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2025
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Category: Theoretical and Computational Chemistry
,
Review
, Title:

Møller-Plesset Adiabatic Connection Theory for Diverse Noncovalent Interactions

, Authors: Etienne Palos, Heng Zhao, Kimberly J Daas, Eduardo Fabiano, Francesco Paesani, Stefan Vuckovic
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-cklf9
 
Category: Energy
,
Working Paper
, Title:

Batch Diagnosis of Batteries within One Second

, Authors: Shangwei Zhou, Wenjia Du, Paul R Shearing, Thomas Miller, Rhodri Jervis
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-0h02k
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Neuropeptides in the Extracellular Space of the Mouse Cortex Measured by Nanodialysis Probe Coupled with LC-MS

, Authors: Keyin Li, Weihua Shi, Yanqi Tan, Yu Ding, Alex Armstrong, Yurii Vlasov, Jonathan Sweedler
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-t3ggg
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Enabling Multireference Calculations on Multi-Metallic Systems with Graphic Processing Units

, Authors: Valay Agarawal, Rishu Khurana, Cong Liu, Matthew R. Hermes, Christopher Knight, Laura Gagliardi
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-8cn9b
 
Category: Materials Chemistry
,
Working Paper
, Title:

Fully-stretched, single-crystalline polymers of linear poly[n]catenanes

, Authors: Kaiyu Wang, Nakul Rampal, Ying Liu, Cailing Chen, Ha Nguyen, Felipe Gándara, Vivek Singh, Zichao Rong, Yuang Shi, Sebastian Neumann, Jackson Thomassian, Raynald Giovine, Punit Kumar, Robert Ritchie, Lingmei Liu, Yu Han, Ting Xu, Omar Yaghi
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-0r189
 
Category: Organic Chemistry
,
Working Paper
, Title:

Chemically Stable Tetrazine-Based Porous Organic Cages with Post-Synthetic Modification via iEDDA Reactions

, Authors: Ju Yang, Saisai Yu, Wendi Zhang, Dingyue Hu, Yutao Guan, Hongqin Li, Ming Liu
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-sgrlz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Defne Sarac, Diego Moreno-Martinez, Marie-Liesse Doublet, Christophe Raynaud
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-zxgqd-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Room-Temperature Phosphorescence Vapochromism Through Conformational Control

, Authors: Andrea Fermi, Sapna Gahlot, Eric Jorand, Simone d'Agostino, Yasi Dai, Fabrizia Negri, Corinne Moustrou, Marc Gingras, Paola Ceroni
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-t8ggf-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Towards Organic Mimics of Metallic Nanoparticles: Tuning and Enhancing Fluorescence in Binary Dye-Based Nanoparticles.

, Authors: Eleonore Kurek, Morgane Rosendale, Jean-Baptiste Verlhac, Sébastien Marais, Jonathan Daniel, Mireille Blanchard-Desce
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2024-42f7k-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Supramolecular polymerization through rotation of light-driven molecular motors

, Authors: Philippe Schiel, Mounir Maaloum, Emilie Moulin, Irina Nyrkova, Alexander Semenov, Damien Dattler, Lou-Ann Accou, Anastasia Christoulaki, Eric Buhler, Rémi Plamont, Jean-Marie Lehn, Nicolas Giuseppone
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2024-qbd2q-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Water-based synthesis of supported ultra-small High-Entropy Alloy nanoparticles

, Authors: Tobias Mølgaard Nielsen, Nicolas Schlegel, Adrián Sanz Arjona, Rebekka Klemmt, Rasmus Rohde, Tom Vosch, Espen Drath Bøjesen, Kirsten M. Ø. Jensen
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-74zqc-v2
 
Category: Organic Chemistry
,
Review
, Title:

Synthetic Methodologies for the Chemical Recycling of Fluorocarbons

, Authors: Shannon Farley, Mark Crimmin
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-78xsv-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Water uptake behaviour of semiconducting glasses formed from hybrid organic–inorganic perovskites

, Authors: Jay McCarron, Libbie Hardy, Olivia Dunlop, Isaiah Borne, Bethan Turner, Sam D. Harding, Lauren McHugh
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-3rmtm-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Syntheses of Ring Intact Limonoids:1,2-Dihydroazadirone, Azadirone, Azadiradione and Epoxyazadiradione

, Authors: He Sun, Shicheng Jin, Dawei Ma
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-9f9wf-v2
 
Category: Materials Science
,
Working Paper
, Title:

Modular Large Language Model Agents for Multi-Task Computational Materials Science

, Authors: Akshat Chaudhari, Janghoon Ock, Amir Barati Farimani
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-zkn81-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Biobased Synthesis of Alternating Copolysaccharides Utilizing Nanofibrous Cellulose Crystallites as a Template

, Authors: Takumi Haruno, Yoshinori Doi, Tomoki Ito, Kazuho Daicho, Ryosuke Kusumi, Hiroyuki Watanabe, Shuji Fujisawa, Tsuguyuki Saito
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-002vw-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Ice-binding of cellulose from first-principles

, Authors: Aakash Kumar, Dilip Gersappe
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-rfdhz-v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

2H Quadrupolar Coupling Constant: A Spectroscopic Ruler for Transition Metal–Hydride Bond Distances in Molecular and Surface Sites

, Authors: Domenico Gioffrè, Christophe Copéret, Cäcilie Müller, Scott R. Docherty, Alexander Yakimov
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-6mvmv-v2
 
Category: Energy
,
Working Paper
, Title:

Self-Forming Electrolytes Enable Calcium Plating and Stripping

, Authors: Zaher Slim, Patrik Johansson
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-tfdls
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Identification and quantification of THC and the synthetic cannabinoid MDMB-4en-PINACA in edible products seized by UK police in 2024

, Authors: Matthew Gardner, Kathryn Proctor, Martha Old, Gyles Cozier, Jennifer Scott, Oliver Sutcliffe, Stephen Husbands, Tom Freeman, Peter Sunderland, Christopher Pudney
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-3sk0t
 
Category: Polymer Science
,
Working Paper
, Title:

Modeling CO2 Adsorption in Flexible MOFs with Open Metal Sites via Fragment-Based Neural Network Potentials

, Authors: Omer Tayfuroglu, Seda Keskin
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-c85xt
 
Category: Catalysis
,
Working Paper
, Title:

Enabling Reliable Data-Driven Tafel Analysis

, Authors: Koki Muraoka, Ken Sakaushi, Akira Nakayama
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-m0tvc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Energy Transfer Mechanisms in Large Low-Bandgap Polymers from Time-Resolved Experiments and Nonadiabatic Molecular Dynamics Calculations

, Authors: Gabriel Phun, Dana Kern, Matthew Sfeir, Jason Azoulay, Bryan Wong
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-xn04j
 
Category: Catalysis
,
Working Paper
, Title:

Cobaloxime Catalyzed Carbene Insertion into N–H Bonds: A Streamlined Route to α-Amino Esters with Mechanistic Insights

, Authors: Keyang Wu, Kirklin McWhorter, Ayzia Ford, Liming Tan, Lidia Waidmann, Jesus Vazquez Hernandez, Madeline Garcia, Katherine Davis, Gang Li
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-bz3fj
 
Category: Catalysis
,
Working Paper
, Title:

The Evidence for Single-Atom Ru Catalysts Supported on N-Doped Graphdiyne/γ-Graphyne Quantum Dots is Questionable

, Authors: Valentin Rodionov, Reese Richardson
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-xclfn
 
Category: Catalysis
,
Working Paper
, Title:

Structure-Dependent Microkinetic Modeling of the CO2 Desorption with Surface Diffusion

, Authors: Bjarne Kreitz, Gandhali Kogekar, Raffaele Cheula, Franklin Goldsmith
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-l7135
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

