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2025
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Category: Organic Chemistry
,
Working Paper
, Title:

Photo-DAC: Ambient temperature direct air capture light-driven by a photobase

, Authors: Jeffrey Einkauf, Diāna Stamberga, Nabarupa Bhattacharjee, Ying-Zhong Ma, Bryantsev Vyacheslav, Radu Custelcean
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-w461z
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Implementation of quantum-classical mapping approaches for nonadiabatic molecular dynamics in the PySurf package

, Authors: David Picconi, Maximilian F. S. J. Menger, Elisa Palacino-González, Edison X. Salazar, Shirin Faraji
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-zzs7t
 
Category: Energy
,
Working Paper
, Title:

Molecular Engineering-Regulated Donor-Acceptor 1D Covalent Organic Framework with Bipolar Redox-Active Centers for High-Performance Organic Li-ion Battery Cathodes

, Authors: Changyu Weng, Hongmei Yuan, Lungang Chen, Xinghua Zhang, Qi Zhang, Longlong Ma, Jianguo Liu
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-h6vrc
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure-based identification of the first non-covalent thioredoxin reductase inhibitor with proven ADMET suitability

, Authors: Lamanna Giuseppe, Augello Giuseppa, Luisa Ronga, Tesauro Diego, Silvestri Ilaria, Azzolina Antonina, Melchiorre Cervello, Giuseppe Felice Mangiatordi, Saviano Michele
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-xfc4d
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In-situ Dynamic Imaging of Magnetosome Biomineralization in A Living Bacterium

, Authors: Jiandong Feng, Qin Juan, Yibo Yang, Zengrong Zhou, Pinlong Zhao, Shiyang Lyu, Wenjing Duan, Hongzhen Bai, Jinhua Li
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-pdgks
 
Category: Materials Chemistry
,
Working Paper
, Title:

Investigating the beneficial effects of a WO3 seed layer on the mechanical and photoelectrochemical stability of WO3 | BiVO4 | NiFeOOH photoanodes under operational conditions

, Authors: George Creasey, Andreas Kafizas, Anna Hankin
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-bz3nw
 
Category: Catalysis
,
Working Paper
, Title:

Strain-Release-/Aromaticity-Driven Radical Generation and SO2-Capture Enables Acrylamides Bisfunctionalization via Photoredox Catalysis: Synthesis of S(VI) Functionalized Oxindoles

, Authors: Abhaykumar Vishwakarma, Tonish Kumar Sahu, Shanti Gopal Patra, Chhanda Paul, Tabrez Khan
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-npk7d
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Closed-Form Solutions for Control of Calcium Carbonate Precipitation

, Authors: Behzad Heydaryan Manesh, Naim Bajcinca, Mohammad Al Khatib, Maryam Babazadeh, Kai Sundmacher
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-hg5dt
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electrochemical Deoxygenative Silylation of Alcohols

, Authors: Piret Villo, Malin Lill, Ziwei Fan, Kevin Breitwieser, Jai White, Sergio Pérez Morente, Mårten Ahlquist, Helena Lundberg
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-f4fvm
 
Category: Catalysis
,
Review
, Title:

Innovative Development and Characterization of Al2O3, CuO, and Cr2O3 Nanoparticles for Advanced Protective Paint Coating

, Authors: GANESH SANJAY KHAIRNAR
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-1gnb2-v2
 
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 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2024-4tfz1-v3
 
Category: Polymer Science
,
Working Paper
, Title:

Concentration Driven Ring Expansion Metathesis Polymerization via Tunable Ring Transfer Processes

, Authors: Meredith Pomfret, Nicholas Serck, Lucy Miller, Matthew Golder
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2024-3b53q-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

High-performance quantitative exposomics covering up to >230 toxicants and key biomarkers

, Authors: Yunyun Gu, Max Lennart Feuerstein, Caroline Helen Johnson, Benedikt Warth
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-sb0nl
 
Category: Materials Chemistry
,
Working Paper
, Title:

High-Density Self-Assembled Monolayers of NHCs on Au(111) – Observation of Normal and Mesoionic Bonding Modes

, Authors: Michael Furlan, Patrick Melix, Mark D. Aloisio, Robert Jahn, Alastair McLean, Ralf Tonner-Zech, Cathleen M. Crudden
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-1gtsz
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Conditions that Promote Alkane Binding: Crystallization of a Cationic Manganese(I) Pentane σ-Complex from Solution

, Authors: Malte Sellin, James Watson, Graham Ball, Leslie Field, Julia Fischer, Ingo Krossing
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-ffpdw
 
Category: Materials Chemistry
,
Working Paper
, Title:

A data-driven methodology on deterministic linear models and probabilistic machine learning for material development

, Authors: Hannu Rummukainen, Tuomo Hjelt, Mikko Mäkelä
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-vw153
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Computational Insights into the Binding Mechanism of L6I with Keap1 Kelch Domain (5FNU): A Molecular Docking Approach

, Authors: Swaroop Kumar . P
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-lhx43
 
Category: Organic Chemistry
,
Working Paper
, Title:

Design of a LED Rapid Injection NMR System for Structure Elucidation and Kinetic Analyses

, Authors: Danniel Arriaga, Ravinder Kaur, Andy Thomas
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-pttkn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Design of a Gas Rapid Injection NMR System for Structure Elucidations and Kinetic Analyses

, Authors: Lupita Aguirre, Jeanette Piña, Raquel Gonzalez, Andy Thomas
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-q5q5z
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

X-ray Spectroscopy of CeBr6(2-) and Comparisons to the Corresponding Chloride and Fluoride Complexes

, Authors: Patrick Smith, Dumitru-Claudiu Sergentu, Jacob Branson, Appie Peterson, Dominic Russo, Corwin Booth, Jochen Autschbach, Stefan Minasian
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-3rn19
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Probing the Mechanism of Selective Phosphate Adsorption from Wastewater using Aqueous and Synchrotron X-ray Characterization

, Authors: Neha Sharma, Edward Apraku, Hannah Holmes, Meili Gong, Diego Bustamante, Johanna Weker, Sharon Bone, William Tarpeh
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-lg870
 
Category: Materials Chemistry
,
Working Paper
, Title:

Sculpting the Pores of a Metal–Organic Framework using Encapsulated Polyoxometalates for Enhanced Xe/Kr Separation

, Authors: Qianhui Wang, Jingyi Sui, Kenji Mochida, Zhiwei Wang, Filip Formalik, Randall Q. Snurr, Joseph T. Hupp
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-spppr
 
Category: Organic Chemistry
,
Working Paper
, Title:

Highly Enantioselective Reductions of 2H-Azirines

, Authors: Yinuo Zheng, Elvis Wang Hei Ng, Yongjie Shi, Antonio Rizzo, Pauline Chiu
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-01d4z
 
Category: Materials Science
,
Working Paper
, Title:

Volumetric Additive Manufacturing of Composites via Hydrogel Infusion

, Authors: Yiming Ji, Enze Su, Daryl Yee
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-1twqq
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Four new bright members of the ZinPyr zinc fluorescence sensor family for live cell imaging

, Authors: Marisa Franziska Jakobs, Max Carlsson, Simon Wittmann, Jörg Fahrer, Sabine Becker
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-tm6vj
 
Category: Catalysis
,
Working Paper
, Title:

A Machine Learning-Driven, Probability-Based Approach to Enzyme Catalysis

, Authors: Sudip Das, Umberto Raucci, Enrico Trizio, Peilin Kang, Rui Neves, Maria Ramos, Michele Parrinello
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-dqb0g
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Mapping the Structure-Function Landscape of Semiconducting Polymers

, Authors: Hesam Makki, Colm Burke, Christian B. Nielsen, Alessandro Troisi
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-95vnl
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Trainable Data Embeddings Enable Multi-Fidelity Learning

, Authors: Rick Oerder, Gerrit Schmieden, Jan Hamaekers
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-vx7nx
 
Category: Energy
,
Working Paper
, Title:

Integrating Flow Field Geometries within Porous Electrode Architectures for Enhanced Flow Battery Performance

, Authors: Baichen Liu, Rémy Richard Jacquemond, Vanesa Muñoz-Perales, Simona Buzzi, Johan Hjelm, Antoni Forner-Cuenca
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-rm9rb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Characterizing Potential BACE1 Inhibitors from ChEMBL Database using Knowledge- and Physics-Based Approaches

, Authors: Tung Dao Quang, Dung Do Thi Mai, Quynh Mai Thai, Phuong-Thao Tran, Son Tung Ngo, Trung Hai Nguyen
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-xccmh
 
Category: Materials Chemistry
,
Working Paper
, Title:

Electrochemically induced carbon dioxide capture from air with an aqueous fluoflavine sorbent

, Authors: Zhuwen Wei, Sheng Xu, Jinxin Liu, Kaiping Zhu, Mengke Tang, Aini Li, Xingqi Wang, Kean Ping Tan, Yang Li, Zheng Meng, Yan Jing
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-rmfmq
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

µMap-FFPE: A High-Resolution Protein Proximity Labeling Platform for Formalin-Fixed Paraffin-Embedded Tissue Samples

, Authors: Noah B. Bissonnette, Marie E. Zamanis, Steven D. Knutson, Zane Boyer, Angelo Harris, Daniel Martin, Jacob B. Geri, Suzana Couto, Tahamtan Ahmadi, Anantharaman Muthuswamy, Mark Fereshteh, David W. C. MacMillan
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-th865
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photochemical Carbosulfonylative Cross-Coupling of Alkenes

, Authors: Vanessa Becker, M Bhargava Reddy, Eoghan McGarrigle
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-1cglv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Mechanistic elucidation of enzymatic C-glycosylation: Facilitation by proton transfer to UDP-glucose

, Authors: Daisuke Terada, Taichi Inagaki, Miho Hatanaka
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-c8krs
 
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 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-2l3d9-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Proton first: rationalizing a proton transfer in a protein-fragment complex

, Authors: Helge Vatheuer, Lisa Johannknecht, Rebecca Maria Ziora, Gerald Keller, Jonas Paulus, Lukas Stelzl, Paul Czodrowski
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2024-hpqb7-v3
 
Category: Catalysis
,
Working Paper
, Title:

Cascade dual-sites enable low-concentration NO-to-NH3 electrosynthesis in neutral media

, Authors: Tongwei Wu, Xiaoxi Guo, Hengfeng Li, Yanning Zhang, Chao Ma, Hongmei Li, Liyuan Chai, Haitao Zhao, Min Liu
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-1x7pv-v2
 
Category: Materials Chemistry
,
Review
, Title:

Recent advances in stimuli-responsive framework materials: understanding their response and searching for materials with targeted behavior

, Authors: François-Xavier Coudert
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-gdx77-v3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Integrating data engineering and process systems engineering for end-of-life chemical flow analysis

, Authors: Jose Hernandez-Betancur, John D. Chea, David Perez, Gerardo J. Ruiz-Mercado
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-bcb9g
 
Category: Organic Chemistry
,
Working Paper
, Title:

Antimicrobial activity of N-methyl 4-piperidone derived monoketone curcuminoids

, Authors: Richard Lima, Yan Robles, Isabelle Oliva, Anna Santos, Júlia Teixeira, Maria Chellegatti, Niege Furtado, Carlos Martins, Viviani Takahashi, Antônio Crotti
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-tcqn2
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Artificial Intelligence and Automation in Universal Pandemic Vaccine Design: A Strategic Imperative for Global Health Security

, Authors: Malika Ahuja, Debaprasad Mukherjee
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-2nxrb
 
Category: Organic Chemistry
,
Working Paper
, Title:

One-pot Stereoselective Synthesis of trans-2,3-Diaminoindolines through Differentiated 2,3-Diamination of Electrophilic Indolines

, Authors: Yuito Kobori, Keisuke Tokushige, Takumi Abe
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-1h3rl
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Efficient Decoy Selection to Improve Virtual Screening Using Machine Learning Models

, Authors: Felipe Victoria-Munoz, Janosch Menke, Norberto Sanchez-Cruz, Oliver Koch
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-2hh8z
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Tunable Spectral Properties and Excitonic Couplings of Bacteriochlorophyll-like Dimer Aggregates

, Authors: Razan Daoud, Emanuela Cetrullo, Luca De Vico
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-37fb2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

From short-sighted to far-sighted: A comparative study of recursive machine learning approaches for open quantum systems

, Authors: Arif Ullah
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-1rlxr
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Bayesian Optimization of Biodegradable Polymers via Machine Learning Driven Features from Low-Field NMR Data

, Authors: Ryo Fujita, Yoshifumi Amamoto, Jun Kikuchi
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-4rq77
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Accessing Ultralarge Chemical Spaces via a Sociable Fragment Library: Design and Crystallographic Screening

, Authors: Philipp Janssen, Fabrice Becker, Laila Benz, Friederike T. Füsser, Nataliya Tolmachova, Tetiana Matviiuk, Ivan Kondratov, Manfred Weiss, Daniel Kümmel, Oliver Koch
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2024-rpst3-v3
 
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, Jonghyun Kim, 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 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-rh2q9-v2
 
Category: Catalysis
,
Working Paper
, Title:

Predicting Catalytic Activity for CH4 Combustion on Pd-exchanged Zeolite Catalysts Using Automated Reaction Route Mapping

, Authors: Shiho Sakuma, Shunsaku Yasumura, Kenichiro Saita, Tetsuya Taketsugu, Masaru Ogura
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-qhqkd-v2
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Generative deep learning for de novo drug design – a chemical space odyssey

, Authors: Rıza Özçelik, Helena Brinkmann, Emanuele Criscuolo, Francesca Grisoni
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-1zs8j-v2
 
Category: Materials Science
,
Working Paper
, Title:

Epitaxial Domain of Pd Oxide with a Superperiodic Structure Formed on Sr3Ti2O7: A Promising Environmental Catalyst for Exhaust Gas Purification

, Authors: Saburo Hosokawa, Wataru Ota, Toyokazu Tanabe, Kosei Shingai, Chikara Watanabe, Hiroyuki Asakura, Shunya Onishi, Laetitia-Eiko Xerri, Hiroshi Yoshida, Masato Machida, Kentaro Teramura, Tohru Sato, Tsunehiro Tanaka
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-ddp2p-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification of Betulinic Acid Derivatives as Inverse Agonists of RAR-related Orphan Receptor Gamma (RORγ)

, Authors: Patrik F. Schwarz, Alexander F. Perhal, Famke Guder, Jorge Enrique Hernández González, Kerrin Janssen, Ece Sağıroğlu, Ammar Tahir, Johannes Kirchmair, Natacha Rochel, Verena M. Dirsch, Ya Chen
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-pb5wq-v2
 
Category: Catalysis
,
Working Paper
, Title:

Modelling the Time-Dependent Reactivity of Catalysts by Experiments and Artificial Intelligence

, Authors: Jonathan M. Mauß, Klara S. Kley, Rohini Khobragade, Nguyen-Khang Tran, Jacopo De Bellis, Ferdi Schüth, Matthias Scheffler, Lucas Foppa
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-vf7hd-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Quantitative Ring Complexity Index for Profiling Ring Topology and Chemical Diversity

, Authors: Jianmin Wang, Kai Xu, Tengfei Ma, Xudong Zhang, Pengsen Ma, Chunyan Li, Weiran Huang, Meng Wang, Xiaojun Yao, Tao Song, Xiangxiang Zeng
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-mlqwl-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Mapping In Situ the Assembly and Dynamics in Aqueous Supramolecular Polymers

, Authors: Huachuan Du, Ruomeng Qiu, Xianwen Lou, Stef Jansen, Hiroaki Sai, Yuyang Wang, Albert Markvoort, E.W Meijer, Samuel Stupp
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2024-v0mrn-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Accelerating reverse intersystem crossing by bridging two multiresonant thermally activated delayed fluorescence emitters with [2.2]paracyclophane

, Authors: Yan Xu, Dongyang Chen, Sen Wu, Dominic Black, Hui Wang, Robert Pal, Xiaohong Zhang, Eli Zysman-Colman
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-rvwbz
 
Category: Materials Science
,
Working Paper
, Title:

Conformational and Rheological Behavior of Kappa Carrageenan in Glycerol: Effects of Sodium Salts and Preparation Temperature

, Authors: Mihail T. Georgiev, Silviya S. Simeonova, Boris G. Konstantinov, Krassimir D. Danov, Robert Riley, Dawn Woodall
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-qm49b
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A new scaffold for hypervalent iodine with enhanced oxidative capabilities: ArIL2 using orthocarborane as the “aryl” support

, Authors: Marcus Sceney, Keith White, Jason Dutton
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-hrrgg
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A predictive model for thiol reactivity of N-heteroaryl α-methylene–γ-lactams—a medicinally relevant covalent reac-tive group

, Authors: Mariah Meehan, Grace Scofield, Corrinne Stahl, Jacob Wolfe, W. Seth Horne, Peng Liu, Kay Brummond
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-64qqs
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Fluoride Enhances Alcohol Binding within a Trigonal-Prismatic Metal-Organic Capsule

, Authors: Yuchong Yang, Tanya K. Ronson, Dingyu Hou, Kai H. Luo, Jonathan R. Nitschke
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-x3c3r
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Fully virtual exploration of cellulose solvents

, Authors: Yu Kaneko, Satoshi Okiba, Yutaka Isobe, Takashi Arai, Takuya Uto
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-fhkh3
 
Category: Catalysis
,
Working Paper
, Title:

Ethanol dehydration with aerosol-made mesoporous aluminosilicates featuring dispersed active sites

, Authors: Lucie Leonova, Giovanni Pampararo, Vit Vykoukal, Lucie Simonikova, François Devred, Pierre Eloy, Ales Styskalik, Damien Debecker
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-r9tsx
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Setting New Benchmarks in AI-driven Infrared Structure Elucidation

, Authors: Marvin Alberts, Federico Zipoli, Teodoro Laino
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-9p2dw
 
Category: Materials Chemistry
,
Working Paper
, Title:

Learning Advance: Robotics-LLM Guided Hypotheses Generation for the Discovery of Chemical Knowledge

, Authors: TianZhixi Yin, Ruozhu Feng, Jie Bao, Peiyuan Gao, Yangang Liang, Job Heather, Alan Aspuru-Guzik, Wei Wang
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-n1b4l
 
Category: Materials Science
,
Working Paper
, Title:

Understanding and Interpreting Stress-Strain Curves from Molecular Dynamics Simulation of Amorphous Polymers

, Authors: Josh Kemppainen, Gregory Odegard, Tristan Muzzy, Trevor Wavrunek
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-fk935
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Design of Carbon-Carbon Ylides

, Authors: Muhammad Yasir Mehboob, Emran Masoumifeshani, Zahra Badri, Cina Foroutan-Nejad
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-2f459
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Proton-transfer kinetics at liquid-liquid interfaces

, Authors: Nick D'Antona, Joseph Kelly, Nadia Barnard, Shane Ardo, Yixian Wang, Yogesh Surendranath, Tom Markland, Paul Kempler, Shannon Boettcher
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2024-sxzbn-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cobaltaelectro-Catalyzed C-H Acyloxylation of Aromatic and Vinylic Amide Derivatives at Room Temperature

, Authors: Ruzal Sitdikov, Pavlo Nikolaienko, Luca Meyer, Oscar Verho
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-bbjk3-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Solution-Based Biophysical Methods for Guiding Design of Aptamers into Electrochemical Biosensors

