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2025
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Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Performance of survey solutions under single-blind controlled testing protocol.

, Authors: Chiemezie Ilonze, Rachel Day, Ethan Emerson, Aidan Duggan, Ryan Brouwer, Dan Zimmerle
Version undefined posted 02 January 2025
Posted
Jan 02, 2025
10.26434/chemrxiv-2025-5ff89
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Computational Design of a Hepatitis B Virus Vaccine Using Multiple Sequence Alignment and Modeller v10.5 for 3D Protein Structure Prediction

, Authors: David Huang, Darrell Deniel, Emanuel Sudiman, Juan Lorell, Arli Aditya Parikesit
Version undefined posted 02 January 2025
Posted
Jan 02, 2025
10.26434/chemrxiv-2025-2bln0
 
Category: Polymer Science
,
Working Paper
, Title:

Preparation of Sequence-controlled Aliphatic Polysulfones by Group Transfer Radical Polymerization

, Authors: Kexiong Gao, Xianjin Wang, Tongkun Wang, Silin Song, Chen Zhu
Version undefined posted 02 January 2025
Posted
Jan 02, 2025
10.26434/chemrxiv-2025-552f9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Augmented and Programmatically Optimized LLM Prompts Reduce Chemical Hallucinations

, Authors: Scott Reed
Version undefined posted 02 January 2025
Posted
Jan 02, 2025
10.26434/chemrxiv-2025-rwgt8
 
Category: Physical Chemistry
,
Working Paper
, Title:

Enabling nondestructive observation of electrolyte composition in batteries with ultralow-field nuclear magnetic resonance

, Authors: Anne M. Fabricant, Román Picazo-Frutos, Florin Teleanu, Gregory J. Rees, Mengjiang Lin, Robert A. House, Peter G. Bruce, John Blanchard, James Eills, Kirill Sheberstov, Dmitry Budker, Danila A. Barskiy, Alexej Jerschow
Version undefined posted 02 January 2025
Posted
Jan 02, 2025
10.26434/chemrxiv-2024-32xj9-v3
 
Category: Catalysis
,
Working Paper
, Title:

Cobaloxime-Based Metalloradical Catalysis: A Versatile Strategy for the Synthesis of Cyclopropenes and Oxazoles

, Authors: Liming Tan, Keyang Wu, Gang Li
Version undefined posted 02 January 2025
Posted
Jan 02, 2025
10.26434/chemrxiv-2025-tzpxn
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Optimised Process to Produce Calcium Acetate from Waste Blue Mussel Shells and its Use as a De-icer

, Authors: Jennifer Murphy, Melissa Morgan, Sachel Christian-Robinson, Megan Fitzgerald, Francesca Kerton
Version undefined posted 02 January 2025
Posted
Jan 02, 2025
10.26434/chemrxiv-2025-6mk86
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Nucleobase catalysts for the enzymatic activation of 8-oxoguanine DNA glycosylase 1

, Authors: Emily C. Hank, Nicholas D'Arcy-Evans, Emma Rose Scaletti, Carlos Benítez-Buelga, Olov Wallner, Florian Ortis, Kaixin Zhou, Liuzhen Meng, Patricia Calvo, Ingrid Almlöf, Elisée Wiita, Sara Kosenina, Andreas Krämer, Maeve Long, Ann-Sofie Jemth, Holly Dawson, Josephine Stewart, Adam Dickey, Mikhael E. Astorga, Marek Varga, Evert J Homan, Martin Scobie, Stefan Knapp, Miguel de Vega, Leandro Sastre, Pål Stenmark, Thomas Helleday, Maurice Michel
Version undefined posted 02 January 2025
Posted
Jan 02, 2025
10.26434/chemrxiv-2023-70gws-v4
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Prediction of acute toxicity of organic contaminants to fish: model development and a novel approach to identify reactive substructures

, Authors: Li Shangyu, Zhang Mingming, Sun Peizhe
Version undefined posted 02 January 2025
Posted
Jan 02, 2025
10.26434/chemrxiv-2025-ft75g
 
Category: Catalysis
,
Working Paper
, Title:

Free-Energy Landscapes and Surface Dynamics in Methane Activation on Ni(511) via Machine Learning and Enhanced Sampling

, Authors: Yezhi Jin, Yinan Xu, Jireh Garcia Sanchez, Gustavo Perez-Lemus, Pablo Zubieta Rico, Massimiliano Delferro, Juan de Pablo
Version undefined posted 02 January 2025
Posted
Jan 02, 2025
10.26434/chemrxiv-2025-6wnm2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Mechanically Cutting Organic Single-Crystal Films

, Authors: Hui-Yao Lin, Fei Tong, Chengyuan Yu, Le Li, Ben L. Feringa, Da-Hui Qu
Version undefined posted 02 January 2025
Posted
Jan 02, 2025
10.26434/chemrxiv-2024-vn9gf-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Martini 3 building blocks for Lipid Nanoparticle design

, Authors: Lisbeth Ravnkilde Kjølbye, Mariana Valério, Markéta Paloncýová, Luis Borges-Araújo, Roberto Pestana-Nobles, Fabian Grünewald, Bart M. H. Bruininks, Rocío Araya-Osorio, Martin Šrejber, Raul Mera-Adasme, Luca Monticelli, Siewert J. Marrink, Michal Otyepka, Sangwook Wu, Paulo C.T. Souza
Version undefined posted 02 January 2025
Posted
Jan 02, 2025
10.26434/chemrxiv-2024-bf4n8-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Thermodynamic Stability and Site-Specific Distribution of Graphitic and Pyridinic Nitrogen in Graphene Moiré on Ru(0001)

, Authors: Buddhika Gedara, Peter Rice, Prescott Evans, Daniel Baranowski, Marcus Sharp, Tom Autrey, Bojana Ginovska, Zdenek Dohnálek, Zbynek Novotny
Version undefined posted 02 January 2025
Posted
Jan 02, 2025
10.26434/chemrxiv-2025-mfhz0
 
Category: Physical Chemistry
,
Working Paper
, Title:

Fundamental acoustic vibrations in nanoscale aluminum coatings.

, Authors: Aleksandr Avramenko
Version undefined posted 02 January 2025
Posted
Jan 02, 2025
10.26434/chemrxiv-2025-x6t1z
 
Category: Nanoscience
,
Working Paper
, Title:

Molecular-Level Characterization of Protein-Nanoparticle Interactions: Orientation, Deformation and Matrix Effects

, Authors: Andrew Northwick, Yinhan Wang, Beza Tuga, Christy Haynes, Rigoberto Hernandez, Erin Carlson
Version undefined posted 02 January 2025
Posted
Jan 02, 2025
10.26434/chemrxiv-2025-s3f6v
 
Category: Materials Chemistry
,
Working Paper
, Title:

Upconverting Green Light to Blue via Solid-State Triplet-Triplet Annihilation in Hydrogen-Bonded Organic Frameworks

, Authors: Alice Li, Subhadip Goswami, David Gostzola, Richard Schaller, Joseph Hupp
Version undefined posted 02 January 2025
Posted
Jan 02, 2025
10.26434/chemrxiv-2025-2bvm7
 
Category: Organic Chemistry
,
Working Paper
, Title:

Draft Technical Report: FAIRSpec-Ready Spectroscopic Data Collections – Preliminary Advice for Researchers and Authors. Part 1: Guidelines

, Authors: Mark Archibald, Ian Bruno, Stuart Chalk, Antony Davies, Robert Hanson, Stefan Kuhn, Robert Lancashire, Henry Rzepa
Version undefined posted 02 January 2025
Posted
Jan 02, 2025
10.26434/chemrxiv-2025-vqhnd
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Light-Driven Paramagnetic Tags for Efficient Pseudocontact Shifts Measurments in Protein NMR Spectroscopy

, Authors: Zhaofei Chai, Qiong Wu, Kai Cheng, Weixuan Wang, Xiaoli Liu, Yujun Xie, Zhen Li, Ling Jiang, Conggang Li
Version undefined posted 02 January 2025
Posted
Jan 02, 2025
10.26434/chemrxiv-2025-m7hkl
 
Category: Catalysis
,
Working Paper
, Title:

Cooperative Photometallobiocatalysis Enables Nonheme Fe Enzyme-Catalyzed Enantioconvergent Radical Decarboxyla-tive Azidation, Thiocyanation and Isocyanation of Redox-Active Esters

, Authors: Liu-Peng Zhao, Ken Lin, Pei-Pei Xie, Huichong Liu, Hengye Xiang, Xin Liu, Yunlong Zhao, Peng Liu, Yang Yang
Version undefined posted 02 January 2025
Posted
Jan 02, 2025
10.26434/chemrxiv-2025-gp5bn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Cost-Efficient Evaluation of Molecular Generative Models' Generalizability in de. novo. Drug Design via a Double-Parameter Mathematical Framework

, Authors: Jie Zhang, Zhilian Dai, Yangyang Deng, PENG GAO
Version undefined posted 02 January 2025
Posted
Jan 02, 2025
10.26434/chemrxiv-2025-n0qpb
 
Category: Materials Science
,
Working Paper
, Title:

Exploiting Transformer-Based Networks and Boosting Algorithms for Ultralow Compressible Boride Design

, Authors: Edirisuriya Siriwardane, Rongzhi Dong, Jianjun Hu, Deniz Cakir
Version undefined posted 02 January 2025
Posted
Jan 02, 2025
10.26434/chemrxiv-2025-z6zfd
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Anaerobic microbial defluorination of polyfluoroalkylether substances (ether PFAS): Transformation pathways and roles of different microorganisms

, Authors: Bosen Jin, Weiyang Zhao, Yiwen Zhu, Zekun Liu, Yaochun Yu, Shun Che, Jinyong Liu, Yujie Men
Version undefined posted 02 January 2025
Posted
Jan 02, 2025
10.26434/chemrxiv-2025-wfkg9
 
Category: Physical Chemistry
,
Working Paper
, Title:

Self-assembly versatility of fatty acid-amino acid conjugates

, Authors: Ali Wang, Shunqing Dong, Junjun Tan
Version undefined posted 02 January 2025
Posted
Jan 02, 2025
10.26434/chemrxiv-2025-jztr4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Zero-Shot Single-point Molecule Optimization Model: Mimicking Medicinal Chemists’ Expertise

, Authors: Zhilian Dai, Jie Zhang, Songyou Zhong, Jiawei Fu, Yangyang Deng, Dan Zhang, Yichao Liu, Peng Gao
Version undefined posted 02 January 2025
Posted
Jan 02, 2025
10.26434/chemrxiv-2025-m82r5
 
Category: Chemical Education
,
Working Paper
, Title:

Harness first principles thinking in problem-based learning for chemical education

, Authors: Junjun Tan, Xinxin Xiao
Version undefined posted 02 January 2025
Posted
Jan 02, 2025
10.26434/chemrxiv-2025-67s9h
 
Category: Materials Science
,
Working Paper
, Title:

Synthesis of Functionalized Biochar Hybrid Particles for Textile Wastewater Treatment

, Authors: Muhammad Irfan, Muhammad Noman Tahir, Muhammad Shahid, Saz Muhammad
Version undefined posted 02 January 2025
Posted
Jan 02, 2025
10.26434/chemrxiv-2025-2492b
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Robust heteronuclear correlations for proteins in ultrafast magic-angle spinning solid-state NMR

, Authors: Hang Xiao, Jian Wang, Huan Tan, Yuefang Gan, Wenjing Liu, Yan Zhang, Jun Yang, Zhengfeng Zhang
Version undefined posted 02 January 2025
Posted
Jan 02, 2025
10.26434/chemrxiv-2025-pnhvq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Unconventional Nonlinear Hall Effects in Twisted Multilayer 2D Materials

, Authors: Mahmut Okyay, Min Choi, Qiang Xu, Adrian Dieguez, Mauro Del Ben, Khaled Ibrahim, Bryan Wong
Version undefined posted 02 January 2025
Posted
Jan 02, 2025
10.26434/chemrxiv-2024-lqvsb-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

(Semi-) Automatic Review Process for Common Compound Characterization Data in Organic Synthesis

, Authors: Yu-Chieh Huang, Pierre Tremouilhac, Stefan Kuhn, Pei-Chi Huang, Chia-Lin Lin, Nils Schlörer, Oskar Taubert, Markus Götz, Nicole Jung, Stefan Bräse
Version undefined posted 02 January 2025
Posted
Jan 02, 2025
10.26434/chemrxiv-2024-1r9tb-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Breaking the trade-off between oil film thickness and viscous friction – n-alcohol-containing lubricants in high-pressure contacts

, Authors: Thomas Reddyhoff, Wren Montgomery, Muhammad Suhaimee, Pushkar Deshpande, Yunhao Xia, Peng Wang, James Ewen
Version undefined posted 02 January 2025
Posted
Jan 02, 2025
10.26434/chemrxiv-2024-0k7w3-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Targeted Molecular Generation With Latent Reinforcement Learning

, Authors: Ragy Haddad, Eleni Litsa, Zhen Liu, Xin Yu, Daniel Burkhardt, Govinda Bhisetti
Version undefined posted 03 January 2025
Posted
Jan 03, 2025
10.26434/chemrxiv-2024-8k8gr-v2
 
Category: Chemical Education
,
Working Paper
, Title:

A Data-Driven Reaction Discovery Strategy Based on Large Language Models

, Authors: Jingyang Zhang
Version undefined posted 03 January 2025
Posted
Jan 03, 2025
10.26434/chemrxiv-2025-pnjg7
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Lipid structure-dependent CD1d functional stabilization and immunomodulation of endogenous glucosylceramides

, Authors: Kazunari Ueki, Risa Nozawa, Takanori Matsumaru, Sho Yamasaki, Yukari Fujimoto
Version undefined posted 03 January 2025
Posted
Jan 03, 2025
10.26434/chemrxiv-2025-h5jgp-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Transmetalation for DNA-based Molecular Electronics

, Authors: Arpan De, Brandon Lu, Yoel P. Ohayon, Karol Woloszyn, William Livernois, Chu-fan Yang, Lara Perren, Chengde Mao, Antia S. Botana, Joshua Hihath, James W. Canary, Ruojie Sha, M.P. Anantram, Simon Vecchioni
Version undefined posted 03 January 2025
Posted
Jan 03, 2025
10.26434/chemrxiv-2025-nkbgv
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Single-step synthesis of a heterometallic [Cu2PdL4]2+ hybrid metal-organic coordination cage

, Authors: Shannon Thoonen, Samuel Walker, Samuel Brandon, Alasdair McKay, Martin Paterson, James Crowley, Kellie Tuck, David Turner
Version undefined posted 03 January 2025
Posted
Jan 03, 2025
10.26434/chemrxiv-2024-lfgkf-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Four-Step Synthesis of (±)-Nanolobatolide via Site-Specific Olefin Functionalization

, Authors: Ashutosh Panigrahi, KIRAN KUMAR PULUKURI
Version undefined posted 03 January 2025
Posted
Jan 03, 2025
10.26434/chemrxiv-2025-k27df
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Revealing the Photochemical Pathways of Nitrate in Water through First-Principles Simulations

, Authors: Kam-Tung Chan, Margaret Berrens, Zekun Chen, C. William McCurdy, Cort Anastasio, Davide Donadio
Version undefined posted 03 January 2025
Posted
Jan 03, 2025
10.26434/chemrxiv-2025-lrx59
 
Category: Physical Chemistry
,
Working Paper
, Title:

Conical Intersections Studied by the Configuration-Interaction-Corrected Tamm-Dancoff Method

, Authors: Lei Xu, Victor M. Freixas, Flavia Aleotti, Donald G. Truhlar, Sergei Tretiak, Marco Garavelli, Shaul Mukamel, Niranjan Govind
Version undefined posted 03 January 2025
Posted
Jan 03, 2025
10.26434/chemrxiv-2025-sv64m
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

LEGOLAS: a Machine Learning method for rapid and accurate predictions of protein NMR chemical shifts.

, Authors: Mikayla Darrows, Dimuthu Kodituwakku, Jinze Xue, Ignacio Pickering, Nicholas Terrel, Adrian Roitberg
Version undefined posted 03 January 2025
Posted
Jan 03, 2025
10.26434/chemrxiv-2025-w2qn8
 
Category: Organic Chemistry
,
Working Paper
, Title:

N-Heterocyclic Carbene-Carbodiimide (NHC-CDI) Adducts: A Systematic Investigation of Electronic Effects on Kinetic and Thermodynamic Properties

, Authors: Le Dung Pham, Briana Krupinsky, Jessica Lamb
Version undefined posted 03 January 2025
Posted
Jan 03, 2025
10.26434/chemrxiv-2025-dzgq0
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Synthesis of Iron Oxide Series to Investigate their Thermal and Kinetic Effect on Surface Adsorption

, Authors: Muhammad Shahid, Muhammad Irfan, Muhammad Noman Tahir, Saz Muhammad
Version undefined posted 03 January 2025
Posted
Jan 03, 2025
10.26434/chemrxiv-2025-c0lw7
 
Category: Materials Science
,
Working Paper
, Title:

Resolving Three-Dimensional Nanoscale Heterogeneities in Lithium Metal Batteries with Cryogenic Electron Tomography

, Authors: Zewen Zhang, Yanbin Li, weijiang zhou, Gongher Wu, Jane Lee, Jiayu Wan, Hao Chen, William Huang, Yusheng Ye, Michael Schmid, Wah Chiu, Yi Cui
Version undefined posted 03 January 2025
Posted
Jan 03, 2025
10.26434/chemrxiv-2025-xtxjn
 
Category: Energy
,
Working Paper
, Title:

Techno-economic Impact of Incineration-Based Waste to Energy Generation Technology in Bangladesh: A Short Review and A Case Study

, Authors: Mohammad Masrur Hossain, Tanvir Shahriar, Md. Navid Inan, M. Ahsan Habib, M. Hasanuzzaman, Mohammad Mehran Hossain
Version undefined posted 03 January 2025
Posted
Jan 03, 2025
10.26434/chemrxiv-2025-qhh28-v2
 
Category: Materials Science
,
Working Paper
, Title:

Harnessing Piezoelectric poly-L-lactic acid (PLLA) for Enhanced Sensing for Aortic Annuloplasty

, Authors: Youssif Merhi, Karem Lozano Montero, Peter Johansen, Matti Mäntysalo, SHWETA AGARWALA
Version undefined posted 03 January 2025
Posted
Jan 03, 2025
10.26434/chemrxiv-2025-zlj11
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Chemical characterization of extracellular vesicles at the sub-vesicle level

, Authors: Nikolaus Hondl, Lena Neubauer, Victoria Ramos-Garcia, Julia Kuligowski, Marina Bishara, Eva Sevcsik, Bernhard Lendl, Georg Ramer
Version undefined posted 03 January 2025
Posted
Jan 03, 2025
10.26434/chemrxiv-2025-4qshd
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Delineating the Effects of Counterions on the Structural and Vibrational Properties of U(IV) Lindqvist Polyoxometalate Complexes

, Authors: Primadi Subintoro, Korey Carter
Version undefined posted 03 January 2025
Posted
Jan 03, 2025
10.26434/chemrxiv-2025-mg1dr
 
Category: Energy
,
Working Paper
, Title:

Understanding the Mechanism of Electrochemical CO2 Capture by Supercapacitive Swing Adsorption

, Authors: Grace Mapstone, Tim M. Kamsma, Zhen Xu, Penelope K. Jones, Alpha A. Lee, Israel Temprano, James Lee, Michael F. L. De Volder, Alexander C. Forse
Version undefined posted 03 January 2025
Posted
Jan 03, 2025
10.26434/chemrxiv-2024-p0wr3-v2
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Metaproteomics in the One Health Framework for Unraveling Microbial Effectors in Microbiomes

, Authors: Robert Heyer, Maximilian Wolf, Dirk Benndorf, Sergio Uzzau, Jana Seifert, Lucia Grenga, Martin Pabst, Heike Schmitt, Bart Mesuere, Tim Van Den Bossche, Sven-Bastiaan Haange, Nico Jehmlich, Mariagrazia Di Luca, Manuel Ferrer, Sergio Serrano-Villar, Jean Armengaud, Helge Bode, Patrick Hellwig, Catherine Robbe Masselot, Renaud Léonard, Paul Wilmes
Version undefined posted 03 January 2025
Posted
Jan 03, 2025
10.26434/chemrxiv-2024-jg1mq-v2
 
Category: Catalysis
,
Working Paper
, Title:

Transition Metal Schiff Base Complexes as Potential Non-Platinum Catalysts for Hydrogen Evolution Reaction: A Comparative Study of Co (II) and Ni (II)

, Authors: Chidi Daniel Chukwu
Version undefined posted 03 January 2025
Posted
Jan 03, 2025
10.26434/chemrxiv-2025-v53df
 
Category: Energy
,
Working Paper
, Title:

Understanding the origin of the extended stability window in water-in-salt electrolytes

, Authors: Dario Gomez Vazquez, Johannes Ingenmey, Katharina A. Trapp, Mathieu Salanne, Maria R. Lukatskaya
Version undefined posted 06 January 2025
Posted
Jan 06, 2025
10.26434/chemrxiv-2025-73brf
 
Category: Catalysis
,
Working Paper
, Title:

Design and First-Principles Calculation of Pt-Doped Phenalene Basket for Enhanced Photocatalytic Hydrogen Evolution: Structural, Optical, and Electronic Insights

, Authors: Chidi Daniel Chukwu
Version undefined posted 06 January 2025
Posted
Jan 06, 2025
10.26434/chemrxiv-2025-j2n26
 
Category: Materials Chemistry
,
Working Paper
, Title:

Methane Pyrolysis by Joule Heating for Graphitic Carbon and Hydrogen Production

, Authors: Abdalla Alghfeli, Hengrui Xu, Benjamin Heronimus, Barathan Jeevaretanam, R. Mitchell Spearrin, Timothy Fisher
Version undefined posted 06 January 2025
Posted
Jan 06, 2025
10.26434/chemrxiv-2025-k8x95
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Secondary Coordination Effects of Adjacent Metal Center in Metal-Nitrogen-Carbon Improve Scaling Relation of Oxygen Electrocatalysis

, Authors: Ke Ye, Yulan Han, Min Hu, P Hu, Mårten Ahlquist, Guozhen Zhang
Version undefined posted 06 January 2025
Posted
Jan 06, 2025
10.26434/chemrxiv-2024-3mjc9-v2
 
Category: Materials Science
,
Working Paper
, Title:

Chemical Termination and Interfacial Redox Behavior of Freestanding SrTiO3

, Authors: Marcus Wohlgemuth, Kapil Nayak, Anton Kaus, Lisa Heymann, Lee-Kang Huang, Alexandros Sarantopoulos, Joachim Thomsen, Rafal Dunin-Borkowski, Victor Rouco, Jacobo Santamaria, Regina Dittmann, Felix Gunkel
Version undefined posted 06 January 2025
Posted
Jan 06, 2025
10.26434/chemrxiv-2025-rcrq6
 
Category: Physical Chemistry
,
Working Paper
, Title:

Cation-controlled diffusion of chloride ions during electrochemical chlorine evolution in acidic media

, Authors: Taejung Lim, Hideshi Ooka, Ryuhei Nakamura
Version undefined posted 06 January 2025
Posted
Jan 06, 2025
10.26434/chemrxiv-2024-rr0c3-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Projecting the environmental effects of expanded copper-nickel mining in the United States for the energy transition: The role of prospective, holistic life cycle analysis demonstrated with a Minnesota case study

, Authors: Jenna Trost, Jennifer Dunn
Version undefined posted 06 January 2025
Posted
Jan 06, 2025
10.26434/chemrxiv-2024-n5czd-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Is BigSMILES the Friend of Polymer Machine Learning?

, Authors: Haoke Qiu, Zhao-Yan Sun
Version undefined posted 06 January 2025
Posted
Jan 06, 2025
10.26434/chemrxiv-2024-bxxhh-v5
 
Category: Materials Chemistry
,
Working Paper
, Title:

Collective Motion of Methylammonium Cations Affects Phase Transitions and Self-Trapped Exciton Emission in A-Site Engineered MAPbI3 Films

, Authors: Chia-Hsun Yeh, Wen-Yu Cheng, Tai-Che Chou, Yi-Chun Liu, Chia-Wei Chang, Yu-Sheng Chen, Chih-Hsing Wang, Shih-Chang Weng, Ian Sharp, Pi-Tai Chou, Chang-Ming Jiang
Version undefined posted 06 January 2025
Posted
Jan 06, 2025
10.26434/chemrxiv-2024-j7bb2-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Structural diversity in 1D hydrogen-bonded chains assembled through bis(triazole) self–association

, Authors: Jordan Smith, Nicholas White
Version undefined posted 06 January 2025
Posted
Jan 06, 2025
10.26434/chemrxiv-2024-nvmzm-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A novel bottom-up approach to find lead-compounds in billion-sized libraries

, Authors: Álvaro Serrano-Morrás, Andrea Bertran-Mostazo, Marina Miñarro-Lleonar, Arnau Comajuncosa-Creus, Adrià Cabello, Carme Labranya, Carmen Escudero, Tian Tian, Inna Khutorianska, Dmytro S. Radchenko, Yurii S. Moroz, Lucas Defelipe, David Ruiz-Carrillo, Maria Garcia-Alai, Robert Schmidt, Matthias Rarey, Patrick Aloy, Carles Galdeano, Jordi Juárez-Jiménez, Xavier Barril
Version undefined posted 06 January 2025
Posted
Jan 06, 2025
10.26434/chemrxiv-2025-lph6p
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Probing the limits of mechanical stability of the mesoporous Metal-Organic Framework DUT-76(Cu) by hydrocarbons physisorption

, Authors: Kai Konowski, Volodymyr Bon, Martin A. Karlsen, Martin Etter, Nadine Bönisch, Ankita De, Stefan Kaskel
Version undefined posted 06 January 2025
Posted
Jan 06, 2025
10.26434/chemrxiv-2025-s2qt4
 
Category: Polymer Science
,
Working Paper
, Title:

Periodicity-aware deep learning for polymers

, Authors: Yuhui Wu, Cong Wang, Xintian Shen, Tianyi Zhang, Peng Zhang, Jian Ji
Version undefined posted 06 January 2025
Posted
Jan 06, 2025
10.26434/chemrxiv-2025-g2mbp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure and synthesis of amatyemides A and B, cyclic octadepsipeptides from South African stromatolites

, Authors: George Neuhaus, Xinhui Yu, Wakana Osaka, Rikito Suzuki, Daphne Mattos, Julius Habiyaremye, Sophia Bonar, Alexandros Polyzois, Rosemary Dorrington, Jane Ishmael, Shinya Oishi, Kerry McPhail
Version undefined posted 06 January 2025
Posted
Jan 06, 2025
10.26434/chemrxiv-2025-87m4s
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Designing A Bioinspired Degradation System for Forever Chemicals in Water Using Molecular Simulations

, Authors: Danny Nguyen, Jesus Valdiviezo
Version undefined posted 06 January 2025
Posted
Jan 06, 2025
10.26434/chemrxiv-2025-tm6js
 
Category: Nanoscience
,
Working Paper
, Title:

Moving Beyond PEG: Poly(2-oxazolines) and Poly(2-oxazines) Alter the Surface Properties of Lipid Nanoparticles

, Authors: Josef Kehrein, Robert Luxenhofer, Alex Bunker
Version undefined posted 06 January 2025
Posted
Jan 06, 2025
10.26434/chemrxiv-2025-v4cjh
 
Category: Physical Chemistry
,
Working Paper
, Title:

Interrogation of the Intermolecular Forces that Drive Bulk Properties of Molecular Crystals with Terahertz Spectroscopy and Density Functional Theory

, Authors: William Stoll, Peter Banks, Steven Dannenberg, Rory Waterman, Luca Catalano, Michael Ruggiero
Version undefined posted 06 January 2025
Posted
Jan 06, 2025
10.26434/chemrxiv-2025-5w2fc
 
Category: Polymer Science
,
Working Paper
, Title:

Untying the knot: A Fully Recyclable, Solvent-Free, Wide-Spectral Photocurable Thermoset Adhesive

, Authors: Natanel Jarach, Michal Cohen, Rivka Gitt, Hanna Dodiuk, Samuel Kenig, Shlomo Magdassi
Version undefined posted 06 January 2025
Posted
Jan 06, 2025
10.26434/chemrxiv-2025-dzlz3
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Where to House Big Data on Small Fragments?