CO2 Fixation and Release Mediated by Carbonate-Based Coordination Polymers

, Authors: Kentaro Kadota, Sae Matsui, Ayoub Traverson, Yuta Hori, Kanchana Sotho, Kei Morisato, Yoshitaka Aoyama, Yasuteru Shigeta, Yusuke Nishiyama, Satoshi Horike
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-lxhrg
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Engineering Polymeric Hydrogels, Nanogels, and Microgels for Next-Generation Tissue Regeneration: Materials, Mechanisms, and Translational Perspectives

, Authors: Ishita Mukherjee
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-qkt7j
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Lightweight Crystal Graph Neural Networks for Activation Energy Prediction in Organic Molecular Reactions

, Authors: Naoki Kitamura
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-cdcdb
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Revisiting the Hydration and Dehydration Behavior of Li3InCl6 and Li3InCl6·xH2O: Crystal Structure Determination of the Intermediate Hydrated Phase

, Authors: Martine Jacob, Sebastian Bette, Ivan da Silva, Hasan Yilmaz, Kerstin Wissel
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-b17lz
 
Category: Catalysis
,
Working Paper
, Title:

Aliovalent Doping of SrTiO3 for Photocatalytic Pollutant Remediation

, Authors: Mabel Day, Mahmoud Hamza, Cameron Shearer
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-2qz5z
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Novel Stability-Indicating Assay for Palbociclib: A Breakthrough in Anti-Breast Cancer Therapy

, Authors: Althaf hussain shaik, Ramakrishna reddy kotanka, Kirankumar Nalla
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-6g1w7
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Predicting Plasma Concentration–Time Profiles of Complex Drugs with Double Peaks Using Machine Learning: A Case Study with Veralipride

, Authors: Koichi Handa, Yuki Umemori, Michiharu Kageyama, Hiroaki Iwata
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-sqvzk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Harnessing Electrochemistry for Direct Deoxygenative Silylation of Alcohols and Ketones

, Authors: Peng Xiong, Hai-Chao Xu, Yi-Xian Zheng, Yuan-Xin Wu
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-v8zv7
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Protein-ligand data at scale to support machine learning

, Authors: Aled Edwards, Dafydd Owen, Target 2035 Working Group SGC Working Group
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-b009c
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Amber-OL15-ECC: an Amber force field for nucleic acids with improved ion binding properties

, Authors: Julie Puyo-Fourtine, Marie Zgarbova, Laetitia Kantin, Petr Jurecka, Elise Duboué-Dijon
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-bh1jx
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

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

, Authors: Brittany Antonczak, Tammy Thompson, Mindi DePaola, Gregory Rowangould
Version undefined posted 02 May 2025
Posted
May 02, 2025
10.26434/chemrxiv-2025-lmx3n-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Development, Scope, and Catalyst Selection in Boron-Catalyzed It-erative Glycosylation

, Authors: Kishor Harale, Chandana Sunil, Girish Sati, Annabel Ansel, Joshua Martin, Taylor Spiller, John Montgomery
Version undefined posted 05 May 2025
Posted
May 05, 2025
10.26434/chemrxiv-2025-0pjgb
 
Category: Materials Science
,
Working Paper
, Title:

Enhancing N-Type Organic Electrochemical Transistor Performance via Blending Alkyl and Oligoglycol Functionalized Polymers

, Authors: Seth Jackson, Garrett Collins, Thy Phan, James Ponder, Connor Bischak
Version undefined posted 05 May 2025
Posted
May 05, 2025
10.26434/chemrxiv-2025-lcpr5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Tuneable anion recognition at the lower rim of resorcin[4]arenes: strength, selectivity, and transport

, Authors: Deepshikha Priyadarshini, Ronedy Naorem, Marek P. Szymański, Oksana Danylyuk, Michał J. Chmielewski, Agnieszka Szumna
Version undefined posted 05 May 2025
Posted
May 05, 2025
10.26434/chemrxiv-2025-wv26b
 
Category: Energy
,
Working Paper
, Title:

O3 vs P2 sodium layered oxides: Comparative study on electrode-electrolyte reactivity and structural stability for cycling performance

, Authors: Juan Forero-Saboya, Yue Zhou, Stephen Browne, Ivan Moiseev, Chloe Pablos, John Abou-Rjeily, Arame Mboup, Clémence Alphen, Leiting Zhang, Biao Li, Artem Abakumov, Jean-Marie Tarascon, Sathiya Mariyappan
Version undefined posted 05 May 2025
Posted
May 05, 2025
10.26434/chemrxiv-2025-bqm36
 
Category: Physical Chemistry
,
Working Paper
, Title:

Data to Physics in Minutes: An Agentic Large Language Model Solves a Competitive Adsorption Puzzle

, Authors: Bingling Dai, Yuhang Song, Yibin Jiang, Cheng Wang
Version undefined posted 05 May 2025
Posted
May 05, 2025
10.26434/chemrxiv-2025-vnn2f
 
Category: Organic Chemistry
,
Working Paper
, Title:

Exo-selective Intramolecular (4+3) Cycloadditions to trans-Fused Perhydroazulenes: An Asymmetric Formal Synthesis of (−)-Pseudolaric acid B

, Authors: Zengsheng Yin, Yuxuan He, Guo Wei, Yuchen Zhou, Antonio Rizzo, Yun He, Elizabeth H. Krenske, Pauline Chiu
Version undefined posted 05 May 2025
Posted
May 05, 2025
10.26434/chemrxiv-2025-d0vx2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Architecture independent absolute solvation free energy calculations with neural network potentials

, Authors: Anna Katharina Picha, Sara Tkaczyk, Marcus Wieder, Stefan Boresch
Version undefined posted 05 May 2025
Posted
May 05, 2025
10.26434/chemrxiv-2025-hpcws
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Artificial Intelligence Guided Search for New CHIPs Comonomers

, Authors: Maliheh Shaban Tameh, Veaceslav Coropceanu, Thomas Purcell
Version undefined posted 05 May 2025
Posted
May 05, 2025
10.26434/chemrxiv-2025-kp25m
 
Category: Organic Chemistry
,
Working Paper
, Title:

The Synthesis of 1beta-Hydroxytestosterone, a Testosterone Metabolite of Xenobiotic Human Cytochrome P450 Enzymes from a Borylation of Androsta-1,4-diene-3,17-dione

, Authors: Anna Elizondo, Hadi Arman, Francis Yoshimoto
Version undefined posted 05 May 2025
Posted
May 05, 2025
10.26434/chemrxiv-2025-4n13d
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

MLMD: Machine Learning Velocities to Propagate Molecular Dynamics Simulations

, Authors: Guy Dayhoff, Sameer Varma
Version undefined posted 05 May 2025
Posted
May 05, 2025
10.26434/chemrxiv-2025-ds2pb
 
Category: Catalysis
,
Working Paper
, Title:

Photocatalytic H2O2 Synthesis Over Au9 Clusters and Au101 Nanoparticles: Does A Smaller Co-catalyst Always Perform Better?