, Authors: Minh-Dat Nguyen, Samin Tavakoli, Philip E. Johnson, Philippe Dauphin Ducharme
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-4pkbp
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis of a Mixed Bis(imino)acenaphthene (BIAN) Ligand Using Aluminum Transfer Reagents

, Authors: Kalyan Vasudevan, Nicholas Hill, Daniel Unruh, Andrew King, Alan Cowley, Michael Findlater
Version undefined posted 03 April 2025
Posted
Apr 03, 2025
10.26434/chemrxiv-2025-zqhfk
 
Category: Catalysis
,
Working Paper
, Title:

Revamped Electrode Models for Driving Electrochemical Reactions under Alkaline Conditions

, Authors: Michael Tang, Michal Bajdich, Frank Abild-Pedersen
Version undefined posted 03 April 2025
Posted
Apr 03, 2025
10.26434/chemrxiv-2025-scfx5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Identifying 14-3-3 interactome binding sites with deep learning

, Authors: Laura van Weesep, Rıza Özçelik, Marloes Pennings, Emanuele Criscuolo, Christian Ottmann, Luc Brunsveld, Francesca Grisoni
Version undefined posted 03 April 2025
Posted
Apr 03, 2025
10.26434/chemrxiv-2025-18tn6
 
Category: Catalysis
,
Working Paper
, Title:

Exploring the Structure and Function of Rare-earth Elements Incorporated into Zeolite Catalysts

, Authors: Mingze Zheng, Shivangi Borate, James Harris, Brandon Bukowski
Version undefined posted 03 April 2025
Posted
Apr 03, 2025
10.26434/chemrxiv-2025-d1r3j
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

High Throughput Ligand Dissociation Kinetics Predictions using Site-Identification by Ligand Competitive Saturation

, Authors: Wenbo Yu, Shashi Kumar, Mingtian Zhao, David Weber, Alex MacKerell
Version undefined posted 03 April 2025
Posted
Apr 03, 2025
10.26434/chemrxiv-2025-5bc2t-v3
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Re-examining chemical conditions of past chamber studies of secondary organic aerosol formation

, Authors: Matthew B. Goss, Hannah S. Kenagy, Colette L. Heald, Jesse H. Kroll
Version undefined posted 03 April 2025
Posted
Apr 03, 2025
10.26434/chemrxiv-2025-1xq6q
 
Category: Organic Chemistry
,
Working Paper
, Title:

bis(trifluoromethyl)-carborhodamines: highly fluorogenic, far-red to near infrared dyes for live cell fluorescence microscopy, activity-based sensing, and single-molecule microscopy

, Authors: Nels Gerstner, Jack McCann, Julia Martin, Katharine Henn, Kathrin Riske, Sathvik Anantakrishnan, Thomas Graham, Xavier Darzacq, Evan Miller
Version undefined posted 03 April 2025
Posted
Apr 03, 2025
10.26434/chemrxiv-2024-7p8dl-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Potential energy surfaces of bound and metastable electron-attached states of N2O characterized by a joint experimental and theoretical study

, Authors: Madhubani Mukherjee, Carson Baker, Miloš Ranković, Pamir Nag, Juraj Fedor, Anna I. Krylov
Version undefined posted 03 April 2025
Posted
Apr 03, 2025
10.26434/chemrxiv-2025-m5dnl
 
Category: Analytical Chemistry
,
Working Paper
, Title:

GlycoFASP: A Universal Method to Prepare Complex Mixtures for O-Glycoproteomic Analysis

, Authors: Shane Finn, Keira Mahoney, Taryn Lucas, Valentina Rangel-Angarita, Ryan Chen, Stacy Malaker
Version undefined posted 03 April 2025
Posted
Apr 03, 2025
10.26434/chemrxiv-2025-bxv0k
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

A 19F NMR Lewis Acidity Probe for Boranes

, Authors: Sameera Ranasinghe, Yijie Li, Madison Andrews, Manjur Akram, Ragene Thornton, Caleb Martin
Version undefined posted 03 April 2025
Posted
Apr 03, 2025
10.26434/chemrxiv-2025-f12hc
 
Category: Polymer Science
,
Working Paper
, Title:

Aromatic Foldamers with Tunable Pore Sizes Synthesized via Suzuki Coupling for Mass Transport

, Authors: Zhaocheng Xu, Ningxu Han, Bing Yang, Ming Wang, Zeyuan Dong
Version undefined posted 03 April 2025
Posted
Apr 03, 2025
10.26434/chemrxiv-2025-tpbf8
 
Category: Nanoscience
,
Working Paper
, Title:

Scrambled RGD hexameric peptide hydrogel supports efficient self-assembly and cell activity

, Authors: Karrar Al Taief, Stephanie Nemec, Isis Middleton, Kristopher Kilian, Pall Thordarson
Version undefined posted 03 April 2025
Posted
Apr 03, 2025
10.26434/chemrxiv-2024-bkn81-v2
 
Category: Catalysis
,
Working Paper
, Title:

Understanding the role of water in Li-mediated N2 reduction using in situ IR spectroscopy

, Authors: Matthew Spry, Johannes Rietbrock, Olivia Westhead, Craig Burdis, Cindy Tseng, Asuka Morinaga, James O. Douglas, Michele Conroy, Yasuyuki Kondo, Yuki Yamada, Maria-Magdalena Titirici, Ifan E. L. Stephens, Yu Katayama
Version undefined posted 03 April 2025
Posted
Apr 03, 2025
10.26434/chemrxiv-2025-mzvlk
 
Category: Nanoscience
,
Working Paper
, Title:

Colloidal synthesis of high entropy alloy and multimetallic nanocrystals

, Authors: Jinwon Oh, Shuang Han, Evan J. Gardner, Rohan Parekh, Audrey Dannar, Pin-Hung Chung, Kaifeng Zheng, Anna Mian, Karen C. Bustillo, Christian Reece, Anatoly I. Frenkel, Colin Ophus, Carlos Lizandara-Pueyo, Sandip De, Matteo Cargnello
Version undefined posted 03 April 2025
Posted
Apr 03, 2025
10.26434/chemrxiv-2025-kdzz3
 
Category: Nanoscience
,
Working Paper
, Title:

Two-Photon-Excited Vapor Microbubble in Nanoparticle-Assembly-Based Laser Writing

, Authors: Masaharu Aoyama, Shogo Nara, Hiroshi Numata, Kaito Kimura, Sawa Suzuki, Hiroaki Nishiyama
Version undefined posted 03 April 2025
Posted
Apr 03, 2025
10.26434/chemrxiv-2025-34kg0
 
Category: Analytical Chemistry
,
Working Paper
, Title:

DNA sequencing with a nanopore and a sub-nanometer stop-and-go positioning system for incremental base identification

, Authors: G Sampath
Version undefined posted 03 April 2025
Posted
Apr 03, 2025
10.26434/chemrxiv-2025-hp6x1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exploring organic chemical space for materials discovery using crystal structure prediction-informed evolutionary optimisation

, Authors: Jay Johal, Graeme Day
Version undefined posted 03 April 2025
Posted
Apr 03, 2025
10.26434/chemrxiv-2025-v8692
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

``Slim'' benchmark sets for faster method development

, Authors: Tim Gould, Stefan Vuckovic
Version undefined posted 03 April 2025
Posted
Apr 03, 2025
10.26434/chemrxiv-2025-949xn
 
Category: Materials Science
,
Working Paper
, Title:

Can polyhydroxyurethane-derived covalent adaptable networks provide environmental benefits in composite applications?

, Authors: Guillem Seychal, Pauline Bron, Olivier Talon, Nora Aranburu, Jean-Marie Raquez
Version undefined posted 03 April 2025
Posted
Apr 03, 2025
10.26434/chemrxiv-2025-lqttq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Benchmark Set of Bioactive Molecules for Diversity Analysis of Compound Libraries and Combinatorial Chemical Spaces

, Authors: Alexander Neumann, Raphael Klein
Version undefined posted 03 April 2025
Posted
Apr 03, 2025
10.26434/chemrxiv-2025-vzjw3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The density-based many-body expansion for polypeptides and proteins

, Authors: Johannes R. Vornweg, Toni M. Maier, Christoph R. Jacob
Version undefined posted 03 April 2025
Posted
Apr 03, 2025
10.26434/chemrxiv-2025-jgx5p-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Consistent Pressure–Area Isotherms via X-ray Reflectometry and Molecular Simulation

, Authors: Fabián Suárez-Lestón, Markus S. Miettinen, Alexey Nesterenko
Version undefined posted 03 April 2025
Posted
Apr 03, 2025
10.26434/chemrxiv-2025-85lbz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

MolPrice: Assessing Synthetic Accessibility of Molecules based on Market Value

, Authors: Friedrich Hastedt, Klaus Hellgardt, Sophia Yaliraki, Dongda Zhang, Antonio del Rio Chanona
Version undefined posted 03 April 2025
Posted
Apr 03, 2025
10.26434/chemrxiv-2025-psjf9
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Conjugated Linear and Cyclic Polyynes by Alkyne Metathesis

, Authors: Julien Escudero, Jonathan Long, Dylan Bouëtard, Jennifer Morvan, Mehdi Kooghard, Angelika Neitzel, Dirk Bockfeld, Shedrack Nwachukwu, Thierry Roisnel, Rik Tykwinski, Matthias Tamm, Marc Mauduit, Yann Trolez
Version undefined posted 03 April 2025
Posted
Apr 03, 2025
10.26434/chemrxiv-2025-lm8cw-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

N-isopropylacrylamide based nanogels crossing the blood-brain barrier: evidence of high in vitro internalization in human endothelial cells and in vivo permeation in zebrafish

, Authors: Roberta Bilardo, Adele Leggieri, Francesca Tomatis, Federico Traldi, Alena Vdovchenko, Eleonora Rizzi, Miguel Lino, Caroline Mysiorek, Lino Ferreira, Caroline Brennan, Marina Resmini
Version undefined posted 03 April 2025
Posted
Apr 03, 2025
10.26434/chemrxiv-2025-hpfg1-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Assessing Exposure to Plastic Related Chemicals in Second-Trimester Pregnancy: A Suspect Screening Approach

, Authors: JUNJIE YANG, Dimitri Abrahamsson, June-Soo Park, Tracey Woodruff, Julian Edwards, Miaomiao Wang, Erin Demicco, Rachel Morello Frosch
Version undefined posted 04 April 2025
Posted
Apr 04, 2025
10.26434/chemrxiv-2025-wg3kd
 
Category: Chemical Education
,
Working Paper
, Title:

Teaching chemists to code with diversity in mind: a pedagogy of belonging for end-user conditions

, Authors: Marie van Staveren
Version undefined posted 04 April 2025
Posted
Apr 04, 2025
10.26434/chemrxiv-2025-sbhws
 
Category: Catalysis
,
Working Paper
, Title:

Operando Monitoring of Phase Engineered Cobalt Diselenide Catalysts for Overall Water Electrolysis

, Authors: Yonggui Zhao, Nanchen Dongfang, Rolf Erni, Marcella Iannuzzi, Greta R. Patzke
Version undefined posted 04 April 2025
Posted
Apr 04, 2025
10.26434/chemrxiv-2025-tl41k-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery of histone deacetylase 8 (HDAC8)-specific proteolysis-targeting chimeras with anti-cancer activity against hematological malignancies

, Authors: Shiyang Zhai, Marie Kemkes, Cindy-Esther Kponomaizoun, Felix Feller, Jia-Wey Tu, Dominika Ewa Pieńkowska, Jan Gerhartz, Julian Schliehe-Diecks, Michael Gütschow, Radosław P. Nowak, Christian Steinebach, Sanil Bhatia, Finn Kristian Hansen
Version undefined posted 04 April 2025
Posted
Apr 04, 2025
10.26434/chemrxiv-2025-fmh6q
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Accelerated investigation of complex reaction cascades via digital aerosol chemistry coupled to online mass spectrometry

, Authors: Zehua Li, S. Hessam M. Mehr
Version undefined posted 04 April 2025
Posted
Apr 04, 2025
10.26434/chemrxiv-2025-g4hcg
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Development, characterization and in vitro digestion of polysaccharide reinforced composite stimuli-responsive hydrogel encapsulating bioactive polyphenols from fruit peel waste

, Authors: SOUPTIK BHATTACHARYA, Shaoli Das, Sanjukta Banik, Sanjana Baidya, Sreelekha Banik, Anushree Pahari
Version undefined posted 04 April 2025
Posted
Apr 04, 2025
10.26434/chemrxiv-2025-hrlvh
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Growing and Linking Optimizers: Synthesis-driven Molecule Design

, Authors: Clarisse Descamps, Vincent Bouttier, Juan Sanz García, Maoussi Lhuillier-Akakpo, Quentin Perron, Hamza Tajmouati
Version undefined posted 04 April 2025
Posted
Apr 04, 2025
10.26434/chemrxiv-2025-64bhb-v2
 
Category: Materials Science
,
Working Paper
, Title:

Effect of electric field on the hysteresis and switching behavior of the MoS2/Au(111) heterojunction

, Authors: Roozbeh Anvari, Deji Akinwande, Wennie Wang
Version undefined posted 04 April 2025
Posted
Apr 04, 2025
10.26434/chemrxiv-2025-1k8mc
 
Category: Organic Chemistry
,
Working Paper
, Title:

Deoxygenative Functionalization of Alcohols and Carbonyl Compounds via Electrochemical Reduction

, Authors: Andrew Ressler, Jesus Martinez-Alvarado, Ruchira Hariharan, Weiyang Guan, Song Lin
Version undefined posted 04 April 2025
Posted
Apr 04, 2025
10.26434/chemrxiv-2025-0dfb4
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

From GPCRs to Kinases: Automating the Path to Universal Pandemic Vaccine Development using Artificial Intelligence

, Authors: Sumbul Asif, Debaprasad Mukherjee
Version undefined posted 04 April 2025
Posted
Apr 04, 2025
10.26434/chemrxiv-2025-z1nxv-v3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

COMPARATIVE NUMERICAL ANALYSIS OF PASSIVE CONTROL TECHNIQUES FOR CAVITATION MITIGATION ON CAMBERED MODIFIED TRAILING EDGE HYDROFOIL

, Authors: Prabhakar Kumar, S Rajesh Reddy
Version undefined posted 04 April 2025
Posted
Apr 04, 2025
10.26434/chemrxiv-2025-d5bzm
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

PREDICTING CAVITATION CONTROL EFFICIENCY WITH PASSIVE CONTROLLERS USING ARC PIMPLE SIZES ON MODIFIED CAMBERED HYDROFOILS

, Authors: prabhakar kumar, S Rajesh Reddy
Version undefined posted 04 April 2025
Posted
Apr 04, 2025
10.26434/chemrxiv-2025-50vlf
 
Category: Materials Science
,
Review
, Title:

Flowing into the Future: The Promise and Challenges of Continuous Inorganic Nanoparticle Synthesis and Application

, Authors: Matt Jellicoe, Lina Yang, Shan He, Benjamin Lobel, David Young, Andrew Harvie, Richard Bourne, Aaron Elbourne, Thomas Chamberlain
Version undefined posted 04 April 2025
Posted
Apr 04, 2025
10.26434/chemrxiv-2025-tx4tq
 
Category: Organic Chemistry
,
Working Paper
, Title:

Dual Nickel-Photoredox Catalyzed Amidine-Arylation Method Mediated By In Situ Generated Triazine Cocatalyst

, Authors: Matteo Gasparetto, Attila Sveiczer, Andrea Fermi, Mounir Raji, Richard J. Fair, Paola Ceroni, Gellért Sipos
Version undefined posted 04 April 2025
Posted
Apr 04, 2025
10.26434/chemrxiv-2025-hlzgd-v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Cross-Metathesis of an Iron Carbene with Diazenes

, Authors: Zachary Lincoln, Vlad Iluc
Version undefined posted 04 April 2025
Posted
Apr 04, 2025
10.26434/chemrxiv-2025-10kzk
 
Category: Energy
,
Working Paper
, Title:

Concentration-Dependent Thermodynamics and Kinetics in Lithium-Metal Battery Electrolytes: Implications for Coulombic Efficiency

, Authors: Christian O. Plaza-Rivera, Daniel Wang, Jason K. Phong, Haldrian Iriawan, Maximiliano Ramirez, Bryce A. Tappan, Louis Ah, Yang Shao-Horn
Version undefined posted 04 April 2025
Posted
Apr 04, 2025
10.26434/chemrxiv-2025-chqx3
 
Category: Catalysis
,
Working Paper
, Title:

Indole Photocatalysts and Secondary Amine Ligands Enable Nickel-Photoredox C(sp2)–Heteroatom Couplings

, Authors: Harsh Chavda, Kevin Liang, Tanner Megna, Olivia Taylor, Grace Kim, Angie López, Ana Bahamonde
Version undefined posted 04 April 2025
Posted
Apr 04, 2025
10.26434/chemrxiv-2025-wvhb2
 
Category: Catalysis
,
Working Paper
, Title:

Non-Noyori-type Ruthenium-POP Pincer Catalysts in Ethanol Upgrading

, Authors: Alexander Tobias Nikol, Rosa Padilla, Martin Nielsen
Version undefined posted 04 April 2025
Posted
Apr 04, 2025
10.26434/chemrxiv-2025-nkfsb
 
Category: Physical Chemistry
,
Working Paper
, Title:

Unveiling the Structure of Anhydrous Sodium Valproate with 3D Electron Diffraction and a Facile Sample Preparation Workflow

, Authors: Jiaoyan Xu, Vivek Srinivas, Rohit Kumar, Laura Pacoste, Yiwang Guo, Taimin Yang, Changquan Sun, Martin Hogbom, Xiaodong Zou, Hongyi Xu
Version undefined posted 04 April 2025
Posted
Apr 04, 2025
10.26434/chemrxiv-2025-8qxqp
 
Category: Catalysis
,
Working Paper
, Title:

Photocatalytic Hydrophosphination Using Calcium Precatalysts

, Authors: Moniruzzaman Moniruzzaman, Nai-Yuan Jheng, Rory Waterman
Version undefined posted 04 April 2025
Posted
Apr 04, 2025
10.26434/chemrxiv-2025-dbzgk-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

EXPANDING BALLOONS: Robust Computational Method for Determining Supramolecular Cage Cavity Morphology Based on the “Inflating Balloon” Metaphor

, Authors: Yapeng Liu, Dongliang Guo, Hongyi Yao, Liang Zhou, Ximing Xu
Version undefined posted 04 April 2025
Posted
Apr 04, 2025
10.26434/chemrxiv-2025-bdv0c
 
Category: Materials Chemistry
,
Working Paper
, Title:

Automated and real-time structure solution using 3D electron diffraction

, Authors: Yi Luo, Yuwei Deng, Bin Wang, Junshu Chen, Weimin Yang, Xiaodong Zou
Version undefined posted 04 April 2025
Posted
Apr 04, 2025
10.26434/chemrxiv-2025-p44fw
 
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 04 April 2025
Posted
Apr 04, 2025
10.26434/chemrxiv-2025-2zr3l-v2
 
Category: Catalysis
,
Working Paper
, Title:

Sustainable Up-cycling of Waste polyethylene to Linear Aliphatic di-Aldehydes (LAAs)