, Authors: Daniel Erlanson, Stephen Burley, James Fraser, Daren Fearon, Dale Kreitler, Maria Cristina Nonato, Naoki Sakai, Jan Wollenhaupt, Manfred S Weiss
Version undefined posted 06 January 2025
Posted
Jan 06, 2025
10.26434/chemrxiv-2025-hjjnj
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Robust Crystal Structure Prediction Method to Support Small Molecule Drug Development with Large Scale Validation and Prospective Studies

, Authors: Dong Zhou, Imanuel Bier, Biswajit Santra, Leif Jacobson, Chuanjie Wu, Adiran Suarez, Barbara Almaguer, Haoyu Yu, Robert Abel, Richard Friesner, Lingle Wang
Version undefined posted 06 January 2025
Posted
Jan 06, 2025
10.26434/chemrxiv-2024-f17zp-v3
 
Category: Catalysis
,
Working Paper
, Title:

Atomistic Dipolar Catalysis: Rules for Catalyst Polarization, Reactant Activation and Conversion

, Authors: Changqing Sun, Chunyang Nie, Yongli Huang, Yong Zhou, Lei Zhang, Biao Wang
Version undefined posted 07 January 2025
Posted
Jan 07, 2025
10.26434/chemrxiv-2025-hc3vc
 
Category: Physical Chemistry
,
Working Paper
, Title:

The Amplified Hydrogen Bond: A Coupling Pair of Asymmetrical, Flexible, and Polarizable Dipoles

, Authors: Changqing Sun, Sanmei Wang, Jushan Wang, yong Zhou, Chunyang Nie, Hengxin Fang, Lei Zhang, Biao Wang
Version undefined posted 07 January 2025
Posted
Jan 07, 2025
10.26434/chemrxiv-2025-cdp7k
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Asemaa, Ma’iingan, and the Seventh Fire’s instructions for assessing sustainability

, Authors: Margaret O'Connell, Kathleen Smith, Mike Wiggins Jr., Marvin DeFoe Shingwe Bines, Neme Clan, James Rasmussen, Esteban Chiriboga, Michael Waasegiizhig Price, Kimberly R. Marion Suiseeya, Jennifer Dunn
Version undefined posted 07 January 2025
Posted
Jan 07, 2025
10.26434/chemrxiv-2025-rbqj6
 
Category: Catalysis
,
Working Paper
, Title:

Platinum carbonyl Chini clusters as catalysts for photocatalytic H2 generation

, Authors: Aleksander Senderowski, Ana Andrea Méndez-Medrano, Isabelle Lampre, Hynd Remita, Dorota Rutkowska-Zbik
Version undefined posted 07 January 2025
Posted
Jan 07, 2025
10.26434/chemrxiv-2025-17d1m
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Fighting Cancer and Alzheimer’s Disease: QuantumFuture’s Docking (QFD) Identifies Dozens of Potent, Safe IDO1 Inhibitors from Natural Products

, Authors: Laszlo Fusti-Molnar
Version undefined posted 07 January 2025
Posted
Jan 07, 2025
10.26434/chemrxiv-2025-0l0b0
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Assembly of Functionalized Organic Fragments via Reductive Activation and (Cross)-Coupling of C2H4, CO, CO2 and/or H2 using a Magnesium-Dinitrogen Complex

, Authors: Dat T. Nguyen, Rahul Mondal, Matthew J. Evans, Joseph M. Parr, Cameron Jones
Version undefined posted 07 January 2025
Posted
Jan 07, 2025
10.26434/chemrxiv-2025-kh927
 
Category: Organic Chemistry
,
Working Paper
, Title:

Visible-Light Photoredox Catalyzed, Facile Synthesis of 2-Amino-1,3,4-Thiadiazoles from Aldehydes and Thiosemicarbazides

, Authors: Sachin M. Thorat, Anindita Bhowmick, Sunderraman Sambasivan, Dr. Ramakrishna G. Bhat
Version undefined posted 07 January 2025
Posted
Jan 07, 2025
10.26434/chemrxiv-2025-rzl3r
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Dehydroglutathione to induce non-reducible glutathionylation for functional analysis

, Authors: Daniel Oppong, Rayavarapu Padmavathi, Dhanushika S. K. Kukulage, Madhu C. Shivamadhu, Elizabeth A. Newberry, Anneliese M. Faustino, Hsin-Yao Tang, Young-Hoon Ahn
Version undefined posted 07 January 2025
Posted
Jan 07, 2025
10.26434/chemrxiv-2025-h5t0g
 
Category: Materials Science
,
Working Paper
, Title:

Order to disorder transition due to entropy in layered and 2D carbides

, Authors: Brian Wyatt, Yinan Yang, Paweł Michałowski, Tetiana Parker, Yamilée Morency, Francesca Urban, Givi Kadagishvili, Manushree Tanwar, Sixbert Muhoza, S. Kartik Nemani, Annabelle Bedford, Hui Fang, Zachary Hood, Junwoo Jang, Krutarth Kamath, Bethany Wright, Rebecca Disko, Anupma Thakur, Sanguk Kan, Neil Ghosh, Xianfan Xu, Zahra Fakhraai, Yury Gogotsi, Aleksandra Vojvodic, De-en Jiang, Babak Anasori
Version undefined posted 07 January 2025
Posted
Jan 07, 2025
10.26434/chemrxiv-2025-7f2c4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Live Cell BRET Probe to Quantify PRMT5-MTA Uncompetitive Target Engagement

, Authors: Elisabeth Rothweiler, Ani Michaud, Jakub Stefaniak, Usha Singh, James Vasta, Michael Beck, Jennifer Ward, Catherine Rogers, Esra Balıkçı, Jeppe Tranberg-Jensen, Jesper Hansen, Peter Loppnau, Paul Brennan, Peter Tonge, Matthew Robers, Kilian Huber
Version undefined posted 07 January 2025
Posted
Jan 07, 2025
10.26434/chemrxiv-2025-318k4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Label-Free Identification of Tumor Tissues by Coherent Nonlinear Vibrational Mode Imaging

, Authors: Bin Yang, Jianyu Ren, Chun-Chieh Yu, Zixuan Wang, Minghui Cao, Shizhen Emily Wang, Wei Xiong
Version undefined posted 07 January 2025
Posted
Jan 07, 2025
10.26434/chemrxiv-2025-wbt2v
 
Category: Materials Science
,
Working Paper
, Title:

Visualizing Diverse Lithium Growth and Stripping Behaviors in Anode-Free Solid-State Batteries with Operando X-ray Tomography

, Authors: Stephanie Sandoval, Douglas Nelson, Hari Sridhara, Talia Thomas, John Lewis, Kelsey Cavallaro, Pavel Shevchenko, Neil Dasgupta, Francois Usseglio-Viretta, Donal Finegan, Matthew McDowell
Version undefined posted 07 January 2025
Posted
Jan 07, 2025
10.26434/chemrxiv-2025-1hflr
 
Category: Polymer Science
,
Working Paper
, Title:

In situ NMR to monitor bulk photopolymerization kinetics

, Authors: Luis L. Jessen, Kameron Hansen, George B. Crull, Tanner L. Grover, C. Allan Guymon
Version undefined posted 07 January 2025
Posted
Jan 07, 2025
10.26434/chemrxiv-2025-78s3j
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computed isotope shifts of high-frequency vibrational modes exceed thermal noise in propionate bound to a human olfactory receptor

, Authors: Jacob Williams, Piotr Marszalek, Weitao Yang
Version undefined posted 07 January 2025
Posted
Jan 07, 2025
10.26434/chemrxiv-2024-242tq-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Localized Surface Plasmon Resonance in CuGaS2 Nanoparticles Dictated by Crystal Phase

, Authors: Keito Sano, Daniel Packwood, Masanori Sakamoto
Version undefined posted 07 January 2025
Posted
Jan 07, 2025
10.26434/chemrxiv-2024-xpv5b-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Supersaturation, Nucleation, and Phase Separation of Mesoscopic Materials

, Authors: Jingyu Kang, Donghee Kim, Sanggeun Song, Jonghwa Han, Yongwon Jung, Sangwoon Yoon, Youngjae Ryu, Sungjee Kim, Byung Hyo Kim, Jeong-Mo Choi, Mino Yang, Joonkyung Jang, Taeghwan Hyeon, Jungwon Park, Ji-Hyun Kim, Jaeyoung Sung
Version undefined posted 07 January 2025
Posted
Jan 07, 2025
10.26434/chemrxiv-2024-62546-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantum Dynamics Simulations of the Polariton Transport

, Authors: Benjamin Chng, Elious Mondal, Wenxiang Ying, Pengfei Huo
Version undefined posted 08 January 2025
Posted
Jan 08, 2025
10.26434/chemrxiv-2024-mjd75-v2
 
Category: Materials Science
,
Working Paper
, Title:

Leveraging High-throughput Molecular Simulations and Machine Learning for the Design of Chemical Mixtures

, Authors: Alex K. Chew, Mohammad Atif Faiz Afzal, Zach Kaplan, Eric M. Collins, Suraj Gattani, Mayank Misra, Anand Chandrasekaran, Karl Leswing, Mathew D. Halls
Version undefined posted 08 January 2025
Posted
Jan 08, 2025
10.26434/chemrxiv-2024-4lff6-v4
 
Category: Catalysis
,
Working Paper
, Title:

Photosulfoxidation catalysis as the driving principle for the deazaoxaflavin photoredox catalyst formation

, Authors: Karolína Křížová, Rimeh Ismail, Tung Anh Nguyen, Marek Bříza, Anna Geleverya, Valentino Guerra, Petr Kovaricek
Version undefined posted 08 January 2025
Posted
Jan 08, 2025
10.26434/chemrxiv-2024-0h9t2-v3
 
Category: Organic Chemistry
,
Review
, Title:

Advances in sulfur fluoride exchange for chemical biology

, Authors: Tobias N. Hansen, Marcos San Segundo, Annika M. Mergel, Christian Adam Olsen
Version undefined posted 08 January 2025
Posted
Jan 08, 2025
10.26434/chemrxiv-2024-bncb0-v2
 
Category: Catalysis
,
Working Paper
, Title:

Coordination environments of platinum single atom catalysts from NMR fingerprints

, Authors: Jonas Koppe, Alexander V. Yakimov, Domenico Gioffrè, Marc-Eduard Usteri, Thomas Vosegaard, Guido Pintacuda, Anne Lesage, Andrew J. Pell, Sharon Mitchell, Javier Pérez-Ramírez, Christophe Copéret
Version undefined posted 08 January 2025
Posted
Jan 08, 2025
10.26434/chemrxiv-2024-gf7qp-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Optimizing Solid-Phase Protein Synthesis: A Systematic Study of Solid Supports and Mild Cleavage Techniques

, Authors: Jianyi Han, Bobo Dang
Version undefined posted 08 January 2025
Posted
Jan 08, 2025
10.26434/chemrxiv-2025-jlc89
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

GESim: Ultrafast Graph-Based Molecular Similarity Calculation via von Neumann Graph Entropy

, Authors: Hiroaki Shiokawa, Shoichi Ishida, Kei Terayama
Version undefined posted 08 January 2025
Posted
Jan 08, 2025
10.26434/chemrxiv-2025-gm6vk
 
Category: Nanoscience
,
Working Paper
, Title:

Modulation of photoacoustic NIR BODIPY self-assembly in theranostic solid lipid nanoparticles via alpha-group variation: influence on spectral and nanostructural properties

, Authors: Clément LINGER, Frédéric Gobeaux, Mathieu Lordez, Justine Coïs, Rachel Méallet, Gilles Clavier, Nicolas Tsapis, Jérome Gateau
Version undefined posted 08 January 2025
Posted
Jan 08, 2025
10.26434/chemrxiv-2025-b8qcm
 
Category: Catalysis
,
Working Paper
, Title:

Enhancing Electrocatalytic Ammonia Oxidation Using Super-Concentrated Electrolytes

, Authors: Yongzhen Jin, Changming Ke, Yang Liu, Jianhui Wang
Version undefined posted 08 January 2025
Posted
Jan 08, 2025
10.26434/chemrxiv-2025-2b7s6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Water Nanofilms Mediate Adhesion and Heat Transfer at Hematite-Hydrocarbon Interfaces

, Authors: Fionn Carman, Fernando Bresme, Billy Wu, Daniele Dini, James P. Ewen
Version undefined posted 08 January 2025
Posted
Jan 08, 2025
10.26434/chemrxiv-2025-fm4nl
 
Category: Physical Chemistry
,
Working Paper
, Title:

Substantial Magnetic Fields Arising from Ballistic Ring Currents in Single-molecule Junctions

, Authors: William Bro-Jørgensen, Stephan P. A. Sauer, Gemma C. Solomon, Marc H. Garner
Version undefined posted 08 January 2025
Posted
Jan 08, 2025
10.26434/chemrxiv-2025-9hqwk
 
Category: Materials Science
,
Working Paper
, Title:

Chiral supramolecular assembly to enhance the magneto-optical rotation of organic materials

, Authors: Leo Delage-Laurin, David Reger, Abdusalom Suleymanov, Zachary Nelson, Louis Minion, Steven Kooi, Jochen Brandt, Giuliano Siligardi, Robert Cameron, Jessica Wade, Timothy Swager, Matthew Fuchter
Version undefined posted 08 January 2025
Posted
Jan 08, 2025
10.26434/chemrxiv-2025-0ft6r
 
Category: Catalysis
,
Working Paper
, Title:

Formation and Reactivity of Silicon Oxyhydrides in Nickel Hydrogenation Catalysts Supported on Silica

, Authors: Bram T. Kappé, Robin Vogel, Jaap N. Louwen, Bettina Baumgartner, Bert M. Weckhuysen, Matteo Monai
Version undefined posted 08 January 2025
Posted
Jan 08, 2025
10.26434/chemrxiv-2025-bd0d8
 
Category: Physical Chemistry
,
Working Paper
, Title:

Direct observation of reversible single-crystal-to-single-crystal E⇄Z photoisomerization of an azo molecule

, Authors: Tongtong Dang, Yixin He, Xuanchi Yu, Zhao-Yang Zhang, Lingling Li, Tao Li
Version undefined posted 08 January 2025
Posted
Jan 08, 2025
10.26434/chemrxiv-2025-zjpgl
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Emerging concepts in immuno-oncology: Insights from natural language processing (NLP)-driven co-occurrence analysis

, Authors: Kavita A Iyer, Rumiana Tenchov, Julian M Ivanov, Qiongqiong Angela Zhou
Version undefined posted 08 January 2025
Posted
Jan 08, 2025
10.26434/chemrxiv-2025-b3941
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Beyond Numerical Hessians: Higher-Order Derivatives for Machine Learning Interatomic Potentials via Automatic Differentiation

, Authors: Nils Gönnheimer, Karsten Reuter, Johannes T. Margraf
Version undefined posted 08 January 2025
Posted
Jan 08, 2025
10.26434/chemrxiv-2025-p97c2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A systematic approach to parameterization of disaccharides for the Martini 3 coarse-grained force-field

, Authors: Astrid F. Brandner, Iain P. S. Smith, Siewert J. Marrink, Paulo C. T. Souza, Syma Khalid
Version undefined posted 08 January 2025
Posted
Jan 08, 2025
10.26434/chemrxiv-2025-68mnk
 
Category: Materials Science
,
Working Paper
, Title:

Large-scale Atomistic Simulations of Lithium Diffusion in a Graphite Anode with a Machine Learning Force Field

, Authors: Jianli Cheng, James Stevenson, Garvit Agarwal, John Weber, Leif Jacobson, Karl Leswing
Version undefined posted 08 January 2025
Posted
Jan 08, 2025
10.26434/chemrxiv-2025-m2g7s
 
Category: Materials Science
,
Working Paper
, Title:

Thermodynamics of Self Assembly and Supramolecular Transitions using Enhanced Sampling

, Authors: Zhitong Jiang, Zachariah Vicars, Suruchi Fialoke, Sumanth N. Jamadagni, Peter H. Koenig, Amish J. Patel
Version undefined posted 08 January 2025
Posted
Jan 08, 2025
10.26434/chemrxiv-2025-k6kt5
 
Category: Polymer Science
,
Working Paper
, Title:

RDRP of β-alanine for DOX-release as a Proof-of-Concept dye Encapsulation for Nanoparticle Synthesis.

, Authors: Subrata Dolui
Version undefined posted 08 January 2025
Posted
Jan 08, 2025
10.26434/chemrxiv-2025-3rdw8
 
Category: Catalysis
,
Working Paper
, Title:

Computational Insights into Hydrogen Interaction with the Ru (101 ̅1) and Ru (101 ̅0) Surfaces: Implications for Alkane and Polyolefin Hydrogenolysis

, Authors: Fabio Colasuonno, Sohaib Umer, Martina Lessio
Version undefined posted 08 January 2025
Posted
Jan 08, 2025
10.26434/chemrxiv-2025-x59s5
 
Category: Materials Science
,
Working Paper
, Title:

Uncovering the dynamic CO2 gas uptake behaviour of CALF-20 (Zn) under varying conditions via positronium lifetime analysis

, Authors: Ahmed G. Attallah, Volodymyr Bon, Eric Hirschmann, Maik Butterling, Andreas Wagner, Radosław Zaleski, Stefan Kaskel
Version undefined posted 08 January 2025
Posted
Jan 08, 2025
10.26434/chemrxiv-2025-1xc9h
 
Category: Nanoscience
,
Working Paper
, Title:

Conductance measurements of polar molecules in a non-conducting solvent

, Authors: Clark Otey, Mukund Sharma, Jazmine Prana, Thomas Czyszczon-Burton, Alejandro Hernandez, Michael Inkpen
Version undefined posted 08 January 2025
Posted
Jan 08, 2025
10.26434/chemrxiv-2025-z7w2k
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective Ring Opening of Azetidines via Charge Recognition in Hydrogen-Bond-Donor Catalysis

, Authors: Joseph Gair, Mayuko Isomura, Corin Wagen, Daniel Strassfeld, Eric Jacobsen
Version undefined posted 08 January 2025
Posted
Jan 08, 2025
10.26434/chemrxiv-2025-3cvgr
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Evaluating electrospun polycaprolactone fibers for blood-contacting applications

, Authors: Muzammil Kuddushi, Aishwarya Pawar, Mehdi Ghaffari Sharaf, Larry Unsworth, Xuehua Zhang
Version undefined posted 08 January 2025
Posted
Jan 08, 2025
10.26434/chemrxiv-2025-qvt7v
 
Category: Materials Science
,
Working Paper
, Title:

Impact of Mg2+ and pH on Amorphous Calcium Carbonate Nanoparticle Formation: Implications for Biomineralization and Ocean Acidification

, Authors: Lucas Kuhrts, Hadar Shaked, Johanna Sklar, Elena Prudnikov, Sylvain Prevost, Gouranga Manna, Michael Sztucki, Alexander Katsman, Boaz Pokroy
Version undefined posted 08 January 2025
Posted
Jan 08, 2025
10.26434/chemrxiv-2025-zrkfn
 
Category: Materials Chemistry
,
Working Paper
, Title:

Oxide’s Acidity Prediction in Smith Scale Using a Simple Linear Model

, Authors: Wen Xing, Yngve Larring, Kai Bao
Version undefined posted 08 January 2025
Posted
Jan 08, 2025
10.26434/chemrxiv-2024-kq9wl-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

GPT like transformer based conditional molecule generator and a high drug-likeness (QED) dataset generation

, Authors: Wen Xing, Juan Yang
Version undefined posted 08 January 2025
Posted
Jan 08, 2025
10.26434/chemrxiv-2024-tq75v-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

A pilot study on the spatial distribution of iron concentration in the groundwater of Dimapur district, Nagaland, India

, Authors: Akito I Sema, Sanjay Chaudhuri, Diwakar Tiwari, Jhimli Bhattacharyya
Version undefined posted 09 January 2025
Posted
Jan 09, 2025
10.26434/chemrxiv-2025-bsqdv
 
Category: Materials Chemistry
,
Working Paper
, Title:

Substituted Fullerenes for Enhanced Optical Nuclear Hyperpolarization in Random Orientations

, Authors: Keita Sakamoto, Katsuki Miyokawa, Tomoyuki Hamachi, Haoxuan Zhang, Jiarui Song, Kenichiro Tateishi, Tomohiro Uesaka, Hiroshi Imahori, Yuki Kurashige, Nobuhiro Yanai
Version undefined posted 09 January 2025
Posted
Jan 09, 2025
10.26434/chemrxiv-2025-lkgpg
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

The Microbiologist’s Guide to Metaproteomics

, Authors: Tim Van Den Bossche, Jean Armengaud, Dirk Benndorf, Jose Alfredo Blakeley-Ruiz, Madita Brauer, Kai Cheng, Marybeth Creskey, Daniel Figeys, Lucia Grenga, Timothy J Griffin, Céline Henry, Robert L Hettich, Tanja Holstein, Pratik D Jagtap, Nico Jehmlich, Manuel Kleiner, Benoit J Kunath, Xuxa Malliet, Lennart Martens, Subina Mehta, Bart Mesuere, Zhibin Ning, Alessandro Tanca, Sergio Uzzau, Pieter Verschaffelt, Jing Wang, Paul Wilmes, Xin Zhang, Leyuan Li
Version undefined posted 09 January 2025
Posted
Jan 09, 2025
10.26434/chemrxiv-2025-rh2q9
 
Category: Polymer Science
,
Working Paper
, Title:

Degradable Water-Soluble Polymer Prodrugs for Subcutaneous Delivery of Irritant Anticancer Drugs

, Authors: Léa Guerassimoff, Jingming Cao, Michaelle Auguste, Amaury Bossion, Chen Zhu, Dao Le, Catherine Cailleau, Safa Mohamed Ismail, Françoise Mercer-Nomé, Julien Nicolas
Version undefined posted 09 January 2025
Posted
Jan 09, 2025
10.26434/chemrxiv-2025-0txsj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Investigating substrate binding mechanism in prolyl oligopeptidase through molecular dynamics

, Authors: Sylwia Czach, Katarzyna Walczewska-Szewc
Version undefined posted 09 January 2025
Posted
Jan 09, 2025
10.26434/chemrxiv-2025-pf0tn
 
Category: Energy
,
Review
, Title:

A Nanoscale view of Solid-State Batteries

, Authors: Mohamad Khoshkalam, Fardin Ghaffari-Tabrizi, Dennis Christensen
Version undefined posted 09 January 2025
Posted
Jan 09, 2025
10.26434/chemrxiv-2025-s87p9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

peptidy: A light-weight Python library for peptide representation in machine learning

, Authors: Rıza Özçelik, Laura van Weesep, Sarah de Ruiter, Francesca Grisoni
Version undefined posted 09 January 2025
Posted
Jan 09, 2025
10.26434/chemrxiv-2024-bm3lv-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Improving pKa prediction accuracy with reparametrized force fields and free energy calculations

, Authors: Carter J. Wilson, Vytautas Gapsys, Bert L. de Groot
Version undefined posted 09 January 2025
Posted
Jan 09, 2025
10.26434/chemrxiv-2024-btnq5-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Charge Transfer and Recombination Pathways through Fullerene Guests in Porphyrin-based MOFs

, Authors: Alison Arissa, Thomas Rose, Noemi Leick, Stefan Grimme, Justin Johnson, Jenny Lockard
Version undefined posted 09 January 2025
Posted
Jan 09, 2025
10.26434/chemrxiv-2024-nkf2f-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

On Water Quality of Nagaland, North-eastern India: A Short Review and Statistical Analyses

, Authors: Akito I Sema, Sanjay Chaudhuri, T. Tiakaba Jamir, Jhimli Bhattacharyya
Version undefined posted 09 January 2025
Posted
Jan 09, 2025
10.26434/chemrxiv-2025-5dqdt
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Synergistic Stabilization of Pea Protein Isolate Solutions with Xanthan and Low Acyl Gellan Gums

, Authors: Rodrigo Contreras, Antonia Mayne-Nicholls, Geronimo Lauzan, Marisol Pizarro
Version undefined posted 09 January 2025
Posted
Jan 09, 2025
10.26434/chemrxiv-2025-qrg4q
 
Category: Organic Chemistry
,
Working Paper
, Title:

Primitive chemically fueled reaction cascade for dissipative droplets

, Authors: Ali Wang, Morten Jannik Bjerrum, Preben Graae Sørensen, Junjun Tan
Version undefined posted 09 January 2025
Posted
Jan 09, 2025
10.26434/chemrxiv-2025-bdgh6
 
Category: Physical Chemistry
,
Working Paper
, Title:

Temperature controlled O-PTIR measurements and photothermal signal increase at lower temperatures

, Authors: Karolina Kadela, Szymon Tott, Karolina Kosowska, Tomasz Wrobel
Version undefined posted 09 January 2025
Posted
Jan 09, 2025
10.26434/chemrxiv-2025-xtzxh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accurate calculation of electron paramagnetic resonance parameters for molybdenum compounds

, Authors: Maria Drosou, Iris Wehrung, Dimitrios A. Pantazis, Maylis Orio
Version undefined posted 09 January 2025
Posted
Jan 09, 2025
10.26434/chemrxiv-2025-t65dj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Optical Properties of New Donor–Acceptor Dyes for RNA Imaging: Insights from Ab Initio and H¨uckel’s Model Calculations

, Authors: Goran Giudetti, Moon Jung Kim, Yida Li, Chao Zhang, Anna I. Krylov
Version undefined posted 09 January 2025
Posted
Jan 09, 2025
10.26434/chemrxiv-2025-93w58
 
Category: Physical Chemistry
,
Working Paper
, Title:

P1 center network in high-pressure high-temperature diamonds is a readily accessible source of nuclear hyperpolarization at 14 T

, Authors: Quentin Stern, Jinlei Cui, Raj Chaklashiya, Celeste Tobar, Martyna Judd, Orit Nir-Arad, Daphna Shimon, Ilia Kaminker, Hiroki Takahashi, Jagadishwar R. Sirigiri, Songi Han
Version undefined posted 09 January 2025
Posted
Jan 09, 2025
10.26434/chemrxiv-2025-3r9qt
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Deciphering the unique mechanism whereby bis-sulfonamido-2-phenylbenzoxazole (PBZ) GroEL/ES inhibitors modulate chaperonin ATPase and client protein folding functions.

, Authors: Mckayla Stevens, Emma Doud, Javiera Norambuena, Katelyn Tepper, Haddie DeHart, Carlee A. Trindl, Richard Carpenter, Eli Chapman, Jeffrey M. Boyd, Clark Wells, Qiuyan Chen, Steven M. Johnson
Version undefined posted 09 January 2025
Posted
Jan 09, 2025
10.26434/chemrxiv-2025-qs33s
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Hot-Nucleic Acid Lateral Flow Assay (Hot-NALFA): A Novel Method for Point Mutation Detection

, Authors: Priyanka Agarwal, Shubham Agrawal, Bhushan Toley
Version undefined posted 09 January 2025
Posted
Jan 09, 2025
10.26434/chemrxiv-2025-1c3w4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Catalytic allylation of native hexoses and pentoses in water with indium

, Authors: Tapas Adak, Travis Menard, Matthew Albritton, Federico Florit, Martin Burke, Klavs Jensen, Scott Denmark
Version undefined posted 09 January 2025
Posted
Jan 09, 2025
10.26434/chemrxiv-2025-htb6x
 
Category: Materials Science
,
Working Paper
, Title:

Autonomous Organic Synthesis for Redox Flow Batteries via Flexible Batch Bayesian Optimization

, Authors: Clara Tamura, Heather Job, Henry Chang, Wei Wang, Yangang Liang, Shijing Sun
Version undefined posted 09 January 2025
Posted
Jan 09, 2025
10.26434/chemrxiv-2025-l1bzs
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Catechol chemistry unleashed: Spontaneous reactions in physiologically-relevant media

, Authors: Christopher Dieni, Brett Spiess
Version undefined posted 09 January 2025
Posted
Jan 09, 2025
10.26434/chemrxiv-2025-5zs9m
 
Category: Catalysis
,
Working Paper
, Title:

"Advanced Computational Insights into Ni(II) Schiff Base Complexes: Addressing Sluggish Kinetics and Stability Challenges in Oxygen Reduction Reaction Catalysis"

, Authors: Chidi Daniel Chukwu
Version undefined posted 09 January 2025
Posted
Jan 09, 2025
10.26434/chemrxiv-2025-sbm6r
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ozone-Free Protocol for Hydrodealkenylation via Peroxide Formation and Fragmentation

, Authors: Shingo Harada, Rachel Cantrell, Tatianna Tyler, Jacob Newman, Isaiah Aguilar, Minghao Wang, Daria Kim, Yingchuan Zhu, Timothy Newhouse
Version undefined posted 09 January 2025
Posted
Jan 09, 2025
10.26434/chemrxiv-2025-xwbdj
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Phenylboronic acids as pH-selective ligands for arylsulfatase B: a lead for pharmacological chaperones against Maroteaux–Lamy syndrome

, Authors: Fumika Karaki, Kyoko Hidaka, Yuko Nishiyama, Ami Taniguchi, Yuichi Hashimoto, Kenji Ohgane, Hideaki Fujii
Version undefined posted 09 January 2025
Posted
Jan 09, 2025
10.26434/chemrxiv-2025-xjj46
 
Category: Materials Chemistry
,
Working Paper
, Title:

Molecular thermal engine based on a highly flexible elastic crystal

, Authors: Hinako Kato, Yoji Horii, Chiharu Watanabe, Toshiyuki Sasaki, Kouhei Ichiyanagi, Mariko Noguchi, Hiroki Fujimori, Taro Yamamoto, Hal Suzuki, Yuichi Hirai, Takahito Ohmura, Keigo Yano, Shotaro Hayashi, Takashi Kajiwara
Version undefined posted 09 January 2025
Posted
Jan 09, 2025
10.26434/chemrxiv-2025-tpnjj
 
Category: Catalysis
,
Working Paper
, Title:

Surface modification of sputtered, thin film silver electrodes for sustainable and highly efficient electroreduction of CO2 to CO

, Authors: Domenico Grammatico, Janine Lichtenberger, Christian M. Pichler, Matthias Kogler, Theodoros Dimopoulos, Helena Kern
Version undefined posted 09 January 2025
Posted
Jan 09, 2025
10.26434/chemrxiv-2024-q7lwd-v4
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Classification of apricot varieties by infrared spectroscopy and machine learning

, Authors: Jaume Béjar-Grimalt, David Pérez-Guaita, Ángel Sánchez-Illana, Rodolfo García Contreras, Rashmi Kataria, Sylvie Bureau, Miguel de la Guardia, Frédéric Cadet
Version undefined posted 09 January 2025
Posted
Jan 09, 2025
10.26434/chemrxiv-2025-f76xt
 
Category: Materials Science
,
Working Paper
, Title:

Transferable predictions of energetic and structural properties for refractory solid solution alloys across chemical compositions

, Authors: Massimiliano Lupo Pasini, Pei Zhang, Jong Youl Choi, German Samolyuk, Markus Eisenbach, Ying Yang
Version undefined posted 09 January 2025
Posted
Jan 09, 2025
10.26434/chemrxiv-2025-3lrwh
 
Category: Energy
,
Working Paper
, Title:

Modulating Surface Redox Reactions and Solvated Electron Emission on Boron-Doped Diamond by (Photo)Electrochemistry

, Authors: Arsène Chemin, Louis Godeffroy, Marin Rusu, Michael Drisch, Maik Finze, Peter Knittel, Anke Krueger, Tristan Petit
Version undefined posted 09 January 2025
Posted
Jan 09, 2025
10.26434/chemrxiv-2025-47rf0
 
Category: Organic Chemistry
,
Working Paper
, Title:

Primitive thioesterification/hydrolysis reaction cycles for dissipative assemblies

, Authors: Ali Wang, Morten Jannik Bjerrum, Preben Graae Sørensen, Junjun Tan
Version undefined posted 09 January 2025
Posted
Jan 09, 2025
10.26434/chemrxiv-2025-xczf7
 
Category: Energy
,
Working Paper
, Title:

Unveiling a Critical Exothermic Reaction in the Thermal Runaway of Lithium-Ion Batteries

, Authors: Yangfan Lin, Jiahao Chen, Yuqi Liu, Lei Liu, Han Zhang, Li Wang, Xiangming He, Jianhui Wang
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-707xr
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

HSADab2025: AI-powered Modelling of Human Serum Albumin

, Authors: Lei Zheng, Xiaohui Wang, Xiao Liu, Mao Wang, John Zeng Hui Zhang, Zuo-yuan Zhang, Zhaoxi Sun
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-mx3fh
 
Category: Materials Science
,
Working Paper
, Title:

Interface Morphogenesis with a Deformable Secondary Phase in Solid-State Lithium Batteries

, Authors: Sun Geun Yoon, Bairav Vishnugopi, Douglas Nelson, Adrian Xiao Bin Yong, Yingjin Wang, Stephanie Sandoval, Talia Thomas, Kelsey Cavallaro, Pavel Shevchenko, Elif Pınar Alsaç, Congcheng Wang, Aditya Singla, Julia Greer, Elif Ertekin, Partha Mukherjee, Matthew McDowell
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-xdzgq
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Self-Assembled PROTACs Enable Glycoproteins Degradation in the Living Cells.

, Authors: Haoyu Chen, Pavel Kielkowski
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-gpmkf
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Poly(lactic acid) nanoplastics through laser ablation: Establishing a reference model for mimicking biobased nanoplastics in aquatic environments

, Authors: Malavika Manju Sudheer, Arezou Fazli, Stefania Sganga, Nicolla Tirelli, Riccardo Carzino, Marina Veronesi, Kirill Khabarov, Athanassia Athanassiou, Despina Fragouli
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-7glks
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Generation and Reactivity of a High-Spin Iron(IV)-Oxo Complex that is Stable at Ambient Temperatures

, Authors: Christopher Hastings, William Brennessel, Brandon Barnett
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-4d00t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

JOYCE3.0: A General Protocol for the Specific Parameterization of Accurate Intramolecular Quantum Mechanically Derived Force-Fields

, Authors: Samuele Giannini, Pablo M. Martinez, Abderrahmane Semmeq, J. Pablo Galvez, Anna Piras, Alessandro Landi, Daniele Padula, J.G. Vilhena, Javier Cerezo, Giacomo Prampolini
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-2f149
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective Total Synthesis of Griseocazine D2 & D3

, Authors: Subhasish Pradhan, Rajesh Viswanathan
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-v596v
 
Category: Catalysis
,
Working Paper
, Title:

Computer-Aided Design of Stability Enhanced Nicotinamide Cofactor Biomimetics

, Authors: Alexandra Platt, Heidi Klem, Sam Mallinson, Yannick Bomble, Robert Paton
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-kjf9p
 
Category: Physical Chemistry
,
Working Paper
, Title:

Deciphering the Cu(I):O2 to Cu(II):O2- Transition along the Binding Pathway through Computational Transient X-ray Absorption Spectra

, Authors: Sheng-Yu Wang, Jun-Rong Zhang, Guoyan Ge, Weijie Hua
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-8v846
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Measuring Size and Shape Heterogeneity in AAVs with Ion Mobility Mass Spectrometry

, Authors: Ellen Liggett, Keith Richardson, David Langridge, Kevin Giles, Ian Anderson, Kamila Pacholarz, Paul Getty, Michael Walker, Jakub Ujma, Perdita Barran
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-k3g05
 
Category: Organic Chemistry
,
Working Paper
, Title:

Strain-Enabled Radical-Polar Crossover Annulation: A Unified Strategy to Access Spiro-, Fused-, and Enantioenriched-Aza/Oxa-Bicyclo[3.1.1]hepatanes

, Authors: Bhismalochan Ghorai, Buddhadeb Sahana, Durga Prasad Hari
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2024-px1f3-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Solvation Thermodynamic Costs of Cognate Binding Site Formation

, Authors: Yeonji Ji, Vjay Molino, Steven Ramsey, Tom Kurtzman
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2024-hdk1p-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

On the Role of α-Alumina in the Origin of Life: Surface Driven Assembly of Amino Acids

, Authors: Ruiyu Wang, Richard C. Remsing, Michael L. Klein, Eric Borguet, Vincenzo Carnevale
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2024-qjq83-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Scale matters: simulation of nanoscopic dendrite initiation in the lithium solid electrolyte interphase using a machine learning potential

, Authors: Sherif Abdulkader Tawfik, Linh La, Tri Nguyen, Truyen Tran, Sunil Gupta, Svetha Venkatesh
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2024-86s6m-v2
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Metaproteomics beyond databases: addressing the challenges and potentials of de novo sequencing

, Authors: Tim Van Den Bossche, Denis Beslic, Sam van Puyenbroeck, Tomi Suomi, Tanja Holstein, Lennart Martens, Laura L. Elo, Thilo Muth
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2024-4v6q0-v2
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Modeling Boltzmann weighted structural ensembles of proteins using AI based methods

, Authors: Akashnathan Aranganathan, Xinyu Gu, Dedi Wang, Bodhi Vani, Pratyush Tiwary
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2024-6f9h6-v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Disintegration of water nanodroplet in oil: Impact of amphiphile self-assembly, surface heterogeneity, and protrusions

, Authors: Nitesh Kumar
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2024-4tfz1-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Nanoplastic-induced Disruption of DPPC and Palmitic Acid Monolayers: Implications for Membrane Integrity

, Authors: Shamma Jabeen Proma, Biswajit Biswas, Mohamed Yaseen Noor, Heather C. Allen
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2024-sfk57-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Listening to the formation of polymorphs in a ball-mill

, Authors: Eloïse Marie Samantha Parlier, Kinann Al Amir, Thomas-Xavier Métro, Pierre Granjon, Danielle Laurencin, César Leroy
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2024-4w0kc-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stereoselective Synthesis of Mirogabalin via 1,4-Selective Addition of Lithioacetonitrile to Alkylidene Malonate

, Authors: Hidenori Ochiai, Taiki Mihara, Miwa Sasagawa, Akira Nishiyama
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2024-vnwg3-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The Hexaphenyl-1,2-Diphosphonium Dication [Ph3P–PPh3]2+

, Authors: Fabian Dankert, Simon P. Muhm, Chandan Nandi, Sergi Danés, Sneha Mullassery, Petra Herbeck-Engel, Bernd Morgenstern, Robert Weiss, Pedro Salvador Sedano, Dominik Munz
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-xt8vg
 
Category: Earth, Space, and Environmental Chemistry
,
Review
, Title:

Current Approaches and Challenges in Advanced Oxidation Processes for Nanoplastic Degradation

, Authors: Arezou Fazli, Athanassia Athanassiou, Despina Fragouli
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-r15f3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Triggered ‘capture-and-release’ enables a high-affinity re-binding strategy for sensitivity enhancement in lateral flow assays

, Authors: Chapman Ho, Clíona McMahon, John-Paul Ayrton, Vijay Chudasama, Michael Thomas
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-fvdnr
 
Category: Materials Chemistry
,
Working Paper
, Title:

Did Thomas Edison Synthesize Graphene in 1879?