, Authors: Xin Yi Lum, Chee Chuan Tan, D. J. Osborn, Abdulrahman S Alotabi, Xuan Yin Lee, Jirawat Assawakhajornsak, Gregory Metha, Gunther Andersson, Rohul Adnan
Version undefined posted 05 May 2025
Posted
May 05, 2025
10.26434/chemrxiv-2025-2pc0m
 
Category: Materials Chemistry
,
Working Paper
, Title:

Regioisomeric Engineering of Sterically Hindered Bright Near-Infrared Paraptosis Agents for Chemo-Photodynamic Therapy

, Authors: Xiang Wang, Xiaowan Han, Xiaoyuan Tian, Hosoowi Lee, Caihong Xiang, Chaorui Wang, Liang Luo, Hai-Yu Hu, Guangle Niu, Juyoung Yoon
Version undefined posted 05 May 2025
Posted
May 05, 2025
10.26434/chemrxiv-2025-j2mgt
 
Category: Organic Chemistry
,
Working Paper
, Title:

Hybrid antibiotics targeting the bacterial ribosome

, Authors: Seul Ki Yeon, Jenna Pellegrino, Tushar Raskar, Minh L. N. Tran, Mohamad Dandan, François Guérin, Manuel Einsiedler, Vincent Cattoir, James S. Fraser, Ian B. Seiple
Version undefined posted 05 May 2025
Posted
May 05, 2025
10.26434/chemrxiv-2025-bxcn7
 
Category: Materials Chemistry
,
Working Paper
, Title:

Room-Temperature Phosphorescence of Pyrene Using Perovskite as a Triplet-Sensitizing Matrix and Oxygen Barrier

, Authors: Hinako Ebe, Shusei Hattori, Junpei Igarashi, Mizuki Ohke, Aoi Hamatsu, Mai Anbe, Matthew Atteberry, Yitong Dong, Madalina Furis, Mamoru Kitaura, Jun Matsui
Version undefined posted 05 May 2025
Posted
May 05, 2025
10.26434/chemrxiv-2025-z2hcb
 
Category: Materials Chemistry
,
Working Paper
, Title:

Boehmite nanofiber–polymethylsilsesquioxane composite macroporous monoliths for high diffuse reflectance and improved machinability

, Authors: Gen Hayase
Version undefined posted 05 May 2025
Posted
May 05, 2025
10.26434/chemrxiv-2025-1k9k4
 
Category: Materials Chemistry
,
Working Paper
, Title:

Elucidating Quintet State Dynamics in Singlet Fission Oligomers and Polymers with Tetracene Pendants

, Authors: Jasleen K Bindra, Daniel Malinowski, Bernardo Salcido-Santa Cruz, Guiying He, Matthew Sfeir, Luis Campos, Jens Niklas,, Oleg Polektov
Version undefined posted 05 May 2025
Posted
May 05, 2025
10.26434/chemrxiv-2025-dnr6r
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Novel bivalent albumin binder for enhanced tumor retention of fibroblast activation protein-targeted radioligand

, Authors: Kazuma Nakashima, Keisei Yamaguchi, Kosuke Saito, Hiroyuki Watanabe, Masahiro Ono
Version undefined posted 05 May 2025
Posted
May 05, 2025
10.26434/chemrxiv-2025-4sqmw
 
Category: Materials Science
,
Working Paper
, Title:

Flame-retardant and mechanically strong transparent papers produced via synergistic chemical‒mechanical loosening of wood pulp

, Authors: Haoguo Zhang, Shun Ishioka, Noriyuki Isobe, Katsunori Kimoto, Satoshi Okada, Yohsuke Goi, Shuji Fujisawa, Tsuguyuki Saito
Version undefined posted 05 May 2025
Posted
May 05, 2025
10.26434/chemrxiv-2025-3tqlc
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Depleting autoreactive B-cells using targeted photodynamic therapy

, Authors: Kevin Venrooij, Theogiannis Papadimitriou, Daphne Dorst, Kimberly Bonger
Version undefined posted 05 May 2025
Posted
May 05, 2025
10.26434/chemrxiv-2025-88r80
 
Category: Organic Chemistry
,
Working Paper
, Title:

Conformation-dependent Luminescence and Thermal Phase Transition of Crystals of a Tetrahydropentalene Derivative Bearing Aromatic Rings with Frustrated Free Rotation

, Authors: Tomoki Nagaoka, Yasunori Matsui, Takuya Ogaki, Hiroyoshi Naito, Hiroshi Ikeda
Version undefined posted 05 May 2025
Posted
May 05, 2025
10.26434/chemrxiv-2025-vdfj6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Relativistic extended-coupled-cluster calculations of P, T -odd sensitivity parameters for diatomic molecules

, Authors: Kaushik Talukdar, Malaya K. Nayak, Nayana Vaval, Sourav Pal
Version undefined posted 05 May 2025
Posted
May 05, 2025
10.26434/chemrxiv-2025-sl53r
 
Category: Materials Chemistry
,
Working Paper
, Title:

4D Mapping of ZIF Biocomposites for High Protein Loading and Tunable Release Profiles

, Authors: Michael R. Hafner, Francesco Carraro, Behnaz Abbasgholi-NA, Simone Dal Zilio, Lingcong Ge, Michael R. Reithofer, Efwita Astria, Laura Villanova, Heinz Amenitsch, Christian Doonan, Paolo Falcaro
Version undefined posted 05 May 2025
Posted
May 05, 2025
10.26434/chemrxiv-2025-q50cb
 
Category: Catalysis
,
Working Paper
, Title:

Tin chloride metal salt modified carbon nitride for efficient hydrogen and hydrogen peroxide production from pure water via piezocatalysis

, Authors: Ying Pan, Luocheng Liao, Dan Qiao, Irene Lamata Bermejo, Yunya Liu, Ran Su, Nieves Lopez Salas
Version undefined posted 05 May 2025
Posted
May 05, 2025
10.26434/chemrxiv-2025-tzf6j
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure–activity relationships of fenarimol analogues with potent in vitro and in vivo activity against Madurella mycetomatis, the main causative agent of eumycetoma

, Authors: Hung Phat Duong, Dmitrij Melechov, Wilson Lim, Jingyi Ma, Kymberley Scroggie, Luxsika Rajendra, Ben Perry, Luiza Cruz, Peter Rutledge, Alice Motion, Wendy van de Sande, Matthew Todd
Version undefined posted 05 May 2025
Posted
May 05, 2025
10.26434/chemrxiv-2025-kj5x1
 
Category: Nanoscience
,
Working Paper
, Title:

NIR-triggered DNA etheno adducts photorepair with upconversion nanohybrids

, Authors: Laura Francés-Soriano, Gemma M. Rodríguez-Muñiz, Paloma Lizondo-Aranda, Delia Bellezza, María González-Bejar, Virginie Lhiaubet-Vallet
Version undefined posted 05 May 2025
Posted
May 05, 2025
10.26434/chemrxiv-2025-n6749
 
Category: Organic Chemistry
,
Working Paper
, Title:

Double Deoxygenative Coupling of Carboxylic Acids and Alcohols

, Authors: Vittorio Ciccone, Ryan E McNamee, Eva Lin, Cesar N. Prieto Kullmer, David MacMillan
Version undefined posted 05 May 2025
Posted
May 05, 2025
10.26434/chemrxiv-2025-mz8hz
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Cryopreservation and Post-Thaw Differentiation of Monocytes Enabled by Macromolecular Cryoprotectants which Restrict Intracellular Ice Formation

, Authors: Matthew Gibson, natalia Gonzalez-Martinez, Ruben M. F. Tomás, Akalabya Bissoyi, Agnieszka Nagorska, Alexandru Ilie
Version undefined posted 05 May 2025
Posted
May 05, 2025
10.26434/chemrxiv-2025-p0hwb
 
Category: Physical Chemistry
,
Working Paper
, Title:

Tracking Photothermal Heat Generation in ITO Nanocrystals and its Dissipation to their Surrounding Environment

, Authors: Boxi Li, Xiaobing Chen, Tanner A. Wilcoxson, Jiho Kang, Thomas M. Truskett, Delia J. Milliron, Carlos R. Baiz, Sean T. Roberts
Version undefined posted 05 May 2025
Posted
May 05, 2025
10.26434/chemrxiv-2025-vjjqz
 
Category: Materials Chemistry
,
Review
, Title:

Electrochemical Crystallization in Aqueous Electrolytes: Unlocking the Complex Chemistry of a Seemingly Simple Molecule

, Authors: Stephen Fuller, Evalyn Wilber, Kent Zheng
Version undefined posted 05 May 2025
Posted
May 05, 2025
10.26434/chemrxiv-2025-xnm59
 