, Authors: Ganeshdev Padhi, Nageswararao Moyilla, Poorvi Purohit, Nagaraju Barsu
Version undefined posted 04 April 2025
Posted
Apr 04, 2025
10.26434/chemrxiv-2025-r17ml
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Sequestration and Decontamination of Chemical Warfare Agent Simulants by Ionic Liquids

, Authors: Rafaela A. L. Silva, Andreia A. Rosatella, Inês Cruz, Tiago Gonçalves, Pedro Neto, Carlos Alberto Mateus Afonso
Version undefined posted 04 April 2025
Posted
Apr 04, 2025
10.26434/chemrxiv-2025-kl000
 
Category: Materials Chemistry
,
Working Paper
, Title:

Thermoelectric properties and figure of merit of Cu2ZnSnS4

, Authors: Tooba Sajid, Joseph Flitcroft, Robert Freer, David Lewis, Jonathan Skelton
Version undefined posted 04 April 2025
Posted
Apr 04, 2025
10.26434/chemrxiv-2025-mm25f
 
Category: Materials Chemistry
,
Working Paper
, Title:

Locating the impurity phases in the lithium-ion conductor Al-doped Li7La3Zr2O12 through dynamic nuclear polarization and nuclear magnetic resonance spectroscopy

, Authors: Astrid H. Berge, Sundeep Vema, Christopher A. O'Keefe, Clare P. Grey
Version undefined posted 04 April 2025
Posted
Apr 04, 2025
10.26434/chemrxiv-2025-v58fh
 
Category: Catalysis
,
Working Paper
, Title:

Isopotential Electron Titration: Hydrogen Metal-Adsorbate Charge Transfer

, Authors: Justin Hopkins, Benjamin Page, Shengguang Wang, Jesse Canavan, Jason Chalmers, Susannah Scott, Lars Grabow, James McKone, Paul Dauenhauer, Omar Abdelrahman
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2024-06kbz-v2
 
Category: Chemical Education
,
Working Paper
, Title:

Videos in Chemistry Research Articles

, Authors: Rosaria Ciriminna, Cristina Della Pina, Rafael Luque, Mario Pagliaro
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2025-dngtd
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A general and accessible approach to enrichment and characterisation of natural anti-Neu5Gc antibodies from human samples

, Authors: Esme Hutton, Yumiko Uno, Craig Robson, Martin Fascione, Nathalie Signoret
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2025-htm1g
 
Category: Physical Chemistry
,
Working Paper
, Title:

Effect of excitonic coupling and disorder on nonradiative decay of molecular aggregates: a TD-DMRG study

, Authors: Zhao Zhang, Yijia Wang, Xiaoyan Zheng, Jiajun Ren, Zhigang Shuai, Weihai Fang
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2025-mk06f
 
Category: Physical Chemistry
,
Working Paper
, Title:

Fundamental relation between triple point temperature and Rydberg constant

, Authors: Sergei P. Efimov
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2025-263v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Supercapacitor Swing Adsorption of Carbon Dioxide in Positive and Negative scan: An Investigation via Impedance Analysis

, Authors: Maurya Gyanprakash
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2025-fbzl2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Intrinsically Disordered Peptide Nanofibers from A Structured Motif within Proteins

, Authors: Yuchen Qiao, Ayisha Zia, Fengbin Wang, Bing Xu, Adrianna Shy, Grace Wu, Matthew Chu, Zhiyu Liu
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2025-t5zq5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Autonomous Discovery of Polymer Electrolyte Formulations with Warm-start Batch Bayesian Optimization

, Authors: Jurgis Ruza, Michael Stolberg, Sawyer Cawthern, Jeremiah Johnson, Yang Shao-Horn, Rafael Gomez-Bombarelli
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2025-2cjbg
 
Category: Materials Science
,
Working Paper
, Title:

Integrating complete bond dissociation in Class II force fields via a Morse bond and cross-term reformulation

, Authors: Josh Kemppainen, Gregory Odegard
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2025-jjwck
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Expanding Horizons: Synchrotron X-ray Micro-Computed Tomography for Structural Analysis of All-Solid-State Battery at Pouch Cell Level

, Authors: Chen-Jui Huang, Jin An Sam Oh, Marta Vicencio, Tianchen Hu, Hedi Yang, James N. Burrow, Yen- Fang Song, Gung- Chian Yin, Pavel Shevchenko, Kamila Magdalena Wiaderek, Bing Joe Hwang, Ying Shirley Meng
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2025-481d6
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis of Crystalline Pentavalent Plutonium Hydroxides

, Authors: Dmytro Kravchuk, David Dixon, Richard Wilson
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2025-2xzrv
 
Category: Physical Chemistry
,
Working Paper
, Title:

Explicit solutions for some two-step kinetics problems involving reversible isomerization

, Authors: Alejandro Perez Paz
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2024-6kdjr-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Continuous structure modification of metal- organic framework glasses via halide salts

, Authors: Fengming Cao, Søren Strandskov Sørensen, Anders K. R. Christensen, Samraj Mollick, Xuan Ge, Daming Sun, Anders B. Nielsen, Niels Christian Nielsen, Nina Lock, Ronghui Lu, Rebekka Klemmt, Peter K. Kristensen, Lars R. Jensen, Francesco Dallari, Jacopo Baglioni, Giulio Monaco, Martin A. Karlsen, Volodymyr Baran, Morten M. Smedskjaer
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2024-bgf8b-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Single-Entity Protein Electrochemistry of Diffusion-Limited Enzymes

, Authors: Ziwen Zhao, Nikolaos Kostopoulos, Sagar Ganguli, Paul Bergstrom, Alina Sekretareva
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2024-q12fw-v3
 
Category: Agriculture and Food Chemistry
,
Review
, Title:

First field Demonstration of a Novel Gas-Phase Photo-oxidation Method for Mitigation of Methane, Ammonia, and Odor from Agricultural sources

, Authors: Morten Krogsbøll, Mohsen Rezaei, Nickie Fogde, Noah D. Weiss, Hugo S. Russell, Anders Feilberg, Matthew S. Johnson
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2025-n452d-v2
 
Category: Catalysis
,
Review
, Title:

Twenty Years After: Scaling Relations in Oxygen Electrocatalysis and Beyond

, Authors: Vladislav Ivaništšev, Ritums Cepitis, Jan Rossmeisl, Nadezda Kongi
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2024-csxt9-v2
 
Category: Catalysis
,
Working Paper
, Title:

The Dissociation and Reduction of Molecular Oxygen on Platinum, Palladium, Iridium, Rhodium, and Gold

, Authors: Benedikt Axel Brandes
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2024-0tjc0-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

A General Photocatalytic Platform for the Regioand Stereoselective β-Chloroacylation of Olefins using a Heteroleptic Copper(I) Complex

, Authors: Tirtha Mandal, Mangish Ghosh, Hendrik Paps, Tanumoy Mandal, Oliver Reiser
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2024-kzmzm-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

In Silico Design and Analysis of Cyanobacterial Pseudo-Natural Products

, Authors: Angel Hernandez-Mejias, Gabriel D. Jimenez-Nieves, Eduardo J. Caro-Diaz
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2025-cs6dz-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Theoretical Framework for Absolute Quantification in Digital Immunoassays and Advancements in Microfluidic-Free Droplet-Based Digital Immunoassay Methodologies

, Authors: Liang Guo, Tianjiao Mao, Liang Lu, Yipi Xiao, Fanrong Ai, Jiani Wang, Jing Yao, Xiluan Yan, Huan Li
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2024-19rj6-v5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Elastic properties of defective 2D polymers from regression driven coarse-graining

, Authors: David Bodesheim, Alexander Croy, Gianaurelio Cuniberti
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2025-4f2d2-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Excited states of peridinin in PCP: Polarizable embedding QM/MM study

, Authors: Alyssa Kranc, Ksenia Bravaya
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2025-bwnnj
 
Category: Materials Science
,
Working Paper
, Title:

Efficient Pure Organic Near-Infrared Room-Temperature Phosphorescence based on n/π Orbital Decoupling

, Authors: Shuaiqiang Zhao, Mengke Li, Zhizhi Li, Zhiqiang Yang, Hanbing He, Yingbo Lv, Mingming Yao, Bao Li, Shi-Tong Zhang, Haichao Liu, Shi-Jian Su, Bing Yang
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2025-fb7br
 
Category: Analytical Chemistry
,
Working Paper
, Title:

In vivo monitoring of hyperpolarized [15N]betaine-d11 signal for one hour

, Authors: Ruki Ashikaga, Yutaro Saito, Abdelazim Elhelaly, Hiroyuki Yatabe, Yohei Kondo, Hiroshi Nonaka, Imai Hirohiko, Fuminori Hyodo, Masayuki Matsuo, Shinsuke Sando
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2025-0qxks
 
Category: Organic Chemistry
,
Working Paper
, Title:

Multi-kg Manufacture of AZD5462 Part 1: The Fragments, Featuring C−H Borylation, Organocatalytic Desymmetrization and Curtius Rearrangement

, Authors: James Douglas, Glyn Allsop, Kuangchu Dai, Adrian Goodyear, Amanda Lowther, Madhu Babu Ramalingha reddy, Andrew Stark, Yabo Wei
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2025-zxqfg
 
Category: Catalysis
,
Working Paper
, Title:

Silicon: A Surface Dopant for Stable Alumina-Supported PtGa Propane Dehydrogenation Catalysts by Favoring Redox and Carbon Dynamics

, Authors: Kazutaka Sakamoto, Milivoj Plodinec, Christoph R. Müller, Christophe Copéret
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2025-46ssd
 
Category: Materials Science
,
Working Paper
, Title:

Observation of Anisotropic Phonon-Electron Coupling in Two-Dimensional Covalent Organic Frameworks

, Authors: Yilin Zhang, Zhixiang Dai, Zihan Tan, Hongli Yang, Shengyang Zhou, Zhongming Li
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2025-pjb3r
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery of Novel EGFR Kinase Inhibitors Using a Wild-Type EGFR: A Computational Approach

, Authors: Dhrubajyoti Maji
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2025-k329j
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Chemical ion imaging with voltammetric ion transfer microscopy

, Authors: Gabriel J. Mattos, Justine A. Rothen, Thomas J. Cherubini, Eric Bakker
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2025-tg1xs
 
Category: Physical Chemistry
,
Working Paper
, Title:

Membrane Permeability of Cyclic and Linear Peptides, a Halogenated Anti-Sickling Molecule, and Water Across a Red Blood Cell Bilayer Model

, Authors: Nuno Galamba
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2025-g09g7
 
Category: Polymer Science
,
Working Paper
, Title:

Formation Mechanism of Polycatenane by Direct Catenation

, Authors: Weihao Wang, Zhenghong Chen, Shaodong Zhang
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2025-zsc17
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Streamlined Chemoenzymatic One-Pot Process for the Enantioselective Total Synthesis of Tenuipesone A/B

, Authors: Marleen Hallamaa, Adam O'Connell, Joel Björklund, Yu-Chang Liu, Jan Deska
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2025-rbj31
 
Category: Analytical Chemistry
,
Working Paper
, Title:

High-Quality NMR Pure Shift Spectra Empowered by Self-Attention Deep Learning

, Authors: Weigang Cai, Yiyang Li, Zhong Chen, Yanqin Lin
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2025-t9s48
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Split inversion-recovery experiment by sample shifting

, Authors: Sylwia Jopa, Dariusz Gołowicz, Krzysztof Kazimierczuk
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2025-2gbqn
 
Category: Materials Chemistry
,
Working Paper
, Title:

Bottom-up Synthesis of Molecular and Fluorescent Nanodiamonds from Nanographene

, Authors: Jiaxu Liang, Christopher P. Ender, Nancy C. Forero-Martinez, Jingyi Liu, Xin Yang, Raul Gonzalez Brouwer, Lev Kazak, Yizhi Liu, Tobias Eklund, Mangalika Sinha, Sarah Köster, Shrikant Bhat, Fabian Rohmann, Andreas Tangemann, Kilian Lee Gallo, Rüdiger Berger, Robert Farla, Alexander Kubanek, Katrin Amann-Winkel, Manfred Wagner, Fedor Jelezko, Klaus Müllen, Robinson Cortes-Huerto, Yingke Wu, Tanja Weil
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2025-hw77d
 
Category: Organic Chemistry
,
Working Paper
, Title:

Polyglycerol-based Lipids: A Next-Generation Alternative to PEG in Lipid Nanoparticles for Advanced Drug Delivery Systems

, Authors: Yara Ensminger, Rashmi Rashmi, Michael Karimov, Gideon Nölte, Markus Hafke, Ann-Cathrin Schmitt, David Diaz-Oviedo, Johannes Köbberling, Rainer Haag
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2025-2jf8r-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Capturing and labeling CO2 in a jar: Mechanochemical 17O-Enrichment and ssNMR study of Sodium and Potassium (bi)carbonate Salts

, Authors: Austin Peach, Nicolas Fabregue, Celia Erre, Thomas-Xavier Métro, David Gajan, Frédéric Mentink-Vigier, Faith Scott, Julien Trébosc, Florian Voron, Nicolas Patris, Christel Gervais, Danielle Laurencin
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2024-04r36-v4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Single molecule peptide synthesis without any side-chain protection using a nanopore and a sub-nanometer positioning system

, Authors: G Sampath
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2025-gsw8x-v3
 
Category: Catalysis
,
Working Paper
, Title:

Construction of sulfur stereocenters by asymmetric geminate recasting

, Authors: Arka Porey, Ramon Trevino, Sachchida Nand, Seth Fremin, Shree Krishna Dhakal, Babu Raj Dhungana, Arko Das, Vy Nguyen, William Thompson, Dylan Moran, Chandan Giri, Hadi Arman, Daniel Wherritt, Oleg Larionov
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2025-tmrg8
 
Category: Physical Chemistry
,
Working Paper
, Title:

Effect of the phenyl substituent on two-proton-coupled electron transfer between hydroquinone and superoxide radical anion

, Authors: Tatsushi Nakayama
Version undefined posted 07 April 2025
Posted
Apr 07, 2025
10.26434/chemrxiv-2025-mm7sn
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Solving an inverse problem with generative models

, Authors: John Kitchin
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-nl9gl
 
Category: Polymer Science
,
Working Paper
, Title:

Correlated exchange in recyclable polymers via multidimensional diffusion power spectra

, Authors: Sophia Fricke, Velencia Witherspoon, Jeremy Demarteau, Brett Helms, Jeffrey Reimer
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-smf79
 
Category: Materials Science
,
Working Paper
, Title:

Some features of photoelectrophysical properties of new photoconductive film composites based on methacrylic azo polymers doped by Pd complexes

, Authors: Hanna Ivanova, Dmytro Khomenko, Rostyslav Lampeka, Sergey Studzinsky, Oksana Nadtoka, Hanna Solodukha, Vitaliy Smokal, Nicolay Chuprina, Victor Kravchenko
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-ct6j2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Statistical Theory of Reactivity Based on Molecular Orbitals Participation and its Application to Organic Reactions

, Authors: Javier Oller, Paul Geerlings, Frank De Proft, Pablo Jaque
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-87jzt
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Investigating the Effect of Membrane Composition on the Selective Ammonium Transport of E. coli AmtB Membrane Proteins

, Authors: Brandon Clark, Jonathan Chou, Veronica Stafford, Franklin Lurie, Laura Dassama, William Tarpeh
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-0ksxc
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Rh(II) Catalyzed Atropisomer Selective Ring Expansion of 3-Aryl Indoles to 4-Aryl Quinolines

, Authors: Ryan Zanolini, Mariami Basilaia, Nilay Kanova Dogan, Gavin Rustin, Thomas Regganie, Noah Susskind, Yuezhi Mao, Jeffrey Gustafson
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-bv1kn
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Analyzing enzyme kinetics using a growth model

, Authors: Shruti Suresh, Vijay Prakash S
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-57c99
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Modelling the blowdown of pressure vessels

, Authors: Anders Andreasen, Carsten Stegelmann
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-00xzc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Binding Affinity of HIV-1 Protease Inhibitors: Insights from Machine Learning Models of Crystallographic Structures

, Authors: Yaffa Shalit, Inbal Tuvi-Arad
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-9xbh7
 
Category: Materials Science
,
Working Paper
, Title:

Revealing the Influence of Doping on the Electrochemical Behavior of MXene: A First-Principles Investigation

, Authors: Sruthi T, MANDIRA DAS, Vincent Mathew
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-0l0k0
 
Category: Physical Chemistry
,
Working Paper
, Title:

A DFT Study of Electronic Inductive and Resonance Effects of Substituents on Concerted Two-proton Coupled Electron Transfer between Catechol Derivatives and Superoxide

, Authors: Tatsushi Nakayama
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-475sh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Describing excited states of covalently connected crystals with cluster and embedded cluster approaches: Challenges and solutions

, Authors: Michael Ingham, Marcus Bradly, Rachel Crespo-Otero
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-spfvh
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Regio- and Stereoselective Synthesis of Nitro-fatty Acids as NRF2 Pathway Activators Working under Ambient or Hypoxic Conditions

, Authors: Daniel Chrenko, Jana Perečková, Martina Zatloukalová, Jan Vacek, Tomáš Perečko, Jiri Pospisil
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-nh099
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predicting aqueous and organic solubilities with machine learning: a workflow for identifying organic co-solvents

, Authors: Maurycy Krzyzanowski, Sirazam Munira Aishee, Nirala Singh, Bryan R. Goldsmith
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-xlt1q-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Synthesis and properties of PEDOT derivatives bearing an oligosiloxane moiety at the sidechain with a remarkably high electric conductivity by nickel-catalyzed cross-coupling polymerization

, Authors: Kota Nakano, Nagi Omae, Aika Kuwayama, Kentaro Okano, Masaki Horie, Masahiro Funahashi, Atsunori Mori
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-9cxnp-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 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2024-pzmqt-v3
 
Category: Energy
,
Working Paper
, Title:

Accelerating Aqueous Electrolyte Design with Automated Full-Cell Battery Experimentation and Bayesian Optimization

, Authors: Jackie T. Yik, Carl Hvarfner, Jens Sjölund, Erik J. Berg, Leiting Zhang
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2024-mqb6s-v4
 
Category: Materials Chemistry
,
Working Paper
, Title:

Mechanochemical Synthesis Enables Melting, Glass Formation and Glass-Ceramic Conversion in a Cadmium-based Zeolitic Imidazolate Framework

, Authors: Wen-Long Xue, Alexander Klein, Mounir El Skafi, Jan-Benedikt Weiß, Felix Egger, Hui Ding, Suresh Vasa, Christian Liebscher, Mirijam Zobel, Rasmus Linser, Jin-Chong Tan, Sebastian Henke
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-x9s5h-v2
 
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 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-kbdl0-v2
 
Category: Energy
,
Working Paper
, Title:

Virtual Characterization via Knowledge-Enhanced Representation Learning: from Organic Conjugated Molecules to Devices

, 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, Yaping Wen, Yingfeng Zhang, Haibo Ma, Zhifeng Gao, Zheng Cheng, Weinan E
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-b6n4m-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Enhancing ILThermo Reliability for Machine Learning: Statistical Resolution of Conflicted Activity Data

, Authors: Hedayat Haddadi, Adam Kloskowski
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-3lmfx
 