, Authors: Lucas Eddy, Chi Choi, Justin Sharp, Carter Kittrell, Yimo Han, James Tour
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-q42xf
 
Category: Physical Chemistry
,
Working Paper
, Title:

Rapid Acquisition of 103Rh Solid-State NMR Spectra by 31P Detection and Sideband Selective Methods

, Authors: Benjamin Atterberry, Piotr Paluch, Andrew Lamkins, Wenyu Huang, Aaron Rossini
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-d51r9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Which modern AI methods provide accurate predictions of toxicological endpoints? Analysis of Tox24 challenge results.

, Authors: Stephanie A. Eytcheson, Igor V. Tetko
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-7k7x3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A Fast Computational Framework for the Design of Solvent-Based Plastic Recycling Processes

, Authors: Ugochukwu M. Ikegwu, Panzheng Zhou, Reid C. Van Lehn, Victor M. Zavala, Aurora del Carmen Munguía-López
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-xwrh1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Theory-guided design of Pd-catalysts for nondirected C-H functionalization governed by noncovalent interactions

, Authors: Kristen W. Romero, Yuezhi Mao
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-9cwx5
 
Category: Materials Chemistry
,
Working Paper
, Title:

Electrode-Omics Reveals Epochs in Silicon Anode Evolution Underpinning Electro-Chemo-Mechanical Resilience

, Authors: Youngmin Ko, Amanda Musgrove, Dong-Min Kim, Hyungyeon Cha, Liana Klivansky, Andrew Dopilka, Stephen Trask, Marco-Tulio Fonseca Rodrigues, Robert Kostecki, Gabriel Veith, Brett Helms
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-h8d9h
 
Category: Nanoscience
,
Working Paper
, Title:

The Effect of Alkyl Termination on the Optical and Electronic Properties of Silicon Nanoparticles

, Authors: Eimear Madden, Martijn Zwijnenburg
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2024-5qznh-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Data Efficient Learning of Molecular Slow Modes from Nonequilibrium Metadynamics

, Authors: Jack Hanni, Dhiman Ray
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-vswkj
 
Category: Catalysis
,
Working Paper
, Title:

Discovering Ni/Cu Single Atom Alloy as a Highly Active and Selective Catalyst for Direct Methane Conversion to Ethylene: A First-Principles Kinetic Study

, Authors: Manish Kothakonda, Sarah LaCroix, Chengyu Zhou, Ji Yang, Ji Su, Qing Zhao
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-v4h7d
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Precise PBAEs: A Highly Efficient Single-Molecularly Defined Gene-Delivery System

, Authors: Rong Ma, Yan Chang, Qimingxing Chen, Jianfeng Li, Bo Qiao
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-9rw3r
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Optimal power-law fluid flow in tree-like branching network with self-similar and uniform roughness models

, Authors: J. V. Fontana, Ashish Garg
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2024-jj18c-v2
 
Category: Catalysis
,
Working Paper
, Title:

Kinetics of Carboxylic Acid Enolization on Metal Oxides in Vapor Phase

, Authors: Alexey Ignatchenko, Reem Ibrahim, Jordan R. Kostera, Jordan D. Walker, Jared J. Jorolemon, Christian J. Leonardo
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-wwx0f
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Novel Approach to Pre-Exposure Prophylaxis (PrEP) of COVID-19: Development of S-892216 Long-acting Injectable Suspension

, Authors: Ryo Ohashi, Ryosuke Watari, Daisuke Kondo, Shuichi Otake, Tatsuhiko Murata, Go Kimura
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-2q127
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Separating critical elements from a NdFeB magnet with aminophosphonic acid functionalised 3D printed filters and their detailed structural characterisation with X-ray tomography

, Authors: Emilia J. Virtanen, Janne Yliharju, Esa Kukkonen, Tia Christiansen, Minnea Tuomisto, Arttu Miettinen, Ari Väisänen, Jani O. Moilanen
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-mf608
 
Category: Materials Chemistry
,
Working Paper
, Title:

Automation of the Antisolvent Method via an Automated Spin-coating System and the Effects of Reduced Surface Roughness and Depth Distribution of Residual PbI2 on Reproducibility

, Authors: Naoto Eguchi, Kohei Yamamoto, Hiroyuki Kanda, Santa Mondal, Takurou Murakami
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-g86dx
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Exploring Photophysical Properties and Sensitivity to Dioxygen in Anisolyl-Picolinate Antenna Conjugated to Azamacrocycles

, Authors: Lucile Bridou, Loeza Collobert, Kyangwi Malikidogo, Salauat Kiraev, Maher Hojorat, Nadège Hamon, Anh-Thy Bui, François Riobé, Akos Banyasz, Maryline Beyler, Raphael Tripier, Olivier Sénèque, Olivier Maury
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-df42c
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Gold(I) Terminal Imides: CH Auration and Dehydrogenation

, Authors: Emiliano Martinez-Vollbert, Suseelan Sarala Anjana, Fabian Dankert, Bernd Morgenstern, Dominik Munz
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-shkhb
 
Category: Materials Science
,
Working Paper
, Title:

Elucidating intercalation of transition metal guests to tailor properties of layered MXenes

, Authors: Shianlin Wee, Xiliang Lian, Dario Gomez Vazquez, Mathieu Salanne, Maria R. Lukatskaya
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-0t6x4
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Concise Linear Encoding of Crystallographic Space Group Settings and Group-Subgroup Relationships (CLEG)

, Authors: Robert Hanson
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-ptvpt
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Thermodynamics of the Condensation of the Si8O20(SnMe3)8 Building Block with M–X (M = B, Al, Si, P, Ti, V, Zn, Sn, Sb, X = Cl, Me, Et) Precursors by DFT-D3 Calculations

, Authors: Martin Kejik, Hugo Semrad, Ales Styskalik, Jiri Pinkas
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-nmb2g
 
Category: Materials Chemistry
,
Working Paper
, Title:

Electrocatalytic Lignin Depolymerization enabled by a Bio-mass-derived Iron Dual-Atom Catalyst: from Synthesis to an In-Operando X-Ray Absorption Spectroscopy Study

, Authors: Lucie Lindenbeck, Anuja Nawadkar, Dirk Lützenkirchen-Hecht, Andreas Drichel, Marcella Frauscher, Björn Beele, Piotr Kuśtrowski, Prathamesh Patil, Christian Pichler, Yu Chen, Yi Yu, Christian Lehmann, Jiayin Yuan, Bruno Vinicius Manzolli Rodrigues, Adam Slabon
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-jnt4c
 
Category: Catalysis
,
Working Paper
, Title:

Regioselective Hydrocyanation of Internal Alkynes Enabled by a Transition-Metal-Free Dual-Catalytic System

, Authors: Aleksandra Zasada, Dawid Lichosyt
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-qhvvj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Nonbonded force field parameters derived from Atom-In-Molecules methods reproduce interactions in proteins from first--principles

, Authors: Carlos Castillo-Orellana, Farnaz Heidar-Zadeh, Esteban Vöhringer-Martinez
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-ttjb3
 
Category: Materials Science
,
Working Paper
, Title:

A nature-inspired steroid-like electron acceptor to polarity-dependent probe for visualizing lipid evolution in Alzheimer’s disease

, Authors: Lulu Wu, Wen-Jin Wang, Yuting Lin, Weiren Zhong, Jifu Wang, Jianyu Zhang, Zheng Zhao, Fritz E. Kühn, Yun Xu, Qiang Yong, Ben Zhong Tang, Xu-Min Cai
Version undefined posted 10 January 2025
Posted
Jan 10, 2025
10.26434/chemrxiv-2025-8bqws
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Deconjugation of Polychlorinated Biphenyl Sulfates to Hydroxylated PCBs by Anaerobically Cultured Mouse and Human Gut Microbiota

, Authors: Xueshu Li, Joe Lim, Cayen Rong, Hans-Joachim Lehmler, Julia Cui
Version undefined posted 12 January 2025
Posted
Jan 12, 2025
10.26434/chemrxiv-2025-f0lwx
 
Category: Organic Chemistry
,
Working Paper
, Title:

Isayama–Mukaiyama Peroxidation Eschews Ozonolysis in Hydrodealkenylation

, Authors: Ohyun Kwon, Jeremy Dworkin, Zhuoxi Chen, Kathleen Cheasty, Aris Rubio
Version undefined posted 13 January 2025
Posted
Jan 13, 2025
10.26434/chemrxiv-2025-vz1c5
 
Category: Catalysis
,
Working Paper
, Title:

Phase-migrating Z-scheme charge transportation enables photoredox catalysis harnessing water as an electron source

, Authors: Ren Itagaki, Akinobu Nakada, Hajime Suzuki, Osamu Tomita, Ho-Chol Chang, Ryu Abe
Version undefined posted 13 January 2025
Posted
Jan 13, 2025
10.26434/chemrxiv-2025-lkl4q
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Ruthenocenoporphyrinoids - π-Conjugation Transmitted Across 1,3-Substituted Ruthenocene

, Authors: Anna Berlicka, Aleksandra Walczak, Michał Białek, Katarzyna Ślepokura, Piotr Chmielewski, Lechosław Latos-Grażyński
Version undefined posted 13 January 2025
Posted
Jan 13, 2025
10.26434/chemrxiv-2024-5f7x4-v2
 
Category: Materials Science
,
Working Paper
, Title:

Context-Adaptive Nanotopology in Peptide Crystals

, Authors: Vignesh Athiyarath, Elma Naranjo, Dhwanit Dave, Osman Goni Ridwan, Danilo A. Arturo Rodriguez, Qiang Zhu, Marta Monti, Gonzalo Díaz Mirón, Debarshi Banerjee, Ali Hassanali, Michelle C. Neary, Sheng Zhang, Rein V. Ulijn, Xi Chen
Version undefined posted 13 January 2025
Posted
Jan 13, 2025
10.26434/chemrxiv-2024-0h3km-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Simultaneous Multi-dye Adsorption using MTV-MOFs Composed of Organic Ligands with Different Properties

, Authors: Shizuka Anan, Kenta Kokado
Version undefined posted 13 January 2025
Posted
Jan 13, 2025
10.26434/chemrxiv-2025-h7vnc
 
Category: Nanoscience
,
Working Paper
, Title:

Magnetic Field-Assisted Fe Nanowire Conformable Aerogels Galvanically Displaced to Cu and Pt for 3-Dimensional Electrode Applications

, Authors: Rosemary L. Calabro, Garret L. Longstaff, Edward M. Tang, Veronika M. Xiao, Alexa S. Zammit, Felita W. Zhang, Enoch A. Nagelli, Peter H. Chapman, Timothy J. Lawton, Anchor R. Losch, Jesse L. Palmer, Alexander D. Ciampa, Ian Z. Burpeau, Veronica M. Lucian, Galen T. Mandes, Stephen F. Bartolucci, Joshua A. Maurer, F. John Burpo
Version undefined posted 13 January 2025
Posted
Jan 13, 2025
10.26434/chemrxiv-2025-2r4p5
 
Category: Materials Chemistry
,
Working Paper
, Title:

Impact of molecular structure as sticker–spacer model on formation and internal environments of coacervates composed of low-molecular- weight compounds

, Authors: Sayuri Higashi, Ryutaro Fujimoto, Koichiro Hirosawa, Kenichi Suzuki, Masato Ikeda
Version undefined posted 13 January 2025
Posted
Jan 13, 2025
10.26434/chemrxiv-2025-8mns1
 
Category: Organic Chemistry
,
Working Paper
, Title:

α-N-Phthalimido-Oxy Isobutyrate-Mediated Deoxygenative Arylation: Total Synthesis of Alanenses A and B

, Authors: Young Eum Hyun, Jeonguk Kweon, Thi Hieu Linh Phan, Dongwook Kim, Sunkyu Han
Version undefined posted 13 January 2025
Posted
Jan 13, 2025
10.26434/chemrxiv-2025-mw3nk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Evolution Path of Nitrogen-Water Cluster Cation: A Theoretical Study

, Authors: Sihan Zhang, Zile Zhu
Version undefined posted 13 January 2025
Posted
Jan 13, 2025
10.26434/chemrxiv-2024-3nnbx-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Simplified tuning of long-range corrected time-dependent density functional theory

, Authors: Aniket Mandal, John Herbert
Version undefined posted 13 January 2025
Posted
Jan 13, 2025
10.26434/chemrxiv-2025-7js76-v2
 
Category: Energy
,
Working Paper
, Title:

Disconnected Lithium Metal Damages Solid-State Electrolytes

, Authors: Diana Avadanii, Steffen Ganschow, Markus Stypa, Sonja Müller, Sabrina Lang, Dominik Kramer, Christoph Kirchlechner, Reiner Mönig
Version undefined posted 13 January 2025
Posted
Jan 13, 2025
10.26434/chemrxiv-2025-lt941
 
Category: Materials Science
,
Working Paper
, Title:

Flame Resistant Polyurethane PolyHIPEs Stabilized with Graphene

, Authors: Feiyang Chen, Sean T. McDermott, Chinthani D. Liyanage, Elizabeth E. B. Brown, Mahdad Mahmoudi, Douglas H. Adamson
Version undefined posted 13 January 2025
Posted
Jan 13, 2025
10.26434/chemrxiv-2025-8smvf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The multiclass ARKA framework for developing improved quantitative RASAR models

, Authors: Arkaprava Banerjee, Kunal Roy
Version undefined posted 13 January 2025
Posted
Jan 13, 2025
10.26434/chemrxiv-2025-5qsh2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A portable and versatile rGO-Co₃O₄-Pt Nanocomposite-based Electrochemical Sensor for In Vitro and In Vivo Cardiac Stress Monitoring

, Authors: Sima Singh, Stefania Melini, Ada Raucci, Arshid Numan, Mohammad Khalid, Rosaria Meli, Claudio Pirozzi, Stefano Cinti
Version undefined posted 13 January 2025
Posted
Jan 13, 2025
10.26434/chemrxiv-2025-d65jx
 
Category: Catalysis
,
Working Paper
, Title:

Holistic Lignin Valorization via Flow Photocatalysis towards vanillin and bioplasticizers

, Authors: Xavier Marset, Salvador Montilla-Verdú, Elio Rico, Jaume Gómez-Caturla, Mario Miranda Pinzón, Rafael Balart, Ulrich Aschauer, Néstor Guijarro
Version undefined posted 13 January 2025
Posted
Jan 13, 2025
10.26434/chemrxiv-2025-pwppb
 
Category: Catalysis
,
Working Paper
, Title:

Continuous electro-oxidation of lignin to vanillic and syringic acid at near 100 mA·cm-2

, Authors: Salvador Montilla-Verdú, Xavier Marset, Elio Rico, Maxime Contreras, Antonio Rodes, Néstor Guijarro
Version undefined posted 13 January 2025
Posted
Jan 13, 2025
10.26434/chemrxiv-2025-5gh0w
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

An Electrochemical Strategy for Chalcogenation of closo-Dodecaborate (B12H12)2– Anion

, Authors: Tyler Kerr, Yessica Nelson, Nick Bernier, Alexander Spokoyny
Version undefined posted 13 January 2025
Posted
Jan 13, 2025
10.26434/chemrxiv-2025-t38ql
 
Category: Organic Chemistry
,
Working Paper
, Title:

Chemical Diversity of Millipede Defensive Alkaloids Provides Insights into their Evolutionary History

, Authors: Paige Banks, Carla Menegatti, Kenneth Knott, Paul Marek, Emily Mevers
Version undefined posted 13 January 2025
Posted
Jan 13, 2025
10.26434/chemrxiv-2025-tdt3n
 
Category: Organic Chemistry
,
Working Paper
, Title:

Construction of an organic cage-based porous ionic liquid using an aminal tying strategy

, Authors: Aiting Kai, Austin Mroz, Kim Jelfs, Andrew Cooper, Marc Little, Rebecca Greenaway
Version undefined posted 13 January 2025
Posted
Jan 13, 2025
10.26434/chemrxiv-2025-wzm1c
 
Category: Nanoscience
,
Working Paper
, Title:

Surface Termination Engineering of 2D Titanium Carbides for Light-Activated Soft Robotics Applications

, Authors: Dhamelyz Silva-Quinones, Xingjian Hu, Brian Cole, Anna Bethke, Alexander Hool, Yilin Zhao, William Collins, Wubin Bai, Qiangu Yan, Jianjun Wei, Michael D. Dickey, Daniel Franke, Aaron D. Franklin, Haozhe Wang
Version undefined posted 13 January 2025
Posted
Jan 13, 2025
10.26434/chemrxiv-2025-tv2mt
 
Category: Materials Chemistry
,
Working Paper
, Title:

Efficient organic X-ray scintillators achieved by hybridized local and charge-transfer emitters with through-space heavy atom-π interactions

, Authors: Chensen Li, Yaohui Li, Minghui Wu, Fancheng Kong, Binxia Jia, Zonghang Liu, Philip C.Y. Chow, Zheng Zhao, Ryan T. K. Kwok, Jacky W. Y. Lam, Yucheng Liu, Shengzhong (Frank) Liu, Ben Zhong Tang
Version undefined posted 13 January 2025
Posted
Jan 13, 2025
10.26434/chemrxiv-2025-dhj18
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of α-arylglycosides by Ni-photoredox arylation of sugars with an organic photocatalyst

, Authors: Gianluca Cavazzoli, Iacopo Gamberoni, Sarah Mazzotta, Alberto Bossi, Marta Penconi, Anna Bernardi, Luca Pignataro
Version undefined posted 13 January 2025
Posted
Jan 13, 2025
10.26434/chemrxiv-2025-kzczd
 
Category: Catalysis
,
Working Paper
, Title:

The Role of Colloidal Quantum Dots Capping Ligands in Photocatalytic Lignin Valorization

, Authors: Elio Rico, Xavier Marset, Francisco J. Pastor, Salvador Montilla-Verdú, Wu Lan, Liang Yao, Néstor Guijarro
Version undefined posted 13 January 2025
Posted
Jan 13, 2025
10.26434/chemrxiv-2025-db58r
 
Category: Analytical Chemistry
,
Review
, Title:

Strategies for organic pollutants analysis: a global overview to start your LC method development.

, Authors: Alix Munoz, Jeanne Brotier, Laetitia Barthe, Guénaël Thiault, Joëlle Vinh
Version undefined posted 13 January 2025
Posted
Jan 13, 2025
10.26434/chemrxiv-2025-4schc
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Noise Removal Tool for Compressible and Incompressible Flows Using a Physics-Informed Neural Network

, Authors: Jishnu Chandran, Ishwariya R, Jisha C R, Ashish Garg, Arun Govind Neelan
Version undefined posted 13 January 2025
Posted
Jan 13, 2025
10.26434/chemrxiv-2025-1qlft
 
Category: Catalysis
,
Working Paper
, Title:

Tuning electrolyte composition subverts scaling relationships in molecular catalysis of electrochemical nitrate reduction

, Authors: Matthew Liu, Dean Miller, Uran Iwata, William Tarpeh
Version undefined posted 14 January 2025
Posted
Jan 14, 2025
10.26434/chemrxiv-2025-2q8vj
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Progress in flow-battery shunt current investigations: a species-resolved foundational approach

, Authors: Davide Bordignon, Massimo Guarnieri
Version undefined posted 14 January 2025
Posted
Jan 14, 2025
10.26434/chemrxiv-2025-pvdm9
 
Category: Nanoscience
,
Working Paper
, Title:

Mechanism of Cationic Peptide-Induced Assembly of Gold Nanoparticles: Modulation of Electrostatic Repulsion

, Authors: Benjamin Lam, Robert Ramji, Margaret Mullooly, Kristina D. Closser, Tod A. Pascal, Jesse V. Jokerst
Version undefined posted 14 January 2025
Posted
Jan 14, 2025
10.26434/chemrxiv-2025-vfmm7
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Mapping the Edges of Mass Spectral Prediction: Evaluation of Machine Learning EIMS Prediction for Xeno Amino Acids

, Authors: Sean Brown, Evan Allgair, Robin Kryštůfek
Version undefined posted 14 January 2025
Posted
Jan 14, 2025
10.26434/chemrxiv-2025-fbbkn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

How Local is `Local'? Deep Learning Reveals Locality of the Induced Magnetic Field of Polycyclic Aromatic Hydrocarbons

, Authors: Yair Davidson, Aviad Philipp, Sabyasachi Chakraborty, Alex M. Bronstein, Renana Gershoni-Poranne
Version undefined posted 14 January 2025
Posted
Jan 14, 2025
10.26434/chemrxiv-2025-pqmcc
 
Category: Energy
,
Working Paper
, Title:

High-Speed Cyclic Voltammetry Regressions Using Machine Learning

, Authors: Darik Rosser, Kevin Leonard
Version undefined posted 14 January 2025
Posted
Jan 14, 2025
10.26434/chemrxiv-2025-xlxcp
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

An extensive scaling-up oriented investigation on carbon felt flow- through and interdigitated Vanadium Flow Batteries cells

, Authors: Davide Bordignon, Nicolò Zatta, Andrea Trovò
Version undefined posted 14 January 2025
Posted
Jan 14, 2025
10.26434/chemrxiv-2025-3p3kn
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Insights into the Mechanisms of Small Molecule-Induced Agonism and Antagonism of a Quorum Sensing Receptor in Pseudomonas aeruginosa

, Authors: Matthew Styles, Michelle Boursier, Cassandra Doody, Kayleigh Nyffeler, Helen Blackwell
Version undefined posted 14 January 2025
Posted
Jan 14, 2025
10.26434/chemrxiv-2025-pbxfg
 
Category: Energy
,
Working Paper
, Title:

Formation Accelerated Stress Test (FAST): A New Technique to Study Anode Passivation in Lithium-ion Cells using Differential Capacity, Low Salt Concentration and Low Temperature.

, Authors: Roby Gauthier, Hongyi Lin, Haotian Chen, Venkatsubramanian Viswanathan, Jay Whitacre
Version undefined posted 14 January 2025
Posted
Jan 14, 2025
10.26434/chemrxiv-2025-kb9l7
 
Category: Physical Chemistry
,
Working Paper
, Title:

Identifying driving and spectator phonon modes in pentacene exciton transport

, Authors: Pauline Lynch, Renee Frontiera
Version undefined posted 14 January 2025
Posted
Jan 14, 2025
10.26434/chemrxiv-2025-nvv8h
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

ACES-GNN: Can Graph Neural Network Learn to Explain Activity Cliffs?

, Authors: Xu Chen, Dazhou Yu, Liang Zhao, Fang Liu
Version undefined posted 14 January 2025
Posted
Jan 14, 2025
10.26434/chemrxiv-2025-11wfv
 
Category: Energy
,
Working Paper
, Title:

Formation and Evolution of Solid Electrolyte Interphase at Calcium Surfaces

, Authors: Subhadeep Banerjee, Sharma S. R. K. C. Yamijala
Version undefined posted 14 January 2025
Posted
Jan 14, 2025
10.26434/chemrxiv-2025-7v8kn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Isotope Engineering in Tetraphenylethylene: Aggregate-Dependent Photophysical Enhancements

, Authors: Siwei Zhang, Fulong Ma, Jinhui Jiang, Ryan Kwok, Junyi Gong, Zheng Zhao, Jacky Lam, Tang Ben Zhong
Version undefined posted 14 January 2025
Posted
Jan 14, 2025
10.26434/chemrxiv-2025-lq26q
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Increasing the Accuracy and Robustness of the CHARMM General Force Field with an Expanded Training Set

, Authors: Anastasia Croitoru, Anmol Kumar, Jean-Christophe Lambry, Jihyeon Lee, Suliman Sharif, Wenbo Yu, Alex MacKerell, Alexey Aleksandrov
Version undefined posted 14 January 2025
Posted
Jan 14, 2025
10.26434/chemrxiv-2025-zkg2q
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Actinide 5f Occupations: The Case of PuO2

, Authors: Ashima Bajaj, Harry Ramanantoanina, Bianca Schacherl, Sven Schenk, Tim Prüßmann, Agost Tasi, David Fellhauer, Alaina Thompson, Jeff Terry, Xiaoyu Wang, Eva Zurek, Tonya Vitova, Paul S. Bagus, Jochen Autschbach
Version undefined posted 14 January 2025
Posted
Jan 14, 2025
10.26434/chemrxiv-2025-72jhl
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A simple method to optimize the spacing and number of alchemical intermediates in expanded ensemble free energy calculations

, Authors: Dylan Novack, Robert M Raddi, Si Zhang, Matthew F D Hurley, Vincent A Voelz
Version undefined posted 14 January 2025
Posted
Jan 14, 2025
10.26434/chemrxiv-2025-7fdpf
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Nat-UV DB: A Natural Products Database Underlying of Veracruz-México

, Authors: Edgar López López, Ana Margarita Hernández-Segura, Carlos Lara-Cuellar, Carolina Barrientos-Salcedo, Carlos M. Cerda-García-Rojas, José L. Medina-Franco
Version undefined posted 14 January 2025
Posted
Jan 14, 2025
10.26434/chemrxiv-2025-zcj87
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Screening and Design of Aqueous Zinc Battery Electrolytes Based on the Multimodal Optimization of Molecular Simulation

, Authors: Wei Feng, Luyan Zhang, Yaobo Cheng, Jin Wu, Chunguang Wei, Junwei Zhang, Kuang Yu
Version undefined posted 14 January 2025
Posted
Jan 14, 2025
10.26434/chemrxiv-2025-23xh1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Aromaticity and through-space electronic coupling in [2]catenanes comprising two intertwined, globally electron-delocalized octaphyrinoid rings

, Authors: Yuguang Sui, Jiahang Hao, Shaofei Wu, Longbin Ren, Zebing Zeng, Jishan Wu, Yong Ni
Version undefined posted 14 January 2025
Posted
Jan 14, 2025
10.26434/chemrxiv-2025-k6rc2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Further SAR of GIRK1/2 positive allosteric modulators: Synthesis and Biological Characterization of In Vitro Tool Compounds

, Authors: Sumaiya Nahid, Fahad Rahman, Yu Du, Brittany Spitznagel, Sandeep Singh, Yashpal Chhonker, Daryl Murry, C. David Weaver, Corey Hopkins
Version undefined posted 14 January 2025
Posted
Jan 14, 2025
10.26434/chemrxiv-2024-n5tmv-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Bench-Stable Boryl Dication Enables Aziridinyl Boronate Synthesis via Metal-Free Late-Stage Aziridination with Diverse Nitrogen Nucleophiles

, Authors: Veerabhadra R. Vulupala, Disni Gunasekera, Ramy Yousef, Nagarjun R. Mallampudi, Yusif Gyasi, Ramidi Gopal Reddy, Shiqing Xu
Version undefined posted 14 January 2025
Posted
Jan 14, 2025
10.26434/chemrxiv-2025-gmfsv
 
Category: Organic Chemistry
,
Working Paper
, Title:

Facile One-Pot Synthesis of α-Boryl Ureas and Carbamates via in situ Generated α-Boryl Isocyanates to Uncover a Potent Main Protease Inhibitor

, Authors: Yusif Gyasi, Satyanarayana Nyalata, Sophea Pa, Disni Gunasekera, Veerabhadra R. Vulupala, Nagarjun R. Mallampudi, Shiqing Xu
Version undefined posted 14 January 2025
Posted
Jan 14, 2025
10.26434/chemrxiv-2025-glhfk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Permeation Enhancer-Induced Membrane Defects Assist the Oral Absorption of Peptide Drugs

, Authors: Severin T. Schneebeli, Kyle J. Colston, Kyle T. Faivre
Version undefined posted 15 January 2025
Posted
Jan 15, 2025
10.26434/chemrxiv-2025-n24f8
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Bifunctional Tagging Through N-doped Ozonide for Charge Switch-ing and Isomeric Characterization of Glycerophospholipids Using Tandem Mass Spectrometry

, Authors: Chia-Lung Tsai, Xi Chen, Ramidi Reddy, Xin Yan
Version undefined posted 15 January 2025
Posted
Jan 15, 2025
10.26434/chemrxiv-2025-ttctv
 
Category: Nanoscience
,
Working Paper
, Title:

A covalently bonded exchange coupled nanomagnet-based hydrogel composite for microrobotic applications

, Authors: Lukas Hertle, Hyeon Ko, Valentin Gantenbein, Hao Ye, Andrea Veciana, Fabian C. Landers, Minsoo Kim, Elric Zhang, Josep Puigmartí-Luis, Marta Estrader, Xiang-Zhong Chen, Bradley J. Nelson, Salvador Pané
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-d52j7
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Scalable synthesis of CO2-selective porous single-layer graphene membranes

, Authors: Jian Hao, Piotr Mieczyslaw Gebolis, Piotr Marcin Gach, Mojtaba Chevalier, Luc Sébastien Bondaz, Ceren Kocaman, Kuang-Jung Hsu, Kapil Bhorkar, Deepu Babu, Kumar Varoon Agrawal
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-z8g2d
 
Category: Organic Chemistry
,
Working Paper
, Title:

A photoactive nickel complex provides evidence for a general Ni(I)/Ni(III) paradigm in cross-coupling catalysis

, Authors: Lucia Anghileri, Haralds Baunis, Aleksander R. Bena, Christos Giannoudis, John H. Burke, Susanne Reischauer, Christoph Merschjann, Rachel F. Wallik, Callum E. Adams, Gianluca Simionato, Sergey Kovalenko, Tarek Al Said, Luca Dell’Amico, Renske M. van der Veen, Bartholomäus Pieber
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2024-896n0-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Screening Green Solvents for Multilayer Plastic Film Recycling Processes