Category: Energy
,
Working Paper
, Title:

Solvent-Mediated Electrolyte Design for Calcium Metal Batteries

, Authors: Zaher Slim, Carolina Cruz-Cardona, Clément Pechberty, Tomooki Hosaka, Zoran Mandić, Vladimir Panic, Patrik Johansson
Version undefined posted 05 May 2025
Posted
May 05, 2025
10.26434/chemrxiv-2025-rwt9q
 
Category: Energy
,
Working Paper
, Title:

4,4’-Hydrazobis(1-Methylpyridinium) as a 2-Electron Posolyte Molecule for Aqueous Organic Redox Flow Batter-ies

, Authors: Hélène Lebel, Dominic Rochefort, Calvine Lai, Thomas Boulanger, Alizée Débiais, Louis Hamlet, Meysam Maleki, Marc-Antoni Goulet
Version undefined posted 05 May 2025
Posted
May 05, 2025
10.26434/chemrxiv-2025-zz9t7
 
Category: Organic Chemistry
,
Working Paper
, Title:

Data Science-Guided Development of Deoxyfluorination Reagents with Enhanced Reactivity, Practicality, and Safety

, Authors: Madeline Ruos, Natalie Romer, Julie Deichert, Lady Mae Alabanza, Shivaani Gandhi, Giselle Brown, Richard Walroth, Karissa Cruz, Francis Gosselin, Allen Hong, Matthew Sigman, Abigail Doyle
Version undefined posted 05 May 2025
Posted
May 05, 2025
10.26434/chemrxiv-2025-l4zvs
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Obstacle detection during Navigation using Convolutional Neural Networks with LSTM

, Authors: Yash Mishra, Kedarnath Senapati
Version undefined posted 05 May 2025
Posted
May 05, 2025
10.26434/chemrxiv-2025-07bf4
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Catalytic Reduction of Dinitrogen via Hydroboration

, Authors: Shun Suginome, Atsushi Okochi, Taiji Nakamura, Asuka Konomi, Hiromasa Tanaka, Kazunari Yoshizawa, Yoshiaki Nishibayashi
Version undefined posted 06 May 2025
Posted
May 06, 2025
10.26434/chemrxiv-2025-b4kvl
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

An Efficient Machine Learning-Based Prediction Model for JAK2 Inhibitor pIC50

, Authors: Shengyao Liang
Version undefined posted 06 May 2025
Posted
May 06, 2025
10.26434/chemrxiv-2025-3v3gw-v3
 
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 06 May 2025
Posted
May 06, 2025
10.26434/chemrxiv-2025-j7lrm-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Crown ether-cycloparaphenylene hybrid multimacrocycles: Insights into supramolecular gas sensing and biological potential

, Authors: Yaning Hu, Tong Li, Taotao Su, Wudi Shi, Yabing Yu, Beibei Li, Menghua Li, Sheng Zhang, Yuan-Qing Xu, Qi Liu, Di Wu, Youzhi Xu
Version undefined posted 06 May 2025
Posted
May 06, 2025
10.26434/chemrxiv-2025-925jm-v2
 
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 06 May 2025
Posted
May 06, 2025
10.26434/chemrxiv-2025-f1hgn-v3
 
Category: Energy
,
Working Paper
, Title:

LASSO for CALPHAD model selection enables data-efficient thermodynamic modeling: an application in thermochemical hydrogen production materials

, Authors: Pinwen Guan, Bert Debusschere, Sean R. Bishop, Matthew Witman, Anthony H. McDaniel
Version undefined posted 06 May 2025
Posted
May 06, 2025
10.26434/chemrxiv-2024-jtfwd-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Materials Informatics Tools to Analyze Crystal Structures: Crystal Structure of the Novel Ternary Indide ErCo2In

, Authors: Yuriy Tyvanchuk, Sangjoon Lee, Volodymyr Babizhetskyy, Volodymyr Smetana, Anja-Verena Mudring, Mariya Dzevenko, Emil I. Jaffal, Balaranjan Selvaratnam, Anton O. Oliynyk
Version undefined posted 06 May 2025
Posted
May 06, 2025
10.26434/chemrxiv-2025-v32qr-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Spin-scaled double hybrids with long-range correction solve the TD-DFT overestimation problem in BODIPY dyes: benchmarking and experimental validation

, Authors: Shebual Sebastian, Vaughan Riley, Binuki Wanniarachchi, Chris Ritchie, Lars Goerigk
Version undefined posted 06 May 2025
Posted
May 06, 2025
10.26434/chemrxiv-2025-1mqbt-v2
 
Category: Polymer Science
,
Working Paper
, Title:

QC-Augmented GNNs for Few-Shot Prediction of Amorphous Polymer Properties via Multi-Scale Microstructures

, Authors: Yiwen Zhang, Zihao YE, Dejun HU, Shutao QI, Zuobang SUN, Junfeng YANG, Yan MA, Yi ZHANG, Junliang ZHANG, Zhiming LI
Version undefined posted 06 May 2025
Posted
May 06, 2025
10.26434/chemrxiv-2025-nt0jx-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Optoelectronic characterization for some of the thermally activated delayed fluorescence (TADF) emitters using Density Functional Theory (DFT).

, Authors: Mona Sunaydih Alsaeedi
Version undefined posted 06 May 2025
Posted
May 06, 2025
10.26434/chemrxiv-2025-pb7qw-v2
 
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 06 May 2025
Posted
May 06, 2025
10.26434/chemrxiv-2025-0ln4g-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Understanding the origin of stereoselectivity in the photochemical denitrogenation of 2,3-diazabicyclo[2.2.1]heptene and its derivatives with non-adiabatic molecular dynamics

, Authors: Leticia Adao Gomes, Steven Lopez
Version undefined posted 06 May 2025
Posted
May 06, 2025
10.26434/chemrxiv-2025-33ljh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computing L- and M-edge spectra using the DFT/CIS method with spin-orbit coupling

, Authors: Aniket Mandal, John Herbert
Version undefined posted 06 May 2025
Posted
May 06, 2025
10.26434/chemrxiv-2025-zfvnh
 
Category: Nanoscience
,
Working Paper
, Title:

N-Heterocyclic Carbenes Excel at Functionalizing Diverse Carbon Surfaces with Robust Organic Monolayers

, Authors: Milad Shamsi, Robert Mayall, Fereshteh Vajhadin, Sara Cheema, Dianne Lee, Ahmadreza Nezamzadeh, Andrea Martinez, Jialang Li, Vinay Saini, Philip Egberts, Justin Lomax, Paul Ragogna, Justin MacCallum, Cathleen Crudden, Viola Birss
Version undefined posted 06 May 2025
Posted
May 06, 2025
10.26434/chemrxiv-2025-5l1bd
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Spiro Hydantoins Can Reverse the Action of Positive Allosteric Modulators on GABAARs

, Authors: Dimosthenis Koinas, Xiaojuan Zhou, Karol S. Bruzik, Keith W. Miller
Version undefined posted 06 May 2025
Posted
May 06, 2025
10.26434/chemrxiv-2025-k0kqh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Enhancing Molecular Structure Elucidation with Reasoning-Capable LLMs

, Authors: Martin Priessner, Anna Tomberg, Jon Paul Janet, Richard Lewis, Magnus Johansson, Jonathan Goodman
Version undefined posted 06 May 2025
Posted
May 06, 2025
10.26434/chemrxiv-2025-8l64w
 
Category: Nanoscience
,
Working Paper
, Title:

Peptide photoimmobilization by thiol-ene chemistry for enhanced neural cell adhesion

, Authors: Yu-Liang Tsai, Sotiria Moschopoulou-Triantafyllidou, Jiyao Yu, Sa'id Albarqawi, Tommaso Marchesi D‘Alvise, Lothar Veith, Rüdiger Berger, Christopher Synatschke
Version undefined posted 06 May 2025
Posted
May 06, 2025
10.26434/chemrxiv-2025-3t1tl
 