Category: Catalysis
,
Working Paper
, Title:

CO-Degassing in a Segmented Slug Flow Reactor Enables Continuous Linear Alcohol Formation from Alkenes using a single, non-assisted Rh-catalyst by Switching Between Hydroformylation and Aldehyde Reduction

, Authors: Arno Windisch, Peter Pey, Thomas Seidensticker
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-r5jz4
 
Category: Materials Chemistry
,
Working Paper
, Title:

Enhancing Flame Retardancy in Polypropylene Composites: A Bayesian Optimization Approach

, Authors: Eric Verret, Sophie Duquesne, Anthony Collin, Martin Stievenard
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-hx7pz
 
Category: Physical Chemistry
,
Working Paper
, Title:

Solving the Cellulose I Polymorphic Structural Riddle: Disorder in Hydrogen Bond Networks Activates Diagnostic Terahertz Dynamics

, Authors: Emily Verhaeg, Hiromichi Hoshina, Jun Kikuchi, Luca Catalano, Michael Ruggiero
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-41pll
 
Category: Energy
,
Working Paper
, Title:

Digital Correlation Analysis and Optimization of Microporous Layer Through a Machine Learning Workflow for PEMFC Applications

, Authors: Rashen Lou Omongos, Diego E. Galvez-Aranda, Francisco Fernandez, András Vernes, Alejandro A. Franco
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-fp3lv
 
Category: Energy
,
Working Paper
, Title:

Nanostructure-informed Multiscale Modeling of Degradation Effects on Proton Conductivity in Nafion® Membranes

, Authors: Xingyu Zhang, Robert Pöschl, Andreas Ennemoser, Alejandro A. Franco
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-5mh0c
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

1,2-Dihydropyrimidine Synthesis via Titanium-Mediated Multicomponent Coupling of Alkynes, Nitriles, and Aldehydes

, Authors: Rachel Dunscomb, Connor Frye, Xavier Murray, Ian Tonks
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-phj3p
 
Category: Polymer Science
,
Working Paper
, Title:

GPepT: A foundation language model for peptidomimetics incorporating non-canonical amino acids

, Authors: Yuna Oikawa, Takanori Uzawa, Francois Berenger, Noriko Minagawa, Akiko Yumoto, Hideaki Takaku, Ryo Tamura, Yoshihiro Ito, Koji Tsuda
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-q5347
 
Category: Energy
,
Working Paper
, Title:

Technoeconomic Insights into Metal Hydrides for Stationary Hydrogen Storage

, Authors: Xinyi Wang, Peng Peng, Matthew Witman, Vitalie Stavila, Mark Allendorf, Hanna Breunig
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2024-gwrzq-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Designing Molecular Qubits: Computational Insights into First-Row and Group 6 Transition Metal Complexes

, Authors: Arturo Sauza-de la Vega, Andrea Darù, Stephanie Nofz, Laura Gagliardi
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-3tg1x-v3
 
Category: Chemical Engineering and Industrial Chemistry
,
Review
, 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 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-t0dzp-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

In Sample pH Measurement by 31P Phosphate NMR

, Authors: David Pantoja-Uceda, Douglas Laurents
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-kmpwh
 
Category: Analytical Chemistry
,
Working Paper
, Title:

ShimNet: A neural network for post-acquisition improvement of NMR spectra distorted by magnetic-field inhomogeneity

, Authors: Sylwia Jopa, Marek Bukowicki, Alexandra Shchukina, Krzysztof Kazimierczuk
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-dx4m0
 
Category: Materials Science
,
Working Paper
, Title:

Cluster-Graph Fingerprinting: A Framework for Quantitative Analysis of Machine-Learned Interatomic Model Training and Simulation Data

, Authors: Benjamin Laubach, Rebecca Lindsey
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-vr0cs
 
Category: Physical Chemistry
,
Working Paper
, Title:

Unlocking Neptunium(IV) Aqueous Chemistry via Polyoxometalate-Mediated Reduction and Stabilization

, Authors: Ashley Hastings, Ian Colliard, Derrick Kaseman, Christopher Colla, Gauthier Deblonde
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-v43t2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

From Solution to Gas Phase: Revealing Ligand-Dependent Confor-mations of Ribonuclease A with Tandem-Trapped Ion Mobility Spectrometry

, Authors: Fanny Liu, Mengqi Chai, Tianming Qu, Tyler Cropley, Lianqing Zheng, Wei Yang, Christian Bleiholder
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-l5c0z
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Mapping the L-tryptophan Capped Copper Nanocluster Mediated Binding and Targeted pH-Responsive Release of Doxorubicin via Fluorescence Resonance Energy Transfer (FRET)

, Authors: Aarya ., Anna Sebastian, Kavya P., Indrajit Bhattacharjee, Abhishek S. Shekhawat, Bibhu Ranjan Sarangi, Supratik Sen Mojumdar
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-w1n6m
 
Category: Catalysis
,
Working Paper
, Title:

Achieving versatile Cu-catalyzed multicomponent 1,1-aminosilylation reactions from feedstock reagents

, Authors: Leonel Jimenez Barrios, Manuel Manzanares, Melissa Zamora, Erik Romero
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-zxd32
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Design of CO2-philic Molecular Units with Large Language Models

, Authors: Konstantinos Vogiatzis
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-kg3r1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Lattice free energies of molecular crystals using normalizing flow

, Authors: Edgar Olehnovics, Yifei Michelle Liu, Nada Mehio, Ahmad Y Sheikh, Michael Shirts, Matteo Salvalaglio
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-92x2f
 
Category: Organic Chemistry
,
Working Paper
, Title:

Lewis Acid-Mediated Intermolecular [2π+2σ] Cycloaddition Between Enol Ethers and Bicyclo[1.1.0]butanes

, Authors: Shi-Wu Li, Shijie Zhu, Yukun Meng
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-w835z
 
Category: Materials Chemistry
,
Working Paper
, Title:

Surface Oxidation of Transition Metal Nitrides

, Authors: Ji Liu, Jean Pierre Glauber, Julian Lorenz, Detlef Rogalla, Corinna Harms, Anjana Devi, Michael Nolan
Version undefined posted 08 April 2025
Posted
Apr 08, 2025
10.26434/chemrxiv-2025-pxp49
 
Category: Materials Science
,
Working Paper
, Title:

Agentic Assistant for Material Scientists

, Authors: Ruozhu Feng, Yangang Liang, Tianzhixi Yin, Peiyuan Gao, Wei Wang
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-d7c7m
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Energetics of Carboxylate-Metal Bonds in Polymetallic Rings

, Authors: Niklas Geue, Tim Renningholtz, George F. S. Whitehead, Grigore A. TImco, Cristina Trujillo, Perdita E. Barran, Richard E. P. Winpenny
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-plvxm
 
Category: Physical Chemistry
,
Working Paper
, Title:

Fouling Resistant Nanofiltration Membranes From Self-Assembled Quaternary Ammonium Monomers

, Authors: Junkyu Hwang, Na Kyung Kim, Chinedum Osuji
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-2f3m9
 
Category: Physical Chemistry
,
Working Paper
, Title:

Ion Specific Effects on the Rheology of Cellulose Nanofibrils in the Presence of Salt

, Authors: Ravisara Wattana, Daehwan Park, Chinedum Osuji
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-jrcmr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Constructing Accurate Potential Energy Surfaces with Limited High-Level Data Using Atom-Centered Potentials and Density Functional Theory

, Authors: Mahsa Nazemi Ashani, Alberto Otero-de-la-Roza, Gino A. DiLabio
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-3h5p5
 
Category: Materials Science
,
Working Paper
, Title:

Fast potassium ion transport in sub-1 nm pores of self-assembled polymer membranes derived from linoleic acid

, Authors: Christopher Johnson, Ruiqi Dong, Chinedum Osuji
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-l9qpl
 
Category: Energy
,
Working Paper
, Title:

Evaluating and Interpreting the Predictive Power of Features in Battery Lifetime Prediction

, Authors: Xiao Cui, Shijing Sun, William Chueh
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-pn40x
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Mitigation of indoor air pollution from air cleaners using a catalyst

, Authors: Rebecca Mesburis, Madison Rutherford, Anne V. Handschy, Douglas A. Day, Melissa A. Morris, Anna C. Ziola, Zhe Peng, Joost de Gouw, Jose L. Jimenez
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-4qx6s
 
Category: Organic Chemistry
,
Working Paper
, Title:

Selective Cycloaddition Reactions of Sulfo-Biginelli Derived 1,2,6-Thiadiazines

, Authors: Clare Hill, Michael Sambor, Peter Wipf
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-hxh9h
 
Category: Materials Chemistry
,
Working Paper
, Title:

Molecular simulation of CO2 and H2O adsorption/deformation on model cement materials

, Authors: Carlos Nieto-Draghi, Theodorus De Bruin, Kateryna Voronetska
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-vm9n2
 
Category: Polymer Science
,
Working Paper
, Title:

Ultrasmall Poly-L-Lysine Nanoparticles

, Authors: Thu Phuong Le, Joachim Kohlbrecher, Paula Malo de Molina
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-nzp8j
 
Category: Organic Chemistry
,
Working Paper
, Title:

Designer tetrazine probes for chemical labeling of isocyanide-containing natural products

, Authors: Annika E. Esch, Dana C. Schneider, Alena Strüder, Gabriel Castro-Falcon, Giovanni Andrea Vitale, Maximilian Knab, Grant S. Seiler, Tadeusz F. Molinski, Daniel Petras, Evi Stegmann, Heike Brötz-Oesterhelt, Chambers C. Hughes
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-kng85
 
Category: Organic Chemistry
,
Working Paper
, Title:

Disubstituted fluorocyclopropanes for 2-heterosubstituted electron-rich indolizine synthesis

, Authors: Angelina Bobrova, Maxim A. Novikov, Julia V. Burykina, Konstantin P. Trainov, Yury V. Tomilov
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-3npnd
 
Category: Nanoscience
,
Working Paper
, Title:

Photo-induced and Thermal Bistability of Spin Crossover Nano-particles

, Authors: Nadeem Natt, Benjamin Powell
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-tgqb3
 
Category: Catalysis
,
Working Paper
, Title:

Interfacial Proton-Transfer Kinetics Using Model Tungsten Oxide Thin Films

, Authors: Dwaipayan Roychowdhury, Nick D’Antona, Yang Zhao, Yogesh Surendranath, Veronica Augustyn, Paul Kempler, Shannon Boettcher
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-mh3bf
 
Category: Organic Chemistry
,
Working Paper
, Title:

How London Dispersion Affects Intrinsic Reactivity

, Authors: Nilangshu Mandal, Guanqi Qiu
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-xxmcd
 
Category: Materials Chemistry
,
Working Paper
, Title:

Strong Magnetic Exchange Coupling of a Dibenzo-fused Rhomboidal Nanographene and its Homocoupling with Tunable Periodicities on a Metal Surface

, Authors: Ana Barragán, Goudappagouda -, Manish Kumar, Diego Soler-Polo, Elena Pérez-Elvira, Andrés Pinar Solé, Alba García-Frutos, Zhiqiang Gao, Koen Lauwaet, José M. Gallego, Rodolfo Miranda, David Écija, Pavel Jelínek, Akimitsu Narita, José I. Urgel
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-l3hxv
 
Category: Physical Chemistry
,
Working Paper
, Title:

On the retrieval of genuine ultraviolet liquid-microjet photoelectron spectra

, Authors: Edoardo Simonetti, Helen Fielding
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-1hvbm
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Advanced computational methods in protein simulations — A case study of enhanced sampling applied to membrane transporters

, Authors: Jonathan Colburn, Simon Lichtinger, Philip Biggin
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-1r6sv
 
Category: Materials Chemistry
,
Working Paper
, Title:

Glutathione-Nucleotide Supramolecular Hydrogels with Intrinsic Antiviral, Antibacterial, and Anticancer Activities

, Authors: Tridib K. Sarma, Vidhi Agarwal, Vaishali Saini, Aditya Prasun, Nidhi Varshney, Amrita Chakraborty, Hem Chandra Jha
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-756b5
 
Category: Nanoscience
,
Working Paper
, Title:

Cost-efficient folding of functionalized DNA origami nanostructures via staple recycling

, Authors: Emilia Tomm, Guido Grundmeier, Adrian Keller
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-428nh
 
Category: Catalysis
,
Review
, Title:

The role of Anions and Additives in Electrochemical CO2 Reduction

, Authors: Katharina Trapp, Jimun Yoo, Maria R. Lukatskaya
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-r530d
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Exploring a Druggable Hydrophobic Tunnel in the 5-HT2A Receptor with Potent Phenethylamines

, Authors: Icaro A. Simon, Eline Pottie, Kasper Harpsøe, Anders A. Jensen, Jesper L. Kristensen, Christophe P. Stove, Christian B. M. Poulie
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-s9rhl
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Preorganized electric fields in voltage-gated sodium channels

, Authors: Yi Zheng, Taoyi Chen, Valerie Vaissier Welborn
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2024-cm35v-v2
 
Category: Materials Science
,
Working Paper
, Title:

ZnGa₂Te₄ Thin-Film Photocathodes for Photoelectrochemical CO₂ Reduction

, Authors: Shaham Quadir, Yungchieh Lai, Melissa Gish, John Mangum, Wayne Zhao, Ruo Xi Yang, Mona Abdelgaid, Christopher Muzzillo, Kristin Persson, Joel Haber, Sage Bauers, Andriy Zakutayev
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-0g7pt
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computationally efficient DFT-based sampling of ion diffusion in crystalline solids

, Authors: Hannes Gustafsson, Fabian Schwarz, Thijs Smolders, Senja Barthel, Amber Mace
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2024-2bmxc-v2
 
Category: Energy
,
Working Paper
, Title:

Beyond Lithium Lanthanum Titanate: Metal-Stable Hafnium Perovskite Electrolytes for Solid-State Batteries

, Authors: Ahmed Biby, Basant Ali, Charles Musgrave
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-t9njm-v3
 
Category: Energy
,
Working Paper
, Title:

A transition-metal-and-solvent-free dual-graphite battery for grid-scale energy storage

, Authors: Minh Canh Vu, Hrishikesh Srinivasan, Priyadarshini Mirmira, Emily Doyle, Reginaldo Gomes, Chibueze Amanchukwu
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-lhxgk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Automated Annotation of Sites of Metabolism from Biotransformation Data

, Authors: Roxane Axel Jacob, Angelica Mazzolari, Johannes Kirchmair
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-wrjm9-v2
 
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 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-77hg5-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Spring-Like Behavior in [8]Helicene Diimides: How Helical Pitch Governs Optical Anisotropy and Electronic Conjugation

, Authors: Fridolin Saal, Vincenzo Brancaccio, Krzysztof Radacki, Holger Braunschweig, Prince Ravat
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-m6825-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Hydrogen Bonds under Electric Fields with Quantum Accuracy

, Authors: Alessandro Amadeo, Marco Francesco Torre, Klaudia Mràzikovà, Franz Saija, Sebastiano Trusso, Jing Xie, Matteo Tommasini, Giuseppe Cassone
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-v69sh-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Discriminant Analysis Optimizes Progress Coordinate in Weighted Ensemble Simulations of Rare Event Kinetics

, Authors: Praveen Ranganath Prabhakar, Dhiman Ray, Ioan Andricioaei
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2024-l8tpq-v2
 
Category: Catalysis
,
Working Paper
, Title:

Optimising Bromination of Phenols: Investigating the Role of pH and Oxidizer in Electrophilic Substitution Reaction

, Authors: Hamdan Malani
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-xfstq
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Reaction-based Ratiometric Sensors for Imaging Bio-Analytes in Living Cells Using Spontaneous Raman Scattering

, Authors: Sujit Kumar Das, Heqi Xi, Itsuki Yamamoto, Katsumasa Fujita, Ankona Datta
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-j5k0s
 
Category: Materials Chemistry
,
Working Paper
, Title:

Impact of Crystal Structure on the Thermoelectric Properties of n-Type SrTiO3

, Authors: Alveena Khan, Joseph Flitcroft, Jonathan Skelton
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-0nhsj
 
Category: Materials Chemistry
,
Working Paper
, Title:

Ubiquitous Chiral Symmetry Breaking of Conjugated Polymers via Liquid-Liquid Phase Separation

, Authors: Zhuang Xu, Ziming Wang, Rui Zhang, Archana Verma, Justin S. Neu, Priyotosh Bairagya, Sanghyun Jeon, Alec M. Damron, Joshua M. Rinehart, Justine S. Wagner, Sina Sabury, Xuyi Luo, Anna M. Österholm, Jianguo Mei, Jeffrey S. Moore, Wei You, John R. Reynolds, Nicholas E. Jackson, Ying Diao
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-l8kj7
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Reaction Exploration Reveals Strong Kinetic Filtering in Li-Ion Battery Electrolyte Degradation

, Authors: Hsuan-Hao Hsu, Tianfan Jin, Brett Savoie
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-xmhjg
 
Category: Materials Chemistry
,
Working Paper
, Title:

Electrochemical Generation of Chlorine and Hydrogen from Waste Poly(vinyl chloride)

, Authors: Bertrand Neyhouse, Grace Cook, Rahul Jha, Anne McNeil
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-x0922
 
Category: Nanoscience
,
Working Paper
, Title:

An Integrated Plasmonic Sensing Array for Chemical Fingerprinting and Flavour Profiling in Beverages and Other Liquids

, Authors: Justin Sperling, Daniel Osbourne, Badri Aekbote, Anthony Perri, Rebecca Setford, Hanyu Gao, Liam Wilson, Chad Sipperley, Rudolf Schick, Caroline Gauchotte-Lindsay, William Peveler, Alasdair Clark
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-dd7tv
 
Category: Nanoscience
,
Working Paper
, Title:

Orthogonal investigation at single-particle and ensemble levels uncovers lipoprotein-extracellular vesicle binding

, Authors: Angelo Musicò, Roberto Frigerio, Karl Normak, Sabrina Scolari, Alessandro Gori, Paolo Arosio, Annalisa Radeghieri, Lucia Paolini, Irantzu Llarena, Sergio Moya, Andrea Zendrini, Paolo Bergese
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-x10p3
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Bioselective Materials

, Authors: Sanjukta Mohan, Debasish Mishra
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-r4fc9
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Mitochondria-targeting abasic site-reactive probe (mTAP) enables the manipulation of mitochondrial DNA repair and turnover

, Authors: Anal Jana, Yu-Hsuan Chen, Linlin Zhao
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-0nstw
 
Category: Polymer Science
,
Working Paper
, Title:

Suppression of macroscopic phase separation in polymer blends confined within the interstitial pores of dense nanoparticle packings

, Authors: Trevor Devine, Dean DeLongchamp, Daniel Sunday, Lilin He, Robert Riggleman, Daeyeon Lee
Version undefined posted 09 April 2025
Posted
Apr 09, 2025
10.26434/chemrxiv-2025-s0sdh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Kinetic predictions for SN2 reactions using the BERT architecture: Comparison and interpretation.