, Authors: Ugochukwu Ikegwu, Aurora del Carmen Munguía-López, Reid C. Van Lehn, Victor M. Zavala
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-zrmnp
 
Category: Energy
,
Working Paper
, Title:

Design and Optimization of an N-Pt-N Coordinated Phenalene Model for Enhanced Photocatalytic Hydrogen Evolution

, Authors: Chidi Daniel Chukwu
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-n5v68
 
Category: Physical Chemistry
,
Working Paper
, Title:

Curved Nanoelectrodes Trigger Bubble Detachment and Enhance Gas Evolution Efficiency

, Authors: Kaixin Wang, Esteban Gadea, Benjamin Money, Yamila Perez Sirkin, Damian Scherlis, Henry White, Valeria Molinero
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-hgqd0
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Silver Doping Boosts Electrochemiluminescence of Copper Nanocluster Assemblies

, Authors: Yanfei Shen, Qian Sun, Yuchen Wang, Fan Mo, Xinzhou Huang, Ying Zheng, Guoqiu Wu, Yuanjian Zhang, Christine M. Aikens
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-1n5g4
 
Category: Catalysis
,
Working Paper
, Title:

Induced bifunctionality by mechanical blending of OER and ORR active 3D perovskite electrocatalysts for zinc-air batteries

, Authors: Sujan Sen, Anil Kumar, Sounak Roy, Tapas Kumar Mandal
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-hc64q
 
Category: Materials Science
,
Working Paper
, Title:

Vision intelligence assists microstructural optimization of Ag-Bi-I perovskite-inspired materials

, Authors: Kshithij Mysore Nandishwara, Shuan Cheng, Pengjun Liu, Huimin Zhu, Xiaoyu Guo, Fabien C.-P. Massabuau, Robert L.Z. Hoye, Shijing Sun
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-q53n2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Polybenzenoid Hydrocarbons in the S1 State: Simple Structural Motifs Predict Electronic Properties and (Anti)Aromaticity

, Authors: Fatimah Khaleel, Sabyasachi Chakraborty, Renana Gershoni-Poranne
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-sbg6w
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Enhancing Chemical Synthesis Planning: Automated Quantum Mechanics-Based Regioselectivity Prediction for C-H Activation with Directing Groups

, Authors: Julius Seumer, Nicolai Ree, Jan H. Jensen
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-vssxt
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Low-cost optical multi-wavelength sensor for accurate real-time state-of-charge monitoring in vanadium flow batteries

, Authors: Ange A. Maurice, Pablo A. Prieto-Díaz, Marcos Vera
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-sx9jq
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Fair Benchmarking of Group Contribution and Machine Learning Models for Property Prediction: A New Data Splitting Strategy

, Authors: Adem Rosenkvist Nielsen Aouichaoui, Jingkang Liang, Jens Abildskov, Gürkan Sin
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-3fx8d
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Unveiling microbial single-cell growth dynamics under rapid periodic oxygen oscillations

, Authors: Keitaro Kasahara, Johannes Seiffarth, Birgit Stute, Eric von Lieres, Thomas Drepper, Katharina Nöh, Dietrich Kohlheyer
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-732st
 
Category: Organic Chemistry
,
Working Paper
, Title:

Closed-to-open-shell ground state solid state photoswitching of thienyl-based acylhydrazones

, Authors: Martin Šetek, Valentino Guerra, Harry Robson, Anna Geleverya, Ondřej Maxa, Anna Lamancová, Václav Eigner, Dana Nachtigallová, Ján Tarábek, Petr Kovaricek
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-ggvh2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electrochemical Tryptophan-Selective Bioconjugation

, Authors: Ryo Kuroda, Eisho Toyama, Tomoya Sugai, Maho Imai, Kohei Watanabe, Natsuki Konoue, Katsuya Maruyama, Mio Kondo, Shigeyuki Masaoka, Tsuyoshi Saitoh, Kounosuke Oisaki, Motomu Kanai
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-s1wv9-v3
 
Category: Nanoscience
,
Working Paper
, Title:

Nanodiamond synthesis from adamantane by electron-beam driven C–H activation at 100 K

, Authors: Jiarui Fu, Takayuki Nakamuro, Eiichi Nakamura
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2024-fk6qk-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Compositional and functional diversity of minimal primitive coacervates in a nucleic acid-peptide world

, Authors: Karina Kinuyo Nakashima, Fatma Zohra Mihoubi, Jagandeep Saraya, Kieran Russell, Fidan Rahmatova, James Robinson, Maria Julia Maristany, Jan Huertas, Roger Rubio-Sánchez, Rosana Collepardo-Guevara, Derek O'Flaherty, Claudia Bonfio
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2024-l40ch-v2
 
Category: Catalysis
,
Working Paper
, Title:

Bridging Oxide Thermodynamics and Site-Blocking: A Computational Study of ORR Activity on Platinum Nanoparticles

, Authors: Tom Demeyere, Tom Ellaby, Misbah Sarwar, David Thompsett, Chris-Kriton Skylaris
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2024-zh4w2-v3
 
Category: Energy
,
Working Paper
, Title:

Degradation pathways in lithium-ion batteries with ethylene carbonate-free electrolytes

, Authors: Jason S. Terreblanche, Tongjun Luo, Louis F. J. Piper, Wesley M. Dose
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2024-nmnr8-v4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Diverging Reaction Pathways and Key Intermediates in Ethylene Forming Enzyme

, Authors: Chao Wang, Elvira Sayfutyarova
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2024-pz39d-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photo-induced Vicinal Difunctionalization of Diaryliodonium Salts to Access Bis(tetraphenylphosphonium) Salts

, Authors: Yu Wang, Limin Wang, Jianwei Han
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2024-z0f6s-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Revisiting random insertion for packing molecules in a box

, Authors: Juan Ángel de Gracia Triviño
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-z984k-v2
 
Category: Energy
,
Review
, Title:

Inorganic Solid-State Electrolytes in Potassium Batteries: Advances, Challenges, and Future Prospects

, Authors: Titus Masese, Godwill Kanyolo
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2024-6j47c-v2
 
Category: Catalysis
,
Working Paper
, Title:

Hierarchical MoS2@NiFeCo-Mo(doped)-Layered Double Hydroxide Heterostructures as Efficient Alkaline Water Splitting (Photo)Electro-catalysts

, Authors: Kayvan Moradi, Maysam Ashrafi, Abdollah Salimi, Marko Melander
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2024-7cs2z-v2
 
Category: Nanoscience
,
Working Paper
, Title:

How Hot Plasmonic Heating Can Be: Phase Transition and Melting of P25 TiO2 from Plasmonic Heating of Au Nanoparticles

, Authors: Weigang Lu, Rohil Kayastha, Blake Birmingham, Bernd Zechmann, Zhenrong Zhang
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2024-ft067-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Light-Induced Conjugation of Inorganic Phosphate and Sulfate with Aminocyclobutenediones under Aqueous Conditions

, Authors: Koki Ogawa, Rena Kobayashi, Nanami Okada, Kenji Mishiro
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2024-xf1x0-v4
 
Category: Polymer Science
,
Working Paper
, Title:

Using Data Science to Interrogate Transition State Stabilization in Anion-Binding Catalysis for Disulfide Ring-Opening Polymerization

, Authors: Miaomiao Zhang, Yuming Su, Tianyi Du, Shihao Ding, Jieyu Dai, Cheng Wang, Yun Liu
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2024-m9tkn-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Evaluating the Diversity and Target Addressability of DELs using Scaffold Analysis and Machine Learning

, Authors: Yaelle Fischer, Ruel Cedeno, Dhoha Triki, Bertrand Vivet, Philippe Schambel
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2024-9fm01-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The wins and failures of current docking methods tested on the flexible active site of cytochromes P450

, Authors: Dominik Suwała, Eugen Hruška
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2024-05299-v2
 
Category: Catalysis
,
Working Paper
, Title:

RhFe Alloying Promotes the Efficient and Selective Conversion of Syngas to Ethanol

, Authors: Zhou Wei, Scott Docherty, Erwin Lam, Christian Ehinger, Xiaoyu Zhou, Yuhui Hou, Paco Laveille, Christophe Copéret
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2024-3lvxl-v2
 
Category: Materials Science
,
Working Paper
, Title:

Streamlining Material Testing: Collaborative Robotics for Specimen Monitoring

, Authors: Brody Stack, Miguel Hernández-del-Valle, Aroa Mascaraque-León, Loris Langeois, Jacob Porath, Juan Pedro Fernandez-Blazquez, Mónica Echeverry-Rendón, Maciej Haranczyk
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2024-54xvd-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Guest-directed synthesis reveals vast family of robust polyphenolic metal-organic frameworks

, Authors: Erik Svensson Grape, Alfredo Lopez-Olvera, Yan Zheng, Yu Xia, Tom Willhammar, A. Ken Inge
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2024-n90rn-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Proteome-wide Covalent Targeting of Acidic Residues with Tunable N-Aryl Aziridines

, Authors: Nan Qiu, Hao Tan, Dany Pechalrieu, Daniel Abegg, Deepanshu Fnu, Poulami Mukherjee, Angel Renteria Gomez, Osvaldo Gutierrez, David C. Powers, Alexander Adibekian
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-clgct
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Chemical-Intuition-Based Machine-Learning (ML) yield prediction for Mizoroki-Heck C-glycosylation

, Authors: Thibaud Mabit
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-bdrzc
 
Category: Physical Chemistry
,
Working Paper
, Title:

Proton transfer in [HEIM][TFSI] ionic liquid: insights from polarisable and neural network simulations

, Authors: Martin Otero-Lema, Kateryna Goloviznina, Luis Miguel Varela, Mathieu Salanne, Hadrian Montes-Campos, ALESSANDRA SERVA
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-fcbgl
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Boosting Predictability: Towards Rapid Estimation of Organic Molecule Solubility

, Authors: Arsalan Hashemi, Pekka Peljo, Tapio Ala-Nissila, Kari Laasonen
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-4111w
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Bimetallic Platinum(II) Complexes with Bridging Di-NHC and N^C^C Ligands: Synthesis and Photophysical Properties

, Authors: Mariano Paredes, Dionisio Poveda, Pablo González-Herrero, Ángela Vivancos
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-kc3dz
 
Category: Materials Chemistry
,
Working Paper
, Title:

Donor-Acceptor Index as a Descriptor for Electrolyte Design in High-Voltage Aqueous Batteries

, Authors: Chuanyu Hou, Miao Xie, Jianhui Wang
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-7l17q
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Characterization of the tautomeric equilibrium of molnupiravir, an antiviral for the treatment of COVID-19

, Authors: Samantha Burgess, Xiao Wang, Dirk Stueber, Yunyi Wang, Ryan Cohen, Yu-hong Lam, Luca Iuzzolino, Mikhail Reibarkh
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-jnmn1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Structural Elucidation of Na2/3NiO2, A Dynamically Stabilised Cathode Phase with Ni Charge- and Na Vacancy- Ordering

, Authors: James Mark Alexander Steele, Annalena R Genreith-Schriever, Joshua D Bocarsly, Liam Agostino Vincenzo Nagle-Cocco, Farheen N Sayed, Marie Juramy, Christopher A O'Keefe, Fabio Orlandi, Pascal Manuel, Siân E Dutton, Clare P Grey
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-3k58h
 
Category: Organic Chemistry
,
Working Paper
, Title:

The radical-radical cross-coupling of alkyl carboxylic acids and organoborons

, Authors: Jessica Zhong, Maxime Boudjelel, Jake Evans, Ian Vanswearingen, Christian Malapit
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-bw2xl
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Linear-Scaling Quadruple Excitations in Local Pair Natural Orbital Coupled-Cluster Theory

, Authors: Andy Jiang, Henry Schaefer III, Justin Turney
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-77dmp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Non-Covalent Molecular Interaction Rules to Define Internal Dimer Coordinates for Quantum Mechanical Potential Energy Scans

, Authors: Suliman Sharif, Anmol Kumar, Alex MacKerell
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-b7qp7
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Improved modeling of battery electrolytes: betting on model fitting or quantum effects?

, Authors: Defne Sarac, Diego Moreno-Martinez, Marie-Liesse Doublet, Christophe Raynaud
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-zxgqd
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photocatalysis Enables Chemodivergent Radical Polar Crossover: Ritter-Type Amidation vs Heck-Type Olefin Carbofunctionalizations

, Authors: Mattia Lepori, Cassie Pratley, Indrasish Dey, Veronika Roider, Joshua Philip Barham
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-cjjxv
 
Category: Energy
,
Working Paper
, Title:

Comprehensive Study on Solvent Dynamics in Gel Polymer Electrolytes for Lithium-Sulfur Battery

, Authors: Luisa Gomes, Huidong Dai, Daniel Chambers, Victor Ribeiro Sanctis, Kevin Yang, Ruizhi Dong, Anhtu Do, Tongtai Ji, Sanjeev Mukerjee
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-1szzf
 
Category: Materials Science
,
Working Paper
, Title:

Shadow Molecular Dynamics with a Machine Learned Flexible Charge Potential

, Authors: Cheng-Han Li, Mehmet Cagri Kaymak, Maksim Kulichenko, Nicholas Lubbers, Benjamin Nebgen, Sergei Tretiak, Joshua Finkelstein, Daniel Tabor, Anders Niklasson
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-x8b23
 
Category: Energy
,
Working Paper
, Title:

Heteroaryl Derivatives for Hole-Transport Layers Improve Thermal Stability of Perovskite Solar Cells

, Authors: Hiroyuki Kanda, Santa Mondal, Naoto Eguchi, Naoyuki Nishimura, Yoyo Hinuma, Kohei Yamamoto, Masaki Yumoto, Kenichi Tashiro, Hideyuki Takada, Aiko Narazaki, Takurou N. Murakami
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-rhzlk
 
Category: Catalysis
,
Working Paper
, Title:

Celite-Catalyzed Mechanochemical C-H Bond Trifluoromethylation and Pentafluoroethylation

, Authors: Thomas Hasiweder, Hoan Dinh, Dilip Pandey, Aleksandr Sorvanov, Julia Khusnutdinova
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-bn6l7
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Modeling the Projected Range of Protons in Matter: Insights from Molecular Dynamics and Quantum Chemistry

, Authors: Chieh-Min Hsieh, Alexander Dellwisch, Tim Neudecker
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-jvbb7
 
Category: Catalysis
,
Working Paper
, Title:

Mechanistic Insights into Ni₅Ga₃ Thin Film Catalysts: An Ambient Pressure XPS and DFT Study

, Authors: Robin Engel, Filippo Romeggio, Vivianne K. Ocampo-Restrepo, Jonathan F. Schouenborg, Emanuel R. Billeter, Markus Soldemo, David Degerman, Fernando Garcia-Martinez, Jakob Kibsgaard, Ib Chorkendorff, Jens K. Nørskov, Christian D. Damsgaard, Anders Nilsson, Patrick Lömker
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-w5m50
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Giant Dipole Moments: Remarkable Effect of Single Solvent Molecules on 5, 6- Diaminobenzene-1,2,3,4-Tetracarbonnitrile

, Authors: Katherine Stanley, R. Houston Givhan, Justin Turney, Henry F. Schaefer III
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-57clc
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Macrocycles for Conventionally Druggable Targets: Lessons from Macrocyclic Kinase Inhibitors

, Authors: Lauren Viarengo-Baker, Adrian Whitty
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-s26cq
 
Category: Physical Chemistry
,
Working Paper
, Title:

Geometric Orthogonality as a Recipe for Efficient Single-Molecule Charge Generation in Core Substituted NDI Derivatives

, Authors: Hugh Britton, Alberto Santa Daría, Chao Lyu, Dejan-Krešimir Bučar, Alethea Tabor, Bob Schroeder, Sandra Gómez, Jose Manuel Marin-Beloqui
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-mq7r4
 
Category: Polymer Science
,
Working Paper
, Title:

Post-Polymerisation Modification of Polyethylene through Photochemical Oximation

, Authors: Maartje Otten, Inèz Klein Gebbink, Patrick Schara, Željko Tomović, Martin Lutz, Pieter Bruijnincx, Arnaud Thevenon
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-0qtt3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Rational design of lithium sulphonamide polymeric cation exchange membranes for LiOH production by electrodialysis

, Authors: Marco Amores, Antonela Gallastegui, Luke A. O’Dell, Kwang Loon Ang, Aleksandar N. Nikoloski, David Mecerreyes, Robert Kerr, Cristina Pozo-Gonzalo
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-ctmnh
 
Category: Materials Chemistry
,
Working Paper
, Title:

Non-covalent Interactions Promoted Kinetics in Perylene Diimide-based Aqueous Zn-ion Batteries: an operando ATR-IR Study

, Authors: Sneha Melath, Xiang You, Lingzi Sang
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-rpknn
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Selection of Solubility Enhancement Technologies Depending on Developmental Stage: A Case Study of S-892216, a Poorly Water-Soluble Drug

, Authors: Ryo Ohashi, Shuichi Otake, Tatsuhiko Murata, Ryosuke Watari, Shinpei Yoshida, Mikiko Kitade, Daisuke Kondo, Go Kimura
Version undefined posted 16 January 2025
Posted
Jan 16, 2025
10.26434/chemrxiv-2025-3lz55
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

CIAA: Integrated Proteomics and Structural Modeling for Understanding Cysteine Reactivity with Iodoacetamide Alkyne

, Authors: Lisa Boatner, Jerome Eberhardt, Flowreen Shikwana, Matthew Holcomb, Peiyuan Lee, Kendall Houk, Stefano Forli, Keriann Backus
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-tm8ch
 
Category: Catalysis
,
Working Paper
, Title:

Radical Sorting as a General Framework for Deaminative C(sp3)–C(sp2) Cross-Coupling

, Authors: Deepta Chattapadhyay, En-Chih Liu, Mark Jeffrey Diaz, Arunava Maity, Benjamin A. Bratten, Quentin Michaudel
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-j3lq0
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Protoberberine Alkaloids by C–H Functionalization and Anionic Aza-6π-Electrocyclization: Dual Activity as AMPK Activators and Inhibitors

, Authors: Yujie Cao, Justin Perry, Eryun Zhang, Andy Trinh, Arnav Kacker, Shayne Cruz, Hannah Ceballos, Aaron Pan, Wendong Huang, Kevin Kou
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-78nhj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Implementation of an ellipsoidal-cavity field correction for computed molecular oscillator strengths in solution: A(nother) benchmark study

, Authors: Jorge C. Garcia-Alvarez, Samer Gozem
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-lh9qb
 
Category: Organic Chemistry
,
Working Paper
, Title:

Switchable SuFEx linker chemistry for efficient coupling of alcohols, thiols, and selenols with O-/N-nucleophiles

, Authors: Minlong Wang, Jiaman Hou, Lingxia Chen, Xinshu Qin, Xuan Li, Ruoqing Peng, Lin Li, Chao Wang, Xiaohe Zhang, Jie An
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-41b4m
 
Category: Physical Chemistry
,
Working Paper
, Title:

Heteronuclear Spin Decoupling under Cryogenic Magic-Angle-Spinning Dynamic Nuclear Polarization Conditions

, Authors: Ribal Jabbour, Zeba Qadri, P K Madhu, Asif Equbal
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-tmb5b
 
Category: Polymer Science
,
Working Paper
, Title:

Evolving Cyclopropenium Derivatives into High-Performance Bifunctional Organocatalysts towards Ring-Opening Alternating Copolymerization

, Authors: Cunluo Wu, Xinyuan Song, Qingqing Han, Ronglin Zhong, Xiaowu Wang, Zhibo Li, Yiliu Liu
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-30hgs
 
Category: Physical Chemistry
,
Working Paper
, Title:

On the Origin of Amphiphilic Interfaces

, Authors: Mohammed Bin Jassar, Simone Pezzotti
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-g6b98
 
Category: Physical Chemistry
,
Working Paper
, Title:

Effect of Permanganate Ions on Corrosion Inhibition of Mg-Al-Mn Alloys Containing Different Amounts of Li

, Authors: Dzmitry Kharytonau, Maria Osipenko, Jacek Ryl, Janusz Adamiec, Grzegorz Mordarski, Viktoryia Chaprasava, Konrad Skowron, Irina Kurilo, Nils Almqvist
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-0lmpx
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Affordable Arsenic Detection Device Using Handmade Lokta Paper for Decentralized and Sustainable Manufacturing

, Authors: Ramdeep Shrestha, Bhanu Bhakta Neupane, Basant Giri
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-xsxgn
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Extended Symmetry-Adapted Perturbation Theory (XSAPT): A Cubic-Scaling Platform for Computing Accurate Intermolecular Interaction Energies and ab Initio Energy Decomposition Analysis

, Authors: John Herbert, Montgomery Gray, Kuan-Yu Liu, Kevin Carter-Fenk
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-vctg5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Sigmatropic rearrangement enables access to a highly stable spirocyclic nitroxide for protein spin labelling

, Authors: Mateusz P. Sowiński, Elena M. Mocanu, Hannah Ruskin-Dodd, Aidan P. McKay, David B. Cordes, Janet E. Lovett, Marius Haugland-Grange
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-g4kjr
 
Category: Catalysis
,
Working Paper
, Title:

Facile visible-light upcycling of diverse waste plastics using a single organocatalyst with minimal loadings

, Authors: Sijing Zhang, Jingxiang Wang, Dewen Su, Xiao Xiao
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-73g4m
 
Category: Materials Chemistry
,
Working Paper
, Title:

Emergent Magnetic Ordering in Iron(II)-based Metal-Organic Framework Glasses

, Authors: Chinmoy Das, Soma Salamon, Joachim Landers, Jan-Benedikt Weiß, Wen-Long Xue, Pascal Kolodzeiski, Roman Pallach, Heiko Wende, Sebastian Henke
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-9m70m
 
Category: Materials Science
,
Working Paper
, Title:

“Writing” Crystal Phases in Amorphous Calcium Carbonate via Bio-Inspired Laser-Induced Patterned Transformations

, Authors: Hadar Shaked, Iryna Polishchuk, Niv Ben-Arie, Daniela Dobrynin, Javier Gainza, Alexander Katsman, Boaz Pokroy
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-j7f10
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photocatalyst-Dependent Enantioselectivity in the Light-Driven Deracemization of Cyclic α-Aryl Ketones

, Authors: Justin Wang, Eris Villalona, Robert Knowles
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-9qsq1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Extending quantum-mechanical benchmark accuracy to biological ligand-pocket interactions

, Authors: Mirela Puleva, Leonardo Medrano Sandonas, Balázs Lőrincz, Jorge Charry, David M. Rogers, Péter R. Nagy, Alexandre Tkatchenko
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-f6615
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A tale of two mechanisms: The p53 modulator COTI-2 is a Zn metallochaperone

, Authors: İrem Şimşek, Farsheed Shahbazi-Raz, Michael J. Krause, Azam Mohammadzadeh, Maryam Kosar, Peihan Xu, Samra Khan, Olena Tykhoniuk, Ashley DaDalt, Deya'a Almasri, Lara K. Watanabe, Kaitlyn Breault, John J. Hayward, Fraser S. Pick, Richard L. Ho, Jeremy M. Rawson, John F. Trant
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-ffb6q
 
Category: Polymer Science
,
Working Paper
, Title:

Universal Phase Identification of Block Copolymers from Physics-informed Machine Learning

, Authors: Xinyi Fang, Elizabeth Murphy, Phillip Kohl, Youli Li, Craig Hawker, Christopher Bates, Mengyang Gu
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2024-9zjt0-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Improved C5-amide bioisosteres for human neuraminidase 1 inhibitors based on 2-deoxy-2,3-didehydro-N-acetyl neuraminic acid (DANA)

, Authors: Mostafa Radwan, Elisa Garcia Carvajal, Christopher Cairo
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-ll8zq
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Multiscale Vehicle Traffic Air Pollutant Exposure and Equity Analysis in the United States using a Novel Emissions Exposure Surrogate

, Authors: Brittany Antonczak, Tammy Thompson, Mindi DePaola, Gregory Rowangould
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-lmx3n
 
Category: Physical Chemistry
,
Working Paper
, Title:

AMUSET-TICA: A Tensor-Based Approach for Identifying Slow Collective Variables in Biomolecular Dynamics

, Authors: Siqin Cao, Feliks Nüske, Bojun Liu, Micheline Soley, Xuhui Huang
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-x8vwp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Empowering scientists: delivering AI tools through an ELN framework at the enterprise level

, Authors: Ting Qin, Aparna Chandrasekaran, Oran Maguire, Jack Hoffman, Jason Shiers, Tarun Jain, Colin Sambrook Smith
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-6xg5d
 
Category: Materials Science
,
Working Paper
, Title:

Data-driven Insights on the Impact of Functionalization on Metal-Organic Framework (MOF) Free Energies

, Authors: Fernando Fajardo-Rojas, Ryther Anderson, Mingwei Li, Remco Chang, Diego Gomez-Gualdron
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-0z4tp
 
Category: Polymer Science
,
Working Paper
, Title:

HTA - An open-source software for assigning heads and tails to SMILES in polymerization reactions

, Authors: Brenda de Souza Ferrari, Ronaldo Giro, Mathias Steiner
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-7n07q
 
Category: Materials Chemistry
,
Review
, Title:

The Future of Nanomaterials in Manufacturing

, Authors: Marvellous Eyube, Courage Enuesueke, Marvellous Alimikhena
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-mlb2w
 
Category: Physical Chemistry
,
Working Paper
, Title:

Isomerism and Solvent Interaction in Octamethyl Calix[4]pyrrole Complexed with Formate

, Authors: Lane Terry, Madison Foreman, J. Mathias WEBER
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-q4t58
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Unsupervised machine learning-based image recognition of raw IR spectra: Toward chemist-like chemical structural classification and beyond numerical data

, Authors: Kentarou Fuku, Takefumi Yoshida
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2024-p6d7s-v5
 
Category: Catalysis
,
Working Paper
, Title:

A novel versatile platform as efficient deoxydehydration (DODH) catalysts: Keggin polyoxometalates

, Authors: Alixandre Magerat, Sophie Hermans, Eric Gaigneaux
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2024-23d4q-v2
 
Category: Energy
,
Working Paper
, Title:

Mechanically and photoelectrochemically stable WO3 | BiVO4 | NiFeOOH photoanodes synthesised by a scalable chemical vapour deposition method

, Authors: George Creasey, Tristan McCallum, Guangrui Ai, Brian Tam, John Wilman Rodriguez Acosta, Alvia Mohammad Yousuf, Sarah Fearn, Andreas Kafizas, Anna Hankin
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-qblz5-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Zinc(II) coordination polymers with 3-(1H-imidazol-1-yl)propanoate linkers

, Authors: Katharina Kodolitsch, Ana Torvisco, Tomas Kamencek, Matjaz Mazaj, Egbert Zojer, Christian Slugovc
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2024-scjdm-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Solventless Catalytic C–H and C–X Functionalization Without Ball Milling

, Authors: Carolina Méndez-Gálvez, Boris Olsthoorn, Fredrik Barnå, David Estébanez Rosich, Paul Gates, Lukasz Pilarski
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2024-5h2nd-v4
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Modeling of cement clinker production in a rotary kiln incorporating melting and aggregation of particles

, Authors: Akanksha Dhayal, Mohammed Suhail, Sivakumar Subramanian, Venkataramana Runkana
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-mzjd7
 
Category: Catalysis
,
Working Paper
, Title:

Gram-Scale Photocatalysis with a Stable and Recyclable Chromium(III) Photocatalyst in Acetonitrile and in Water

, Authors: Steven Sittel, Julian Neuner, Jonas Grenz, Christoph Förster, Robert Naumann, Katja Heinze
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-3z24j
 
Category: Energy
,
Working Paper
, Title:

Methylurea-Regulated Low-Concentration (2.6m) Electrolytes for High-Voltage Aqueous Lithium-Ion Pouch Cells Using NbO2 Anodes

, Authors: Chuanyu Hou, Changming Ke, Runze Chen, Yangfan Lin, Qin Huang, Jianhui Wang
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-961bt
 
Category: Nanoscience
,
Working Paper
, Title:

Ultrastrong Coupling by Assembling Plasmonic Metal Oxide Nanocrystals in Open Cavities

, Authors: Woo Je Chang, Benjamin Roman, Tanay Paul, Zarko Sakotic, Priyansh Vora, Kihoon Kim, Daniel Wasserman, Thomas Truskett, Delia Milliron
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-rnbdx
 
Category: Organic Chemistry
,
Working Paper
, Title:

An Efficient Method for the Programmed Synthesis of π-Expanded Phosphonium and Arsonium Salts

, Authors: Krzysztof Górski, Łukasz W. Ciszewski, Antoni Wrzosek, Adam Szewczyk, Andrzej L. Sobolewski, Daniel T. Gryko
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-whg34
 
Category: Catalysis
,
Working Paper
, Title:

Bicyclic Sulfonium Pincer Ligand with a Thiatriptycenium Backbone - Synthesis and Applications in π-Acid Catalysis

, Authors: Mohammad Zafar, Donia Shamali, Nitsan Barel, David Danovich, Yuri Tulchinsky
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-1vrmv
 
Category: Physical Chemistry
,
Working Paper
, Title:

Tailoring Spectral Response and First Hyperpolarizability of Aryl-Substituted BODIPY-based 'Push-Pull’ Chromophores: Influence of Medium and Structural Modifications

, Authors: Anushree Dutta, Alex Iglesias-Reguant, Josep M. Luis, Ramprasad Misra, Nabanita Deb
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-57jk1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Proton-driven lithium separation using alkali-templated coordination cages

, Authors: Xiang Sun, Kai Wu, Paula Teeuwen, Philipp Pracht, David Wales, Jonathan Nitschke
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-j8t2v
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective domino carbopalladation/Csp3-Pd capture using carbenes generated from N-tosylhydrazones: Access to chiral 3,3-disubstituted oxindoles bearing chiral quaternary carbon center

, Authors: Vysakh Venugopalan Nair, Esackraj Karthikraja, Venkatesan Subramanian, Sekar Govindasamy
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-jr7qk
 
Category: Chemical Education
,
Working Paper
, Title:

From Accident to Improvement: A Case Study of Nitric Acid Splashing into Eyes During a Teaching Lab

, Authors: Amaury Kasprowiak, Pierre Kulinski, Cindy Depecker, Francine Cazier-Dennin, Pierre-Edouard Danjou
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-bvczc
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Single atom substitutions in backbone aromatic groups alter membrane permeability and biological activity of cyclic peptides

, Authors: Joseph Openy, Sabela Vega-Ces, Gulshan Amrahova, Emeline Mestdach, Celestine Chi, Benjamin Kissel, Peter 't Hart
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-pb6d3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Simultaneous Activation of Bicyclobutanes and Indolyl Alcohols Using HFIP: Access to Indole-Fused Bicyclo[3.1.1]heptanes

, Authors: Shiksha Deswal, Rohan Chandra Das, Deeptanu Sarkar, A T Biju
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-s0j6x
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioconvergent Negishi Cross-Coupling of Racemic sec-Alkylzinc Reagent with Aryl Halides Enabled by Bulky N-Heterocyclic CarbenePd Catalyst

, Authors: Jia-Wen Zhang, Hongli Wu, Di Shen, Rong-Kai Wu, Zi-Chao Wang, Xin Hong, Shi-Liang Shi
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-t4nr1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Going beyond SMILES enumeration for generative deep learning in low data regimes

, Authors: Helena Brinkmann, Antoine Argante, Hugo ter Steege, Francesca Grisoni
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-fdnnq
 
Category: Catalysis
,
Working Paper
, Title:

A Voltage-Controlled Redox Mediator Strategy Enables Electrocatalytic Z-Selective Semi-Hydrogenation

, Authors: Bryan Parnitzke, Ethan Gerhardt, Remy Lalisse, Tapas Maity, Zi Xuan, Yaning Liu, Osvaldo Gutierrez, Joseph Derosa
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-4wv5d
 
Category: Materials Science
,
Working Paper
, Title:

Stable Multi-Emitter All-Lead Halide Perovskite Nanocrystal Film via Cross-linking of Nanocrystal-Templating Polymer Shells