Category: Organic Chemistry
,
Working Paper
, Title:

Carbenes Embedded in Cyclic Paraphenylenes: Detection, Ground State Spin-multiplicity, and Möbius Topology

, Authors: Ku Kajikawa, Francisco Martins, Ryo Murata, Eiichi Kayahara, Shigeru Yamago, Judy Wu, Manabu Abe
Version undefined posted 06 May 2025
Posted
May 06, 2025
10.26434/chemrxiv-2025-h3lv9
 
Category: Polymer Science
,
Working Paper
, Title:

Catalyst-free amino-yne click polymerization toward functional polyamides

, Authors: Jie Zhang, Jie Chen, Anjun Qin, Ben Zhong Tang
Version undefined posted 06 May 2025
Posted
May 06, 2025
10.26434/chemrxiv-2025-nfkgb
 
Category: Nanoscience
,
Working Paper
, Title:

Charge Transport through Linear Carbon Atomic Chains

, Authors: James M. F. Morris, Jarred Potter, Elena Gorenskaia, R. Tom Abram, Masnun Naher, Chiara E. Spano, Eloise L. Dixon, Amit Sil, Elodie Rousset, Simon J. Higgins, Richard J. Nichols, Paul J. Low, Andrea Vezzoli
Version undefined posted 06 May 2025
Posted
May 06, 2025
10.26434/chemrxiv-2025-srbwj
 
Category: Physical Chemistry
,
Working Paper
, Title:

Azobenzene DNA intercalator/cyclodextrin pseudo-rotaxane: from photoswitchable chirality and fluorescence to DNA melting control

, Authors: Olivier Abodja, Astrid Walrant, Sergii Rudiuk, Mathieu Morel, Damien Baigl
Version undefined posted 06 May 2025
Posted
May 06, 2025
10.26434/chemrxiv-2025-j1mtw
 
Category: Catalysis
,
Working Paper
, Title:

Synthesis of Cyclic Sulfilimines and Sulfoximines via Copper Mediated C(sp2)–H Sulfanylation of Benzylamines with a Catalytic Transient Directing Group

, Authors: Tsz-Kan Ma, Peerawat Saejong, King-Long Or, Callum S Begg, James A Bull
Version undefined posted 06 May 2025
Posted
May 06, 2025
10.26434/chemrxiv-2025-bfv34
 
Category: Catalysis
,
Working Paper
, Title:

Enzymatic Stereodivergent Synthesis of Azaspiro[2.y]alkanes

, Authors: Jennifer L. Kennemur, Yueming Long, Catherine J. Ko, Anuvab Das, Frances H. Arnold
Version undefined posted 06 May 2025
Posted
May 06, 2025
10.26434/chemrxiv-2025-m7201
 
Category: Organic Chemistry
,
Working Paper
, Title:

Direct Acylation of Alkyl and Aryl Bromides via Nickel-Catalyzed Aldehyde C–H Functionalization

, Authors: Sean Calvert, Austin Ventura, Aidan Cosgrove, John Montgomery
Version undefined posted 06 May 2025
Posted
May 06, 2025
10.26434/chemrxiv-2025-3pg3p
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Benchmarking the GW Approximation Against Coupled- Cluster Theory for 3d Transition Metals

, Authors: Laura Galleni, Daniel Escudero, Thomas-C. Jagau, Michiel van Setten, Maristella Alessio
Version undefined posted 06 May 2025
Posted
May 06, 2025
10.26434/chemrxiv-2025-9c6mn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Nickel-Catalyzed Cross-Dehydrogenative Aldehyde Allylation

, Authors: Ammar Ibrahim, Yuriko Fujisato, Paul Zimmerman, John Montgomery
Version undefined posted 06 May 2025
Posted
May 06, 2025
10.26434/chemrxiv-2025-gbv0j
 
Category: Catalysis
,
Working Paper
, Title:

Node-Solution Microenvironment Governs the Selectivity of Thioanisole Oxidation within Catalytic Zr-based Metal–Organic Framework

, Authors: Hafsa Abdul Ghuffar, Zaheer Masood, Bin Wang, Hyunho Noh
Version undefined posted 06 May 2025
Posted
May 06, 2025
10.26434/chemrxiv-2025-lr080
 
Category: Materials Science
,
Review
, Title:

Advances in Upconversion Nanoparticle Synthesis Methods for Photovoltaic Solar Cell

, Authors: Promise Ubah, Olumide Esan, Elvis Okoronkwo
Version undefined posted 06 May 2025
Posted
May 06, 2025
10.26434/chemrxiv-2025-t9974
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Electronic Manifestations of Scandide Contraction: Theoretical Photoelectron Spectroscopy of Monovalent Group 13 Compounds

, Authors: Jeanet Conradie, Kristian Torstensen, Pekka Pyykkö, Abhik Ghosh
Version undefined posted 06 May 2025
Posted
May 06, 2025
10.26434/chemrxiv-2025-cmpv3
 
Category: Polymer Science
,
Working Paper
, Title:

Effective Porous Filler Design for Streaming Potential-Driven Electropolymerization

, Authors: Suguru Iwai, Ryota Kirino, Elena Villani, Kosuke Sato, George Hasegawa, Norio Ishizuka, Kimihiro Matsukawa, Ikuyoshi Tomita, Shinsuke Inagi
Version undefined posted 06 May 2025
Posted
May 06, 2025
10.26434/chemrxiv-2025-94p81
 
Category: Catalysis
,
Working Paper
, Title:

Covalent Organic Framework Solid Solutions for Combined Near-Infrared Photodynamic and Drug Delivery Cancer Therapy

, Authors: Andrés Rodríguez-Camargo, Erdost Yildiz, Diego Juela, Felix Richard Fischer, Daniel Graf, Bibhuti Bhusan Rath, Christian Ochsenfeld, Matthias Bauer, Metin Sitti, Liang Yao, Bettina V. Lotsch
Version undefined posted 06 May 2025
Posted
May 06, 2025
10.26434/chemrxiv-2025-b0bbm
 
Category: Materials Chemistry
,
Review
, Title:

Accelerated Development of Energy Materials through Automation and Artificial Intelligence

, Authors: Abhishek Soni, Shipeng Jia, Corson Chao, Iwnetim Abate
Version undefined posted 06 May 2025
Posted
May 06, 2025
10.26434/chemrxiv-2025-tg9rn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photoinduced Cleavage of Alkenyl Fluorides for Nucleophilic Acyl Substitution via In Situ Generated Acyl Fluorides

, Authors: Emma Gogarnoiu, Melissa Griffin, Ajay Bansode, Joshua Paolillo, Joseph Bergen, Marvin Parasram
Version undefined posted 06 May 2025
Posted
May 06, 2025
10.26434/chemrxiv-2025-jgr1s
 
Category: Organic Chemistry
,
Working Paper
, Title:

Distance-Dependence of Photo-CIDNP in Biomimetic Tryptophan-Flavin Diads

, Authors: Tobias Theiss, Guzel Musabirova, Luca Gerhards, Irina S. Anisimova, Ben G. E. Zoller, Thi Ngoc Ha Nguyen, Dmitry Denisov, Anton Schmidt, Sabrina Panter, Stefan Weber, Christoph Tegenkamp, Ilia A. Solov’yov, Jörg Matysik, Tanja Gulder
Version undefined posted 07 May 2025
Posted
May 07, 2025
10.26434/chemrxiv-2025-vkx9l
 
Category: Polymer Science
,
Working Paper
, Title:

Fully Recyclable and Remarkably Robust Cross-linked Polyethylene Networks via Direct Free-Radical Copolymerization with Disulfide Dynamic Covalent Bonds