, Authors: Chloe Wilson, María Calvo, Stamatia Zavitsanou, James Somper, Ewa Wieczorek, Tom Watts, Jason Crain, Fernanda Duarte
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-0ln4g-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Utilizing Single-Crystalline Transformations for Precise Atom Placement in Multicomponent Cluster-Based Coordination Networks

, Authors: Linfeng Chen, Erika Samolova, Mingjie Xu, Hang Yin, Hengchuan Zhang, Milan Gembicky, Alina Schimpf
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-pl39w
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Photo/Thermally Induced Reversible (De-)Coordination of the Perfluorinated Cp* Ligand in Metallocenes

, Authors: Robin Sievers, Nick Hartmann, Paulin S. Riemann, Tim-Niclas Streit, Moritz Malischewski
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-b52hw
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Covalent Modification of Glutamic Acid Inspired by HaloTag Technology

, Authors: Herbert Waldmann, Ruirui Zhang, Jie liu, Raphael Gasper, Petra Janning
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-70x40
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Accelerating Biotherapeutics Discovery: Blueprint for a Universal LC-MALDI-MS Offline Approach

, Authors: Elizabeth Bayne, Zhuo Gao, Yuan Jiang, Raffeal Bennett, Erik Regalado, Gregory Pirrone, Alexey Makarov
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-q06nv
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Exploring the Synthesis of a Rare-Earth Cluster-Based Metal–Organic Framework Using Alternative Yttrium(III) Precursors

, Authors: Hudson A. Bicalho, Isabella Lopez-Delgado, Clara V. Diniz, Zoey Davis, Ashlee J. Howarth
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-lfsr0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Benchmarking Classical Molecular Dynamics Simulations for Computational Screening of Lithium Polymer Electrolytes

, Authors: Jurgis Ruza, Pablo Leon, KyuJung Jun, Jeremiah Johnson, Yang Shao-Horn, Rafael Gomez-Bombarelli
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-q4822-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Modeling Oxidative Dehydrogenation of Propane with Supported Vanadia Catalysts Using Multireference Methods

, Authors: Mukunda Mandal, Matthew R. Hermes, Fabian Berger, Joachim Sauer, Laura Gagliardi
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-4r3vx
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Shamma Jabeen Proma, Biswajit Biswas, Mohamed Yaseen Noor, Heather C. Allen
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2024-sfk57-v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Ion Dynamics and Polarizations in Simulated Nanopore under Alternating Current Controls

, Authors: Zicheng Yang, Nick D’Antona, Shannon W. Boettcher, Niya Sa
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-zh5x4
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Multiscale Investigation of a Cation Water Exchange Mechanism for Reversible K+ Insertion into Prussian Blue Analogs

, Authors: Saida Cora, Vincent Briselli, Caitlyn M. Cannan, Joel Gardner, Paul A. Kempler, Veronica Augustyn, Shannon Boettcher, Yogesh Surendranath, Niya Sa
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-99pz9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Improved Solubility Predictions in scCO2 Using Thermodynamics-Informed Machine Learning Models

, Authors: Dmitriy Makarov, Nikolai Kalikin, Yury Budkov, Pavel Gurikov, Sergey Kruchinin, Abolghasem Jouyban, Michael Kiselev
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-17w5j-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Precision-Controlled Single-Molecule Piezoelectric Devices

, Authors: Yutian Zhang, Jin Qiu, Rui Wang, Xuanying Chen, Qi Zou, He Tian
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-bq360
 
Category: Analytical Chemistry
,
Review
, Title:

Carbon Quantum Dots Prepared by Hydrothermal Method for Drug Delivery, Photocatalysis, and Bioimaging Applications

, Authors: Sarmistha Panigrahi
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-w41l7
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

MolSculptor: a diffusion-evolution framework for multi-site inhibitor design

, Authors: Yanheng Li, Xiaohan Lin, Yize Hao, Jun Zhang, Yi Qin Gao
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-v4758
 
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 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-4mbsk-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Binding Free Energy Calculations for Bromodomain Ligands: A Binding Affinity Tool-Based Approach

, Authors: Jetmir Haxhija, Marius Amann, Stefan Günther, Thorsten Koslowski
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-17m5v
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photochemical arylation reactions mediated by a terpyridine cobalt complex

, Authors: Alexander Erhard, Benjamin Falge, Felice Arp, Jesús Lucia Tamudo, Thomas Rittner, Enrico Tapavicza, Patrick Nuernberger, Robert Wolf
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-xsbdp
 
Category: Materials Science
,
Working Paper
, Title:

Mechanically Robust, Thermally Stable, and Fully Bio-Sourced Eutectogel Electrolytes for MXene-based Flexible Supercapacitor

, Authors: Omish Sethi, Akshidha Singla, Gagandeep Singh, Kanica Sharma, Iqbal Singh, Aman Mahajan, Ashwani Kumar Sood, Tejwant Singh KANG
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-97fsb
 
Category: Materials Science
,
Working Paper
, Title:

Standardized Electrochemical Characterization of Conductive Hydrogels

, Authors: Rachel E. Daso, Robert Posey, Helena Garza, Andrea Perry, Claire Petersen, Annemarie C. Fritz, Jonathan Rivnay, Joshua Tropp
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-6n1bn
 
Category: Physical Chemistry
,
Working Paper
, Title:

Unsupervised classification of local clathrate hydrate structures

, Authors: Xinrui Cai, Alberto Striolo, Matteo Salvalaglio
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-77q38
 
Category: Nanoscience
,
Working Paper
, Title:

Nitrogen doping of confined carbyne

, Authors: Clara Freytag, Christin Schuster, Weili Cui, Nikos Tagmatarchis, Rubén Cantón-Vitoria, Lei Shi, Emil Parth, Kazuhiro Yanagi, Paola Ayala, Thomas Pichler
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-hhsdw
 
Category: Materials Chemistry
,
Working Paper
, Title:

Impact of Octahedral Aluminium Sites on Guest Molecule Adsorption in Zeolites: A Computational Study of 5-Fluorouracil in Zeolite FAU

, Authors: Michael Fischer
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-bkwp1-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Scaling Laws for Electroosmotic Flow of Power-Law Fluids in Fractal Branching Networks

, Authors: Ashish Garg
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-17fzm
 
Category: Physical Chemistry
,
Working Paper
, Title:

Sustained formation, movement and destruction of complex coacervates in a waste-less system driven by electricity

, Authors: Svetlana Samokhvalova, Kalliopi Fourli, Luis Calahorra Río, Guillermo Monreal Santiago
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-k4b3x
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Understanding m/z range settings for MS/MS scans: a case study with intact glycopeptides

, Authors: Tim Veth, Kathryn Kothlow, Nicholas Riley
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-6wsqc
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Self-supervised learning of molecular representations from millions of tandem mass spectra using DreaMS

, Authors: Roman Bushuiev, Anton Bushuiev, Raman Samusevich, Corinna Brungs, Josef Sivic, Tomáš Pluskal
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2023-kss3r-v4
 
Category: Catalysis
,
Working Paper
, Title:

1,2-Aminosulfonylation of Alkenes via Photoexcited Cu(I)- Sub-strate Complex: A Three-Component Coupling Approach

, Authors: Prithwa Das, Marco A. Henriquez, Camilo Verdugo, Alan R. Cabrera, Oliver Reiser
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-c8mdb-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantification of the basis set error for molecules in strong magnetic fields and general orientation

, Authors: Raunak Farhaz, Florian A. Bischoff, Simon Blaschke, Stella Stopkowicz
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-zw2bz
 
Category: Catalysis
,
Working Paper
, Title:

Deazaflavin-Catalyzed Arylation of White Phosphorus with Aryl Bromides and Chlorides

, Authors: Jannes Rückel, Tetiana Pavlovska, Martin Gawron, Radek Cibulka, Robert Wolf
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-v1pj9
 
Category: Polymer Science
,
Working Paper
, Title:

Crosslinking 1,4-Polybutadiene via Allylic Amination: A New Strategy for Deconstructable Rubbers

, Authors: Mercie Hodges, Ana Paula Kitos Vasconcelos, Laura Reed, Matthew Golder
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-z20h3
 
Category: Catalysis
,
Working Paper
, Title:

Green-light Cerium Photocatalysis enabled by Pyridine N-oxide Ligands

, Authors: Nicolas Mueller, Jessica Stahl, Julia Stoiber, Burkhard Koenig
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-1g91p
 
Category: Materials Chemistry
,
Working Paper
, Title:

A multi-objective platform for autonomous targeting and optimization of colloidal quantum dots

, Authors: Neal Munyebvu, Steven Dunn, Philip Howes
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-776bz
 
Category: Catalysis
,
Working Paper
, Title:

Contrary to Popular Belief, B2pin2 is Not Air Stable

, Authors: Wesley Hatcher, Satheesh Vanaparthi, Michael Young, Erik Romero
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-rxj84
 
Category: Materials Science
,
Working Paper
, Title:

Optimizing mixtures of metal–organic frameworks for robust and bespoke passive atmospheric water harvesting

, Authors: Charles Harriman, Qia Ke, Thijs Vlugt, Ashlee Howarth, Cory Simon
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-k4v52
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A consistent set of thermophysical properties of methane curated with machine learning

, Authors: Matheus Maximo-Canadas, Rubens Caio Souza, Julio Cesar Duarte, Jakler Nichele, Leonardo Santos de Brito Alves, Luis Octavio Vieira Pereira, Ligia Gaigher Franco, Itamar Borges Jr
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2024-gthhs-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Programmable Hydrogels by Combining Persistent and Transient Dynamic Bonds

, Authors: Chamoni W. H. Rajawasam, Nirob K. Saha, Corvo Tran, Sophia M. Costantino, Michael Weeks, Kathleen McCoy, Jessica L. Sparks, C. Scott Hartley, Dominik Konkolewicz
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-mhl4g
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

BigSolDB 2.0: a dataset of solubility values for organic compounds in organic solvents and water at various temperatures

, Authors: Lev Krasnov, Dmitry Malikov, Marina Kiseleva, Sergei Tatarin, Stanislav Bezzubov
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-nq0gr-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Fragmentation of deprotonated plumeran indole alkaloids by electrospray ionization tandem mass spectrometry

, Authors: Yan Robles, Ricardo Vessecchi, Ivo Vieira, Raimundo Braz-Filho, Antônio Crotti
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-n8s5s-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

High throughput tight binding calculation of electronic HOMO-LUMO gaps and its prediction for natural compounds

, Authors: Sascha Thinius
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-c51jx-v2
 
Category: Catalysis
,
Working Paper
, Title:

Ligand Controlled Regioselectivities in C–H Activation - A Case Study on Approaches for the Rationalization and Prediction of Selectivities

, Authors: Fritz Deufel, Manuel van Gemmeren
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-f723q-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Navigating the Electronic Grand Potential Surface with Analytical Nuclear Derivatives of Grand-Canonical Density-Functional Theory

, Authors: Yichi ZHANG, Ka Lok Chan, Fu Kit Sheong
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2023-gp81w-v5
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Fluorescence Quenching Properties and Bioimaging Applications of Readily Accessible Blue to Far-Red Fluorogenic Triazinium Salts

, Authors: Veronika Šlachtová, Daniel Bím, Krisztina Németh, Eliza Barańska, Simona Bellová, Martin Dračínský, Rastislav Dzijak, Péter Kele, Tomáš Slanina, Milan Vrabel
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-dcpf1-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Polymorph-induced reducibility and electron trapping energetics of Nb and W dopants in TiO2

, Authors: Amit Chaudhari, Andrew Logsdail, Andrea Folli
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-k90kd-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Composite hydrogels of phenylalanine dipeptides with trivalent metal cations

, Authors: Vanessa Jerschabek, Chife Fidelis, Melissa Kemesies, Jonas Volmer, Anna Roth, Christian Schwieger, Haleh Hashemi-Haeri, Dariush Hinderberger
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-fwqng-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Ultrathin surface-attached hydrogel coating for potential reversible nanogluing of implants

, Authors: Laura Finck, Valentin Hagemann, Nina Ehlert, Sebastian Polarz, Henning Menzel, Jana Schwieger, Verena Scheper
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2024-jrf94-v3
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Photolysis at the Speed of Light: Chemical Free Degradation of Trace Organic Contaminants by Bespoke Photolysis Using High Intensity UV LEDs

, Authors: Jessica L. Bennett, Sean A. MacIsaac, Jin Li, Metyn B. Rehman, Rae E. Fitzgerald, Amina K. Stoddart, Graham A. Gagnon
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-lmb6l
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Machine Learning-Assisted Parameter Dataset Establishment and Query System Design of the “POSTParamQuery” Web Application within the Preferential Occupancy Site Theory (POST) Framework: Practical Applications in Doped Luminescent Materials

, Authors: ling li, Xiaoguang Liu
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-bg7l8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Understanding cation and surface charging effects at electrified interfaces using neural network interatomic potentials

, Authors: Jiawei Guo, Marcos Calegari Andrade, Christopher Hahn, Ambarish Kulkarni, Nitish Govindarajan
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-076cz
 
Category: Polymer Science
,
Working Paper
, Title:

Synthesis of high glass transition temperature (meth)acrylic polymers bearing norbornadiene dimer via Lewis pair polymerization

, Authors: Miona Iwai, Shin-ichi Matsuoka
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-741q2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Concurrent formation of ice network within mineral colloids with suppressed volume expansion

, Authors: Hongkun LI, YUNCHEN LONG, JUNDA SHEN, XINXUE TANG, JIAHUA LIU, CHONG WANG, BINBIN ZHOU, BO LI, JING ZHONG, xiao ma, JIAN LU, YANG YANG LI
Version undefined posted 10 April 2025
Posted
Apr 10, 2025
10.26434/chemrxiv-2025-tfbtx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Revolutionizing Spectroscopic Analysis Using Sequence-to-Sequence Models I: From Infrared Spectra to Molecular Structures

, Authors: Ethan French, Xianqi Deng, Siqi Chen, Cheng-Wei Ju, Xi Cheng, Lijun Zhang, Xiao Liu, Hui Guan, Zhou Lin
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-n4q84
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Steric Control in Low-Valent Mn Diamide Complexes: Contrasting Magnesium and Manganese in N₂ and Benzene Activation

, Authors: Siad Wolff, Matthew J. Evans, Thayalan Rajeshkumar, Dat. T. Nguyen, Konstantin B. Krause, Christian Herwig, Laurent Maron, Cameron Jones, Christian Limberg
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-3wss3
 
Category: Materials Science
,
Working Paper
, Title:

Amplification of photochemical chiroptical activity of chiral gold nanocubes

, Authors: Shashank K. Gahlaut, Oscar Avalos Ovando, Ryeong Myeong Kim, Ridwan Hussein, Sabrina Juergensen, Stephanie Reich, Alexander O. Govorov, Ki Tae Nam, Ilko Bald
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-dk8bj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Unraveling the Role of Counter-Cations in the Pd-Catalyzed Carboxylic Acid C-H Activation

, Authors: Zhewei Li, Yanhui Tang, Ming Lei
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-hcpqj
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Generative protein design meets synthetic porphyrin assembly

, Authors: Hiroaki Inaba, Hiroki Onoda, Takayuki Uchihashi, Atsunori Oshima, Osami Shoji
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-5xfm8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Class of Carbon Allotropes: One-Dimensional Interlocked Carbon Chains

, Authors: Quanjie Zhong
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-3gk9f
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Repurposing a conventional oil refinery for biomass processing to aviation fuel: process design and techno-environmental evaluation for a real operating plant

, Authors: Valeria González, Alejandro Pedezert, Lucia Pittaluga, Soledad Gutierrez, Roberto Kreimerman, Ana Inés Torres
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-1f1qk
 
Category: Chemical Education
,
Working Paper
, Title:

A 3–D Printed Millifluidic Reactor for Continuous Flow Photocatalysis in the Teaching Laboratory

, Authors: Ryan Snyder, Alan Wortman, Yue Xin, Laura Penabad, Lauren Rich, Corinna Schindler, Robert Kennedy, Corey Stephenson
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-4876z
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Data-driven Coarse-Graining with Simple Functional Forms

, Authors: Dylan Fortney, Brett Savoie
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-k3lng
 
Category: Catalysis
,
Working Paper
, Title:

Synthesis of a library of bifunctional N-heterocyclic carbene ligand precursors with hydrogen bond donor subunits

, Authors: Dimitrios-Ioannis Tzaras, Maximilian Voigtländer, Birte Zimmermann, Tobias Rüffer, Teichert Johannes
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-570l9
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Assessing Campylobacter jejuni Extracellular Vesicle-Host Interaction Using a Microfluidic Platform with Caco-2 Spheroides-on-Chip

, Authors: Silvia Tea Calzuola, Debora Pinamonti, Francesco Rizzotto, Jeanne Malet-Villemagne, Céline Henry, Christine Péchaux, Jean-Baptiste Blondé, Emmanuel Roy, Marisa Manzano, Goran Lakisic, Sandrine Truchet, Jasmina Vidic
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2024-jf41x-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Rhenium-Selenido Corroles: Reflections on 5d Metalloporphyrins and Metallocorroles as Triplet Emitters and Photosensitizers

, Authors: Abraham Alemayehu, Jeanet Conradie, Simon Larsen, Bjørn Cicerôn Lukas Pérez, Nicholas S. Settineri, Abhik Ghosh
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-k12gb
 
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 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-3lrwh-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

On the Reproducibility of Free Energy Surfaces in Machine-Learned Collective Variable Spaces

, Authors: Florian M. Dietrich, Matteo Salvalaglio
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-g6q8f-v3
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Methodological considerations for anticipating wildfire ash-associated organic carbon changes in water supplies

, Authors: Soosan Bahramian, Fariba Amiri, Uldis Silins, William B. Anderson, Mike Stone, Monica B. Emelko
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-gbt98-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accurate and Affordable Simulation of Molecular Infrared Spectra with AIQM Models

, Authors: Yi-Fan Hou, Cheng Wang, Pavlo O. Dral
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2024-r5prt-v2
 
Category: Energy
,
Working Paper
, Title:

Electrosorption-Induced Deformation of Nanoporous Carbons: Solvation Pressure from Molecular Dynamics and Continuum Theory

, Authors: Andrei Kolesnikov, Patrick Huber, Michael Fröba, Gennady Gor
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-bgh6n
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

C=O and C=S bond activation by an annulated 1,4,2-diazaborole

, Authors: Vignesh Pattathil, Conor Pranckevicius
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-d7wzj
 
Category: Materials Chemistry
,
Working Paper
, Title:

Low-Temperature Oxidation of Simulated Diesel Exhaust Catalyzed by Polyoxovanadate Clusters Stabilized in the Metal-Organic Framework NU-1000

, Authors: Qin Liu, Zhenhao Hou, Yanghong Yu, Zhihengyu Chen, Yucheng Huang, Chuanqiang Wu, Haofan Yang, Wentuan Bi, Karena W. Chapman, Joseph T. Hupp
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-f87x3-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Mechanistic study of the light-initiated generation of free diazoalkanes: Towards photo-orthogonal synthesis

, Authors: Ferdinand L. Pointner, Jonas Poll, Elina K. Taskinen, Vincent George, Tristan Ruff, Florian Rott, Gabriel Mayer, Niklas Gessner, Roger-Jan Kutta, Burkhard König, Patrick Nuernberger, Christian Ochsenfeld, Regina de Vivie-Riedle
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-n2fzl
 
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 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-zztcc-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure-Based Discovery of a Cryptic Druggable Pocket in TP53 C238Y: Implications for Targeted Therapy