, Authors: Patrick Ganswindt, Isabella Tepfenhart, Andreas Singldinger, Anna Abfalterer, Laura Spies, Ekaterina Kostyurina, Mareike Stadler, Bert Nickel, Alexander S. Urban
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-34s48
 
Category: Materials Science
,
Working Paper
, Title:

On the origin of stability in the Li-LiPON solid electrolyte interphase

, Authors: Stephen J Turrell, Yi Liang, Tiancheng Cai, Ben Jagger, Mauro Pasta
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-2l3xh
 
Category: Materials Chemistry
,
Working Paper
, Title:

Niobium Bronzoids as negative Electrodes: Synthesis, Structure and Electrochemical Properties of Li2Nb4P2O16 and Na2Nb4P2O16

, Authors: Jean-Noël Chotard, Nikhil Subash, Amna Rafique, Loic Dupont, Pierre-Etienne Cabelguen, François Fauth, Christian Masquelier
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-g9rr3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Rapid Multi-Omics for Bacteria Identifications using Flow Injection-Ion Mobility-Mass Spectrometry

, Authors: Hannah Hynds, Jana Carpenter, Kelly Hines
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-01g76
 
Category: Polymer Science
,
Working Paper
, Title:

The smart way of simultaneous scaling up and optimizing the synthesis of PGS for further rapid thermal cross-linking with the use of response surface methodology

, Authors: Michał Wrzecionek, Bartłomiej Kryszak, Agnieszka Gadomska-Gajadhur
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-fdcmb
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Knotting a tetrahedral cage mechanically locks guests inside

, Authors: Yuchong Yang, Tanya K. Ronson, Paula C.P. Teeuwen, Simone Zucchelli, Andrew W. Heard, Paola Posocco, David J. Wales, Jonathan R. Nitschke
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-njv4t
 
Category: Polymer Science
,
Working Paper
, Title:

Kinetically Enhanced Access to a Dynamic Polyester Platform via Sequence Selective Terpolymerisation of Elemental Sulfur Waste

, Authors: Cesare Gallizioli, Peter Deglmann, Alex Plajer
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-csb8c
 
Category: Organic Chemistry
,
Working Paper
, Title:

Reinvestigating the mechanism of acid-catalyzed cyclization of alkyl biphenyl-2-carboxylate

, Authors: TANMAY DAS, MRITTIKA MOHAR
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-bgzrx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Data Efficient Molecular Image Representation Learning using Foundation Models

, Authors: Yonatan Harnik, Hadas Shalit Peleg, Amit Bermano, Anat Milo
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-2htdh
 
Category: Materials Chemistry
,
Working Paper
, Title:

Simple, scalable production of ricinoleic acid-functionalized superparamagnetic nanoparticles, size- and shape-tunable, hydrophobic and hydrophilic

, Authors: Sohel Reja, Sukumaran Vasudevan
Version undefined posted 17 January 2025
Posted
Jan 17, 2025
10.26434/chemrxiv-2025-vhjcz
 
Category: Catalysis
,
Working Paper
, Title:

Diastereo- and Enantioselective Chemoenzymatic Synthesis of Chiral Tricyclic Intermediate of Anti-HIV Drug Lenacapavir

, Authors: Wenzhen Fu, An Liu, Yang Yang
Version undefined posted 18 January 2025
Posted
Jan 18, 2025
10.26434/chemrxiv-2025-w7q5k
 
Category: Organic Chemistry
,
Working Paper
, Title:

Directed Evolution and Unusual Protonation Mechanism of Pyridoxal Radical C–C Coupling Enzymes for the Enantiodivergent Photobiocatalytic Synthesis of Non-Canonical Amino Acids

, Authors: Lei Cheng, Zhiyu Bo, Benjamin Krohn-Hansen, Yang Yang
Version undefined posted 18 January 2025
Posted
Jan 18, 2025
10.26434/chemrxiv-2025-32vjk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Visible-Light-Mediated Site-Selective C(sp2)–H Alkylation of Tropones Enables Semi-Synthesis of Cephafortunoids A and B and a Reconsideration of Their Biosynthesis

, Authors: Qi-Xiang Zeng, Cheng-Yu Zheng, Zhan-Peng Ge, Jin-Xin Zhao, Jian-Min Yue
Version undefined posted 20 January 2025
Posted
Jan 20, 2025
10.26434/chemrxiv-2025-85wlg
 
Category: Physical Chemistry
,
Working Paper
, Title:

How to Correct Erroneous Symmetry-Breaking in Coarse-Grained Constant-pH Simulations

, Authors: David Beyer, Pablo M. Blanco, Jonas Landsgesell, Peter Kosovan, Christian Holm
Version undefined posted 20 January 2025
Posted
Jan 20, 2025
10.26434/chemrxiv-2024-d4dbh-v4
 
Category: Materials Science
,
Working Paper
, Title:

Phase engineering of 1T′-MoS2 via organic enwrapment

, Authors: Keigo Matsuyama, Limi Chen, Kohei Aso, Kaito Kanahashi, Kosuke Nagashio, Yoshifumi Oshima, Daisuke Kiriya
Version undefined posted 20 January 2025
Posted
Jan 20, 2025
10.26434/chemrxiv-2025-r709q
 
Category: Organic Chemistry
,
Working Paper
, Title:

Development of a Manufacturing Process for S-892216 Part I: A Novel Method for Constructing a Multi-Substituted Barbiturate Skeleton for Scalable Synthesis

, Authors: Naoto Sahara, Yoichi Hirano, Thien Phuc Le, Katsuya Yamakawa, Eisaku Ohashi, Satoru Shibuya, Kazuo Komano, Kiichiro Hirai, Moriyasu Masui, Go Kato, Takafumi Higuchi, Yuto Shimazaki, Takahiro Kawajiri, Tadashi Oohara, Naoki Tsuno, Takafumi Ohara
Version undefined posted 20 January 2025
Posted
Jan 20, 2025
10.26434/chemrxiv-2025-sdmw6
 
Category: Organic Chemistry
,
Working Paper
, Title:

Development of a Manufacturing Process for S-892216 Part II: Improvements Toward Commercially Feasible Process

, Authors: Thien Phuc Le, Takahiro Kawajiri, Naoto Sahara, Go Kato, Masahiro Hosoya, Tadashi Oohara, Kazushi Agura, Takafumi Ohara, Satoshi Goda
Version undefined posted 20 January 2025
Posted
Jan 20, 2025
10.26434/chemrxiv-2025-0wdzt
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

GC-MS-based metabolomics – Part 1 Gas chromatography-mass spectrometry (GC-MS) and its place in the plant metabolomics toolbox

, Authors: Nadezhda Frolova, Anastasia Orlova, Veronika Popova, Tatiana Bilova, Andrej Frolov
Version undefined posted 20 January 2025
Posted
Jan 20, 2025
10.26434/chemrxiv-2025-5kgvt
 
Category: Nanoscience
,
Working Paper
, Title:

Ionic gradients in flow to control the transport of emissive ions

, Authors: Lucy L. Fillbrook, Isis A. Middleton, Hamid Rashidnejad, Aditya Sapre, Ayusman Sen, Jonathon Beves, Timothy Schmidt
Version undefined posted 20 January 2025
Posted
Jan 20, 2025
10.26434/chemrxiv-2024-tvmn2-v3
 
Category: Materials Science
,
Working Paper
, Title:

Filling the gaps in the LiBr-LiOH phase diagram: a study on the high-temperature Li3(OH)2Br phase

, Authors: Emily Milan, James A. Quirk, Kenjiro Hashi, John Cattermull, Andrew L. Goodwin, James Dawson, Mauro Pasta
Version undefined posted 20 January 2025
Posted
Jan 20, 2025
10.26434/chemrxiv-2025-m7mv6-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Scalable Drug Property Prediction via Automated Machine Learning

, Authors: Xinqi Li, Sergio Pascual-Diaz, Calum Hand, Rory Garland, Waseem Abbas, Faiz Mohammad Khan, Nikhil Mohan Das, Vedant Desai, Mohamed AbouZleikha, Matthew Clark
Version undefined posted 20 January 2025
Posted
Jan 20, 2025
10.26434/chemrxiv-2025-2p12l-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Non-Aromatic Fluorescence from Single α-Helical Peptides

, Authors: Carmen González-González, Roi Lopez-Blanco, Juan A. González-Vera, Sara D’Ingiullo, David Bouzada, Manuel Melle-Franco, Angel Orte, M. Eugenio Vazquez
Version undefined posted 20 January 2025
Posted
Jan 20, 2025
10.26434/chemrxiv-2024-d2455-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Improving Drug-Induced Liver Injury Prediction Using Graph Neural Networks with Augmented Graph Features from Molecular Optimisation

, Authors: Taeyeub Lee, Joram Posma
Version undefined posted 20 January 2025
Posted
Jan 20, 2025
10.26434/chemrxiv-2024-d12gk-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Dual-responsive phosphorus-based fluorescent sensors: synthesis and selective metal sensing of pyrazolyl phosphine oxides

, Authors: Ethan Calder, Isobel Hawes, Andrew Jupp
Version undefined posted 20 January 2025
Posted
Jan 20, 2025
10.26434/chemrxiv-2025-0bgh3-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Crosslinked polyisoprene networks: linker architecture and elastomer properties

, Authors: Rohit Ghanta, George Papakonstantopoulos, Jan Domurath, Patrycja Polińska, Craig Burkhart, Vagelis Harmandaris, Manolis Doxastakis
Version undefined posted 20 January 2025
Posted
Jan 20, 2025
10.26434/chemrxiv-2024-qrxg7-v2
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Formulation development of nanostructured lipid carriers for oral delivery of recombinant protein-based vaccine antigens in aquatic species

, Authors: Jojo Rodrigues, Conor O'Hara, Maria Roméria da Silva, Leandro Licursi de Oliveira, Jener Alexandre Sampaio Zuanon, Tiago Antônio de Oliveira Mendes, Sheiliza Carmali
Version undefined posted 20 January 2025
Posted
Jan 20, 2025
10.26434/chemrxiv-2025-5j2nf
 
Category: Physical Chemistry
,
Working Paper
, Title:

Unveiling the Formation Pathway of Vaterite from Amorphous Calcium Carbonate Using Metadynamics Simulations

, Authors: Takumi Saito, Ippei Maruyama, Yuya Suda, Atsushi Teramoto, Ryoma Kitagaki, Takahiro Ohkubo
Version undefined posted 20 January 2025
Posted
Jan 20, 2025
10.26434/chemrxiv-2025-pxt17
 
Category: Organic Chemistry
,
Working Paper
, Title:

Fast photo-deactivation of chloride transport and cytotoxicity mediated by squaramides

, Authors: Bartomeu Galmés, Manel Vega, Fatima Amine, Atonio Costa, Carmen Rotger, Luis Martínez-Crespo
Version undefined posted 20 January 2025
Posted
Jan 20, 2025
10.26434/chemrxiv-2025-7z8s7
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Enhanced Pesticide Screening in Wines and Juices by Column-Switching Liquid Chromatography-Tandem Mass Spectrometry Using Multiple Activation Methods

, Authors: Romain Giraud, J.C. Yves Le Blanc, Mircea Guna, Gérard Hopfgartner
Version undefined posted 20 January 2025
Posted
Jan 20, 2025
10.26434/chemrxiv-2025-mtlpf
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Removing Ammonia, Odor and Dilute Methane from Ventilation Air from Cow, Pig and Biogas Facilities

, Authors: Morten Krogsbøll, Mohsen Rezaei, Nickie Fogde, Hugo S. Russell, Anders Feilberg, Matthew S. Johnson
Version undefined posted 20 January 2025
Posted
Jan 20, 2025
10.26434/chemrxiv-2025-n452d
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

A REVIEW ON APPLICATIONS AND PREPARATION METHODS USED FOR THE DEVELOPMENT OF CURCUMIN NANOPARTICLE

, Authors: VARUN MALI
Version undefined posted 20 January 2025
Posted
Jan 20, 2025
10.26434/chemrxiv-2025-lvhh3
 
Category: Polymer Science
,
Working Paper
, Title:

Block Ratio Optimized Cationic Polyacrylamides for Enhanced Nitrate Rejection Under Applied Potential

, Authors: Hossein Vahid, Arsalan Hashemi, Mohammad Khavani, Abhinav Sharma, Mohammad Reza Kaazempur Mofrad, Tapio Ala-Nissila
Version undefined posted 20 January 2025
Posted
Jan 20, 2025
10.26434/chemrxiv-2025-tngqp
 
Category: Organic Chemistry
,
Working Paper
, Title:

DiICz MR-TADF Emitters as Energy Transfer Photocatalysts

, Authors: Lea Hämmerling, David Hall, Eliott Blin, Tabea Heil, Eli Zysman-Colman
Version undefined posted 20 January 2025
Posted
Jan 20, 2025
10.26434/chemrxiv-2025-gfx9c
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Integrating Pharmacokinetics and Quantitative Systems Pharmacology Approaches in Generative Drug Design

, Authors: Helle W. van den Maagdenberg, Jikke de Mol van Otterloo, J. G. Coen van Hasselt, Piet H. van der Graaf, Gerard J. P. van Westen
Version undefined posted 20 January 2025
Posted
Jan 20, 2025
10.26434/chemrxiv-2025-77hg5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Homochiral versus Racemic 2D Covalent Organic Frameworks

, Authors: José del Refugio Monroy, Joel Schlecht, Clara Douglas, Robbie Stirling, Glen Smales, Zdravko Kochovski, Oliver Dumele
Version undefined posted 20 January 2025
Posted
Jan 20, 2025
10.26434/chemrxiv-2025-xt9vs
 
Category: Catalysis
,
Working Paper
, Title:

The Role of Surface Hydroxyls in Dehydration and Dehydrogenation of Formic Acid on Fe3O4(001)

, Authors: Marcus Sharp, Hoan Nguyen, Christopher Lee, Eric Sauter, Yuemin Wang, Christof Wöll, Benjamin Jackson, Mal Soon Lee, Bruce Kay, Simone Raugei, Liney Arnadottir, Zdenek Dohnálek
Version undefined posted 20 January 2025
Posted
Jan 20, 2025
10.26434/chemrxiv-2025-gd26j
 
Category: Materials Chemistry
,
Review
, Title:

Review on the DFT Computation of Bulk Heterojunction and Dye-sensitized Organic Solar Cells Properties

, Authors: Nathalia Rosa, Itamar Borges Jr
Version undefined posted 20 January 2025
Posted
Jan 20, 2025
10.26434/chemrxiv-2024-6389c-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Comparative analysis of Im7 dynamics with polarizable and non-polarizable CHARMM family of force fields

, Authors: Sangram Prusty, Rafael Bruschweiler, Qiang Cui
Version undefined posted 20 January 2025
Posted
Jan 20, 2025
10.26434/chemrxiv-2025-c4515
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Meta-analysis of Stoichiometric Changes Before and After the Critical Micelle Concentration Within Lanthanide Solvent Extraction

, Authors: Leonardo da Silva Garcia Leite, Aurora Clark
Version undefined posted 20 January 2025
Posted
Jan 20, 2025
10.26434/chemrxiv-2025-1nr6z
 
Category: Organic Chemistry
,
Working Paper
, Title:

Substrate- and Reagent-Controlled Dimerization of Vinyl para-Quinone Methides

, Authors: John Porco, Ryan Baker, Kyle Reichl, Michael Smith, Michael Ricca, Margaret Ann Mickelberg
Version undefined posted 20 January 2025
Posted
Jan 20, 2025
10.26434/chemrxiv-2025-m6f1l
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis and Characterization of Bimetallic Copper (I) Complexes Supported by a Hexadentate Naphthyridine-Based Macrocycle Ligand

, Authors: Carlos Martínez-Ceberio, Francisco José Fernández–de–Córdova, Orestes Rivada-Wheelaghan
Version undefined posted 20 January 2025
Posted
Jan 20, 2025
10.26434/chemrxiv-2025-d77dr
 
Category: Materials Science
,
Working Paper
, Title:

Electron Holography Characterization of Epitaxial Si(P+)/Si(B-) Substrate Structures

, Authors: Protyush Sahu, Yun-yu Wang, Madhana Sunder, Silvia Borsari
Version undefined posted 20 January 2025
Posted
Jan 20, 2025
10.26434/chemrxiv-2025-qhljh
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

De Novo Design and Bioactivity Prediction of Mitotic Kinesin Eg5 Inhibitors Using MPNN and LSTM-Based Transfer Learning

, Authors: Damilola Bodun, Isiaka Ibrahim, Mujeebat Bashiru, Rachael Oluwakamiye Abolade, Wilberforce K. Ndarawit, Adedoyin John-Joy Owolade, Temitope Adegbenro, John Somtochukwu Ibeh, Ezekiel Abiola Olugbogi, Katukoliya Gamage Anuththara Samadhi, Gbolahan Oduselu, Suliman Sharif, Damilola Alex Omoboyowa, Olayinka O. Ajani
Version undefined posted 20 January 2025
Posted
Jan 20, 2025
10.26434/chemrxiv-2025-7xcq2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A new, literature-informed critical mineral life cycle assessment framework: an essential foundation for the energy transition

, Authors: Jenna Trost, Jennifer Dunn, Kimberly Marion Suiseeya
Version undefined posted 20 January 2025
Posted
Jan 20, 2025
10.26434/chemrxiv-2025-vvfzs
 
Category: Organic Chemistry
,
Working Paper
, Title:

Elucidating the Boundary of Intercalation vs. Sequestration in Supramolecular Polymers by Retrosynthetic Design Towards the Construction of Complex Supramolecular Systems

, Authors: Nils Bäumer, Soichiro Ogi, Shigehiro Yamaguchi
Version undefined posted 20 January 2025
Posted
Jan 20, 2025
10.26434/chemrxiv-2025-jhhxw
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Impact of Stereochemical Replacement on the Activity and Selectivity of Membrane-Active Cationic Cyclic Peptides with Broad-Spectrum Antibacterial and Antifungal Activity

, Authors: Sandeep Lohan, Anastasia G. Konshina, Eman H.M. Mohammed, Naiera M Helmy, Srishhti K. Jha, Rakesh Kumar Tiwari, Innokentiy Maslennikov, Roman G. Efremov, Keykavous Parang
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-m874k
 
Category: Organic Chemistry
,
Working Paper
, Title:

Conditional Fluorescent Changes of Azaylides with Fluorescent Chromophores

, Authors: Mayo Hamada, Suguru Yoshida
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-lrlq2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Understanding the Mechanism of Nanocluster Formation from Machine-Learned Potential-based Simulations

, Authors: Vikas Tiwari, Dr. Tarak Karmakar
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-rkv0g
 
Category: Polymer Science
,
Working Paper
, Title:

Water-Degradable and Environmentally Responsive Mannich-Type Network

, Authors: Honglu Huang, Hongjie Liu, Feichen Cui, Zixiao Wang, Yang Sui, Xin Liu, Yunhao Yao, Jiajun Yan
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-fqt09
 
Category: Catalysis
,
Working Paper
, Title:

Streamlined Identification of Metallopeptides for Intracellular Catalysis Using Positionally-Addressable Combinatorial Libraries

, Authors: Carmen González-González, Laura Martínez-Castro, Soraya Learte-Aymamí, Clara Pose-Insua, José R. Couceiro, Pau Martin-Malpartida, Maria J. Macias, Jean-Didier Maréchal, José L. mascareñas, M. Eugenio Vazquez
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-27pzn
 
Category: Catalysis
,
Working Paper
, Title:

Scalable Main Group Mechanocatalytic CO2 Valorisation to Cyclocarbonate Species

, Authors: Javier F. Reynes, Lucía Álvarez-Miguel, Frederik Winkelmann, Michael Felderhoff, Marta E G. Mosquera, Christopher J. Whiteoak, Felipe Garcia
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-d0b12
 
Category: Organic Chemistry
,
Working Paper
, Title:

Using Yield Fingerprints to Study Reaction Mechanism

, Authors: Kalyana B. Duggal, Emmanuel Moya Cruz, Adriana L. Jemison, Yaning Liu, Grace O. DeCostanza, Cameron B. Berlin, Paige E. Piszel, Weihao Zhu, Madeline E. Rotella, Marisa C. Kozlowski
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-mtljf
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Emergence of molecular structures from repository-scale self-supervised learning on tandem mass spectra

, Authors: Roman Bushuiev, Anton Bushuiev, Raman Samusevich, Corinna Brungs, Josef Sivic, Tomáš Pluskal
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2023-kss3r-v3
 
Category: Earth, Space, and Environmental Chemistry
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Working Paper
, Title:

Predicting Liquid-Liquid Phase Separation of Submicron Proxies for Atmospheric Secondary Aerosol

, Authors: Qishen Huang, Kiran Pitta, Andreas Zuend, Miriam Freedman
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2024-4rh6c-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Influence of imidazole functionalization on the properties of small molecule models of the LPMO active site

, Authors: Ugo Gilbert, Xiao Mu, Yan Yu Sarah Lam, Gaël De Leener, Maëlle Bottin, Koen Robeyns, Michel Luhmer, Raphaël Robiette, Michael Singleton
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2024-20zjq-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

In pursuit of understanding metavalency

, Authors: Priyakumari Chakkingal Parambil, Gaurav Jhaa, Mithu Kumari
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-8856v-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Environmental Control of Spin State Through Solution Aggregation

, Authors: Francesca Robertson, Glenieliz Dizon, Anthony Fitzpatrick
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-5brgq
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Disorder vs. order: the common features in the spectroscopic analyses of diverse melanin materials

, Authors: Koen Vercruysse
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-kcqbz
 
Category: Materials Science
,
Working Paper
, Title:

Exploring reactive oxygen species dynamics in pea germination to improve variety selection in stressful environments

, Authors: lin kong, Wei He, Zhen Zhao, Ben Zhong Tang, Rui Zhang, Fen Zhao
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-hdqz8
 
Category: Materials Chemistry
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Working Paper
, Title:

Illuminating Lead Coordination in Perovskite Precursors via Fluorescence Spectroscopy

, Authors: Siwei Zhang, Jinjin Wang, Jinhui Jiang, Fulong Ma, Yifan Wang, Xinmeng Chen, Ryan KWOK, zheng Zhao, Jacky Lam, Ben Zhong Tang
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-mtbzl
 
Category: Organic Chemistry
,
Working Paper
, Title:

Bile Acids-Amino Acids Conjugates and Bile Acids Amino Derivatives as Organocatalysts for Direct Asymmetric Aldol Reactions in Aqueous Media

, Authors: Venanzio Raglione, Federica Palmeri, Fabrizio Vetica, Andrea D'Annibale
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-jtnt4
 
Category: Catalysis
,
Working Paper
, Title:

Photocatalytic Hydrophosphination Using Calcium Precatalysts

, Authors: Moniruzzaman Moniruzzaman, Nai-Yuan Jheng, Rory Waterman
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-dbzgk
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Nitrilium-Type N-Heterocyclic Aryne

, Authors: Marisol Alvarado, Lauren Tran, Bo Li, Clovis Darrigan, Hugues Preud'homme, Anna Chrostowska, Shih-Yuan Liu
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-96ddg
 
Category: Physical Chemistry
,
Working Paper
, Title:

The Role of the Droplet Interface in Controlling the Multiphase Oxidation of Thiosulfate by Ozone

, Authors: Alexandra Deal, Franky Bernal, Andreas Siebert, Alexander Prophet, Mauricio Lopez Luna, Monika Blum, Richard Saykally, Kevin Wilson
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-p234l
 
Category: Catalysis
,
Working Paper
, Title:

Synergistic Photoenzymatic Anti-Markovnikov Hydroaryla-tion of Olefins via Heteroaryl Radical Intermediates

, Authors: Prasun Mukherjee, Zayed Alassad, Todd Hyster
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-xp59w
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Revealing reaction kinetics in ammonium perchlorate (AP) combustion using an EM-HyChem approach

, Authors: Xinzhe Chen, Wei Sun, Yongjin Wang, Kehui Pang, Yuquan Liu, Min Wang, Qingzhao Chu, Dongping Chen
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-bb8dr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Unveiling Interactions of Peptide-bound Monolayer Protected Metal Nanocluster with Lipid Bilayer

, Authors: Soumya Mondal, Dr. Tarak Karmakar
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-f009l
 
Category: Catalysis
,
Working Paper
, Title:

Oxidant-Free Amidation of Aldehydes Enabled by Electrophotocatalysis

, Authors: Dimitris Ioannou, Elena Bombonato, Jiri Sanramat, Joost Reek, Timothy Noel
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-v1jd8
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Defining economic and environmental typologies across 77 countries to prioritize opportunities for non-sewered sanitation

, Authors: Hannah Lohman, Yalin Li, Xinyi Zhang, Victoria Morgan, Shion Watabe, Lewis Stetson Rowles, Roland Cusick, Jeremy Guest
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-zb1r0
 
Category: Organic Chemistry
,
Working Paper
, Title:

Shackles Off: A Kilo Scale Synthesis of Rawal’s Diene

, Authors: Oleksii Shamrai, Ievgenii Iermolenko, Eugeniy Ostapchuk, Dmytro Leha, Evgenij Zarudnitskii, Serhiy Ryabukhin, Dmytro Volochnyuk
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-rzg0w
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

dMSGB-IE: Computational Mutational Scanning for (de)Methylation Thermodynamics

, Authors: Zhendong Li, Lei Zheng, Yuqing Yang, Xiaohui Wang, Zhaoxi Sun, John Zeng Hui Zhang
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-4lskc
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Molecular Glue-Augmented E2-Ubiquitin Recognition from A Computational Approach

, Authors: Danial Muhammad, Wei Xia, Musheng Wang, Zhaoxi Sun, John Z. H. Zhang
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-p0rj1
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Multi-Resonant Thermally Activated Delayed Fluorescence Emitter with a Twisted Second-Generation Carbazole Dendron Showing Suppressed Concentration Quenching and Its Use in Solution-Processed Organic Light-Emitting Diodes

, Authors: Jingxiang Wang, Yuka Yasuda, Yongxia Ren, Ryo Kondo, David Cordes, Hironori Kaji, Eli Zysman-Colman
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-5cfr0
 
Category: Materials Science
,
Working Paper
, Title:

Growth Kinetics of Single–Crystals of Spinel in Slag

, Authors: Jaysree Pan
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-jsw03
 
Category: Physical Chemistry
,
Working Paper
, Title:

Spontaneous chiral symmetry breaking in a single crystal

, Authors: Ryusei Oketani, Musashi Okada, Kentaro Takaji, Hajime Shigemitsu, Toshiyuki Kida, Takuya Nakashima, Ichiro Hisaki
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-2cb9k
 
Category: Organic Chemistry
,
Working Paper
, Title:

A continuous flow generator of acetyl nitrate for the synthesis of nitrofuran-based pharmaceuticals

, Authors: Hubert Hellwig, Loïc Bovy, Kristof Van Hecke, Cornelis Vlaar, Rodolfo Romañach, Md. Noor-E-Alam, Allan Myerson, Torsten Stelzer, Jean-Christophe Monbaliu
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-dsx17
 
Category: Catalysis
,
Working Paper
, Title:

Red-Light Driven Supramolecular Photocatalysis: Functionalization of Photoinert N-Propargyl amides to Substituted oxazole

, Authors: Sathi Sahoo, TARUN KUMAR DINDA, Prasenjit Mal
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-9m1g5
 
Category: Materials Science
,
Working Paper
, Title:

Synthesis and characterisation of Li₄(OH)₃Br for thermal energy storage

, Authors: Emily Milan, James A. Quirk, John Cattermull, Andrew L. Goodwin, James A. Dawson, Mauro Pasta
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-r1zlr
 
Category: Polymer Science
,
Working Paper
, Title:

Microscale Tattooing of Hydrogels and Cells: Benzoxaborole-Driven Microcontact Printing (µCP) of Glycosylated Surfaces

, Authors: Nazim Pallab, Eric Sperlich, Matthias Schenderlein, Anne Krüger-Genge, Jinyuan Li, Lukas Zeininger, Zdeněk Tošner, Mariusz Uchman, Martin Reifarth
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-bm72c
 
Category: Organic Chemistry
,
Working Paper
, Title:

Isolation and bioinspired synthesis of lauenones A and B, skeleton-rearranged diterpenoids with antiadipogenic activity from Croton laui

, Authors: Zong-Yi Zhang, Yu-Han Chen, Cheng-Yu Zheng, Yuan Gao, Yao-Yue Fan, Jian-Min Yue, Jin-Xin Zhao
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-cljhb
 
Category: Catalysis
,
Working Paper
, Title:

Empowering Diastereoselective Cyclopropanation of Unactivated Alkenes with Sulfur Ylides through Nucleopalladation

, Authors: Nityananda Ballav, Chandan Kumar Giri, Shib Nath Saha, Manoj V. Mane, Mahiuddin Baidya
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-wnp8t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Analyzing Spectral Distributions of Charge Transfer Character in Ensembles: A Case Study on the Reaction Center of Photosystem II

, Authors: Adam Šrut, Sinjini Bhattacharjee, Dimitrios A. Pantazis, Vera Krewald
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-vp17h
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Proximity Effects in Electronic Metal-Support Interactions: O-Vacancy Formation and CO adsorption on Ru/ZrO2 Model Catalysts

, Authors: Mengru Li, Axel Groß, R. Juergen Behm
Version undefined posted 21 January 2025
Posted
Jan 21, 2025
10.26434/chemrxiv-2025-f9fdh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Look Into Solubility Variations Via a Novel Nonparametric Additive Characterization

, Authors: Sampreeti Bhattacharya, Arkaprava Roy
Version undefined posted 22 January 2025
Posted
Jan 22, 2025
10.26434/chemrxiv-2025-46nx1-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Review
, Title:

Laser Cleaning Technologies in Industry: Mechanisms, Applications, and Future Directions for Sustainable Surface Treatment

, Authors: Norbert Flachbart, Róbert Onufrák, Gabriel Žoldák, Peter Ragan
Version undefined posted 22 January 2025
Posted
Jan 22, 2025
10.26434/chemrxiv-2025-jv5b5
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Beta-Lactam Titration Assays to Evaluate Penicillin-Binding Protein Selectivity

, Authors: Deepti Sharan, Erin Carlson
Version undefined posted 22 January 2025
Posted
Jan 22, 2025
10.26434/chemrxiv-2025-qb9jl
 
Category: Organic Chemistry
,
Working Paper
, Title:

Functionalization of strained rings via nucleophilic catalysis

, Authors: Cheng Deng, Ping Wang, Zihao Luo, Fangfang Zhang, Ding Chen, Yuanqiang Li, Lin Huang, Peng Yu
Version undefined posted 22 January 2025
Posted
Jan 22, 2025
10.26434/chemrxiv-2025-592mb-v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Ni-catalyzed Heteroaryl C‒O Bond Arylation and Homocoupling via Controlled Metal−Ligand Redox Cooperativity

, Authors: Chen-Hsun Hung, Jiun-Shian Shen, Tiow-gan Ong, Manman Zhu, Jia-Huei Luoh, Jie-Ting Fu, Chih-Wen Pao, Glenn P. A. Yap, Ping-Yu Chen, Lili Zhao Zhao, Ting-Hsuan Wang
Version undefined posted 22 January 2025
Posted
Jan 22, 2025
10.26434/chemrxiv-2025-pspxs-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Highly Entangled Hydrogels by Photoiniferter-Mediated Polymerization

, Authors: Gavin Irvine, Konstantinos Myronidis, Fulvio Pinto, Maciej Kopeć
Version undefined posted 22 January 2025
Posted
Jan 22, 2025
10.26434/chemrxiv-2024-9xqnn-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A coumarin-30-based method for identification of tubulin ligands with diverse binding sites

, Authors: Mikhail N. Anisimov, Maksim A. Boichenko, Anton A. Sivachev, Alexey N. Romanov, Ilya A. Lifshits, Marina Janibekova, Vadim V. Mustyatsa, Julia N. Borzunova, Andrey Yu. Plodukhin, Vitaly V. Shorokhov, Victor A. Tafeenko, Ivan A. Andreev, Nina K. Ratmanova, Sergey S. Zhokhov, Olga I. Kechko, Alexander A. Makarov, Vladimir A. Mitkevich, Ivan A. Vorobjev, Igor V. Trushkov, Olga A. Ivanova, Nikita B. Gudimchuk
Version undefined posted 22 January 2025
Posted
Jan 22, 2025
10.26434/chemrxiv-2025-dqlc5-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Determination of household wastewater PFAS composition and concentrations via sub-sewershed analysis