, Authors: Logan Fenimore, Mathew Suazo, Sarah Mitchell, Hadi Mohammadi, Kimberly Miller McLoughlin, Patryk Sewruk, Markus Busch, John Torkelson
Version undefined posted 07 May 2025
Posted
May 07, 2025
10.26434/chemrxiv-2025-00bmb
 
Category: Physical Chemistry
,
Working Paper
, Title:

Probing Isomers and Conformers by Cryogenic Ion Vibrational Spectroscopy: Deprotonated States of Valine and Aminovaleric Acid

, Authors: Lane Terry, Maddie Klumb, Deacon Nemchick, Robert Hodyss, J. Mathias WEBER
Version undefined posted 07 May 2025
Posted
May 07, 2025
10.26434/chemrxiv-2025-xf3d2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular Dynamics and Free Energy Perturbation Analysis of Guava (Psidium guajava) Leaf-Derived Inhibitors Against Coagulation Factor IXa

, Authors: Joseph De Luna, Shanahi Chelledie Gonzales, Jimuel Jan Nuqui, Evalyn Capinding, Corazon Sacdalan
Version undefined posted 07 May 2025
Posted
May 07, 2025
10.26434/chemrxiv-2024-zrhp9-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Review
, Title:

The Early-Modern History Of The Lead Acid Battery: 1840 To 1940

, Authors: Enrico Manfredi-Haylock, David Payne
Version undefined posted 07 May 2025
Posted
May 07, 2025
10.26434/chemrxiv-2025-93f7r-v2
 
Category: Materials Science
,
Review
, Title:

Injectable Biomaterials for Trabecular Bone Regeneration: Current Strategies and Future Directions

, Authors: Amna Sadiq, Paweł Sać, Nicolas Maciejewicz-Kamiński, Agata Goszczyńska, Miroslawa El Fray
Version undefined posted 07 May 2025
Posted
May 07, 2025
10.26434/chemrxiv-2025-nt10h-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Dibromocarbene Addition to Bicyclo[1.1.0]butanes: A Facile Route to Substituted Bicyclo[1.1.1]pentanes

, Authors: Flynn C. Attard, Andrii Slobodianyk, Roman Bychek, Yaroslav Panasiuk, Philipp Neigenfind, Luca Massaro, Michael Gardiner, Vadym V. Levterov, Phil S. Baran, Pavel K. Mykhailiuk, Lara R. Malins
Version undefined posted 07 May 2025
Posted
May 07, 2025
10.26434/chemrxiv-2024-rr5p5-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Combining Physics-Based Protein–DNA Energetics with Machine Learning to Predict Interpretable Transcription Factor-DNA Binding

, Authors: Carmen Al Masri, Jin Yu
Version undefined posted 07 May 2025
Posted
May 07, 2025
10.26434/chemrxiv-2025-mc5q4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Salt Effect on DNA Denaturation

, Authors: Daniel A. Ostrovsky, Mikhail V. Ostrovsky
Version undefined posted 07 May 2025
Posted
May 07, 2025
10.26434/chemrxiv-2025-kd4z0
 
Category: Chemical Engineering and Industrial Chemistry
,
Review
, Title:

Emerging Perspectives in Non-Newtonian Fluid Dynamics: Research Gaps, Evolving Methods, and Conceptual Limitations

, Authors: Ashish Garg, Bhargav Akkinepally, Jayati Sarkar, Sudip K. Pattanayek
Version undefined posted 07 May 2025
Posted
May 07, 2025
10.26434/chemrxiv-2025-9x1kj
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Multifunctional Anionic Cyclotriphosphazene-Based MOF Featuring a Heptanuclear Zn(II) Cluster for Selective Chemical Sensing and Efficient Photocatalytic Activity

, Authors: Afranur Pendar, Elif Özcan, Hüseyin Cengiz Yatmaz, Yunus Zorlu
Version undefined posted 07 May 2025
Posted
May 07, 2025
10.26434/chemrxiv-2025-861s1
 
Category: Nanoscience
,
Working Paper
, Title:

Optically Detected Magnetic Resonance on Carbene Molecular Qubits

, Authors: Simon Roggors, Nico Striegler, Thomas Unden, Oleksiy Khavryuchenko, Alon Salhov, Jochen Scharpf, Martin B. Plenio, Alex Retzker, Fedor Jelezko, Matthias Pfender, Philipp Neumann, Tim R. Eichhorn, Tobias A. Schaub, Ilai Schwartz
Version undefined posted 07 May 2025
Posted
May 07, 2025
10.26434/chemrxiv-2025-46g93-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

On the Influence of Salt Ions on the pH of Aqueous Solutions of Acetic Acid and Ammonia

, Authors: Pedro madeira
Version undefined posted 07 May 2025
Posted
May 07, 2025
10.26434/chemrxiv-2025-5n8k1
 
Category: Materials Science
,
Working Paper
, Title:

Hierarchical Porous Microparticles via micro-Continuous Liquid Interface Production of Lyotropic Liquid Crystal Templates

, Authors: Weiling Xia, Peiran Wei, Kaiwen Hsiao
Version undefined posted 07 May 2025
Posted
May 07, 2025
10.26434/chemrxiv-2025-ksj6x
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accurate calculation of electron paramagnetic resonance parameters for molybdenum compounds

, Authors: Maria Drosou, Iris Wehrung, Dimitrios A. Pantazis, Maylis Orio
Version undefined posted 07 May 2025
Posted
May 07, 2025
10.26434/chemrxiv-2025-t65dj-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Modelling and estimation of chemical reaction yields from high-throughput experiments

, Authors: Tatyana Krivobokova, Razvan-Andrei Morariu, Gianluca Finocchio, Boris Maryasin
Version undefined posted 07 May 2025
Posted
May 07, 2025
10.26434/chemrxiv-2023-w1nc5-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

A new perspective on aqueous electrolyte solutions

, Authors: Gerhard Schwaab, Simone Pezzotti
Version undefined posted 07 May 2025
Posted
May 07, 2025
10.26434/chemrxiv-2025-mwspf-v3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Towards the faster development of kinetic models for hemicellulose pyrolysis: An Evans-Polanyi-type approach

, Authors: Leandro Ayarde-Henríquez, Jacopo Lupi, Bernardo Ballotta, Stephen Dooley
Version undefined posted 07 May 2025
Posted
May 07, 2025
10.26434/chemrxiv-2025-wv370-v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Comparison of Bead-Spring and Site-Binding Models for Weak Polyelectrolytes

, Authors: Loris Burth, David Beyer, Christian Holm
Version undefined posted 07 May 2025
Posted
May 07, 2025
10.26434/chemrxiv-2025-v96zp-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Reprocessable and highly creep-resistant covalent adaptable networks incorporating azine dynamic cross-links via free-radical polymerization

, Authors: Mathew Suazo, John Torkelson
Version undefined posted 07 May 2025
Posted
May 07, 2025
10.26434/chemrxiv-2025-vt1rt-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

CytroCell in Aqueous Solution: a Computational and DRIFT Spectroscopy Insight

, Authors: Anne-Sylvie Fabiano Tixier, Nicolas Michel, Rosaria Ciriminna, Giovanna Li Petri, Giuseppe Angellotti, Ana Rosa Garcia, Mario Pagliaro
Version undefined posted 07 May 2025
Posted
May 07, 2025
10.26434/chemrxiv-2025-66n21
 
Category: Physical Chemistry
,
Working Paper
, Title:

Enhanced Prediction of Absorption and Emission Wavelengths of Organic Compounds through Hybrid Graph Neural Network Architectures

, Authors: Dat P. Nguyen, Quyet M. Le, Hoa T. P. Tran, Phuc T. Le, Tin V.T. Nguyen
Version undefined posted 07 May 2025
Posted
May 07, 2025
10.26434/chemrxiv-2025-rcwxh
 
Category: Materials Chemistry
,
Working Paper
, Title:

Bonding-imposed crystallization of 1D nanostructures based on a luminescent and anisotropic 2D van der Waals crystal

, Authors: Steven J. Allison, Soyeong Kwon, Mashnoon A. Sakib, Yinong Zhou, Marshall Campbell, Griffin M. Milligan, SebastianYepez Rodriguez, Jinyu Liu, Dmitri Leo Mesoza Cordova, Takashi Taniguchi, Kenji Watanabe, SungWoo Nam, Ruqian Wu, Maxim R. Shcherbakov, Luis A. Jauregui, Maxx Q. Arguilla
Version undefined posted 07 May 2025
Posted
May 07, 2025
10.26434/chemrxiv-2025-h1qbm
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A de novo designed protein with versatile metal binding and tunable hydrolytic activity

, Authors: Alexander Hoffnagle, Suppachai Srisantitham, Maximilian Neeley, F. Akif Tezcan
Version undefined posted 07 May 2025
Posted
May 07, 2025
10.26434/chemrxiv-2025-5q91n
 
Category: Organic Chemistry
,
Working Paper
, Title:

Accessing N-Unprotected Unnatural α-Amino Acids by Half-Sandwich Chiral-at-Metal Aldehyde Catalysis: Scope and Mechanistic Study

, Authors: Gang Chen, Hui Liang, Jing Zhao, Chuanyong Wang, Shuming Chen, Jiajia Ma
Version undefined posted 07 May 2025
Posted
May 07, 2025
10.26434/chemrxiv-2025-xsk7p
 
Category: Catalysis
,
Working Paper
, Title:

Regiodivergent α- and β-Functionalization of Saturated N-Heterocycles by Photocatalytic Oxidation

, Authors: Jonas W. Rackl, Alexander F. Müller, Antonia Profyllidou, Helma Wennemers
Version undefined posted 07 May 2025
Posted
May 07, 2025
10.26434/chemrxiv-2025-14hmc
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Activity-based FRET detection of glycan turnover in microbiomes

, Authors: Conor J. Crawford, Greta Reintjes, Vipul Solanki, Manuel G. Ricardo, Jens Harder, Rudolf Amann, Jan-Hendrik Hehemann, Peter H. Seeberger
Version undefined posted 07 May 2025
Posted
May 07, 2025
10.26434/chemrxiv-2025-7gld3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Designing a Comparative Proteomics Experiment: Retention-time Alignment and Imputation Algorithms Affect Statistical Comparisons Between Samples

, Authors: Jessica Conforti, Constantine Breus, Elyssia Gallagher
Version undefined posted 07 May 2025
Posted
May 07, 2025
10.26434/chemrxiv-2025-br39q
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Small molecule activation by plutonium(III) and uranium(III) organometallic complexes

, Authors: Megan Keener, Thayalan Rajeshkumar, Cambell Conour, Joshua Woods, Laurent Maron, Polly Arnold
Version undefined posted 07 May 2025
Posted
May 07, 2025
10.26434/chemrxiv-2025-8r3ml
 
Category: Nanoscience
,
Working Paper
, Title:

Annealing-Driven Phase Control Enables Plasmonic Tunability in Alloy Nanoparticles

, Authors: Noah Mason, Anthony Branco, Sunhao Liu, Maelisse Trancart, Sangmin Jeong, Connor Sullivan, Sarah Dawes, Smita Chatterjee, Sophia Manukian, Dugan Hayes, Lina Quan, Michael Ross
Version undefined posted 07 May 2025
Posted
May 07, 2025
10.26434/chemrxiv-2025-rcqdx
 
Category: Polymer Science
,
Working Paper
, Title:

Bottom-up simulation, reconstruction, and quantification of macromolecule sequences from experimental polymerizations

, Authors: Supraja Chittari, Peter Dykeman-Bermingham, Bridgette Elder, Abigail Knight
Version undefined posted 07 May 2025
Posted
May 07, 2025
10.26434/chemrxiv-2025-j3mv8
 
Category: Materials Chemistry
,
Working Paper
, Title:

Melem-PDI polymer network as efficient positive electrode for rechargeable lithium and magnesium batteries

, Authors: Ruth Gomes, Jan Kraus, Igor Krivtsov, Vivek Wakchaure, Sibylle Riedel, Zhirong Zhao Karger, Johannes Liessem, Martin Oschatz, Maximilian Fichtner, Radim Beranek, Max von Delius
Version undefined posted 07 May 2025
Posted
May 07, 2025
10.26434/chemrxiv-2025-1l7xn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Why the Electron Chooses One of Two Symmetry-Related Paths in the Type II Bacterial Photosynthetic Reaction Centers

, Authors: Rongmei Judy Wei, Christine Kirmaier, Dewey Holten, Jan Kern, Philip D. Laible, Deborah K. Hanson, Gehan Ranepura, Md. Raihan Uddin, Jose Ortiz-Soto, Marilyn R. Gunner
Version undefined posted 07 May 2025
Posted
May 07, 2025
10.26434/chemrxiv-2025-lp475
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Isolable Diaryl Bismuthides: Access to Acyl Bismuthanes and Visible-Light-Induced Reversible Carbon Monoxide Extrusion/Insertion

, Authors: Felix Geist, Benedikt Narz, Darian Boguslawski, Tobias Dunaj, Sascha Reith, Jordi Poater, Crispin Lichtenberg
Version undefined posted 08 May 2025
Posted
May 08, 2025
10.26434/chemrxiv-2025-m45jv
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

N-N Coupling of Nitrosyl Ligands in a Dinitrosyl Iron Complex Mediated by Exogenous Acids

, Authors: Daniel Beagan, Ethan Zars, Sarah Reed, Nicolai Lehnert, Nathaniel Szymczak
Version undefined posted 08 May 2025
Posted
May 08, 2025
10.26434/chemrxiv-2025-9z9lk
 
Category: Catalysis
,
Working Paper
, Title:

A Density Functional Theory Investigation of Ammonia Oxidation Pathways on Nickel Oxide

, Authors: Brendan D. Paget, Shayne J. Johnston, Henry Lim, Leanne D. Chen
Version undefined posted 08 May 2025
Posted
May 08, 2025
10.26434/chemrxiv-2025-hr16j
 
Category: Nanoscience
,
Working Paper
, Title:

From Spheres to Cones: Structural Instabilities and Acidity at Conical Regions in Trivalent Metal Ion Nano-clusters

, Authors: Jihong Shi, Han Nguyen, Mateo Pescador Arboleda, Styliani Consta
Version undefined posted 08 May 2025
Posted
May 08, 2025
10.26434/chemrxiv-2025-9b03l
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Targeted Detection of Phospholipid Aldehydes in Living Cells by Oxime Ligation

, Authors: Jacob Vance, Wei-An Chen, Palina Nepachalovich, Caroline Knittel, Maria Fedorova, Neal Devaraj
Version undefined posted 08 May 2025
Posted
May 08, 2025
10.26434/chemrxiv-2025-mcddd
 
Category: Organic Chemistry
,
Working Paper
, Title:

Phosphine mediated (3 + 2) cycloaddition of electron-poor terminal alkynes: a concise route to pre-methylenomycin C lactone.