, Authors: hoosdally shakeel
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-29bnr-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Optimizing Absolute Binding Free Energy Calculations for Production Usage

, Authors: Zhiyi Wu, Gerhard Koenig, Stefan Boresch, Benjamin Cossins
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-q08ld-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

AIQM2: Organic Reaction Simulations Beyond DFT

, Authors: Yuxinxin Chen, Pavlo O. Dral
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2024-j8pxp-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Dual Organelle Targeting for Intra-Organelle Click: Mitochondria and Endoplasmic Reticulum-Directed Benzothiophene-Fused Cycloalkyne Probes

, Authors: Aleksandra A. Vidyakina, Sergey A. Silonov, Alexander Y. Ivanov, Elena A. Shpakova, Mia D. Kim, Ekaterina P. Podolskaya, Alexey S. Gladchuk, Irina A. Balova, Stefan Bräse, Natalia A. Danilkina
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-hxm34-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Membrane-anchored polyproline provides protein-like multimerization, controlled permeability and release from lipid vesicles

, Authors: Rosanna Le Scouarnec, Emmanuel Ibarboure, Lena Léna Alembik, Sébastien Lecommandoux, Jeanne Leblond Chain, Colin Bonduelle
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-wkpfs-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Orbital Optimization with Spin-unrestricted and Projected Geminals Reference

, Authors: Agnes Szabados, Zsuzsanna É. Mihálka, Péter Surján
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-zt7ks-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Role of Active Site Residues and Weak Noncovalent Interactions In Substrate Positioning in N,N-Dimethylformamidase

, Authors: Clorice Reinhardt, David Kastner, Heather Kulik
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-mkrnn-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Charge-based molecular separation using conical nanopores in SiO2 membranes

, Authors: Nahid Afrin, Shankar Dutt, Alexander Kiy, Vincent Craig, Maria Eugenia Toimil-Molares, Patrick Kluth
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-b0sq1-v2
 
Category: Chemical Education
,
Working Paper
, Title:

Communicating Chemistry Innovation to the Public

, Authors: Rosaria Ciriminna, Rafael Luque, Cristina Della Pina, Mario Pagliaro
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2024-rllrl-v2
 
Category: Materials Science
,
Working Paper
, Title:

Controlling Metal-Organic Framework Crystallization via Computer Vision and Robotic Handling

, Authors: Kai Xiang Chong, Qusai Alsabia, Zuyang Ye, Andrew McDaniel, Douglas Baumgardner, Dianne Xiao, Shijing Sun
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-nq31g
 
Category: Materials Science
,
Working Paper
, Title:

Soft Photo-Ionotronics

, Authors: Xu Liu, Steven Adelmund, Shahriar Safaee, Wenyang Pan, Robert Shepherd, Thomas Wallin
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-44hpz
 
Category: Chemical Education
,
Working Paper
, Title:

Exploring Feature Engineering for Crystal Structure Classification: Interactive Applications of PCA and PLS-DA Clustering

, Authors: Danila Shiryaev, Yujing Sun, Emil Jaffal, Anton Oliynyk
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-235nn
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Is there an optimal wavelength for germicidal ultraviolet air disinfection?

, Authors: Zhe Peng, Ben Ma, Daven Henze, Shelly Miller, Joost de Gouw, Jose Jimenez
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-0zx0w
 
Category: Materials Chemistry
,
Working Paper
, Title:

Tunable Multicolor Luminescent Carbon Dots from Birch Leaves via a Sequential Segregation Approach

, Authors: Jia Wang, Henry Opoku, Junkai Ren, Peijuan Zhang, Xin Zhou, Sikha Sanjay Menon, Shi Tang, Dongfeng Dang, Leif J. Jönsson, Ludvig Edman
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-mmjvq
 
Category: Catalysis
,
Working Paper
, Title:

1,2-Dibromoarylalkanes from simple hydrocarbons. DDQ-mediated one-pot reaction.

, Authors: Karolina Hurej, Dominika Elmerych, Kinga Szydełko, Audrey Pranowo
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-1d7gd
 
Category: Catalysis
,
Working Paper
, Title:

One-Pot Electrocatalytic Lignin Depolymerization with In-Situ Extraction: A Feasible Approach Toward Biomass-Based Oils

, Authors: Lucie Lindenbeck, Silas Brand, Finn Schatz, Franka Stallmann, Nele Petersen, Björn Beele, Jessica Pichler, Marcella Frauscher, Raphaela Süss, Pascal Olschowski, Serhiy Budnyk, Adam Slabon, Bruno Vinicius Manzolli Rodrigues
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-1jl0d
 
Category: Physical Chemistry
,
Working Paper
, Title:

Long-lived photoluminescence of unnatural quinine analogues

, Authors: Ruth Pollard, Ashanti Leone, Paul Waddell, Mark Sims, Jonathan Knowles, Marc Etherington
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-438hg
 
Category: Catalysis
,
Working Paper
, Title:

Synthesis of γ-Alkylidene Lactones via Molecular Stitching of Carboxylic Acids and Olefins

, Authors: Edis Crnovrsanin, Sourjya Mal, Manuel van Gemmeren
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-sjd1z
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Monitoring the Nuclear-Cytosolic Shuttling and Phosphorylation Level of Class IIa Histone Deacetylases by Small-Molecule Fluorogenic Probe

, Authors: Yi-Xuan Fu, Wu-Yingzheng Guo, Zhi-Wen Li, Min Li, Xuan-Jian Peng, Yin-Hua Li, Jun Yin, Da-Wei Wang, Guang-Fu Yang
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-mnd49
 
Category: Materials Science
,
Working Paper
, Title:

BeamStop: A software for analysing chemical imaging and tomography data

, Authors: Hongyang Dong, Simon D.M. Jacques, Evangelos Papoutsellis, Andrew M. Beale, Antonis Vamvakeros
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-m1v5v
 
Category: Physical Chemistry
,
Working Paper
, Title:

Isomerization-assisted Proton Transfers in MeOH-(H2O)2H+

, Authors: Diego Hunt, László Turi, Daniel Laria, Krisztián Golobits
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-w4259
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular insights on the pre-reactive complex between SHAPE probe and RNA molecules and its role in the SHAPE reaction: a multiscale study

, Authors: Cécilia Hognon, Ameni Ben Abdeljaoued, Pierre Hardouin, Mélanie Etheve-Quelquejeu, Bruno Sargueil, Damien Laage, Elisa Frezza
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-2thnz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

RetroSynFormer: Planning multi-step chemical synthesis routes via a Decision Transformer

, Authors: Emma Granqvist, Rocío Mercado, Samuel Genheden
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-kd6gb
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Metal Electronics Mediate Steric and Coordination Number Effects on Palladium (II) C–X Reductive Elimination

, Authors: Michael Bogdos, Sven Roediger, Florian Ruepp, Patrick Müller, Nathalie Rowlinson, Fabio Masero, Bill Morandi
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2025-zm58k
 
Category: Catalysis
,
Working Paper
, Title:

Potential-dependent polaron formation activates TiO2 for the hydrogen evolution reaction

, Authors: Tongwei Wu, Xiaoxi Guo, Guangjie Zhang, Yanning Zhang, Li Song, Zheng Liu, Marko M. Melander, Karoliina Honkala
Version undefined posted 11 April 2025
Posted
Apr 11, 2025
10.26434/chemrxiv-2024-j7thd-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Unconventional electron-deficient multicenter bonds in AIO3 perovskites

, Authors: Hussien H. Osman, José Luis Rodrigo-Ramón, Shafi Ullah, Enrico Bandiello, Daniel Errandonea, Óscar Gomis, Tania García-Sánchez, Pablo Botella, Robert Oliva, Plácida Rodríguez-Hernández, Alfonso Muñoz, Catalin Popescu, Frederico Alabarse, Francisco Javier Manjón
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-t82dg
 
Category: Analytical Chemistry
,
Working Paper
, Title:

qNMR fluorine pollution analysis: perspectives on PFAS exposure characterisation using 19F NMR

, Authors: Anne Briot-Dietsch, Marc-André DELSUC, Laura DUCIEL, Julia ASENCIO HERNANDEZ
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-hdnzl
 
Category: Physical Chemistry
,
Working Paper
, Title:

Thermal Degradation Energy Landscapes of Fluorofentanyls: Probing the Mechanisms and Energetics of Bond Breaking

, Authors: Bharat Poudel, Joshua J. Whiting, Juan M. Vanegas, Susan B. Rempe
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-knqc8
 
Category: Materials Chemistry
,
Working Paper
, Title:

Harnessing Valence Tautomerism and CHEF Effect for Distinctive Sensing of Hg(II) and Cu(II) Using Dyad Fluorophores

, Authors: Frederico Duarte, Diogo Torres, Georgi M. Dobrikov, Atanas Kurutos, Oleksandr Bondarchuk, Luisa B Maia, Ivaylo Slavchev, José Luis Capelo-Martínez, Hugo M Santos, Carlos Lodeiro
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-ms1vj
 
Category: Physical Chemistry
,
Working Paper
, Title:

Ultrafast Studies of Different Oxidation and Protonation States of Rhodamine 6G and Implications for Photocatalysis

, Authors: Sebastian Bergwinkl, Carina Allacher, Karina Heilmeier, Roger Jan Kutta, Bernhard Dick, Patrick Nuernberger
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-mg7dk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Comparative Analysis of Molecular Embeddings for Efficient Compound Similarity Search Using Vector Databases

, Authors: Anna Szymańska, Marcin Król, Krzysztof Baczyński
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-zvgwq
 
Category: Organic Chemistry
,
Working Paper
, Title:

Development of Sclareol- and Sclareolide-Based Chemoenzymatic Approaches to Ring Intact and Seco Limonoids

, Authors: Fang Chen, Jian Li, Hans Renata
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-ftj6v
 
Category: Physical Chemistry
,
Working Paper
, Title:

Martini 3 coarse-grained model for chitosan with tunable acetylation

, Authors: Sonia Cambiaso, Davide Bochicchio, Roshan Shrestha, Giulia Rossi, Luca Monticelli
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-qb3n5
 
Category: Physical Chemistry
,
Working Paper
, Title:

Accurate Electrostatics for Biomolecular Systems through Machine Learning

, Authors: A. Najla Hosseini, Kristian Kriz, David van der Spoel
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-q2v9m
 
Category: Catalysis
,
Working Paper
, Title:

Unveiling Solid Electrolyte Interphase Dynamics in Electrochemical Lithium-Mediated Ammonia Synthesis via Operando Raman Spectroscopy

, Authors: Antonia Herzog, Haldrian Iriawan, Yang Shao-Horn
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-m2jf3
 
Category: Analytical Chemistry
,
Review
, Title:

Recommendations and Considerations for Hydroxyl Radical Protein Footprinting - Mass Spectrometry

, Authors: Aaron T. Wecksler, Lingfei Wang, Lisa J. Bernstein, Richard Y.-C. Huang, Sayan Gupta, Line G. Kristensen, Corie Y. Ralston, Frank Sobott, Yan Sun, Michael Brenowitz, Erik R. Farquhar, Mark R. Chance, Xinyi Cynthia Kuang, Michael L. Gross, Lisa M. Jones, Sandeep K. Misra, Joshua S. Sharp
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-2rp6h
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stereoselective Preparation of (4S)-1-Methyl-4-Propyl-L-Proline Commencing from (cis)-4-Hydroxy-L-Proline

, Authors: Shyam Sathyamoorthi, Gour Mandal, Shifali Choudhary, Steven Kelley
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-jk1tq
 
Category: Materials Chemistry
,
Working Paper
, Title:

Dendritic Growth in Battery Anodes: On the Hidden Role of Crystallographic Anisotropy at Propagating Electrochemical Interfaces

, Authors: Wen-Yang Jao, Dina Sheyfer, Jean-Sebastian Micha, Aakriti Aggarwal, Hailey Higdon, Chi-Chang Hu, J.X. Kent Zheng
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-tsf82
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Monitoring Intestinal Health Condition Using 5-Hydroxytryptamine Activated Fluorescent Probe

, Authors: Wu-Yingzheng Guo, Yi-Xuan Fu, Yan-Hui Deng, Min Li, Xuan-Jian Peng, Zhi-Wen Li, Da-Wei Wang, Jun Yin, Ying Ye, Guang-Fu Yang
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-7dpz4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Solvent-Switched Photoinduced Charge and Energy Transfer in pi-Conjugated Diblock Oligomers

, Authors: Yan Zhao, Silvano Valandro, Muhammed Younus, Habtom Gobeze, Kirk Schanze
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-8wmcs
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Changes in PM2.5-attributable mortality in the US by sector, 2002-2019

, Authors: Bujin Bekbulat, Alper Unal, Arushi Sharma, Joshua Apte, Julian Marshall
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-m6n6q
 
Category: Nanoscience
,
Working Paper
, Title:

Realizing Direct Hot-Electron Transfer from Metal Nanoparticles to Per- and polyfluoroalkyl Substances

, Authors: Pramod K. Verma, Samir Kumar Nayak, Khushboo Bhardwaj, Sharma S. R. K. C. Yamijala
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-crkhj
 
Category: Organic Chemistry
,
Working Paper
, Title:

Markovnikov Hydrocarboxylation Enabled by Reductive Cobalt Catalyzed Hydrogen-Atom-Transfer

, Authors: Samikshan Jana, Daniel Kusza, Nikita Vystavkin, Danijela Lunic, Christopher Teskey
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-5qlx0
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Multi-cell line kinetic modelling of CHO fed-batch production runs to assess clone variability

, Authors: Devi Sietaram, Pavlos Kotidis, Gary Finka, Alexei Lapkin
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-pjhff
 
Category: Organic Chemistry
,
Working Paper
, Title:

Microwave assisted Cobalt(III)-catalysed C-H aminocarbonylation reactions with isocyanates for the synthesis of thiophenecarboxamides

, Authors: Borja Taboada-Seras, Carlos Santiago, Eider Sustatxa, Asier Carral-Menoyo, Nuria Sotomayor, Esther Lete
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-4t7q3
 
Category: Organic Chemistry
,
Working Paper
, Title:

C–H Amination of Unactivated Arenes and Heteroarenes Through a Dearomative (3+2) Cycloaddition

, Authors: Sajan Pradhan, Fahimeh Mohammadi, Rikuo Tanase, Kazuma Amaike, Kenichiro Itami, Jean Bouffard
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2024-mj889-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Ice-nucleation properties of aluminum surfaces

, Authors: Carlotta E. A. Blamey-Beccaria, Michael A. Parkes, Jinjie Li, Christoph G. Salzmann
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-2hb7h
 
Category: Analytical Chemistry
,
Review
, Title:

Twenty-Five years of High-throughput Screening of Biological Samples with Mass Spectrometry: Current Platforms and Emerging Methods

, Authors: Rachel Smith, Catherine Brookes, Michael Morris, Perdita Barran
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-db46t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Foundation Model for Accurate Atomistic Simulations in Drug Design

, Authors: Thomas Plé, Olivier Adjoua, Anouar Benali, Evgeny Posenitskiy, Corentin Villot, Louis Lagardère, Jean-Philip Piquemal
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-f1hgn-v2
 
Category: Catalysis
,
Working Paper
, Title:

Disentangling interfacial and alloying effects in bimetallic PtCr- reverse water gas shift catalysts

, Authors: Zhou Wei, Chengbo Yao, Shahar Dery, Jonas Grings, Wei Wang, Enzo Brack, James Paterson, Jamie Southouse, Christophe Copéret
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-3vj48
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Extensive band gap tunability in covalent organic frameworks via metal intercalation and high pressure

, Authors: Michelle Ernst, Jürg Hutter, Stefano Battaglia
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-4vprm
 
Category: Catalysis
,
Working Paper
, Title:

Hypervalent Chalcogenonium H-Bonding Organocatalysis for the Direct Stereoselective Synthesis of Deoxyglycosides

, Authors: Jennifer Johns, Mukul Mahanti, Thomas Hansen, M. Carmen Galan
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2024-26z3t-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Insights from designing an artificial cascade catalysis system using principles from substrate channeling in enzymes

, Authors: Frances Houle, Peter Agbo, Junko Yano
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-6vgg9-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Catalyst controlled N6 versus Cvinyl arylation of 8-vinyl adenine nucleosides, sequential Cvinyl, N6-diarylation, fluorescence properties, and computational evaluations

, Authors: Hari Akula, Goutam Ghosh, Alexander Greer, Padmanava Pradhan, Mahesh Lakshman
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-pd1kz
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enhanced Solubility and Deprotection of Pyrene-4,5,9,10-tetraones through Propylene Glycol and Propane Diol Protection

, Authors: Robin Wessling, Kylie Chinner, Paula Wenz, Clara Douglas, Oliver Dumele, Birgit Esser
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-177ls
 
Category: Nanoscience
,
Working Paper
, Title:

In Vitro Evaluation of Flame-Made Calcium Phosphate Nanoparticles for Antigen Delivery and Immunostimulation

, Authors: Anshika Maheshwari, Rebecca Dookie, Meztlli O. Gaytán, Birgitta Henriques-Normark, Georgios A. Sotiriou
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-gr752
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Selective ultra-trace atmospheric passive sampling of gaseous perfluoroalkyl carboxylic acids

, Authors: Eric Vanhauwaert, Lindy Carmichael, Irina Nistorescu, Leigh Crilley, Chubashini Shunthirasingham, Hayley Hung, Cora Young, Trevor VandenBoer
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-jdn2x
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accelerating Instanton Theory with the Line Integral Nudged Elastic Band Method and Gaussian Process Regression

, Authors: Chenghao Zhang, Amke Nimmrich, Britta A. Johnson, Gregory K. Schenter, Munira Khalil, Niranjan Govind
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-lvfbr
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Omniligase-1 mediated peptide cyclization for phage display

, Authors: Xiaocui Wan, Wenjing Zhu, Huimin Wei, Yanni Zhang, Fenghao Zheng, Hua Zhang, Ying Chen, Junhao Xue, Yuxuan Wang, Gemin Fang
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-58n67-v2
 
Category: Materials Science
,
Working Paper
, Title:

Synergistic diffraction and multibounce reflection interference within single iridescent microstructures

, Authors: Nathaniel Sturniolo, Yunchen Yu, Malak Rayes, Krista Hirsch, Emily Huntley, Bryan Kaehr, Steve Marschner, Lauren Zarzar
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-jj146
 
Category: Energy
,
Working Paper
, Title:

Operando monitoring of gassing dynamics in lithium-ion batteries with optical fiber photothermal spectroscopy

, Authors: Tianye Zheng, Haihong Bao, Feifan Chen, Jingwen Wu, Pengcheng Zhao, Hoi Lut Ho, Shoufei Gao, Yingying Wang, Jiaqiang Huang, Leiting Zhang, Steven Boles, Wei Jin
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-ct3wn
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Modeling Flame Stabilization in Scramjet Combustors Using a Novel Dual-Rocket Strut with Semi-Circular Trailing Edge

, Authors: Nidhi Sharma, Divyansh Mohit, Nagar Nikunj Rameshchandra, Afroz Ahmed, Ashish Garg
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-55wqj
 
Category: Organic Chemistry
,
Review
, Title:

Do’s and don’ts when visiting circularly polarized luminescence

, Authors: Rafael G. Uceda, Sandra Miguez-Lago, Carlos M. Cruz, Sara P. Morcillo, Luis Álvarez de Cienfuegos, Victor Blanco, Araceli G. Campaña, Maria Ribagorda, Delia Miguel, Juan M. Cuerva
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-tqz5g-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Crystallinity-Enhanced CO2 Adsorption by Sodium Poly(Heptazine Imide) Frameworks

, Authors: Pedro Ouro, Álvaro Cuevas, Johannes Liessem, Dariusz Mitoraj, Radim Beranek, Eva Díaz, Salvador Ordóñez, Ildefonso Marin-Montesinos, Daniel Pereira, Mariana Sardo, Igor Krivtsov, Luís Mafra, Marina Ilkaeva
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-1m1ss-v2
 
Category: Catalysis
,
Working Paper
, Title:

Scandium-catalyzed highly selective deoxygenation of alcohols using hydrosilanes as reductants

, Authors: Ruqaya Buhaibeh, Neethu Thyagarajan, Guillaume Bousrez, Louis Monsigny, Thibault Cantat, Emmanuel Nicolas
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-r5fbh
 
Category: Organic Chemistry
,
Working Paper
, Title:

Magic Blue-Promoted Synthesis of a Highly Planar Tetraphenylbenzidine: Evaluation of Its Fundamental Properties and Unraveling the Intriguing Mechanism for Its Formation

, Authors: Kanata Wada, Yutaro Kuramoto, Takuya Ogaki, Takuma Sakata, Yasunori Matsui, Keiji Okada, Hiroyasu Sato, Hiroshi Ikeda
Version undefined posted 15 April 2025
Posted
Apr 15, 2025
10.26434/chemrxiv-2025-w76bq
 
Category: Energy
,
Working Paper
, Title:

Operating photoelectrochemical water splitting cells at elevated pressure

, Authors: Feng Liang, Heejung Kong, Diwakar Suresh Babu, Roel van de Krol, Fatwa Firdaus Abdi
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2025-gm0k6
 
Category: Materials Chemistry
,
Working Paper
, Title:

Design Rules for Thermally Depolymerizable Polybutadienes

, Authors: Bumjoon Seo, Qixuan Hu, Zitang Wei, Xuyi Luo, Letian Dou, Brett Savoie
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2025-bc2gk
 
Category: Polymer Science
,
Working Paper
, Title:

Synthesis of Poly(ethylenedioxythiophene) (PEDOT) Derivatives bearing Oligosiloxane Moiety at the Side Chain with Oxidative and Electrolytic Polymerization

, Authors: Nagi Omae, Aika Kuwayama, Kota Nakano, Kentaro Okano, Masaki Horie, Masahiro Funahashi, Atsunori Mori
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2025-0qnhg-v2
 
Category: Energy
,
Working Paper
, Title:

Biohydrogen Production via Genetically Optimized Dual-Stage Fermentation with Directed CO2 Capture and Biological Recycling: A Theoretical Framework

, Authors: Rafsan Aziz Khan
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2025-15qjn-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Water-mediated interactions between glycans are weakly repulsive and unexpectedly long-ranged

, Authors: Sucheol Shin, Mauro Mugnai, Dave Thirumalai
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2025-n2c32-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Disentangling Adsorption and Absorption in Microporous Polymers

, Authors: Máté Füredi, Andrei Kolesnikov, Anqi Wang, Klara Burdova, Natan Abelian, Iguodala Sunshine, Bálint Fodor, Gennady Gor, Qilei Song, Stefan Guldin
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2025-5l0cw
 
Category: Energy
,
Working Paper
, Title:

KOH-Activated Micrometre-Thick Amorphous Carbon Nanofoam as Binder-Free Supercapacitor Electrode with High-Rate Performance

, Authors: Subrata Ghosh, Yifan Zhang, Agnieszka Jastrzębska, Carlo Casari
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2025-vslch
 
Category: Organic Chemistry
,
Working Paper
, Title:

Revision of the Structure of Scytonemin Imine and Its Relationship to Scytonemin: Chromism and Implications for Astrobiology and Cyanobacterial Adaptability

, Authors: Garrett Larson, Tanzil Mahmud, Ilya Dergachev, Casey Philbin, Yingshi Feng, Celso de Oliveira, Henry Sun, Matthew Tucker, Sergey Varganov, Christopher Jeffrey
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2025-1h82q
 
Category: Inorganic Chemistry
,
Review
, Title:

Unlocking the full potential of platinum group metals with simpler and more sustainable syntheses of nanomaterials

, Authors: Jonathan Quinson
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2025-2m4ss
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Energetic and Structural Dynamic Drivers of Transcription Factors MycMax, Omomyc homodimer, and MaxMax Recognition on DNA

, Authors: Carmen Al Masri, Jin Yu
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2025-04q7d
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Development of Parallel On-the-Fly Crystal Algorithm for Reaction Discovery in Large and Complex Molecular Systems

, Authors: Ankit Pandey, Gustavo J. Costa, Alam Mushfiq, Bill Poirier, Ruibin Liang
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2025-9hcdq-v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Guest Exchange as a Synthetic Strategy for Hydrogen-Bonded Organic Frameworks

, Authors: Shun Ohta, Momo Ishii, Tatsunari Murakami, Masaaki Okazaki
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2025-tp1fn
 
Category: Materials Chemistry
,
Working Paper
, Title:

Understanding Dynamics of Nanocluster-Organic Frameworks and Gas Diffusion from Machine Learning Potential-based Simulations

, Authors: Animesh Karmakar, Dhananjay Gupta, Tarak Karmakar
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2025-xxwgf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A simple, polarizable, rigid, 3-point water model using the direct polarization approximation

, Authors: Liangyue W. Drew, Michael K. Gilson
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2025-b18hr
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Low-Yield Reaction Is Still a Result: A Study on Grignard Reagent Free Cobalt Catalyzed C(sp2)-H Arylation

, Authors: Nanditha Kattukudiyill Narayanan, Laurent Lefort, Maëva Mercier, Soufyan Jerhaoui, Michael Schnürch
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2025-qw468
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Effect of Thermal Disorder on the Electronic Structure and the Charge Mobility of Acenes

, Authors: Alessandro Landi, Francesco Ambrosio, Anna Leo, daniele Padula, Giacomo Prampolini, Andrea Peluso
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2025-z67cw
 
Category: Organic Chemistry
,
Working Paper
, Title:

Biomimetic total synthesis of sarglamides A, B, C, unnatural-natural sarglamide G and their enantiomers

, Authors: Hoang Linh Phan, Pascal Retailleau, Sandy Desrat, Fanny Roussi
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2025-65zwn
 
Category: Energy
,
Working Paper
, Title:

Voltage-dependent charge compensation mechanism and cathode electrolyte interface stability of the lithium-ion battery cathode materials LiNi0.6Mn0.2Co0.2O2, LiNi0.8Mn0.1Co0.1O2 and LiNi0.80Co0.15Al0.05O2 studied by photoelectron spectroscopy

, Authors: Maximilian Mellin, Marziyeh Moktharpour, Elham Mohseni, Robert Phillips, Gennady Cherkashinin, Wolfram Jaegermann, Jan Philipp Hofmann
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2025-s4hrh
 
Category: Organic Chemistry
,
Working Paper
, Title:

Reaction Discovery Using Bayesian Optimization: Lithium Salt Directed Stereoselective Glycosylations

, Authors: Natasha Videcrantz Faurschou, Christian Marcus Pedersen
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2025-7bqjj
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

HX-linear and nonlinear optical responsiveness of rationally designed heteroleptic d8-metallo-dithiolene complexes

, Authors: Salahuddin S. Attar, Flavia Artizzu, Luca Pilia, Angela Serpe, Alessia Colombo, Claudia Dragonetti, Francesco Fagnani, Dominique Roberto, Daniele Marinotto, Paola Deplano
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2025-wh61k
 
Category: Materials Chemistry
,
Working Paper
, Title:

High-Entropy Phosphate Synthesis: Advancements through Automation and Sequential Learning Optimization

, Authors: Stephanos Karafiludis, Jakob Standl, Tom William Ryll, Alexander Schwab, Carsten Prinz, Sabine Kruschwitz, Franziska Emmerling, Christoph Völker, Tomasz M. Stawski
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2025-zhkfp
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stereoselective oxidative coupling of methyl trans-ferulate to (±)-trans-dehydrodiferulate dimethyl ester by Trametes versicolor FC: An enantioselective green approach

, Authors: Eliane Silva, Herbert Dias, Anderson Oliveira, Antônio Crotti
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2024-ld2jz-v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Imine-Oxazoline (ImOx): A C1-Symmetric N,N-Bidentate Ligand for Asymmetric Catalysis

, Authors: Elliot Silk, Haozhe Zhu, Alexander Shtukenberg, Tianning Diao
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2024-7c6g7-v3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Energy-efficient and cost-effective carbon capture from dilute emissions using pyridinic-graphene membranes

, Authors: Marina Micari, Kuang-Jung Hsu, Kumar Varoon Agrawal
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2025-6rj48
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Multi-Task Learning Approach for Data Imputation of Compound Bioactivity Values for the SLC Transporter Superfamily

, Authors: Tarik Cerimagic, Sergey Sosnin, Gerhard Ecker
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2025-7vtgv-v3
 
Category: Polymer Science
,
Review
, Title:

Basic Concepts and Tools of Artificial Intelligence in Polymer Science

, Authors: khalid ferji
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2025-tk6hx-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Theoretical kinetics study of the OH + CH3SH reaction based on an analytical full-dimensional potential energy surface

, Authors: Cipriano Rangel, Joaquín Espinosa-Garcia
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2025-wkhxn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

OMNI-P2x: A Universal Neural Network Potential for Excited-State Simulations

, Authors: Mikołaj Martyka, Xin-Yu Tong, Joanna Jankowska, Pavlo O. Dral
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2025-j207x
 
Category: Physical Chemistry
,
Working Paper
, Title:

Potential energy surfaces: Δ-machine learning from analytical functional forms

, Authors: Cipriano Rangel, Joaquin Espinosa-Garcia
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2025-wkdwg
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Uronium from X-ray Desorbed Solid Urea Enables Attomole Sensitivity to Amines and Semivolatiles

, Authors: Aleksei Shcherbinin, Henning Finkenzeller, Fariba Partovi, Netta Vinkvist, Jussi Kontro, Matthew Boyer, Joona Mikkilä, Siddharth Iyer, Jyri Mikkilä, Paxton Juuti, Nina Sarnela, Juha Kangasluoma, Matti Rissanen
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2025-ftzpz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A DATABASE FOR ORGANIC AND ORGANOMETALLIC COMPOUNDS

, Authors: Stefan Kuhn, Markus Fischer, Herman Rull, Christophe Farès
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2025-mxcdn
 
Category: Energy
,
Working Paper
, Title:

Computationally-Guided Development of Sulfide Solid Electrolyte Powder Coatings for Enhanced Stability and Performance of Solid-State Batteries

, Authors: Aditya Sundar, Taewoo Kim, Francisco Lagunas, Anil Mane, Udochukwu Eze, Rajesh Pathak, Sanja Tepavcevic, Jeffrey Elam, Zachary Hood, Peter Zapol, Justin Connell
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2025-qwx8c
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Surface Hopping Molecular Dynamics Simulations for Photophysics and Photoreactions Involving Pyrene and CH3Cl

, Authors: Elham Mazarei, Evgenii Titov, Peter Saalfrank
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2025-d0v6x
 
Category: Catalysis
,
Working Paper
, Title:

Titanium-, nitrogen-doped carbon flowers catalyze the electrochemical nitrate reduction reaction to ammonia

, Authors: Matthew Liu, Carlos Fernández, Diego Uruchurtu Patino, Huaxin Gong, Md Delowar Hossain, Jesse Matthews, Kindle Williams, Alfred Vargas, Michael Zachman, Adam Hoffman, Dennis Nordlund, Michal Bajdich, Simon Bare, Michaela Burke Stevens, Thomas Jaramillo, Zhenan Bao, William Tarpeh
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2025-4c17p
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Allostery Without Conformational Change: A Native Mass Spectrometry Perspective

, Authors: He Mirabel Sun, Kacie Evans, Morgan Powers, Zhenyu Xi, Carter Lantz, Arthur Laganowsky, Hays Rye, David Russell
Version undefined posted 16 April 2025
Posted
Apr 16, 2025
10.26434/chemrxiv-2025-hhc53
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Large-Scale Ab Initio Molecular Dynamics for Assessing Stabilities of Near-Surface NV Centers

, Authors: Kamal Sharkas, Gabriel Phun, Sohag Biswas, Bryan Wong
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-bmsjj
 
Category: Materials Chemistry
,
Working Paper
, Title:

Extension of Solvent-Assisted Linker Exchange to Supported Metal–Organic Framework Thin Films

, Authors: Xavier Krull, Ciara Tyler, Matthew Neurock, Joseph Hupp
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-1hft4
 
Category: Materials Science
,
Working Paper
, Title:

Low Shrinkage Hydrogel Infusion Additive Manufacturing of Ceramics and Metals

, Authors: Yiming Ji, Daryl Yee
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-vwjgv
 
Category: Catalysis
,
Working Paper
, Title:

Building Lactams by Highly Selective Hydrodeoxygenation of Cyclic Imides Using an Alumina-Supported AgRe Bimetallic Nanocatalyst

, Authors: Carles Lluna-Galán, Juan Camilo Arango-Daza, Daviel Gómez, Patricia Concepción, Rong Sun, José J. Calvino, Laura Simonelli, Rosa Adam, Jose R. Cabrero-Antonino
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2024-495wv-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Laser Melting of Parafilm-Wax: a Novel Approach for Hydrophobic Barrier Formation in Paper-based Microfluidics

, Authors: Akshay Kamble, Gourav Samal, Bhushan Toley
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-dg3b1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Quantitative HILIC-Q-TOF-MS analysis of glycosaminoglycans and non-reducing end carbohydrate biomarkers via glycan reductive isotopic labeling

, Authors: Amrita Basu, Stephanie Archer-Hartmann, Pradeep Chopra, Mehrnoush Taherzadeh Ghahfarrokhi, Xiaolin Dong, Neil Patel, Yiwen Zhang, Biswa Choudhury, Kosuke Funato, Dhananjay Yellajoshyula, Geert-Jan Boons, Parastoo Azadi, Ryan Weiss
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-60p82
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Nanoscale direct-to-biology optimization of Cdk2 inhibitors

, Authors: James L. Douthwaite, Damian J. Houde, Eneida H. Pardo, Mark S. Moran, Jason Baird, Sophia R. Meyer, Babak Mahjour, Qiyuan Zhao, Jay F. Larrow, Yu-Pu Juang, Calvin K. Han, Brian Kelley, David R. Dunstan, Katelyn J. Billings, Mary M. Mader, Alexander M. Taylor, Jonathan Z. Sexton, Alessandro A. Boezio, Tim Cernak
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-4fr3l
 
Category: Physical Chemistry
,
Working Paper
, Title:

Long-Range Dipole Alignment of Molecules Generates Strong Local Electric Fields at Air–Water Interfaces

, Authors: Alessandra Mandala Kol, Teddy Herriman, Wendy Salmon, Gino DiLabio, Megan Jackson
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-dh30c
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Structural diversity at the beginning of multicellular eukaryotic complex N-glycan biosynthesis

, Authors: Yen-Ting Lin, Min-Han Tsai, Chu-Chun Yen, Jien-Lian Chen, Chia Yen Liew, Yi-Chun Huan, Hsin-Ho Sung, Cheng-Ting Chien, Chi-Kung Ni
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-4pt0x
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

DNA-Encoded Chemical Library Screening with Target Titration Analysis: DELTA

, Authors: John C. Faver, Flora Sundersingh, Lauren A. Viarengo-Baker, Ying-Chu Chen, Katelyn Billings, Patrick Riley, Ching-Hsuan Tsai, Christopher S. Kollmann
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-tqmnj
 
Category: Materials Science
,
Working Paper
, Title:

Alkali-fusion-based Removal of Vacuum-compatible Heat-resistant Epoxy Resins using KOH-NaOH Eutectic Melt

, Authors: Yuto Nishiwaki, Toru Utsunomiya, Takashi Ichii
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-gk8kd
 
Category: Polymer Science
,
Working Paper
, Title:

Introducing PolySea: An LLM-Based Polymer Smart Evolution Agent

, Authors: Haoke Qiu, Jichun Zhao, Enzhe Jing, Weilong Hu, Yurun Lv, Xuefeng Li, Zhao-Yan Sun
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-zw65g
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Hyper-Raman Spectra in Solution based on the Reference Interaction Site Model Self-Consistent Field Method Coupled with Constrained Spatial Electron Density Distribution and Vibrational Quasi-Degenerate Perturbation Theory

, Authors: Kayo Suda, Kiyoshi Yagi, Daisuke Yokogawa
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-0k1jw
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The roles of Asn7 and Trp67 in tuning the ferryl haem form of Staphylococcus aureus IsdG

, Authors: Aarzoo Grover, Matthew Conger, Matthew Liptak
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-01n9d
 
Category: Catalysis
,
Working Paper
, Title:

Simple Heuristics for Advanced Sampling of Reactive Species on Surfaces

, Authors: Edvin Fako, Sandip De
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-79nj4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Indirect Ubiquitination: Noncovalent Ubiquitin Tethering Independent of Endogenous Ubiquitination Machinery for Targeted Protein Degradation

, Authors: Takafumi Furuhata, Kazuki Yoshida, Ryoka Fujita, Jotaro Miyamoto, Chiharu Moriyama, Tokiha Masuda-Ozawa, Hikaru Tsuchiya, Yasushi Saeki, Akimitsu Okamoto
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-nfhz2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Programmable Site-Selectivity: pH-Modulated Triazine-Thiol Exchange for Site- and Chemoselective Cysteine Labelling

, Authors: Katerina Gavriel, Daniel Deißenbeck, Thomas J. Rutjes, Daniëlle W. T. Geers, Jan Meisner, Kevin Neumann
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-0h28q
 
Category: Physical Chemistry
,
Working Paper
, Title:

Potential-switchable viscoelasticity of protein nanolayers at a liquid/liquid interface

, Authors: Kosuke Ishii, Takeshi Ueki, Jun Nakanishi, Kazuhiro Akutsu, Norifumi Yamada, Yuko Yokoyama, Tetsuo Sakka, Naoya Nishi
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-2b8b2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery of YTHDF2 ligands by fragment-based design

, Authors: Annalisa Invernizzi, Francesco Nai, Rajiv Kumar Bedi, Pablo Andrés Vargas-Rosales, Yaozong Li, Elena Bochenkova, Marcin Herok, František Zálešák, Amedeo Caflisch
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-qz0mn
 
Category: Energy
,
Working Paper
, Title:

Coupled Benchtop NMR and EPR Spectroscopy Reveals the Electronic Structure of Viologen Radicals in a Redox Flow Battery

, Authors: Giu. A. Silva Testa, Mathijs A. Damhuis, Johannes A.A.W. Elemans, Evan Wenbo Zhao
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-m5k7k-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Multivariate analysis of CHO cell line development data to identify cell line selection criteria