, Authors: Omobayo Salawu, Ziwei Han, Naomi Senehi, Shannon Roback, Adeyemi Adeleye
Version undefined posted 22 January 2025
Posted
Jan 22, 2025
10.26434/chemrxiv-2025-4g13w-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Non-Linear Damage Response to Voltage Revealed by Operando X-ray Tomography in Polycrystalline NMC811

, Authors: Huw Parks, Matthew Jones, Aaron Wade, Alice Llewellyn, Chun Tan, Hamish Reid, Ralf Ziesche, Thomas Heenan, Shashidhara Marathe, Christoph Rau, Paul Shearing, Rhodri Jervis
Version undefined posted 22 January 2025
Posted
Jan 22, 2025
10.26434/chemrxiv-2024-npkvm-v4
 
Category: Catalysis
,
Working Paper
, Title:

Enantioselective Redox-Neutral Coupling of Allenylic Alcohols through Divergent Cooperative Catalysis

, Authors: Aditya Chakrabarty, Ritwika Chatterjee, Santanu Mukherjee
Version undefined posted 22 January 2025
Posted
Jan 22, 2025
10.26434/chemrxiv-2025-fvz0q
 
Category: Organic Chemistry
,
Working Paper
, Title:

Exo-to-endo nitrogen transposition in saturated rings

, Authors: Danny Thach, Robert Knowles
Version undefined posted 22 January 2025
Posted
Jan 22, 2025
10.26434/chemrxiv-2025-nlj7m
 
Category: Organic Chemistry
,
Working Paper
, Title:

Oxygen Migration into Carbon–Carbon Single Bonds by Photochemical Oxidation

, Authors: Cade MacAllister, Caitlin Lacker, Matthieu Maciejewski, Felix Wessels, Desiree Bates, Scott Bagley, Tehshik Yoon
Version undefined posted 22 January 2025
Posted
Jan 22, 2025
10.26434/chemrxiv-2025-ssx6g
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Photoswitchable Tryptophan Zipper – (Un)folding Fibrils in Seconds

, Authors: Elena Rebecca Cotroneo, Tat Cheung Cheng, Lukas Kaltschnee, Patrick Maibach, Moritz Engelke, Niklas Schwegler, Franziska Thomas, Christina M. Thiele, Nadja Simeth
Version undefined posted 22 January 2025
Posted
Jan 22, 2025
10.26434/chemrxiv-2025-jclbt
 
Category: Organic Chemistry
,
Working Paper
, Title:

Difluoroenol Phosphinates as Versatile Difluoroenolate Surrogates: Synthesis and Applications in Defluorination and Deoxygenative Coupling

, Authors: Miki B. Kurosawa, Shuhei Shimoyama, Hiroki Tanaka, Kenta Kato, Junichiro Yamaguchi
Version undefined posted 22 January 2025
Posted
Jan 22, 2025
10.26434/chemrxiv-2025-1rklr
 
Category: Nanoscience
,
Working Paper
, Title:

Gated CO2 permeation across dynamic graphene pores

, Authors: Luc Bondaz, Anshaj Ronghe, K. Ganapathy Ayappa, Kumar Varoon Agrawal
Version undefined posted 22 January 2025
Posted
Jan 22, 2025
10.26434/chemrxiv-2025-1pjgf
 
Category: Materials Science
,
Working Paper
, Title:

Atomate2: Modular workflows for materials science

, Authors: Alex Ganose, Hrushikesh Sahasrabuddhe, Mark Asta, Kevin Beck, Tathagata Biswas, Alexander Bonkowski, Joana Bustamante, Xin Chen, Yuan Chiang, Daryl Chrzan, Jacob Clary, Orion Cohen, Christina Ertural, Max Gallant, Janine George, Sophie Gerits, Rhys Goodall, Rishabh Guha, Geoffroy Hautier, Matthew Horton, Aaron Kaplan, Ryan Kingsbury, Matthew Kuner, Bryant Li, Xavier Linn, Matthew McDermott, Rohith Srinivaas Mohanakrishnan, Aakash Naik, Jeffrey Neaton, Kristin Persson, Guido Petretto, Thomas Purcell, Francesco Ricci, Benjamin Rich, Janosh Riebesell, Gian-Marco Rignanese, Andrew Rosen, Matthias Scheffler, Jonathan Schmidt, Jimmy-Xuan Shen, Andrei Sobolev, Ravishankar Sundararaman, Cooper Tezak, Victor Trinquet, Joel Varley, Derek Vigil-Fowler, Duo Wang, David Waroquiers, Mingjian Wen, Han Yang, Hui Zheng, Jiongzhi Zheng, Zhuoying Zhu, Anubhav Jain
Version undefined posted 22 January 2025
Posted
Jan 22, 2025
10.26434/chemrxiv-2025-tcr5h
 
Category: Catalysis
,
Working Paper
, Title:

Decoding Regioselectivity in Cu(I)-Catalyzed Borylation of Al-kynes: Insights from Machine Learning and Artificial Intelligence

, Authors: Guillermo Marcos-Ayuso, David Quesada, Sara Fernandez Moyano, Carlos Lendinez Sanchez, Pablo Mauleon Perez, Ramón Gómez Arrayás
Version undefined posted 22 January 2025
Posted
Jan 22, 2025
10.26434/chemrxiv-2025-1b0jp
 
Category: Organic Chemistry
,
Working Paper
, Title:

Radical Photochemical Difluorosulfoximination of Alkenes and Propellanes

, Authors: Simone Baldon, Julien Paut, Elsa Anselmi, Guillaume Dagousset, Béatrice Tuccio, Sara Cuadros Huertas, Emmanuel Magnier, Luca Dell'Amico
Version undefined posted 22 January 2025
Posted
Jan 22, 2025
10.26434/chemrxiv-2025-1s88l
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Serine Octamer Clusters Direct the Chirality of Peptides Formed in Water Microdroplets

, Authors: R Graham Cooks, Brison Shira
Version undefined posted 22 January 2025
Posted
Jan 22, 2025
10.26434/chemrxiv-2025-1s8h1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Unlocking A New Biological Interface of Chiral Supramolecular Helical Polymers

, Authors: Ana Alcalde Ordóñez, Axel Sarmiento Fuentes, Jacobo Gómez González, Manuel Núñez Martínez, Manuel Fernández Míguez, Rafael Rodríguez Riego, Félix Freire Iribarne, M. Eugenio Vázquez Sentís, Miguel Vázquez López
Version undefined posted 22 January 2025
Posted
Jan 22, 2025
10.26434/chemrxiv-2025-5jkhj
 
Category: Organic Chemistry
,
Working Paper
, Title:

One-Pot Synthesis of Alpha-Diimines from Alkylammonium Salts

, Authors: Emily Burke, Shay Heans Moreyra, Erin Welsh, Izabella Krug, Katherine Robertson, Alex Speed
Version undefined posted 22 January 2025
Posted
Jan 22, 2025
10.26434/chemrxiv-2025-blb4g
 
Category: Physical Chemistry
,
Working Paper
, Title:

Photochemistry of Hypervalent Iodo-azide Derivatives

, Authors: Nikita Gupta, Haoran Jhu, Joseph O'Shea, A. Jean-Luc Ayitou, Russell J. Hemley, Tom G. Driver, Ksenija Glusac
Version undefined posted 22 January 2025
Posted
Jan 22, 2025
10.26434/chemrxiv-2025-nl8ww
 
Category: Physical Chemistry
,
Working Paper
, Title:

Improvement of Fourteen Coupled Global Potential Energy Surfaces of 3A′ States of O + O2

, Authors: Xiaorui Zhao, Yinan Shu, Qinghui Meng, Jie J. Bao, Xuefei Xu, Donald Truhlar
Version undefined posted 22 January 2025
Posted
Jan 22, 2025
10.26434/chemrxiv-2025-zlkz5
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Reduction by Oxidation: Selective Hydrodehalogenation of Aryl Halides by Mediated Oxalate Oxidation

, Authors: Henry White, Joshua Beeler, Rune Walkingshaw, Safiya Hamud
Version undefined posted 22 January 2025
Posted
Jan 22, 2025
10.26434/chemrxiv-2025-hnmk3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enhancing CNS drug delivery through direct conjugation of an A1 receptor antagonist to a retrograde transport protein

, Authors: Karen Hakobyan, Joel Yong, Jake Violi, Jiangtao Xu, Guangzhao Mao
Version undefined posted 22 January 2025
Posted
Jan 22, 2025
10.26434/chemrxiv-2025-1jkbb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

All that glitters is not gold: Importance of rigorous evaluation of proteochemometric models

, Authors: Polina Avdiunina, Shamieraah Jamal, Filipp Gusev, Olexandr Isayev
Version undefined posted 22 January 2025
Posted
Jan 22, 2025
10.26434/chemrxiv-2025-vbmgc
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Deciphering Driving Forces of Biomolecular Phase Separation from Simulations

, Authors: Lars Schäfer, Lukas Stelzl
Version undefined posted 22 January 2025
Posted
Jan 22, 2025
10.26434/chemrxiv-2025-3glrp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Access to Synthetic Fold-switching Proteins Using Automated Flow Chemistry

, Authors: Clara Kjerfve, Joanna Kwao, Jasmine Glover, Bryson Wood, Christian Golden, Nicholas Truex
Version undefined posted 22 January 2025
Posted
Jan 22, 2025
10.26434/chemrxiv-2025-9l2qz
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Electron-Deficient BisAzaCoroneneDiimide Conjugated Polymers by Light-Freezing Dynamic Covalent Bonds

, Authors: Adèle Gapin, Elarbi Chatir, Olivier Aleveque, Clara Pasgrimaud, Arthur H. G. David, Anaïs De Maria, Mélanie Legros, Laura Le Bras, Eric Levillain, Antoine Goujon
Version undefined posted 22 January 2025
Posted
Jan 22, 2025
10.26434/chemrxiv-2025-5m3lf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Rational Enzyme Evolution by Facilitating Correlated Motion along the Reaction

, Authors: Lianxin Wang, Yuanfei Xue, Jia-Ning Wang, Yan Mo, Ye Mei
Version undefined posted 22 January 2025
Posted
Jan 22, 2025
10.26434/chemrxiv-2025-wl8h1
 
Category: Catalysis
,
Working Paper
, Title:

Chiral Transient Directing Groups for Catalytic Asymmetric Intramolecular Alkene Hydroacylation

, Authors: Parker Staub, Hannah Holst, Nitha Puthalath, Christopher Douglas
Version undefined posted 22 January 2025
Posted
Jan 22, 2025
10.26434/chemrxiv-2025-6wb80-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photoenzymatically-Induced Asymmetric Hydroarylation of Alkenes with (Hetero)aryl Halides

, Authors: Corey L. Jones, Alandra Quinn, Xiaochun Wang, Jason K. Smith, Jeffrey M. Casavant, Simon Berritt, Thomas Knauber, Carolos A. Martinez, Jovan Livada, Scott France, Paul F. Richardson, Roger M. Howard, Hatice G. Yayla
Version undefined posted 22 January 2025
Posted
Jan 22, 2025
10.26434/chemrxiv-2025-m49f0
 
Category: Materials Science
,
Working Paper
, Title:

Micro vs nano: influence of filler size on the rheological and mechanical properties of highly-filled PLA/HAp and PCL/HAp composites

, Authors: Bartłomiej Kryszak, Aleksandra Ujčić, Veronika Gajdošová, Miroslav Šlouf, Konrad Szustakiewicz
Version undefined posted 23 January 2025
Posted
Jan 23, 2025
10.26434/chemrxiv-2025-q1znl
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

QCxMS2 - a program for the calculation of electron ion- ization mass spectra via automated reaction network dis- covery

, Authors: Johannes Gorges, Stefan Grimme
Version undefined posted 23 January 2025
Posted
Jan 23, 2025
10.26434/chemrxiv-2025-277zm
 
Category: Materials Science
,
Working Paper
, Title:

Self-limiting deposition of copper from copper beta-diketonates and plasma electrons

, Authors: Premrudee Promdet, Pentti Niiranen, Simon Lagerkvist, Daniel Lundin, Henrik Pedersen
Version undefined posted 23 January 2025
Posted
Jan 23, 2025
10.26434/chemrxiv-2025-bg9sf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Optimization of Theoretical Models and Impact of Basis Sets on Infrared Intensities of the trans-1,2-C2H2F2 Molecule

, Authors: Sergio Faria
Version undefined posted 23 January 2025
Posted
Jan 23, 2025
10.26434/chemrxiv-2025-sv4z1
 
Category: Materials Science
,
Working Paper
, Title:

DiffractGPT: Atomic Structure Determination from X-ray Diffraction Patterns using Generative Pre-trained Transformer

, Authors: Kamal Choudhary
Version undefined posted 23 January 2025
Posted
Jan 23, 2025
10.26434/chemrxiv-2024-ztp85-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

(NH3(CH2)7NH3)2Sn3I10 a vacancy-ordered 3D tin(II) perovskite-derived semiconductor

, Authors: Dominic Asebiah, Autumn Peters, Lauren Borgia, Adair Nicolson, David Scanlon, Obadiah Reid, James Neilson
Version undefined posted 23 January 2025
Posted
Jan 23, 2025
10.26434/chemrxiv-2024-106h0-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Controlled/"Living" Click Polymerization with Possible Bi-Directional Chain-Growth Propagation during Polyaddition

, Authors: Satoshi Sakai, Takuya Nakamura, Mineto Uchiyama, Tomohiro Kubo, Masami Kamigaito, Kotaro Satoh
Version undefined posted 23 January 2025
Posted
Jan 23, 2025
10.26434/chemrxiv-2025-dnzfr-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Surface Induced Unfolding Reveals Unique Structural Features and Enhances Machine Learning Classification Models

, Authors: Rowan Matney, Varun Gadkari
Version undefined posted 23 January 2025
Posted
Jan 23, 2025
10.26434/chemrxiv-2025-pgjqj-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Highly Z-selective Julia–Kocienski Olefination Using N-sulfonylimines and Its Mechanistic Insights from DFT Calculations

, Authors: Takuma Chizaki, Koichi Fujiwara, Junko Fujimoto, Tetsuo Narumi, Satoshi Shuto, Mizuki Watanabe
Version undefined posted 23 January 2025
Posted
Jan 23, 2025
10.26434/chemrxiv-2024-4nfk8-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

One-pot Chemoselective Aerobic Cascade Synthesis of Allyl-Aryl Sulfoxides Enabled by Photoinduced Na2 - Eosin Y and TEMPO

, Authors: Trinadh Ballanki, Aishwarya Subramanian, Baby Viswambharan
Version undefined posted 23 January 2025
Posted
Jan 23, 2025
10.26434/chemrxiv-2025-6c23s-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Water molecules in the cannabinoid receptor 2 binding site crucially impact the discovery of novel ligands

, Authors: Magdalena M. Scharf, Morgan Scott-Dennis, Leire Borrega-Roman, Franziska N. Z. Giese, Darya Plevako, David A. Sykes, Dmitry B. Veprintsev, Peter Kolb
Version undefined posted 23 January 2025
Posted
Jan 23, 2025
10.26434/chemrxiv-2025-qhx69
 
Category: Catalysis
,
Working Paper
, Title:

Phosphorylated Sporopollenin as a Sustainable Catalyst for Selective 5-Hydroxymethylfurfural Formation in Water: Insights into Phosphate Functionalization, and Mechanism

, Authors: Raina Sharma, Tamilmani Selvaraj, Gowri Vijayendran, Jithin John Varghese, Govindasamy Jayamurugan
Version undefined posted 23 January 2025
Posted
Jan 23, 2025
10.26434/chemrxiv-2024-f58l0-v4
 
Category: Energy
,
Working Paper
, Title:

Intercomparison of three continuous monitoring systems on operating oil and gas sites

, Authors: William Daniels, Spencer Kidd, Shuting (Lydia) Yang, Shannon Stokes, Arvind Ravikumar, Dorit Hammerling
Version undefined posted 23 January 2025
Posted
Jan 23, 2025
10.26434/chemrxiv-2024-0vsw6-v2
 
Category: Energy
,
Working Paper
, Title:

Generalised Fault Diagnostics of Polymer Electrolyte Fuel Cells Using Machine Learning

, Authors: Greg D’Silva, Eashaal Mahmood, Rhodri Jervis, Shangwei ZHOU
Version undefined posted 23 January 2025
Posted
Jan 23, 2025
10.26434/chemrxiv-2025-pszwj
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Anisotropic lattice dynamics in a new helical InSeI polymorph: a crystal structure and polarized Raman spectroscopy study

, Authors: Lucía Olano-Vegas, Davide Spirito, Evgeny Modin, Pavlo Solokha, Sergio Marras, Marco Gobbi, Fèlix Casanova, Serena De Negri, Luis E. Hueso, Beatriz Martín-García
Version undefined posted 23 January 2025
Posted
Jan 23, 2025
10.26434/chemrxiv-2025-vwqc7
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enhanced Crystallinity of Tetrahalopyridyl (THP) Derivatized Compounds

, Authors: Callum Begg, Viktoriya Dragomanova, Dmitry Yufit, Toby Blundell, Steven Cobb, Mark Fox, Matthew Kitching, William Brittain
Version undefined posted 23 January 2025
Posted
Jan 23, 2025
10.26434/chemrxiv-2025-nn3vj
 
Category: Physical Chemistry
,
Working Paper
, Title:

Electron Density Redistribution as a Descriptor for Excited-state Reactivity

, Authors: Cristian Guerra
Version undefined posted 23 January 2025
Posted
Jan 23, 2025
10.26434/chemrxiv-2025-8hn7g
 
Category: Polymer Science
,
Working Paper
, Title:

Machine Learning Reveals Amine Type in Polymer Micelles Determines mRNA Binding, In Vitro, and In Vivo Performance for Lung-Selective Delivery

, Authors: Sidharth Panda, Ella Eaton, Praveen Muralikrishnan, Erin Stelljes, Davis Seelig, Michael Leyden, Alexandria Gilkey, Jackson Barnes, David Morrissey, Sapna Sarupria, Branden Moriarity, Theresa Reineke
Version undefined posted 23 January 2025
Posted
Jan 23, 2025
10.26434/chemrxiv-2025-09kqv
 
Category: Nanoscience
,
Working Paper
, Title:

Heuristic Modeling of Material Properties in Nano/Angstrom-Scale Channels: Integrating Experimental Observations and MD Simulations

, Authors: Himanshu Mishra, Ashish Garg
Version undefined posted 23 January 2025
Posted
Jan 23, 2025
10.26434/chemrxiv-2024-57w1p-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Butyl-methylimidazolium functionalized resorcinol-formaldehyde resins: synthesis, properties, and applications to methylene blue removal

, Authors: Martin Tiano, Sara Asad, Ning Zhang, Selene Charlemont, Elsa Manseur, Stéphane Daniele
Version undefined posted 23 January 2025
Posted
Jan 23, 2025
10.26434/chemrxiv-2025-2gc7v
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Asynchronous Swarm-Based Global Optimisation: Overcoming Premature Convergence to Produce Realistic Pt Nanoparticle Ensembles

, Authors: Julian Holland, Malgorzata Makos, Difan Zhang, Loukas Kollias, Mal-soon Lee, Roger Rousseau, Vanda Glezakou, Chris-Kriton Skylaris
Version undefined posted 23 January 2025
Posted
Jan 23, 2025
10.26434/chemrxiv-2024-hcj35-v3
 
Category: Nanoscience
,
Working Paper
, Title:

Bridging the Gap: Using Machine Learning Force Fields to Simulate Gold Break Junctions at Pulling Speeds Closer to Experiments

, Authors: William Bro-Jørgensen, Joseph M. Hamill, Davide Donadio, Gemma C. Solomon
Version undefined posted 23 January 2025
Posted
Jan 23, 2025
10.26434/chemrxiv-2025-szt8q-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Regioselective [3+2] Cycloaddition Reactions of the Phosphorus and Arsenic Analogues of the Thiocyanate Anion

, Authors: Marc Baltrun, Florian Hett, Michael Seidl, Florian Weigend, Stephan Hohloch
Version undefined posted 23 January 2025
Posted
Jan 23, 2025
10.26434/chemrxiv-2025-61l4x-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predicting Molecular Energies of Small Organic Molecules with Multifidelity Methods

, Authors: Vivin Vinod, Dongyu Lyu, Marcel Ruth, Ulrich Kleinekathöfer, Peter R. Schreiner, Peter Zaspel
Version undefined posted 23 January 2025
Posted
Jan 23, 2025
10.26434/chemrxiv-2024-9zz16-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Purification of Pharmaceuticals via Retention Time Prediction: Leveraging Graph Invariant Networks, Limited Data, and Transfer Learning

, Authors: Armen G. Beck, Rojan Shrestha, Jun Wang, Jonathan Fine, Erik L. Regalado, Kanaka Hettiarachchi, Katharine B. Williams, Edward C. Sherer, Pankaj Aggarwal
Version undefined posted 23 January 2025
Posted
Jan 23, 2025
10.26434/chemrxiv-2025-23z17
 
Category: Materials Chemistry
,
Working Paper
, Title:

The Type D Hyperporphyrin Effect

, Authors: Carl C. Wamser, Jeanet Conradie, Abhik Ghosh
Version undefined posted 23 January 2025
Posted
Jan 23, 2025
10.26434/chemrxiv-2025-40cnn
 
Category: Energy
,
Working Paper
, Title:

‘Innocent’ Hexafluorophosphate Salts Induce Capacity Fade in Non-Aqueous Redox Flow Batteries

, Authors: Wenlong Tang, Jelte Steen, Jurjen Hettinga, Johan Hjelm, Edwin Otten
Version undefined posted 23 January 2025
Posted
Jan 23, 2025
10.26434/chemrxiv-2025-cgp0s
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Structure-Switching DNA Translators for the Integration of Transcription Factor-Driven CRISPR-Cas12a Activity into Synthetic Biomolecular Networks

, Authors: Luca Capelli, Sofia Marzari, Elena Spezzani, Alessandro Bertucci
Version undefined posted 23 January 2025
Posted
Jan 23, 2025
10.26434/chemrxiv-2025-jr99w
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Robustness in Biomolecular Simulations: Addressing Challenges in Data Generation, Analysis, and Curation

, Authors: Anne Brown, Justin Lemkul
Version undefined posted 23 January 2025
Posted
Jan 23, 2025
10.26434/chemrxiv-2025-gx5p5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Extending the MMPBSA method to membrane proteins: Addressing conformational changes upon ligand binding to P2Y12R

, Authors: Cizhang Zhao, Tianhong Wang, Ray Luo
Version undefined posted 23 January 2025
Posted
Jan 23, 2025
10.26434/chemrxiv-2025-2zr3l
 
Category: Materials Chemistry
,
Working Paper
, Title:

Circularly Polarized Luminescence Control through Molecular Rotation in Crystalline Chiral Binuclear N-Heterocyclic Carbene Au(I) Complexes

, Authors: Pingyu Jiang, Alexander Mikherdov, Hajime Ito, Mingoo Jin
Version undefined posted 23 January 2025
Posted
Jan 23, 2025
10.26434/chemrxiv-2025-s9mms
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Expanded ensemble predictions of toluene--water partition coefficients in the SAMPL9 LogP challenge

, Authors: Steven Goold, Robert M. Raddi, Vincent Voelz
Version undefined posted 23 January 2025
Posted
Jan 23, 2025
10.26434/chemrxiv-2024-rfkkp-v2
 
Category: Materials Science
,
Working Paper
, Title:

A Proof of Concept of Zn- mediated RDRP of Alanine for dye encapsulation

, Authors: Subrata Dolui
Version undefined posted 24 January 2025
Posted
Jan 24, 2025
10.26434/chemrxiv-2025-t9ns0
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Functional porous carbons derived from novel alkali metal-based coordination polymers for energy storage

, Authors: Michał Leszczyński, Maria Kochaniec, Michał Terlecki, Iwona Justyniak, Selay Aydin Sahin, Busra Aydogdu, Recep Yuksel, Marcin Hołdyński, Władysław Wieczorek, Janusz Lewiński
Version undefined posted 24 January 2025
Posted
Jan 24, 2025
10.26434/chemrxiv-2025-ttn8k
 
Category: Organic Chemistry
,
Working Paper
, Title:

Co(III)-Catalyzed, N-Amino-Directed C-H Coupling with 4-Hydroxy-2-Alkynoates for Indole Synthesis

, Authors: Wenjie Yue, Renpeng Zhou, Zhixin Wang, Xuanzhen Han, Jin Zhu
Version undefined posted 24 January 2025
Posted
Jan 24, 2025
10.26434/chemrxiv-2025-6lww1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Diastereomeric ratio affecting the spin transition behaviour of three Fe4L6 tetrahedral cages in solid and solution phases

, Authors: ARINDAM GUPTA, ANUBHAB PATRA, SANJIT KONAR
Version undefined posted 24 January 2025
Posted
Jan 24, 2025
10.26434/chemrxiv-2025-zztcc
 
Category: Materials Chemistry
,
Working Paper
, Title:

Sodium-Ion-Modified Zeolitic Imidazolate Framework Glasses

, Authors: Pascal Kolodzeiski, Benjamin M. Gallant, Lennard Richter, Mario Antonio T. Ongkiko, Carlo Franke, Aleksander Kostka, Wen-Long Xue, Chinmoy Das, Jan-Benedikt Weiß, Elena Kolodzeiski, Thomas Kress, Gregor Kieslich, Tong Li, Andrew J. Morris, Dominik Kubicki, Sebastian Henke
Version undefined posted 24 January 2025
Posted
Jan 24, 2025
10.26434/chemrxiv-2025-3m7vv
 
Category: Catalysis
,
Working Paper
, Title:

Hydrogenation of Mixed Ir-Ti Oxide, a Powerful Concept to Promote the Oxygen Evolution Reaction in Acidic Water Electrolysis

, Authors: Herbert Over, Wei Wang, Matej Zlatar, Yu Wang, Phillip Timmer, Alexander Spriewald-Luciano, Lorena Glatthaar, Serhiy Cherevko
Version undefined posted 24 January 2025
Posted
Jan 24, 2025
10.26434/chemrxiv-2025-0fp67
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Watching Pseudomonas mevalonii HMG-CoA Reductase in Action

, Authors: Himani Patel, Vatsal Purohit, Calvin Steussy, Timothy Schmidt, Paul Helquist, Cynthia Stauffacher, Olaf Wiest
Version undefined posted 24 January 2025
Posted
Jan 24, 2025
10.26434/chemrxiv-2025-zvmvn
 
Category: Energy
,
Working Paper
, Title:

Structure and Ionic Conductivity of Halide Solid Electrolytes based on NaAlCl4 and Na2ZnCl4

, Authors: Hao Guo, Michael Häfner, Helen Grüninger, Matteo Bianchini
Version undefined posted 24 January 2025
Posted
Jan 24, 2025
10.26434/chemrxiv-2025-01596
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

In silico exploration of metabolite-derived soft materials using a chemical reaction network: what is possible?

, Authors: Shruti Iyer, Nicholas Jackson
Version undefined posted 24 January 2025
Posted
Jan 24, 2025
10.26434/chemrxiv-2025-qfgsd
 
Category: Polymer Science
,
Working Paper
, Title:

Nanotetrapods Promote Polymer Flow Through Confinement Induced Packing Frustration

, Authors: Jotypriya Sarkar, Sachin M B Gautham, Fariyad Ali, Mithun Madhusudanan, Harshit Yadav, Anindya Datta, Tarak K Patra, Sivasurender Chandran, Mithun Chowdhury
Version undefined posted 24 January 2025
Posted
Jan 24, 2025
10.26434/chemrxiv-2025-8fv73
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Aptamer-Driven Nanovehicles for Targeted Therapy of HER2 Overexpressing Breast Cancer Cells

, Authors: Aditya Srivastava, Gaurav Sharma
Version undefined posted 24 January 2025
Posted
Jan 24, 2025
10.26434/chemrxiv-2025-d3wkp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Efficient Black-Box Prediction of Hydrogen-Bond-Acceptor Strength

, Authors: Corin Wagen
Version undefined posted 24 January 2025
Posted
Jan 24, 2025
10.26434/chemrxiv-2025-kv6d6
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

2H Quadrupolar Coupling Constant: A Spectroscopic Ruler for Transition Metal–Hydride Bond Distances in Molecular and Surface Sites

, Authors: Domenico Gioffrè, Christophe Copéret, Cäcilie Müller, Scott R. Docherty, Alexander Yakimov
Version undefined posted 24 January 2025
Posted
Jan 24, 2025
10.26434/chemrxiv-2025-6mvmv
 
Category: Physical Chemistry
,
Working Paper
, Title:

Hydration of a Polyaromatic Hydrocarbon in Anionic Perylene-Water Clusters

, Authors: Heinrich Salzmann, J. Mathias WEBER
Version undefined posted 24 January 2025
Posted
Jan 24, 2025
10.26434/chemrxiv-2025-qv284
 
Category: Catalysis
,
Working Paper
, Title:

Data-driven massive reaction networks reveal new pathways underlying catalytic CO2 hydrogenation

, Authors: Anand M. Verma, Shivam Chaturvedi, Swastik Paul, Srinibas Nandi, Rahul Sheshanarayana, Kotni Santhosh, G Valavarasu, Ambedkar Dukkipati, Chuandayani Gunawan Gwie, Pei Ying Moo, Chun Qi Joy Ng, Amol Amrute, Ananth Govind Rajan
Version undefined posted 24 January 2025
Posted
Jan 24, 2025
10.26434/chemrxiv-2025-pnh6l
 
Category: Materials Chemistry
,
Review
, Title:

Fluorescence Lifetime Imaging Microscopy: Advancing the Frontier of Material Science

, Authors: Fariyad Ali, Subhankar Kundu
Version undefined posted 24 January 2025
Posted
Jan 24, 2025
10.26434/chemrxiv-2025-46234
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Nature of Chemical Bonds in the Age of Artificial Intelligence: Revisiting Electronegativity of Organic Molecules

, Authors: Da Bean Han, Gyoung S. Na, Hyun Woo Kim
Version undefined posted 24 January 2025
Posted
Jan 24, 2025
10.26434/chemrxiv-2025-02krr-v2
 
Category: Catalysis
,
Working Paper
, Title:

Resolution of selectivity steps of CO reduction reaction on copper by quantum Monte Carlo

, Authors: Roman Fanta, Michal Bajdich
Version undefined posted 24 January 2025
Posted
Jan 24, 2025
10.26434/chemrxiv-2024-46fll-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Wiggle150: Benchmarking Density Functionals And Neural Network Potentials On Highly Strained Conformers

, Authors: Rebecca Brew, Ian Nelson, Meruyert Binayeva, Amlan Nayak, Wyatt Simmons, Joseph Gair, Corin Wagen
Version undefined posted 24 January 2025
Posted
Jan 24, 2025
10.26434/chemrxiv-2025-4mbsk-v2
 
Category: Chemical Education
,
Working Paper
, Title:

Artificial Intelligence Driven Prediction of Aqueous Solubility of Drug Molecules Using Molecular Descriptors and Optimized ANN Architectures

, Authors: Taddeo Simon, Adriel Doppico Hidalgo, Yulianna Velina, Subhojit Majumdar
Version undefined posted 24 January 2025
Posted
Jan 24, 2025
10.26434/chemrxiv-2025-1pnxw
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic hydroboration of ketones using Mn(CO)5Br and Mn2(CO)10

, Authors: Aleksandra Szymańska, Mateusz Nowicki, Subhabrata De, Barbara Krupa, Jakub Szyling, Jedrzej Walkowiak
Version undefined posted 24 January 2025
Posted
Jan 24, 2025
10.26434/chemrxiv-2025-tk4fc
 
Category: Materials Science
,
Working Paper
, Title:

Molecular Quantum Nanosensors Functioning in Living Cells

, Authors: Hitoshi Ishiwata, Jiarui Song, Yoko Shigeno, Koki Nishimura, Nobuhiro Yanai
Version undefined posted 24 January 2025
Posted
Jan 24, 2025
10.26434/chemrxiv-2025-k7db1
 
Category: Catalysis
,
Working Paper
, Title:

Boosting Ru Atomic Efficiency of LaFe0.97Ru0.03O3 via Knowledge-Driven Synthesis Design

, Authors: Herbert Over, Yu Wang, Paul Paciok, Lukas Pielsticker, Alexander Spriewald-Luciano, Lorena Glatthaar, Aijie Xu, Zimo He, Min Ding, Walid Hetaba, Jaime Gallego, Yanglong Guo, Bernd Smarsly
Version undefined posted 24 January 2025
Posted
Jan 24, 2025
10.26434/chemrxiv-2025-79ts7
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Evidence of a Three-State Mechanism in DNA Hairpins Folding

, Authors: Brendan Cullinane, Kunihiko Ishii, Simi Kaur, Tahei Tahara, Randall Goldsmith
Version undefined posted 24 January 2025
Posted
Jan 24, 2025
10.26434/chemrxiv-2025-4fg1t
 
Category: Chemical Education
,
Working Paper
, Title:

China's rise in the chemical space and the decline of US influence

, Authors: Marisol Bermúdez-Montaña, Angel Garcia-Chung, Peter F. Stadler, Jürgen Jost, Guillermo Restrepo
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-d2zc8
 
Category: Catalysis
,
Working Paper
, Title:

Enabling Stereoselective Fluoroalkyl-Sulfonylalkylation of Alkenes and Alkynes Via Photoredox Catalysis

, Authors: Supuni I. N. Hewa Inaththappulige, Ayush Acharya, A. Nipuna D. De Zoysa, Harshvardhan Singh, Ramesh Giri
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-677hc
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Polyoxometalate-Loaded Carboxymethyl Chitosan Nanoparticles with Anticancer Activity

, Authors: Jaclyn M. Parris, Giann Wiprächtiger, Reyhaneh Hooshmandabbasi, Caroline Maake, Greta R. Patzke
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-vcn88
 
Category: Materials Chemistry
,
Working Paper
, Title:

Simple surface treatment of conjugated polymers for enhanced cell adhesion using UV-Ozone

, Authors: Megan M. Westwood, Peter A. Gilhooly-Finn, Ryan P. Trueman, Aisha Mumtaz, Holly Gregory, Joshua P. A. Daoud, Avishek Dey, Robert Palgrave, Christopher A. R. Chapman, James B. Phillips, Bob C. Schroeder
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-jqql1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Defluorination Mechanisms and Real-Time Dynamics of Per- and Polyfluoroalkyl Substances on Electrified Surfaces

, Authors: Kamal Sharkas, Bryan Wong
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-1z9j7
 
Category: Catalysis
,
Working Paper
, Title:

Stereocontrol in Reductive Aminases through Steric Modification of Residues Around Substrate and Cofactor Binding Pockets

, Authors: Jake Gooderham, Beatrice-Maria Zabava, David Aleku, Julie Vignot, Zuoye Xie, Ruth Bradshaw Allen, Mario Prejanò, Godwin Aleku
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-65fz5
 
Category: Materials Science
,
Working Paper
, Title:

Is there a future for 43Ca nuclear magnetic resonance in cement science?

, Authors: Ziga Casar, Davide Tisi, Samuel J. Page, H. Chris Greenwell, Franco Zunino
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-wmsfc
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Tuning Quantum Yield to Maximize Nitric Oxide Release Under Red and NIR Light in Photoresponsive Ruthenium Salen Materials

, Authors: Fatima Naser Aldine, Dayana A. Muizzi, Irene F. Baraza, Joseph C. Furgal, Alexis D. Ostrowski
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-hgplj
 
Category: Organic Chemistry
,
Working Paper
, Title:

Microcrystal electron diffraction-guided discovery of fungal metabolites

, Authors: David A. Delgadillo, Lin Wu, Caroline Wang, Yalong Zhang, Kunal Jha, Jessica Burch, Lygia Silva de Moraes, Isabel Hernandez Rodriguez, Melody Tang, Gerald Bills, Benjamin Tu, Yi Tang, Hosea Nelson
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2024-wvqjd-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Quantification of arginine-rich cyclic cell-penetrating peptide-lipid conjugates using trifluoracetic acid-based UPLC-MS/MS analysis

, Authors: Cindy Bay, Philipp Uhl, Andreas D. Meid, Jürgen Burhenne, Walter E. Haefeli, Max Sauter
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2024-798dv-v3
 
Category: Catalysis
,
Working Paper
, Title:

Resolving the Coverage Dependence of Surface Reaction Kinetics with Machine Learning and Automated Quantum Chemistry Workflows

, Authors: Matthew S. Johnson, David H. Bross, Judit Zador
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2024-36w9w-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Techno-economic analysis and optimisation of grey and green methanol synthesis using flowsheet automation and surrogate modelling

, Authors: Anders Andreasen, Jasper van Baten
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2024-50852-v2
 
Category: Chemical Education
,
Working Paper
, Title:

Cultivating Success: Mentoring Experiences in the Honors Program (Chemistry) for Health Sciences at Community College

, Authors: Olena Novobranova
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-q68w5-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models

, Authors: Seongmin Kim, Joshua Schrier, Yousung Jung
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2024-ltncz-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of the spirotetracyclic core of the ginkgolides via a malonyl radical cascade

, Authors: Pol Hernández-Lladó, Kirsten Christensen, Jonathan Burton
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-2931g-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Methane enrichment from dilute sources: Performance limits and implications for methane removal and abatement

, Authors: Sai Gokul Subraveti, Rahul Anantharaman
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-q70cw-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Evans-Polanyi-like models for rapidly predicting barriers in xylopyranoses: Accelerating the development of kinetic models for hemicellulose pyrolysis

, Authors: Leandro Ayarde-Henríquez, Jacopo Lupi, Bernardo Ballotta, Stephen Dooley
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-wv370-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Atomic Layer Deposition of AlxTi1-xN via Co-evaporation of Metal Precursors

, Authors: Pamburayi Mpofu, Pentti Niiranen, Oscar Alm, Jonas Lauridsen, Tommy Larsson, Henrik Pedersen
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-0tns5-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Molecular orientation in amorphous calcium phosphate-pyrophosphate

, Authors: Chaobo Feng, Hua Zeng, Longxiang Yao, Feng Chen, Bing-Qiang Lu
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-xqvks-v2
 
Category: Catalysis
,
Working Paper
, Title:

Wavelength-Selective Reactivity of Iron(III) Halide Salts in Photocatalytic C–H Functionalization

, Authors: Cory Ludwig, Isiaka Owolabi, Logan Evans, Gabriel Smith, Alexander Ramos, James Shepherd, David Martin
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2024-nbcsr-v2
 
Category: Energy
,
Working Paper
, Title:

V2O5 as Potential Hole Transport Material for Tin-based Non-toxic Perovskite Solar Cells

, Authors: Rukon Uddin, Subrata Bhowmik
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-qxw48-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Deep Generative Model for the Inverse Design of Transition Metal Ligands and Complexes

, Authors: Magnus Strandgaard, Trond Linjordet, Hannes Kneiding, Arron Burnage, Ainara Nova, Jan Halborg Jensen, David Balcells
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2024-mzs7b-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Classification and Identification of Facet and Edge specific γ-Al2O3 Surface Sites from 1H/27Al NMR Cross-Signatures and DFT modelling

, Authors: Domenico Gioffrè, Christophe Copéret, Pierre Florian, Thomas Pigeon, Pascal Raybaud, Céline Chizallet
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2024-w4g5h-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Organophotoredox-Catalyzed Decarboxylative Carbon-Heteroatom Bond Formation: Access to Ampakine APIs and Quinazolinone Alkaloids

, Authors: Sameer R. Sonavane, Tushar B. Kale, Gaurang J. Bhatt, Santosh B. Mhaske
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2024-6lql3-v3
 
Category: Materials Science
,
Working Paper
, Title:

Autonomous Phase Mapping of Gold Nanoparticles Synthesis with Differentiable Models of Spectral Shape

, Authors: Kiran Vaddi, Huat Thart Chiang, Lilo D Pozzo
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-zktwx
 
Category: Materials Chemistry
,
Working Paper
, Title:

Body center tetragonal Pseudo-diamond C20: Crystal Chemistry and first principles Investigations

, Authors: Samir MATAR
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-8mt3k
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

On the Performance of the Bethe-Salpeter Equation for Electronic Excitations in First-Row Transition Metal Complexes

, Authors: Florian Bogdain, Oliver Kuehn
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-kbdl0
 
Category: Materials Science
,
Working Paper
, Title:

Electrical control of photon spin angular momentum in organic electroluminescent materials

, Authors: Francesco Furlan, Michal Šámal, Jiří Rybáček, Andrea Taddeucci, Marta di Girolamo, Davide Nodari, Giuliano Siligardi, Jessica Wade, Binghai Yan, Irena Stará, Nicola Gasparini, Matthew Fuchter
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-rbqh1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

On the Role and Reality of Digital Reference Materials

, Authors: Kapil Nichani, Frederik Fleissner, Bertrand Colson, Coralie Leonard, Steffen Uhlig
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-kl68b
 
Category: Materials Science
,
Working Paper
, Title:

Uni-axial densification of slurry-casted Li₆PS₅Cl tapes for solid-state pouch cells: The role of particle size distribution and densification pressure

, Authors: Meenal Agrawal, Quoc-Anh Tran, Michael Häusler, Johannes Hörmann, Mohsen Sadeqi-Moqadam, Ingeborg Sellæg Ellingsen, Mir Mehraj Ud Din, Per Erik Vullum, Roman Zettl, Timo Danner, Arnulf Latz, Volker Hennige, Roland Brunner, Daniel Rettenwander
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-2bvpq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Transferring Knowledge from MM to QM for a Graph Neural Network Based Implicit QM Solvent

, Authors: Paul Katzberger, Felix Pultar, Sereina Riniker
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-sx29m
 
Category: Chemical Education
,
Working Paper
, Title:

Chemical Research Odyssey: From High School Foundations to University Frontiers

, Authors: Thibaud Rossel
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-h00mw
 
Category: Materials Chemistry
,
Working Paper
, Title:

Structure, bonding and ionic mobility in Na-V-P-O glasses for energy storage applications through experiments, first-principles and machine learning-accelerated molecular dynamics

, Authors: Steve Dave Wansi Wendji, Remi Piotrowski, Antonio Familiari, Carlo Massobrio, Mauro Boero, Christine Tugène, Firas Shuaib, David Hamani, Pierre-Marie Geffroy, Philippe Thomas, Alfonso Pedone, Assil Bouzid, Olivier Masson, Gaelle Delaizir, Guido Ori
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-0hrw6
 
Category: Catalysis
,
Working Paper
, Title:

Tailoring High Entropy Borides for Hydrogenation: The Influence of Crystal Morphology and the Exploration of Catalytic Pathways

, Authors: Abraham Rosenberg, Daniel Lintz, Juncheng Li, Yiren Zhang, Joseph Doane, Miranda Bristol, Alma Kolakji, Ting Wang, Michael Yeung
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-018jg
 
Category: Energy
,
Working Paper
, Title:

Interplay Between Organic Solvent Geometry and Divalent Cation Dynamics in Divalent Metal Batteries

, Authors: Nazifa Jahan Pranti, Sharifa Faraezi, Tomonori Ohba, Argyrios V. Karatrantos, Md Sharif Khan
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-8fvf1
 
Category: Organic Chemistry
,
Working Paper
, Title:

High-throughput computational analysis of kinetic barriers to ring-closing depolymerization for aliphatic polycarbonates

, Authors: Brandi Ransom, Riccardo Bosio, Dmitry Zubarev, James Hedrick, Nathaniel Park
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-kw811
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Theoretical Analysis of Bivalent Binding Avidity and Kinetics: Implications for DNA-Encoded Libraries

, Authors: Richard, R. Edward, Eray Watts, Boris Belotserkovskii
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-k5fc7
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Gold(I)-Mediated Reactivity of Allenes with Mesoionic Nucleophiles: A Computational Study

, Authors: Eduardo Garcia-Padilla, Feliu Maseras
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-t9m19
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Photoactivatable Free Mycolic Acid Probe to Investigate Mycobacteria–Host Interactions

, Authors: Kingsley Agu, Nicholas Banahene, Carolina Santamaria, Christi Kim, Jessica Cabral, Kyle Biegas, Casey Papson, Andrew Kruskamp, M. Sloan Siegrist, Benjamin Swarts
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-ttl38
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Detection of Tetrachlorobutadiene Isomers Using Density Functional Theory Methods, A Comparative Study of Hartree-Fock and Density Functional Theory Analysis

, Authors: Kaniz Fatema
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-hrfl8
 
Category: Catalysis
,
Working Paper
, Title:

Tandem Cu/ZnO/ZrO2-SAPO-34 System for Dimethyl Ether (DME) Synthesis from CO2 and H2: Catalyst Optimization, Techno-Economic and Carbon-Footprint Analyses

, Authors: Jasan Mangalindan, Fatima Mahnaz, Jenna Vito, Navaporn Suphavilai, Manish Shetty
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-ts81d
 
Category: Physical Chemistry
,
Working Paper
, Title:

Low-frequency Raman Spectra of Amyloid Fibrils

, Authors: Madeline Harper, Amanda Dumi, Shiv Upadhyay, Riley J. Workman, Delaney Nelson, Uma Nudurupati, Yangguang Ou, David Punihaole
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-4wbvd
 
Category: Materials Chemistry
,
Working Paper
, Title:

Molecular Motors Activate Skeletal Muscle

, Authors: Yuchen Rui, Dallin Arnold, Jacob Beckham, Bowen Li, Guillaume Duret, Gautam Chaudhry, Jacob Robinson, James Tour
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-9v5t8
 
Category: Physical Chemistry
,
Working Paper
, Title:

Cation Hydrophobicity Effects on Protein Solvation in Aqueous Ionic Liquids

, Authors: Vinicius Piccoli, Leandro Martínez
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-bqd7j
 
Category: Catalysis
,
Working Paper
, Title:

Harnessing a Ketone-Accepting Pictet-Spenglerase for the Asymmetric Construction of 1,1-Disubstituted Tetrahydro-ß-Carboline Alkaloids

, Authors: Ruiying Jiang, Nour Wasfy, Takahiro Mori, Megan Hoang, Ikuro Abe, Hans Renata
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-fvct3
 
Category: Catalysis
,
Working Paper
, Title:

The Plug-Lock-Lid Mechanism as Prerequisite for Rapid in vitro Maturation of [FeFe]-Hydrogenases

, Authors: Jan Jaenecke, Konstantin Bikbaev, Julia Bronold, Shanika Yadav, Ulf Apfel, James Birrell, Ingrid Span, Nicolas Plumeré, Martin Winkler
Version undefined posted 27 January 2025
Posted
Jan 27, 2025
10.26434/chemrxiv-2025-x6j1c
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Tunable Conformational Fluctuations of DNA Nanocages

, Authors: Jonathon Ferrell, Yutong Shi, Yu Shi, Severin Schneebeli, Jianing Li
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2025-zx11g
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

PPh3/Isocyanide and N2/Isocyanide Exchange: Pathways to Isolable Alkali Metal Keteniminyl Anions

, Authors: Sunita Mondal, Yihao Zhang, Kai-Stephan Feichtner, Arpan Das, Lili Zhao, Gernot Frenking, Viktoria H. Gessner
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2025-mfpl5
 
Category: Materials Science
,
Working Paper
, Title:

Mechanistic insight into the light absorption and charge carrier separation in photoelectrochemical performance of oxygen-doped g-C3N4 and oxygen-vacancy-enriched Mn3O4 nanocomposites

, Authors: Elahe Zandy, Alborz Bakhtiari, Hamid Reza Madaah Hosseini
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2025-rg620
 
Category: Physical Chemistry
,
Working Paper
, Title:

Spontaneous formation of urea from carbon dioxide and ammonia in aqueous droplets

, Authors: Mercede Azizbaig Mohajer, Pallab Basuri, Andrei Evdokimov, Gregory David, Daniel Zindel, Evangelos Miliordos, Ruth Signorell
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2025-05lfn
 
Category: Materials Chemistry
,
Review
, Title:

Structural Order of Mg-Stabilized Amorphous Calcium Carbonate and Its Associated Phase Transformation

, Authors: Shu Li Li, Chieh Tsao, Sheng-Yu Yang, Jerry Chun Chung Chan
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2025-1np7n
 
Category: Materials Chemistry
,
Working Paper
, Title:

Fabricating Elastic Molecular Crystals with Enhanced Mechanical Durability through Molecular Engineering

, Authors: Hui-Yao Lin, Le Li, Jia-Wang Hou, Fei Tong, Da-Hui Qu
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2025-8l5cj
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Glycan Mixture Analysis by Kernel Component Composition for Matrix Factorization

, Authors: Pengyu Hong, Chaoshuang Xia, Yang Tang, Juan Wei, Cheng Lin
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2024-f1nsj-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Fluorescein Diacetate (FDA) Should Not Be Used to Study Human Carboxylesterase 2 (CES2) in Complex Biological Systems Without Validation

, Authors: Carolyn J. Karns, Anchal Singh, Makenzie R. Walk, Emmanuel Adusah, Alyssa M. Pearson, Michael W. Beck
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2025-4s8qr-v2
 
Category: Catalysis
,
Working Paper
, Title:

Bulky phosphine ligands promote palladium-catalyzed protodeboronation

, Authors: Cher Tian Ser, Han Hao, Sergio Pablo-García, Kjell Jorner, Shangyu Li, Robert Pollice, Alán Aspuru-Guzik
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2024-cw8cs-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Thiyl Chemistry: Cysteine-Catalyzed Maleate Isomerization via Aqueous Thiyl Radical Processes

, Authors: Satoru Kosaka, Kentaro Kurebayashi, Naoki Yamato, Hiroshi Tanaka, Naoki Haruta, Masanori Yamamoto
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2024-9c8sr-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Remote Silyl Groups Enhance Hydrolytic Stability and Photocleavage Efficiency in Carbamates for Protein Release

, Authors: Masahiko Yoshimura, Ryuto Sasayama, Takashi Kajiwara, Chihiro Mori, Yusuke Nakasone, Tomoko Inose
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2024-vrvwd-v2
 
Category: Energy
,
Working Paper
, Title:

Operando X-ray and Postmortem Investigations of High-voltage Electrochemical Degradation in Single-crystalline-LiNiO2–Graphite Cells

, Authors: Muhammad Ans, Gaurav C. Pandey, Innes McClelland, Naresh Gollapally, Harry Gillions, Beth J Johnston, Matthew J. W. Ogley, James A. Gott, Eleni Fiamegkou, Veronica Celorrio, Pardeep K. Thakur, Tien-Lin Lee, Serena A. Cussen, Ashok S. Menon, Louis F. J. Piper
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2025-rf5bp-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Benchmarking of Density Functional Theories for Combustion Reactions in Alkanes by Evaluating Thermodynamic Properties

, Authors: Kaniz Fatema
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2025-71105-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

aweSOM: a GNN-based Site-of-Metabolism Predictor with Aleatoric and Epistemic Uncertainty Estimation

, Authors: Roxane Axel Jacob, Oliver Wieder, Ya Chen, Angelica Mazzolari, Andreas Bergner, Klaus-Juergen Schleifer, Johannes Kirchmair
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2024-pzmqt-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Impact of geochemistry on wettability and electrical properties of kerogen and organic-rich mudrocks

, Authors: Archana Jagadisan
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2025-1p0xw
 
Category: Catalysis
,
Review
, Title:

Ionic Metal Poly(heptazine Imides) and Single-Atoms Interplay: Engineered Stability and Performance for Photocatalysis, PhotoElectroCatalysis and Organic Synthesis

, Authors: Gabriel A. A. Diab, Izadora F. Reis, Chong Wang, Diandra Barreto, Oleksandr Savateev, Ivo F. Teixeira, Pablo Jiménez Calvo
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2025-02r3v
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Nucleation rate and Gibbs free energy of nucleation of APIs in solution at different cooling rates

, Authors: Mayank Vashishtha, Vasanth Kumar Kannuchamy
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2025-cdf0h
 
Category: Organic Chemistry
,
Working Paper
, Title:

Nickel-Catalyzed [4 + 4] Cycloaddition of Diene-Vinylcyclobutanones

, Authors: Bing-Wen Li, Jicheng Duan, Jiguo Ma, Zhi-Xiang Yu
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2025-pvxgn
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Toward Accurate Quantum Mechanical Thermochemistry: (2) Optimal Methods for Enthalpy Calculations from Comprehensive Benchmarks of 284 Model Chemistries

, Authors: Haoyang Wu, Anna C. Doner, Hao-Wei Pang, William H. Green
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2025-t0dzp
 
Category: Energy
,
Working Paper
, Title:

OCNet: A Domain Knowledge-Enhanced General Moleculer Representation Framework for Optoelectronic and Charge-transport Materials

, Authors: Guojiang Zhao, Qi Ou, Zifeng Zhao, Shangqian Chen, Haitao Lin, Xiaohong Ji, Zhen Wang, Hongshuai Wang, Hengxing Cai, Lirong Wu, Shuqi Lu, FengTianCi Yang, Zhifeng Gao, Zheng Cheng
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2025-b6n4m
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Catalytic Glutathione Oxidation and Platinum(IV) Prodrug Activation via a Ruthenium-Flavin Catalyst

, Authors: Juan Sánchez-Camacho, Ana C. Carrasco, German E. Pieslinger, Álvaro Martínez, Ryszard Lobinski, Luisa Ronga, Luca Salassa
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2025-zlh66
 
Category: Catalysis
,
Working Paper
, Title:

Unraveling the Hidden Pathway of Catalyst‐Free Direct Photochemical Conversion of Sulfides to Sulfoxides: A Universal Pathway Under UVA Radiation

, Authors: Shivendra Singh, Supritam Datta, Souvik Manna, Biswarup Pathak, Tushar Kanti Mukherjee
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2025-q1q5x
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Assessing Structure and Dynamics of Iron Complexes Supported by Tris(amidate)amine Ligands

, Authors: Lucy Huffman, Anjana Seshadri, Christopher Hastings, William Brennessel, Ignacio Franco, Brandon Barnett
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2025-cs0r1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Levodopa Sensing with a Nanosensor Array and a Low-Cost Near Infrared Readout

, Authors: Jan Stegemann, Matthias Niklas Augustin, Julia Ackermann, Nour el Houda Fizzi, Krisztian Neutsch, Markus Gregor, Svenja Herbertz, Sebastian Kruss
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2025-9lf2t
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Li4P2Se6 - Structure and Properties

, Authors: Sven Neuberger, Neeshma Mathew, Sheyi Clement Adediwura, Hector Javier Cortes Sanchez, Jörn Schmedt auf der Günne
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2025-10rgz
 
Category: Materials Chemistry
,
Working Paper
, Title:

Two-dimensional conjugated metal-organic frameworks as electrocatalysts for boosting glycerol upgrading coupled with hydrogen production

, Authors: Yutong Luo, Michael Beerbaum, Stefan Röher, Sara Amanzadeh Salout, Volodymyr Bon, Yang Lu, Leonid Shupletsov, Ankita De, Xinliang Feng, Inez M. Weidinger, Thomas Kühne, Arafat Hossain Khan, Irena Senkovska, Stefan Kaskel
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2025-pfgdf
 
Category: Materials Chemistry
,
Working Paper
, Title:

Precision synthesis of a one-dimensional single chain polymorph of Sb2Te3 within single-walled carbon nanotubes

, Authors: Griffin Milligan, Sirisak Singsen, Sydney To, Toshihiro Aoki, Brian Zhi, Cameron Collins, Kaleolani Ogura, Elizabeth M. Y. Lee, Maxx Arguilla
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2025-ph8zb
 
Category: Organic Chemistry
,
Working Paper
, Title:

Palladium-catalyzed enantioselective and stereospecific assembly of axially chiral alkylidenecyclobutanes via N-tosylhydrazone-based carbene couplings

, Authors: Xiaoqin Ning, Tonglin Zhao, Yulei Zhu, Bo Liu, Xufei Yan, Ying Xia
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2025-n2x5j
 
Category: Organic Chemistry
,
Review
, Title:

Developments in Suzuki-Miyaura cross coupling reaction (SMR) towards green synthesis

, Authors: Subir Panja, Biprajit Paul, Ankita Mandal
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2025-mf5t7
 
Category: Analytical Chemistry
,
Working Paper
, Title:

High-Throughput Microdroplet-Based Synthesis using Automated Array-to-Array Transfer

, Authors: Kai-Hung Huang, Kitmin Chen, Nicolás M. Morato, Thomas C. Sams, Eric T. Dziekonski, R. Graham Cooks
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2025-19k8q
 
Category: Catalysis
,
Review
, Title:

Enzyme-membrane-reactors: recent trends and applications for the production of fine chemicals and pharmaceutical building-blocks

, Authors: Hippolyte Meersseman Arango, Tom Leyssens, Patricia Luis, Damien Debecker
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2025-6b2mp
 
Category: Organic Chemistry
,
Working Paper
, Title:

Developing red and NIR thermally activated delayed fluorescence emitters based on dibenzo[f,h]pyrido[2,3-b]quinoxaline acceptor

, Authors: Falak Naz, Changfeng Si, Suela Kellici, Tariq Sajjad, Eli Zysman-Colman
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2025-hn77r
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Photochemical Chain Scissions Enhance Polyethylene Glycol Biodegradability: From Probabilistic Modelling to Experimental Demonstration

, Authors: Kevin Kleemann, Madalina Jaggi, Stefano M. Bernasconi, Robert Alexander Schmitz, Glauco Battagliarin, Andreas Künkel, Carsten Simon, Kristopher McNeill, Michael Sander
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2025-t42q4
 
Category: Catalysis
,
Working Paper
, Title:

microPhotoGas reactor: High-throughput experimentation for photoinduced reactions under gas atmosphere

, Authors: Sylvain Foucquart, Taline Kerackian, Geraud Chacktas, Jean-Christophe Cintrat, Eugénie Romero
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2025-tln5l
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Theoretical Calculation of Paternó-Büchi reaction between methanal and (2,2-dimethyl-1,3-dioxan-5-ylidene)methanamine in twisted-boat conformation

, Authors: Ka Wa Fan
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2025-qw32n
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

To what extent can we extrapolate Proteochemometric models: A case study for the SLC6 transporter family

, Authors: Uday Abu Shehab, Gerhard F. Ecker
Version undefined posted 28 January 2025
Posted
Jan 28, 2025
10.26434/chemrxiv-2025-sbw2l-v2
 
Category: Catalysis
,
Working Paper
, Title:

Novel earth-abundant Cu and Fe-based chalcogenide cocatalysts for photocatalytic hydrogen evolution

, Authors: Judith Zander, Roland Marschall
Version undefined posted 29 January 2025
Posted
Jan 29, 2025
10.26434/chemrxiv-2025-vk3rl
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Conformal Prediction-based Machine Learning in Cheminformatics: Current Applications and New Challenges

, Authors: Mario Astigarraga, Andrés Sánchez-Ruiz, Gonzalo Colmenarejo
Version undefined posted 29 January 2025
Posted
Jan 29, 2025
10.26434/chemrxiv-2025-p36vt
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Quaternary biopesticides and disinfectants derived from quinine and amino acids – environmental prospects and risks

, Authors: Tomasz Rzemieniecki, Krzysztof Juś, Tomasz Klejdysz, Daniela Gwiazdowska
Version undefined posted 29 January 2025
Posted
Jan 29, 2025
10.26434/chemrxiv-2024-h5hbb-v2
 
Category: Catalysis
,
Working Paper
, Title:

Site-Selective and Late-Stage Deuteration of (Hetero)arenes with Supported Iridium Nanoparticles

, Authors: Chengbo Yao, Christophe Copéret
Version undefined posted 29 January 2025
Posted
Jan 29, 2025
10.26434/chemrxiv-2024-k6jnq-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Machine Learning for Enhanced Identification in RPLC/HRMS Non-Targeted Workflows

, Authors: Hiu Lok NGAN, Viktoriia Turkina, Denice van Herwerden, Hong Yan, Zongwei Cai, Saer Samanipour
Version undefined posted 29 January 2025
Posted
Jan 29, 2025
10.26434/chemrxiv-2024-mdl4q-v2
 
Category: Energy
,
Working Paper
, Title:

Comprehensive Analysis for Low-cost and Highly Efficient Perovskite Solar Cells Using SCAPS-1D with Inexpensive Hole Transport Material, Electron Transport Material and Back Contact Considering the Toxicity

, Authors: Rukon Uddin, Sayem Ul Alam, Subrata Bhowmik
Version undefined posted 29 January 2025
Posted
Jan 29, 2025
10.26434/chemrxiv-2025-9t733-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Expediting hit-to-lead progression in drug discovery through reaction prediction and multi-objective molecular optimization

, Authors: David F. Nippa, Kenneth Atz, Yannick Stenzhorn, Alex T. Müller, Andreas Tosstorff, Jörg Benz, Hayley Binch, Markus Bürkler, Achi Haider, Dominik Heer, Remo Hochstrasser, Christian Kramer, Michael Reutlinger, Petra Schneider, Thierry Shema, Andreas Topp, Alexander Walter, Matthias B. Wittwer, Jens Wolfard, Bernd Kuhn, Mario van der Stelt, Rainer E. Martin, Uwe Grether, Gisbert Schneider
Version undefined posted 29 January 2025
Posted
Jan 29, 2025
10.26434/chemrxiv-2025-0lxhw-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Genetically Engineered Peptides for the Biomimetic Mineralisation of Metal-Organic Frameworks

, Authors: Smaragda Lymperopoulou, Samuel Hoff, Anna Sola-Rabada, Monika Michaelis, Igor Efimov, Zayd Westcott, India Willimott, Mauro Chiacchia, Hendrik Heinz, Carole Perry, Darren Bradshaw
Version undefined posted 29 January 2025
Posted
Jan 29, 2025
10.26434/chemrxiv-2025-lmtvh-v2
 
Category: Catalysis
,
Working Paper
, Title:

Zirconium Fluoride-Supported High-Entropy Fluoride: A Catalyst for Enhanced Oxygen Evolution Reaction

, Authors: Christian Heinekamp, Arkendu Roy, Stephanos Karafiludis, Sourabh Kumar, Ana Guilherme Buzanich, Tomasz M. Stawski, Aistė Miliūtė, Marcus von der Au, Mike Ahrens, Thomas Braun, Franziska Emmerling
Version undefined posted 29 January 2025
Posted
Jan 29, 2025
10.26434/chemrxiv-2024-4f99b-v2
 
Category: Catalysis
,
Working Paper
, Title:

Probing Substrate Binding and Release Events in Iridium-Catalysed Hydrogen Isotope Exchange Reactions

, Authors: Daria Timofeeva, William Kerr, David Lindsay, David Nelson
Version undefined posted 29 January 2025
Posted
Jan 29, 2025
10.26434/chemrxiv-2025-rbcfg
 
Category: Polymer Science
,
Working Paper
, Title:

Flow of Power Law Fluids in Tubes of Elliptical Cross Sections

, Authors: Taha Sochi
Version undefined posted 29 January 2025
Posted
Jan 29, 2025
10.26434/chemrxiv-2025-tcmc4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery of Clonixeril as a Sub-Femtomolar Modulator of the Human STING Receptor

, Authors: Robert Sparks, William Lawless, Anna Kharitonova, Rainer Metcalf, Jamie Nunziata, Grace Binder, Sauradip Chaudhury, Christine Gambino, Michelle Wilde, Linette Harding, Jaret Crews, Mansi Gopu, Emilia Dalamangus, Sarah Lawless, Mark Eschenfelder, Robert Green, Elizabeth Nompleggi, Timothy Tran, Yan Yang, Donna Trask, Paul Thompson, Niketa Patel, Rekha Patel, Wesley Brooks, Guy Bradley, Mildred Acevedo-Duncan, Alan Mullen, James Leahy, Kenyon Daniel, Wayne Guida
Version undefined posted 29 January 2025
Posted
Jan 29, 2025
10.26434/chemrxiv-2024-bxr73-v3
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Overcoming DMTA Cycle Challenges: A Unified AI-Driven System for Efficient Drug Design

, Authors: Matthew Medcalf, Varsha Jain, Stefani Gamboa, Brian Atwood, Maoussi Lhuillier-Akakpo, Victoire Cachoux, Franck Levaillant, Jean-Christophe Meillon, Clémentine Pescheteau, Quentin Perron
Version undefined posted 29 January 2025
Posted
Jan 29, 2025
10.26434/chemrxiv-2024-0z7g6-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Influence of substitution pattern on the dynamics of internal conversion and intersystem crossing in thiopyridone isomers

, Authors: Douglas Garratt, Sambit K. Das, Kacie J. Nelson, Jessica Harich, Antonia Freibert, Camila Bacellar, Claudio Cirelli, Philip J. M. Johnson, Rebeca G. Castillo, Marija R. Zoric, Ru-Pan Wang, Hyeongtaek Lim, Amy A. Cordones, Nils Huse, Michael Odelius, Kelly Gaffney
Version undefined posted 29 January 2025
Posted
Jan 29, 2025
10.26434/chemrxiv-2025-29gd5
 
Category: Analytical Chemistry
,
Review
, Title:

Rivers at Risk: A Comprehensive Review of Human-Induced Pollution and Its Seasonal Variation.