, Authors: Devi Sietaram, Pavlos Kotidis, Ruth Rowland-Jones, Gary Finka, Alexei Lapkin
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-dvjpd-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Levels of symmetry adapted perturbation theory (SAPT). II. Convergence of interaction energy components

, Authors: Jeffrey Schriber, Austin Wallace, Daniel Cheney, C. David Sherrill
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2023-ftt1v-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Ice-binding of cellulose from first-principles

, Authors: Aakash Kumar, Dilip Gersappe
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-rfdhz
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Fast Neural Network for Isotopic Charge State Assignment

, Authors: John Pavek, Nicholas Bollis, Josiah Grimes, Michael Shortreed, Lloyd Smith, Michael Marty
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-f2p26-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stereogenesis in Organic Addition Reactions: Cram’s Steric Control vs Charge-Transfer Control. A Natural Bond Orbital Analysis

, Authors: Andrzej Cieplak
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-r004t-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Unveiling Sesquiterpene Emissions in Dominant Trees of a Brazilian Atlantic Forest Remnant

, Authors: Bruno Costa, Fernanda Anselmo-Moreira, Alex Nascimento, Giselle Pedrosa, Eduardo Catharino, Agnès Borbon, Adalgiza Fornaro, Cláudia Furlan, Silvia de Souza
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-8pg46
 
Category: Analytical Chemistry
,
Working Paper
, Title:

High-throughput Fluorescence-guided Sequential Single-Cell MALDI-ICC Mass Spectrometry

, Authors: Marisa Asadian, Seth Croslow, Timothy Trinklein, Stanislav Rubakhin, Fan Lam, Jonathan Sweedler
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-tqctc-v2
 
Category: Materials Science
,
Working Paper
, Title:

Polymorphism in Cysteine Adsorption on Au Surfaces: Zwitterions versus Uncharged Molecules

, Authors: Clayton B. Smith, Aishat Idris, Elvis C. M. Ting, Irina Paci
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-2gxjp-v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Sulfonyl fluoride activation via S-F and C-S bond cleavage by a Ni(0) bis-bidentate N- heterocyclic carbene complex

, Authors: Ethan B. Chavarin, Zoe Y. Marr, Jacob P. Brannon, Andressa Antonini Bertolazzo, Gregory A. Barding, Nicholas D. Ball, S. Chantal E. Stieber
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-jr3xj
 
Category: Polymer Science
,
Working Paper
, Title:

Amplification of Asymmetry for Dynamic Helical Polymers through 1:1 Host-Guest Interactions: Theoretical Models for Majority Rule and Sergeants and Soldiers Effects

, Authors: Nozomu Suzuki, Daisuke Taura, Yusuke Furuta
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-s5ndl-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular Insights into the Influence of Ions on Water Structure. II. Halide Ions in Solution

, Authors: Henry Agnew, Roya Savoj, Richa Rashmi, Benjamin Savala, Francesco Paesani
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-mgvjw
 
Category: Materials Chemistry
,
Working Paper
, Title:

Persistent Metallicity and Systematic Vacancies in Tellurium-based Quasi-One-Dimensional Chevrel-Type Single Crystals

, Authors: Kaleolani S. Ogura, Sirisak Singsen, Dmitri Leo Mesoza Cordova, Jinyu Liu, Griffin M. Milligan, Diana Lopez, Tyler A. Kerr, Joseph W. Ziller, Rahul Rao, Luis A. Jauregui, Elizabeth M. Y. Lee, Maxx Q. Arguilla
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-pvrjr
 
Category: Catalysis
,
Working Paper
, Title:

Maximizing catalytic activity and stability of platinum catalysts

, Authors: Inhak Song, David Ryan, Libor Kovarik, Mark Bowden, Janos Szanyi, Yong Wang, Konstantin Khivantsev
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-1rwb6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Electronic excitation transfer dynamics in a 3-site system using an incoherent Born-Markov rate model

, Authors: Amit Kumar Upadhyay, Karthik Sasihithlu
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-zgn2c-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Understanding the Mechanism of CO2 to CH4 Conversion and Hydrogen Evolution Reaction on Mg Nanoparticles in Water under ambient conditions: A DFT Perspective

, Authors: Amit Mondal, Munia Sultana, Ankan Paul
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-w09zf
 
Category: Catalysis
,
Working Paper
, Title:

Investigating Particle Swarm Optimization as an alternative to Bayesian Optimization in High Entropy Alloy Research

, Authors: Ahmad Tirmidzi, Matthias Arenz, Vladislav Mints
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-kjxdk-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Spin-Selective Charge Flow Drives Ultrafast Magnetic Transitions in Type-II Bipolar Magnetic Heterostructures

, Authors: Yilv Guo, Thomas Heine
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-j7lrm
 
Category: Materials Chemistry
,
Working Paper
, Title:

Blue Emission in Sterically Shielded Multiresonant Thermally Ac-tivated Delayed Fluorescence Emitters

, Authors: Mahni Fatahi, Dongyang Chen, Eli Zysman-Colman
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-nv07z
 
Category: Chemical Education
,
Working Paper
, Title:

Teaching Softness of Polymer Microgels Employing Atomic Force Microscopy

, Authors: M. Friederike Schulte, Simon Schog, Steffen Bochenek, Timon Kratzenberg, Michael Schröder, Walter Richtering
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2024-t0fgj-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photocatalytic decyanative radical addition based on cyano group transfer mediated by amine-ligated boryl radicals

, Authors: Yuto Yoshida, Waka Okada, Kazutake Takada, Shuichi Nakamura, Naoki Yasukawa
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-fwt06
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Electronic Structure of Palladium Oxide Calculated Using the DFT+U + V Method

, Authors: Akihisa Ishikawa, Wataru Ota, Tohru Sato
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-zrtkp
 
Category: Organic Chemistry
,
Working Paper
, Title:

A general synthesis of complex bicyclo[1.1.1]pentanes via a multi-component cascade atom transfer radical addition

, Authors: Zi-An Shen, Mengyang Zhang, Yixin Lu
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-q0d12
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

N-Heterocyclic Carbenes as Ligands to 198Au(I) Radiolabeled Compounds: a New Platform for Radiopharmaceutical Design

, Authors: Sarah Spreckelmeyer, Sophie Thomas, Franziska Schuderer, Catarina Pinto, Ana Luiza de Andrade Querino, Mihyun Park, Christopher Geppert, Christian Gorges, Filipa Mendes, Angela Casini
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-9f0mj
 
Category: Polymer Science
,
Working Paper
, Title:

Glucose/Glucuronate Alternating Copolymers Stripped from Oxidized Cell Wall Cellulose by Mechanical Shearing

, Authors: Takumi Haruno, Yoshinori Doi, Tomoki Ito, Kazuho Daicho, Ryosuke Kusumi, Hiroyuki Watanabe, Shuji Fujisawa, Tsuguyuki Saito
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-002vw
 
Category: Polymer Science
,
Working Paper
, Title:

DetectNano: Deep Learning Detection in TEM Images for High-Throughput Polymer Nanostructure Characterization

, Authors: khalid ferji
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-qxp7x
 
Category: Materials Science
,
Working Paper
, Title:

Thermoforming Particle Aggregates via Interfacial Ionic Self-Diffusion

, Authors: Shun Ishioka, Yuki Hiromatsu, Jiaxin Peng, Taizo Kabe, Takaaki Kasuga, Kazuho Daicho, Yohsuke Goi, Noriyuki Isobe, Tetsuo Yamaguchi, Shuji Fujisawa, Hirotaka Koga, Tadahisa Iwata, Junichiro Shiomi, Masaya Nogi, Tsuguyuki Saito
Version undefined posted 17 April 2025
Posted
Apr 17, 2025
10.26434/chemrxiv-2025-ljf83
 
Category: Catalysis
,
Working Paper
, Title:

Drastic enhancement of oxygen reduction reaction activity by melamine modification for Pt nanocluster-loaded electrocatalysts

, Authors: Ryuki Kurosaki, Tokuhisa Kawawaki, Kaoru Ikeda, Kazutaka Oiwa, Kotaro Sato, Haruna Tachibana, Kenji Iida, Yuichi Negishi
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-c9573
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Prediction and Rationalization of Site Preference of Rare Earth Elements in Fluorapatite from Density Functional Theory

, Authors: Smahane Dahbi, Angelika D. Rosa, Alain Manceau, Stephan N. Steinmann
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-wnfmp-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Keep looking at the negative side: improved detection of drug-induced liver injury with non-hepatotoxicant data oversampling

, Authors: Olivier JM BÉQUIGNON, Steven Wink, Steven W. Hiemstra, J. E. Fokkelman-Klip, Wouter den Hollander, Giulia Callegaro, Bob van de Water, Gerard J. P. van Westen
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-xdc1q-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Impact of Concentration-Dependent Transport Properties on Concentration Gradients

, Authors: Junyi Zhao, Ziyang Zheng, Yunchuan Huang, Mindong He, Jon Chapman, Mauro Pasta
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-6q8nm
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Sustainable Optimization of Extraction Techniques for Bioactive Compounds in Drug Discovery: Principles, Innovations, and Case Studies

, Authors: Marvellous Eyube, Anita Ohwoevwo, Frances Okechukwu, Susan Babayanju, Eden Osadolor, Favour Boco, Marvellous Alimikhena, Etinosa Agbonghae
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-j62x5
 
Category: Catalysis
,
Working Paper
, Title:

Biphasic Electrosynthesis for Efficient Organic Reductions via Hydrogen-Atom Transfer

, Authors: Abdulrahman Alfaraidi, Jianhan Zhou, Anton Ni, Nicholas Su, Dawei Xi, Joonho Lee, Eugene Kwan, Michael Aziz, Richard Liu
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-44rd7
 
Category: Nanoscience
,
Working Paper
, Title:

Coordination Number Dependence of Cysteine Binding to Nanostructured Gold

, Authors: Aishat Idris, Clayton Smith, Chao-Ming (Elvis) Ting, Irina Paci
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-j3nsp-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Application of vision transformers to protein-ligand affinity prediction.

, Authors: Jakub Poziemski, Pawel Siedlecki
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-qcxq1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Decrypting the Non-Adiabatic Photoinduced Electron Transfer Mechanism in Light-Sensing Cryptochrome

, Authors: Gustavo J. Costa, Ruibin Liang
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-g0lg7-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Lipoic acid/ethyl lipoate as cleavable comonomers for synthesis of degradable polymer networks

, Authors: Frances Dawson, Gavin Irvine, Maciej Kopeć
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2024-3f6vk-v4
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis and Characterisation of Phosphanophenolate-based Rare-Earth Metal-Copper Complexes

, Authors: Andreas Fleißner, Viktoria Rehbein, Alexandra Haidinger, Christina I. Dilly, Antoine Dupé, Roland C. Fischer, Elise S. Hecht, Johann A. Hlina
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-p0s00-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Development of a Transferable Density Functional Tight Binding Model for Organic Molecules at the Water/Platinum Interface

, Authors: Qing Wang, Mingjun Gu, Carine Michel, Nir Goldman, Thomas Niehaus, Stephan N. Steinmann
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-8bj28-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Mechanism of Ag+-induced Folding of a Bacterial Peptide from Replica-Exchange Molecular Simulations

, Authors: Florian E.C. Blanc, Maggy Hologne, Mélodie Demontrond, Henry Chermette, Olivier Walker
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-pfwmz-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Strong field quantum control of bimolecular reactions

, Authors: Jyotirmoy Ray, Tamar Seideman
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-stbjv-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Generalized Framework for Developing Dihedral Torsion Energy Terms in Nucleic Acids Force Fields

, Authors: Chung Wen Liang, David Pekker, Alessio Valentini, Swagatam Mukhopadhyay
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-dpsg7-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthetic, Computational, and Experimental Studies of a Class 3 Atropisomeric Alpha-Naphthyl Tropone

, Authors: Nana Agyemang, Jordan Nafie, Mark Biscoe, Ryan Murelli
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-4f1gc
 
Category: Organic Chemistry
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Working Paper
, Title:

Stereoselective photometallobiocatalytic radical C–C coupling of organoboron reagents and diazo compounds via an outer-sphere mechanism

, Authors: Huanan Wang, Yang Yang, Peng Liu, Binh Khanh Mai, Chongtao Li, Xiao-Wang Chen
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-tkj0d
 
Category: Materials Chemistry
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Working Paper
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High-Entropy Skutterudites as Thermoelectrics: Synthesizability and Band Convergence via the Cocktail Effect

, Authors: José J. Plata, Antonio Morales-Altarejos, Elena R. Remesal, Víctor Posligua, Antonio Márquez
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-r8rb3
 
Category: Materials Chemistry
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Working Paper
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Solvent demixing-controlled supramolecular polymerization

, Authors: Goutam Ghosh, Marvin Nyenhuis, Timo Krüger, Zulema Fernandez, Joao Paulo Coelho, Antonia Albers, Nikos Doltsinis, Gustavo Fernandez
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-dv15x
 
Category: Energy
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Working Paper
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Suppressing high-voltage phase transition in layered oxide positive electrodes toward stable cycling for sodium ion batteries

, Authors: Dewen Hou, Yiming Chen, Gi-Hyeok Lee, Jiacheng Hu, Eric Gabriel, Kincaid Graff, Tianyi Li, Wanli Yang, Haili Jia, Yifan Dong, Yang Ren, Wenqian Xu, Jiantao Li, Chengjun Sun, Chongmin Wang, Wenquan Lu, Xinwei Zhou, Zonghai Chen, Darin Schwartz, Maria Chan, Yuzi Liu, Hui Xiong
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-qvc2c
 
Category: Polymer Science
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Working Paper
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Vibrational Probe of Electrical Doping in N2200 and Fermi Level Alignment at Polymer Cathode/Metal Cocatalyst/Electrolyte Junction

, Authors: Sa Suo, Chamikara Karunasena, Bo Dong, Lu Lin, Zhiting Chen, Eui Hyun Suh, Erin Ratcliff, Neal Armstrong, Veaceslav Coropceanu, Tianquan Lian
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-2k60j
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Stereoselective chemoenzymatic phytate transformations provide access to diverse inositol phosphate derivatives

, Authors: Markus Haener, Guizhen Liu, Esther Lange, Nikolaus Jork, Klaus Ditrich, Ralf Greiner, Gabriel Schaaf, Henning Jessen
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-6c06r
 
Category: Physical Chemistry
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Working Paper
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Conformational Rigidity Classification in Intrinsically Disordered Proteins via Integrated NMR and MD Simulations

, Authors: Cajsa Malm, Mykhailo Girych, O. H. Samuli Ollila
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-m5m0p
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Finding Drug Candidate Hits With a Hundred Samples: Ultra-low Data Screening With Active Learning

, Authors: Jacob M. Nielsen, Maria H. Rasmussen, Casper Steinmann, Nicolai Ree, Michael Gajhede, Jan Stenvang, Jan H. Jensen
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-jlml5
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Enabling in-silico Hit Discovery Workflows Targeting RNA with Small Molecules

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Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-3f4g4
 
Category: Catalysis
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Working Paper
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Transport Dynamics Across Prebiotic Hydrothermal Mineral Barriers: Comparison with Contemporary Proton Motive Pathways

, Authors: Thiago Altair, Douglas Galante, Hamilton Varela, Yannick De Decker, Reuben Hudson
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-jrc2j
 
Category: Materials Chemistry
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Working Paper
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Focused thermal emission from radiative metasurface

, Authors: Yoshiaki Nishijima, Kawaida Tsuyoshi, Kazuki Wada, Kazuma Sekiya, Megumi Tanaka, Thoko Ogata, Yasutaka Matsuo, Saulius Juodkazis
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-swmcj
 
Category: Organic Chemistry
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Working Paper
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Acridinium Photo-Catalyzed Monofluoromethyl Radical Cascade Reaction of Alkenes with Iodine(III) Reagent: A Mechanistic Study

, Authors: Nagarajan Ramkumar, Anete Patricija Raiskuma, Larisa Baumane, Artis Kinens, Kaspars Traskovskis, Maksim Ošeka, Janis Veliks
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-3599k
 
Category: Analytical Chemistry
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Working Paper
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Sensitive detection and identification method of erythrocyte-like cells upon doxorubicin induced differentiation with vibrational techniques

, Authors: Adriana Adamczyk, William Tipping, Olga Mazuryk, Duncan Graham, Malgorzata Baranska, Katarzyna Majzner
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-0q4kw
 
Category: Polymer Science
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Working Paper
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Kinetic insights into mechanochemical polypropylene depolymerization during ball milling

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Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-2ht8r
 
Category: Catalysis
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Working Paper
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L-erythrulose synthesis from glycerol by a multi enzymatic cascade reaction

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Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-c8412
 
Category: Chemical Engineering and Industrial Chemistry
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Working Paper
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Scaling Laws and Design Principles for Electroosmotic Flow of Power-Law Fluids in Tree-like Networks with Rectangular Cross-Section

, Authors: Ashish Garg
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-1bfdf
 
Category: Earth, Space, and Environmental Chemistry
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Working Paper
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Current Opportunities and Limitations in Predicting Micropollutant Removal in Wastewater Treatment based on Molecular Structure

, Authors: Jose Andres Cordero Solano, Jasmin Hafner, Michael S. McLachlan, Heinz Singer, Kathrin Fenner
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-3n9gg
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Accelerating the Structure Exploration of Diverse Bi–Pt Nanoclusters via Physics-Informed Machine Learning Potential and Particle Swarm Optimization

, Authors: Raphaël Vangheluwe, Carine Clavaguera, Minh-Tue Truong, Dominik Domin, Cong Huy Pham, Mihai-Cosmin Marinica, Nguyen-Thi Van-Oanh
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-9h7dn
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Optimizing Bio-Imaging with Computationally Designed Polymer Nanoparticles

, Authors: Anupom Roy, Connard Giresse Tetssassi Feugmo
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-8f24j
 
Category: Catalysis
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Working Paper
, Title:

Hemin immobilization in hydrophobic SBA15 as a Recyclable Catalyst for trans-selective Cyclopropanation in Aqueous Media

, Authors: Shyamalava Mazumdar, Atish Bhattacharyya
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-jd7gl
 
Category: Organic Chemistry
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Working Paper
, Title:

Harnessing O-Vinylhydroxylamines for Ring-Annulation: A Scalable Approach to Azaindolines and Azaindoles

, Authors: Zachary Grimm, Charlotte Randolph, Olexander Buravov, Pavel Mykhailiuk, Laszlo Kurti
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-4p67k
 
Category: Organometallic Chemistry
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Working Paper
, Title:

Kinetics and Mechanism of the Protodeauration of Gold(I) β-Styrenyl Complexes.

, Authors: Mitch Rivers, Ross Widenhoefer
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-s9tvv
 
Category: Materials Chemistry
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Working Paper
, Title:

CuproGraf: readily accessible copper of enhanced electrical conductivity

, Authors: Matteo Formenti, Rosaria Ciriminna, Giorgia Lupi, Carlo Fanciulli, Cristina Della Pina, Riccardo Casati, Mario Pagliaro
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-4vs61
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

WatCon: A Python Tool for Analysis of Conserved Water Networks Across Protein Families

, Authors: Alfie-Louise R. Brownless, Travis Harrison-Rawn, Shina Caroline Lynn Kamerlin
Version undefined posted 18 April 2025
Posted
Apr 18, 2025
10.26434/chemrxiv-2025-8526g-v2
 
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