, Authors: Mitasha Kaushik, Manish Sharma
Version undefined posted 29 January 2025
Posted
Jan 29, 2025
10.26434/chemrxiv-2025-g8wxz
 
Category: Materials Chemistry
,
Working Paper
, Title:

Continuous anisotropic growth of NIR-plasmonic CsxWO3-δ nanocrystals into rods and platelets

, Authors: Jisoo Oh, Joshua Davis, Sandrine Tusseau-Nenez, Mathis Plapp, Alexandre Baron, Thierry Gacoin, Jongwook Kim
Version undefined posted 29 January 2025
Posted
Jan 29, 2025
10.26434/chemrxiv-2025-wwmlm
 
Category: Catalysis
,
Working Paper
, Title:

Ligand Design Enables the Palladium-Catalyzed Intermolecular Carbochlorocarbonylation of Alkynes and Cyclopentenone Formation

, Authors: Elliott Denton, Hendrik Schmitt, Olivera Stepanovic, Patrick Müller, Alexander Müller, Daniel Svoboda, Bill Morandi
Version undefined posted 29 January 2025
Posted
Jan 29, 2025
10.26434/chemrxiv-2025-vpptw
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In vivo multiplexed analysis of aminopeptidase activities by hyperpolarized molecular probes for tumor diagnostic applications

, Authors: Hiroyuki Yatabe, Keita Saito, Ayumi Koike, Yoichi Takakusagi, Abdelazim Elhelaly, Fuminori Hyodo, Masayuki Matsuo, Wataru Mizukami, Maki Sugaya, Tsuyoshi Osawa, Murali Krishna, Kazutoshi Yamamoto, Yutaro Saito, Shinsuke Sando
Version undefined posted 29 January 2025
Posted
Jan 29, 2025
10.26434/chemrxiv-2025-wcbc3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Identification of metal-organic frameworks for near practical energy limit CO2 capture from wet flue gases: an integrated atomistic and process simulation screening of experimental MOFs

, Authors: Ohmin Kwan, Marco Gibaldi, Kasturi Nagesh Pai, Arvind Rajendran, Tom Woo
Version undefined posted 29 January 2025
Posted
Jan 29, 2025
10.26434/chemrxiv-2025-wncqj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exploring the Chemical Design Space of Metal-Organic Frameworks for Photocatalysis

, Authors: Beatriz Mouriño, Sauradeep Majumdar, Xin Jin, Fergus McIlwaine, Joren van Herck, Andres Ortega-Guerrero, Susana Garcia, Berend Smit
Version undefined posted 29 January 2025
Posted
Jan 29, 2025
10.26434/chemrxiv-2025-z7zjr
 
Category: Organic Chemistry
,
Working Paper
, Title:

Deconjugative Photoisomerization of Cyclic Enones

, Authors: Lukas Blank, Jungwon Kim, Constantin Daniliuc, Alissa Götzinger, Marc-André Müller, Jan Schütz, Bettina Wüstenberg, Ryan Gilmour
Version undefined posted 29 January 2025
Posted
Jan 29, 2025
10.26434/chemrxiv-2025-wf19q
 
Category: Organic Chemistry
,
Working Paper
, Title:

EvolvedComplexity as a Total Synthesis Assessment Metric: Strychnine as a Case Study of Scoring Functions

, Authors: Abbigayle Cuomo, John-Paul Webster, H. Ray Kelly, Sumon Sarkar, Yu Shee, Sanil Sreekumar, Haote Li, Frederic Buono, Victor Batista, Timothy Newhouse
Version undefined posted 29 January 2025
Posted
Jan 29, 2025
10.26434/chemrxiv-2025-qr0hk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Towards a Theoretical Understanding of Excitonic Properties of Pthalocyanine Thin Films. I. Low-Temperature Exciton Absorption Spectra

, Authors: Sanghita Sengupta, Zheng Pei, Chance Lander, Yu Zhang, Madalina Furis, Yihan Shao
Version undefined posted 29 January 2025
Posted
Jan 29, 2025
10.26434/chemrxiv-2025-xczd9
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Artificial Intelligence-Empowered Automated Double Emulsion Droplet Library Generation

, Authors: Seonghun Shin, Owen Land, Warren Seider, Jinkee Lee, Daeyeon Lee
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-n6x46
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Ligase-catalyzed transcription and reverse-transcription of XNA-containing nucleic acid polymers using T3 DNA ligase

, Authors: Natalie Khamissi, Christopher Korfmann, Areeba Chaudhry, Ryan Hili
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-wjgnx
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Scalable Hyperpolarized MRI Enabled by Ace-SABRE of [1-13C]Pyruvate

, Authors: Stephen McBride, Megan Pike, Erica Curran, Alexander Zavriyev, Bukola Adebesin, Luke Tucker, Jared Harzan, Ishani Senanayake, Mustapha Abdulmojeed, Franziska Theiss, Sheng Shen, Thomas Boele, Simon Duckett, Boyd Goodson, Matthew Rosen, Eduard Chekmenev, Hong Yuan, Carlos Dedesma, Terence Gade, Stephen Kadlecek, Thomas Theis, Patrick TomHon
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-s99f0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ultrafast Solvent Migration in an Iron Complex Revealed by Nonadiabatic Dynamics Simulations

, Authors: Severin Polonius, Leticia González, Sebastian Mai
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-r2h91
 
Category: Materials Science
,
Working Paper
, Title:

Nanoconfined-liquid-dependent water-responsive actuation of Bacillus subtilis cell walls

, Authors: Seungri Kim, Haozhen Wang, Darjan Podbevšek, Tong Wang, Xi Chen
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-g3rpr
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Uncovering spatially resolved 6PPDQ metabolism in rainbow trout fry with nano-DESI mass spectrometry imaging

, Authors: Nicholas Woytowich, Catherine Roberts, Phillip Ankley, Markus Brinkmann, Erik Krogh, Kyle Duncan
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-k01bd
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Photochemical epoxidation for the mass spectrometric elucidation of lipid structures

, Authors: Jing Yu, Belal Alshaar, Sven Heiles
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-631fd
 
Category: Materials Chemistry
,
Working Paper
, Title:

Machine Learning-Driven Optimization of Output Force in Photo-Actuated Organic Crystals

, Authors: Kazuki Ishizaki, Toru Asahi, Takuya Taniguchi
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-9kfw7
 
Category: Polymer Science
,
Working Paper
, Title:

Catalyst-Free Polyhydroxyurethane Covalent Adaptable Network Exhibiting Full Cross-Link Density Recovery after Reprocessing: Facilitation by Synthesis with Sterically Hindered Secondary Amines

, Authors: Yen-Wen Huang, John Torkelson
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-77gn3
 
Category: Energy
,
Working Paper
, Title:

Microstructure-Dependent Sodium Storage Mechanisms in Hard Carbon Anodes

, Authors: Luis Kitsu Iglesias, Samuel Marks, Nikhil Rampal, Emma Antonio, Rafael Ferreira de Menezes, Liang Zhang, Daniel Olds, Stephen Weitzner, Kayla Sprenger, Liwen Wan, Michael Toney
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-btg3j
 
Category: Catalysis
,
Working Paper
, Title:

Chiral Phosphite Mediated Photoredox Catalyzed Aerobic Oxidative DYKAT for C−N Atropoisomers

, Authors: Pradip Maity, Pinku Saikia, M Aarthika, Ayantika Bhattacharjya, Priyam Bajpai, Susmita Maity, Asish Bera, Arindam Saha, Rajesh Gonnade, Kumar Vanka
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-1l3kn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Uncovering the Individual Hydrogen Bond Strengths and Cooperativity in Pure (H2S)n and Mixed (H2O)m(H2S)n (m + n = 2 to 8) Clusters

, Authors: Deepak Patkar
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-gwdd6
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

The Chemistry and Biology of the Tetrodotoxin Natural Product Family

, Authors: Benedikt Nißl, Marcel Mülbaier, Francesca Grisoni, Dirk Trauner, Marcel Bermúdez, Clemens Dialer, David Konrad
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-vt7tq
 
Category: Catalysis
,
Working Paper
, Title:

Electron-rich Bis(imino)acenaphthene ligands enable bench-stability on zero-valent Nickel

, Authors: Miguel Angel Chacon Teran, Kotono Babaguchi, Michael Findlater
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-xw3wb
 
Category: Nanoscience
,
Working Paper
, Title:

Magnetic Field-Induced Drug Delivery from ZIF-8 Metal-Organic Frameworks-Based Nanocomposites through Magnetic Nanoparticles Heating or Motion

, Authors: Ahmed Abdelhamid, Aitor Alvarez, Loubna Laib, Pascal Clerc, Manuel Ceballos, Justine Journaux, Anil Misra, Mohammad S Alavijeh, Géraldine Ballon, Corinne Bousquet, Beatriz Pelaz, Pablo del Pino, Julian Carrey, Véronique Gigoux
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-ll55t
 
Category: Polymer Science
,
Working Paper
, Title:

Polypropylene covalent adaptable networks with full cross-link density recovery after reprocessing: Development by free-radical reactive processing with resonance-stabilized, aromatic disulfide cross-linkers

, Authors: Yen-Wen Huang, Mathew Suazo, Stephanie Barbon, Hayley Brown, Evelyn Auyeung, Colin Li Pi Shan, John Torkelson
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-wtwml
 
Category: Materials Chemistry
,
Working Paper
, Title:

Tailoring Peptide Coacervates for Advanced Biotechnological Applications: Enhancing Control, Encapsulation, and Antioxidant Properties

, Authors: Daniel Boas, Meital Reches
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-h3vxn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Uracil-BX: A New Class of Cyclic Hypervalent Iodine Reagents for Unraveling Approach Towards Umpolung Functionalization and VEGF G-Quadruplex DNA Identification

, Authors: Sukanya Das, Sagar Bag, Md Abbasuddin Sk, Priyankar Majumdar, Uttam Kumar Das, Sudipta Bhowmik, Raj Kumar Nandi
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-tn425
 
Category: Organic Chemistry
,
Working Paper
, Title:

Bending Diamondoids: Strained [3]Cyclo(4,9-diphenyldiamantylene)

, Authors: Clara Douglas, Niklas Grabicki, Nils Trapp, Lukas Husarich, Josefine Sprachmann, Oliver Dumele
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-g2q4q
 
Category: Catalysis
,
Working Paper
, Title:

Spin-forbidden excitation of [Ru(bpy)3]2+ enables red light driven photocatalysis

, Authors: Géraud Chacktas, Taline Kerackian, Björn Pfund, Maud Villeneuve, Didier Durand, Nicolas Fabre, Celine Fiorini-Debuisschert, Oliver S. Wenger, Eugénie Romero
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2024-mvk0z-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

The Role of Phosphorous in the Solid Electrolyte Interphase of Argyrodite Solid Electrolytes

, Authors: Matthew Burton, Ben Jagger, Yi Liang, Joshua S. Gibson, Jack Aspinall, Jack E. N. Swallow, Robert S. Weatherup, Mauro Pasta
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2024-1727n-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Linking transition metal molybdate formation to polyoxometalate and chloride complex speciation: An in situ X-ray total scattering study

, Authors: Laura S. Junkers, Susanne L. Skjærvø, Olivia Aalling-Frederiksen, Caroline Tynell Hansen, Mikkel Juelsholt, Niels Lefeld, Rebecca Pittkowski, Nicolas P. L. Magnard, Andrea Kirsch, Kirsten Marie Ørnsbjerg Jensen
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-tjp5z
 
Category: Catalysis
,
Working Paper
, Title:

Parametrization of κ2-N,O-Oxazoline Preligands for Enantioselective Cobaltaelectro-catalyzed C−H Activations

, Authors: Suman Dana, Neeraj Kumar Pandit, Philipp Boos, Tristan von Münchow, Sven Erik Peters, Sven Trienes, Laura Haberstock, Regine Herbst-Irmer, Dietmar Stalke, Lutz Ackermann
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-8zr6h
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Evaluating molecular similarity measures: Do similarity measures reflect electronic structure properties?

, Authors: Rebekah Duke, Chih-Hsuan Yang, Baskar Ganapathysubramanian, Chad Risko
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-9zrh0
 
Category: Materials Science
,
Working Paper
, Title:

Vapor Phase Installation of CpCo(CO)2 in MOF-808

, Authors: Thabiso Kunene, Juan Pablo Vizuet, Matthew Klenk, Peter Zapol, Ksenija Glusac, Alex Martinson
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-q762k
 
Category: Materials Chemistry
,
Working Paper
, Title:

Hybrid Amorphous Titanium Dioxide/Amphiphilic Graft Copolymer Nano-Sonosensitizers

, Authors: Libat Weiss, Ivan Zlotver, Diana Solovyov, Alejandro Sosnik
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-l0vj8
 
Category: Nanoscience
,
Working Paper
, Title:

Single-molecule junctions formed using different electrode metals under an inert atmosphere

, Authors: Thomas Czyszczon-Burton, Sawyer Lazar, Zelin Miao, Michael Inkpen
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-8dzjk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An overview of developments in the MRCC program system

, Authors: Dávid Mester, Peter R. Nagy, József Csóka, László Gyevi-Nagy, P. Bernát Szabó, Réka A. Horváth, Klára Petrov, Bence Hégely, Bence Ladóczki, Gyula Samu, Balázs D. Lőrincz, Mihály Kállay
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-bdhwf
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Exploring the Synergy of B, Ce, Ag Dopants in Ternary doped Titanium Dioxide Multifunctional Photocatalysts for Antibiotic Ampicillin Degradation and Degradation Under Solar Light

, Authors: Yash Mishra, Hari Mahalingam
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-9b1c5
 
Category: Physical Chemistry
,
Working Paper
, Title:

Rapid photoluminescence “turn-on” sensing of tertiary amines and opioids via dual-emissive ground and excited charge-transfer states

, Authors: Aoyuan Cheng, Xuewen Gu, Chengze Yang, Mei Liu, Baicheng Zhang, Hongping Liu, Xiaoyu Chen, Airong Feng, Jun Jiang, Yi Luo, Pieter E. S. Smith, Wenhuan Huang, Guoqing Zhang
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-vjjxw
 
Category: Organic Chemistry
,
Working Paper
, Title:

Motor or Switch? Theory Shows the Way to Obtain Elusive, Granu-lar Information about Kinetic Asymmetry Driven Systems

, Authors: Priyam Bajpai, Shrivatsa Thulasiram, Kumar Vanka
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2024-706kv-v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Luminescent Alkylaluminium Anthranilates Reaching Unity Quantum Yield in the Condensed Phase

, Authors: Vadim Szejko, Iwona Justyniak, Maria Jędrzejewska, Grzegorz Jędrzejczyk, Thea-Luise Precht, Adam Kubas, Andrew E. H. Wheatley, Janusz Lewiński
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-jwhpl-v2
 
Category: Catalysis
,
Working Paper
, Title:

Multiple Atropo Selectivity by κ2-N,O-Oxazoline Urea Ligands in Cobaltaelectro-Catalyzed C–H Activations: Decoding Selectivity with Data Science Integration

, Authors: Philipp Boos, Neeraj Kumar Pandit, Suman Dana, Tristan von Münchow, Airu Hashidoko, Laura Haberstock, Regine Herbst-Irmer, Dietmar Stalke, Lutz Ackermann
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-7h5k4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Approaching Hypothetical RbTl in Experiment and Theory – X-Ray Structure Determination of Cs1-xRbxTl (x=0.18, 0.42) and a Solid Solution K1-xRbxTl (x≤0.69)

, Authors: Vanessa F. Schwinghammer, Saleem A. Khan, Susanne M. Tiefenthaler, Tomáš Kovářík, Jan Minar, Stefanie Gärtner
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-cwkdk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Identifying organic co-solvents via machine learning solubility predictions in organic solvents and water

, Authors: Maurycy Krzyzanowski, Sirazam Munira Aishee, Nirala Singh, Bryan R. Goldsmith
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-xlt1q
 
Category: Analytical Chemistry
,
Working Paper
, Title:

3D-printed biocompatible hollow microneedle-based electrochemical sensor for wireless glucose monitoring

, Authors: Chuchu Chen, Yonghao Fu, Yun Liu, Yuehe Lin, Dan Du, Kaiyan Qiu
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-gv8xt
 
Category: Catalysis
,
Working Paper
, Title:

Covalent Bonding of Molecular Catalysts to Metal Oxide Supports via Transesterification Leads to High Loading and Tunable Hybrid Nickel Catalysts

, Authors: Joseph J. Kuchta III, Sarah M. Moody, Alexia M. Bradbury, D. M. S. C. Dissanayake, Santosh K. Balijepalli, John R. Regalbuto, Aaron K. Vannucci
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-2l3d9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Characterizing the conformational ensemble of PROTAC degraders in solutions via atomistic simulations

, Authors: Shikshya Bhusal, Omar Valsson
Version undefined posted 30 January 2025
Posted
Jan 30, 2025
10.26434/chemrxiv-2025-bxf47
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Solid Phase Synthesis of Casimersen and Its 3ʹ-end Modification for Therapeutic Benefits

, Authors: SURAJIT SINHA, Arnab Das, Subhamoy Pratihar, Swrajit Nath Sharma, Jayanta Kundu
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-mf99n
 
Category: Materials Science
,
Working Paper
, Title:

On-the-fly synthesis of freestanding spin-crossover architectures with tunable magnetic properties

, Authors: Anh Tuan Ngo, David Aguilà, João Pedro Vale, Semih Sevim, Michele Mattera, Ramón Pons, Guillem Aromí, Bumjin Jang, Salvador Pané, Tiago Sotto Mayor, Mario Palacios-Corella, Josep Puigmartí-Luis
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-h92dd
 
Category: Materials Science
,
Working Paper
, Title:

Differentiation Between Bulk and Interfacial Properties: Analysis of Time-Dependent Carrier Injection in Perovskite Solar Cells

, Authors: Naoyuki Nishimura, Ranjan Kumar Behera, Daisuke Kubota, Hiroyuki Kanda, Kohei Yamamoto, Hiroyuki Yaguchi, Takurou N. Murakami, Hiroyuki Matsuzaki
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-652kn
 
Category: Agriculture and Food Chemistry
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Working Paper
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Rotated Fourier transform (RFT) enables the quantification of anisotropic structure in high-moisture plant-protein extrudates

, Authors: Martijn I. Gobes, Sam A. Kuijpers, Camilla Terenzi, Ruud van der Sman, John P.M. Duynhoven, Johannes Hohlbein
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-g0rcx
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Orbital Optimization with Spin-unrestricted and Projected Geminals Reference

, Authors: Agnes Szabados, Zsuzsanna É. Mihálka, Péter Surján
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-zt7ks
 
Category: Physical Chemistry
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Working Paper
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On the Thermodynamics of Water Displacement from Binding Sites and its Contributions to Supramolecular and Biomolecular Affinity

, Authors: Jeffry Setiadi, Frank Biedermann, Werner Nau, Michael K. Gilson
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-02wrf
 
Category: Inorganic Chemistry
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Review
, Title:

Mononuclear Palladium(I) and Palladium(III) Coordination Compounds

, Authors: Siddhartha Banerjee, Sagnik Chakrabarti, Bailey Bouley, Amy Wahlmeier, Liviu Mirica
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-0rktw
 
Category: Earth, Space, and Environmental Chemistry
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Working Paper
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Incubation Experiments, Observations and Modeling Highlight the Key Role of Dimethylmercury on Seawater Methylmercury Distributions

, Authors: Alina Kleindienst, Emmanuel Tessier, Johannes Bieser, Natalia Torres-Rodríguez, Océane Asensio, Aurélie Dufour, Claire Gassie, Lars-Eric Heimbürger-Boavida, Rémy Guyoneaud, David Amouroux
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-7ps10
 
Category: Catalysis
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Working Paper
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Strong impacts of inter-π-chain charge transfer accelerating CO2 reduction photocatalysis of carbazole–diimine-based linear conjugated polymer/Ru complex hybrids

, Authors: Akinobu Nakada, Shunsuke Asai, Chen Zhang, Kotaro Ishihara, Hajime Suzuki, Osamu Tomita, Akinori Saeki, Ryu Abe
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-qwj95
 
Category: Inorganic Chemistry
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Working Paper
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Experimental evaluation of the hydricity of hydrosilanes

, Authors: Laurent Sévery, Emmanuel Nicolas, Alexis Mifleur, Thibault Cantat
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-rmksd
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Nature-Inspired C-terminus Modification of Oligo-prolines to Stabilize PPII Helix

, Authors: Paramesh Das, Amar Ghosh, Kalpita Baruah, Debashree Borah, Bani Sarma
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-8dbck
 
Category: Biological and Medicinal Chemistry
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Working Paper
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In Silico Analysis of 6-Gingerol for Antifungal Efficacy Against Candida albicans

, Authors: TANZIM AHMED
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-187x2-v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Design, Synthesis and Preclinical Evaluation of a brain-permeable PET Tracer for P2Y12R Imaging in the Brain

, Authors: Emanuel Joseph, Lea H. Kunze, Rebecca Schaefer, Giovanna Palumbo, Benjamin Kugelmann, Stephan Wagner, Sven Lammich, Regina Feederle, Michael Willem, Rudolf A. Werner, Matthias Brendel, Simon Lindner
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-5461s-v2
 
Category: Earth, Space, and Environmental Chemistry
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Working Paper
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A Silicon Nanomembrane Analysis Pipeline (SNAP) for Multimodal Analysis of Microplastics in Drinking Water

, Authors: Teagan Horan, Samantha Romanick, Gregory Madejski, Ahmet Gurcan, James McGrath, James Roussie, Kathryn Neville
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-0277f-v2
 
Category: Materials Chemistry
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Working Paper
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Switching Off Cooperative CO2 Adsorption in Fluorinated CeIV-based Metal-Organic Frameworks by Linker Engineering

, Authors: Francesca Nerli, Virginia Guiotto, Francesca Nardelli, Andrea Giovanelli, Linda Bizzarro, Federico Zizzi, Marco Geppi, Lucia Calucci, Valentina Crocellà, Marco Lessi, Marco Taddei
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2024-00bk3-v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Molecular Simulations with a Pretrained Neural Network and Universal Pairwise Force Fields

, Authors: Adil Kabylda, J. Thorben Frank, Sergio Suarez Dou, Almaz Khabibrakhmanov, Leonardo Medrano Sandonas, Oliver T. Unke, Stefan Chmiela, Klaus-Robert Müller, Alexandre Tkatchenko
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2024-bdfr0-v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Knowledge-informed molecular design for zeolite synthesis using ChatGPT towards human-machine collaboration

, Authors: Shusuke Ito, Koki Muraoka, Akira Nakayama
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2024-wqxl7-v6
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Pyridinophane Ligands: An Attractive Chelator Platform for Mn-Based Imaging Agents

, Authors: Tarek El Sayed, Karna Terpstra, Jennifer Whetter, Kerui Xu, Lingyang Zhu, Sagnik Chakrabarti, Axia Marlin, Andrew Wessel, Shreyan Majumdar, Bradley Sutton, Eszter Boros, Liviu Mirica
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-snpm4
 
Category: Analytical Chemistry
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Working Paper
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Scalable manufacturing of radiation-tolerant potentiometric electrodes: A systematic transition from laboratory to semi-automated fabrication

, Authors: Bingyuan Zhao, Aiganym Yermembetova, Benson Tsai, Jialong Huang, Alexander Wei
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-zrrlc
 
Category: Energy
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Working Paper
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Physical Parameters Optimization for Cost Minimization of Perovskite Solar Cell with Inexpensive HTM, ETM and Back Contact Material

, Authors: Rukon Uddin, Subarata Bhowmik
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-hp665
 
Category: Biological and Medicinal Chemistry
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Review
, Title:

CRISPR in therapeutics and diagnostics: Perspectives from landscape analysis

, Authors: Kavita Iyer, Rumiana Tenchov, Leilani Lotti Diaz, Preeti Jain, Trupti Thite, Yi Deng, Qiongqiong Zhou
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-0qk09
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Data-Driven Kinetic Reaction Networks for Separation Chemistry

, Authors: Jiyoung Lee, Logan Augustine, Graeme Henkelman, Ping Yang, Danny Perez
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-g7gp3
 
Category: Physical Chemistry
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Working Paper
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Xylopyranose ring‐opening by single and double proton transfers under pyrolysis conditions

, Authors: Jacopo Lupi, Bernardo Ballotta, Leandro Ayarde-Henríquez, Stephen Dooley
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-gwx6v
 
Category: Materials Chemistry
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Working Paper
, Title:

Evidence Of Heteroepitaxy and Solid Solutions in lattice matched ternary COF Systems

, Authors: Alena Winter, Juliane Lange, Farzad Hamdi, Panagiotis Kastritis, Frederik Haase
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-76z5m
 
Category: Inorganic Chemistry
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Working Paper
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Above the energy gap law: Heavy chalcogenide substitution in NIR II-emissive diradicaloid qubits

, Authors: Lauren McNamara, Aimei Zhou, Sophie Anferov, Matthew Krzyaniak, Michael Wasielewski, Lei Sun, Jan-Niklas Boyn, Richard Schaller, John Anderson
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-9xk7r
 
Category: Analytical Chemistry
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Working Paper
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Importance of self-absorption correction for HERFD-XAS of concentrated samples

, Authors: Ben Huntsman, Linda Vogt, Clinton Kidman, Julien Cotelesage, Dimosthenis Sokaras, Thomas Kroll, Ingrid Pickering, Graham George
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-w64t8
 
Category: Materials Chemistry
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Working Paper
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Efficient Analysis of Small-Angle Scattering Curves for Large Biomolecular Assemblies Using Monte Carlo Methods

, Authors: Huat Thart Chiang, Zhiyin Zhang, Kiran Vaddi, Akif Tezcan, Lilo Pozzo
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-68833
 
Category: Physical Chemistry
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Working Paper
, Title:

Predator-prey behavior of droplets propelling through self-generated channels in crystalline surfactant layers.

, Authors: Priyanshu Singh, Peter A. Korevaar
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-hmhvn
 
Category: Materials Science
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Working Paper
, Title:

Trends in the electronic and geometric structures of doped two-dimensional quasi-hexagonal C60

, Authors: Alexander E. Barnes, Stephanie Lambie, Nicola Gaston
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-6zm79
 
Category: Biological and Medicinal Chemistry
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Working Paper
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5'-Guanidino Xylofuranosyl Nucleosides as Novel Types of 5'-Functionalized Nucleosides with Therapeutic Potential

, Authors: Nuno Manuel Xavier, Jennifer Szilagyi, Tânia Moreira, Rafael Santana Nunes, Joana Silva, Celso Celso Alves, Alice I. Martins, Rebeca Alvariño, Niels V. Heise, René Csuk
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-5tk44
 
Category: Organic Chemistry
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Working Paper
, Title:

Collective Intelligence of Specialized Language Models Guides Realization of de novo Chemical Synthesis

, Authors: Haote Li, Sumon Sarkar, Wenxin Lu, Patrick Loftus, Tianyin Qiu, Yu Shee, Abbigayle Cuomo, John-Paul Webster, H. Ray Kelly, Vidhyadhar Manee, Sanil Sreekumar, Frederic Buono, Robert Crabtree, Timothy Newhouse, Victor Batista
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-dc28b
 
Category: Nanoscience
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Working Paper
, Title:

A spline-based method to obtain spatially dependent viscosity in confined flows

, Authors: Bruce Palmer, Pauline Simonnin, Jaehun Chun
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-qzmx9
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Energetics of Covalent Bonding from Wave Function Tiles

, Authors: Yu Liu, Terry Frankcombe, Timothy Schmidt
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-l49g4
 
Category: Materials Science
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Working Paper
, Title:

Suppression of Halide Ions Crossover in Zn-halide Batteries by 2D MXene Membranes

, Authors: Atanu Roy, Arup Chakraborty, Geetha Valurouthu, Yuan Zhang, Gil Bergman, Netanel Shpigel, M Saiful Islam, Daniel Mandler, Yury Gogotsi
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-km8pw
 
Category: Catalysis
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Working Paper
, Title:

Carbon Dioxide Hydrogenation to Formate Catalyzed by Highly Active Ru-tris(pyrazolyl)methane Complexes

, Authors: Sylwia Kostera, Alberto Gobbo, Massimo Guelfi, Stefano Zacchini, Gabriele Manca, Fabio Marchetti, Luca Gonsalvi
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-z7tnx
 
Category: Chemical Engineering and Industrial Chemistry
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Working Paper
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Parallel and flow photoredox chemistry enabled by advanced temperature-controlled photoreactors

, Authors: Oleg Borodin, Matthias Schmid
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-t6pdx
 
Category: Nanoscience
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Working Paper
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Visual monitoring of biomolecular self-assembly dynamics and imaging of protein aggregates by distinct emission of a unique hydrophobic carbon dot

, Authors: Debanjan Bagchi, Avijit Maity, Khushwant Saini, Huma Tabassum, Priyanka Nath, Sachin Vishwakarma, Anjan Chakraborty
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-v5z81
 
Category: Earth, Space, and Environmental Chemistry
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Working Paper
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Deep Learning-based Image Caption Generator for Real-time Monitoring and Predictive Control of Concentration of Polluting gases

, Authors: Yash Mishra, Kedarnath Senapati
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-45zp2
 
Category: Chemical Engineering and Industrial Chemistry
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Working Paper
, Title:

Photocatalytic Degradation of Ampicillin Under Sunlight Using a Boron Cerium and Silver Ternary Doped Titanium Dioxide Catalyst Synthesized via the EDTA-Citrate Method

, Authors: Yash Mishra, Hari Mahalingam
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-kc0ns
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Novel pseudomomentum-translational sum rule for the molecular Berry curvature

, Authors: Dominik Steinmetz, Ansgar Pausch
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-d6hq6
 
Category: Catalysis
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Working Paper
, Title:

Catalytically Competent Nickel(I)-Isocyanide Compounds

, Authors: Sagnik Chakrabarti, Ju Byeong Chae, Katy Knecht, Nicholas Cedron, Liviu Mirica
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-nn2x2
 
Category: Organic Chemistry
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Working Paper
, Title:

Investigation of Arenes and Heteroarenes Nitration supported by High-Throughput Experimentation and Machine Learning

, Authors: Taline Kerackian, Clément Wespiser, Matthieu Daniel, Eric Pasquinet, Eugénie Romero
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-5t1h2-v2
 
Category: Analytical Chemistry
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Working Paper
, Title:

High-Throughput Solid Phase Extraction for Targeted and Non-Targeted Exposomics

, Authors: Yunyun Gu, Max Lennart Feuerstein, Benedikt Warth
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2024-2gsrn-v3
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

ART-SM: Boosting Fragment-based Backmapping by Machine Learning

, Authors: Christian Pfaendner, Viktoria Korn, Pritom Gogoi, Benjamin Unger, Kristyna Pluhackova
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2024-mcv45-v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Bayesian Illumination: Inference and Quality-Diversity Accelerate Generative Molecular Models

, Authors: Jonas Verhellen
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2024-tqf0x-v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The Mechanism of Acetyl-CoA Synthase Through the Lens of a Nickel Model System

, Authors: Shounak Nath, Leonel Griego, Liviu Mirica
Version undefined posted 31 January 2025
Posted
Jan 31, 2025
10.26434/chemrxiv-2025-4zxqp
 
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