, Authors: Alexander Wright, Chenxi Zhang, Jing Cao, Yuji Nakano, Lucia Sanchez, Julia DeBono, Sankeert Kapatkar, Gregory Challis, David Lupton
Version undefined posted 08 May 2025
Posted
May 08, 2025
10.26434/chemrxiv-2025-81h0s
 
Category: Physical Chemistry
,
Working Paper
, Title:

Chloro-substitution in cyclophane-type TIPS-pentacene dimers produces ISC-born triplets after singlet fission

, Authors: Aisworika Mohanty, Sushil Lambud, Arka Pratim Ghosh, Robert Bittl, Naitik Panjwani, Kalishankar Bhattacharyya, Sandeep P. More, Jyotishman Dasgupta
Version undefined posted 08 May 2025
Posted
May 08, 2025
10.26434/chemrxiv-2025-6b2w6
 
Category: Catalysis
,
Working Paper
, Title:

MOF-derived NiFe@C catalysts for the methanation of CO2 under dynamic H2 dropout conditions

, Authors: Leif Rohrbach, Christian Wilhelm, Wolfgang Kleist
Version undefined posted 08 May 2025
Posted
May 08, 2025
10.26434/chemrxiv-2025-3f794
 
Category: Polymer Science
,
Working Paper
, Title:

Charge Regulation Dramatically Enhances Weak Polyelectrolyte Complexation

, Authors: David Beyer, Christian Holm, Zhen-Gang Wang
Version undefined posted 08 May 2025
Posted
May 08, 2025
10.26434/chemrxiv-2025-tkcg2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

RNA Binding Mechanism of the FUS Zinc Finger in Concert with Its Flanking Intrinsically Disordered Region

, Authors: Soichiro Kijima, Akio Kitao
Version undefined posted 08 May 2025
Posted
May 08, 2025
10.26434/chemrxiv-2025-f2pjt
 
Category: Organic Chemistry
,
Working Paper
, Title:

Asymmetric Total Synthesis of (–)-Crotonine G and (–)-Crotonolide D

, Authors: Hao Yu, Yutaro Hatano, Peng–Jui Chen, Scott Virgil, Brian M. Stoltz
Version undefined posted 08 May 2025
Posted
May 08, 2025
10.26434/chemrxiv-2025-zh07z
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure and activity of conopressins: Insights into in silico oxytocin/V2 receptor interactions, anti-inflammatory potential, and behavioural studies.

, Authors: Pooja Dhurjad, Rabi Bazaz, Satyam Pati, Manoj Dandekar, Chandraiah Godugu, Rajesh Sonti
Version undefined posted 08 May 2025
Posted
May 08, 2025
10.26434/chemrxiv-2025-404tn
 
Category: Catalysis
,
Working Paper
, Title:

How Cation Size Modulates Anion Effect in CO2 Electroreduction: Insights From Operando-Mimicking Modeling

, Authors: Ke Ye, Yulan Han, Fan Wu, Xiran Cheng, Zhiyao Duan, Guozhen Zhang, Peijun Hu, Mårten Ahlquist
Version undefined posted 08 May 2025
Posted
May 08, 2025
10.26434/chemrxiv-2025-k2nn1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Electrochemical and Mechanical Evolution of Sulfide-Based Solid Electrolytes: Insights from Operando XPS and Cell Pressure Measurements

, Authors: Valerie Siller, Linfeng Xu, Laurent Castro, Aurélie Guéguen, Mario El Kazzi
Version undefined posted 08 May 2025
Posted
May 08, 2025
10.26434/chemrxiv-2025-spbvc
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

The kinetics to redefine green flavours and fragrances: solvent-free, enzyme-assisted transesterification of rose geranium oil using wool-immobilised Pseudomonas fluorescens lipase

, Authors: Alisa Wikaputri, Azimmatul Ihwaha, Derek Irvine, Robert Stockman, Stephen Grebby, Parimala Shivaprasad
Version undefined posted 08 May 2025
Posted
May 08, 2025
10.26434/chemrxiv-2025-bq2mm
 
Category: Energy
,
Working Paper
, Title:

Flash Synthesis of High-Performance Sub-Micron Low-Disorder NCA Cathode Single Crystals

, Authors: Thomas E Ashton, Shutao Wang, Michael J Johnson, Callum J Chisnall, Matthew G Tucker, Helen Playford, Alexander J E Rettie, Jiacheng Wang, Yang Xu, Jawwad A Darr
Version undefined posted 08 May 2025
Posted
May 08, 2025
10.26434/chemrxiv-2025-vrh6b
 
Category: Catalysis
,
Working Paper
, Title:

In situ structural evolution and activity descriptor of atomically dispersed catalysts during nitrate electroreduction

, Authors: Daniel S. Braga, Angus Pedersen, Mohd Riyaz, Jesús Barrio, Alexander Bagger, Itamar T. Neckel, Thiago M. Mariano, Manuel E. G. Winkler, Ifan E. L. Stephens, Maria Magdalena Titirici, Raphael Nagao
Version undefined posted 09 May 2025
Posted
May 09, 2025
10.26434/chemrxiv-2025-318hs
 
Category: Catalysis
,
Working Paper
, Title:

Chemoselective Oxygenation at C(sp3)-H over C=C Bonds Guided by Polarity Enhancement

, Authors: Filippo Scarchilli, Marco Galeotti, Sergio Sisti, Jacopo Mancini, Andrea Meuti, Martina Cottone, Michela Salamone, Miquel Costas, Massimo Bietti
Version undefined posted 09 May 2025
Posted
May 09, 2025
10.26434/chemrxiv-2025-gtd5f
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Escherichia coli ribosomes support translation of (R) and (S) β2-hydroxyacids in vitro: a structural and biochemical study

, Authors: Chandrima Majumdar, Alexandra Kent, Noah Hamlish, Cathy Zhu, Katelyn Fitzgerald, Alanna Schepartz, Jamie Cate
Version undefined posted 09 May 2025
Posted
May 09, 2025
10.26434/chemrxiv-2025-d1896
 
Category: Materials Chemistry
,
Working Paper
, Title:

Organic chromophores as acceptors in Homometallic Yb Molecular Cluster Aggregates for Near-Infrared to Visible Linear Light Upconversion in Solution

, Authors: Rita B. Cevallos Toledo, Guillermo Mínguez Espallargas, María González-Béjar, Julia Pérez-Prieto
Version undefined posted 09 May 2025
Posted
May 09, 2025
10.26434/chemrxiv-2025-xjhbn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Bench-stable reagents for modular access to persulfuranyl scaffolds

, Authors: Renzhe Li, Chang Liu, Chao Hu, Jet Tsien, Michael Hayes, Si-Jie Chen, Yuzuru Kanda, Rohan Merchant, Bryan Matsuura, Tian Qin
Version undefined posted 09 May 2025
Posted
May 09, 2025
10.26434/chemrxiv-2025-1p2lw
 
Category: Chemical Education
,
Working Paper
, Title:

Enhancing Understanding of Biomedical Polymers through a KEEN Module: A Case Study in Organic Chemistry Education

, Authors: Koyal Garg, Erin Whitteck
Version undefined posted 09 May 2025
Posted
May 09, 2025
10.26434/chemrxiv-2025-t30vg
 
Category: Physical Chemistry
,
Working Paper
, Title:

Versatile high-sensitivity EPR using superconducting spiral microresonators

, Authors: Gediminas Usevicius, Mantas Simenas, Blaise L. Geoghegan, Oscar W. Kennedy, Ignas Pocius, Patrick Hogan, Ana Villanueva Ruiz de Temino, Jean-Baptiste Verstraete, Paulina Verbaityte, Angeliki Chatziathanasiou, G. Antilen Jacob, Mindaugas Kamarauskas, Marius Treideris, Paulius Gecys, Joseph Alexander, Vidmantas Kalendra, Juras Banys, Maxie M. Roessler, John J.L. Morton
Version undefined posted 09 May 2025
Posted
May 09, 2025
10.26434/chemrxiv-2025-c3qv1
 
Category: Analytical Chemistry
,
Review
, Title:

Intelligent Sensor-array for the Electrochemical Analysis of Hydroxyurea in Blood Samples of Children Affected by Sickle Cell Anemia

, Authors: Rajendra Prasad Shukla, Matan Aroosh, Remi Cazelles, Russell E. Ware, Alexander A. Vinks, Hadar Ben-Yoav
Version undefined posted 09 May 2025
Posted
May 09, 2025
10.26434/chemrxiv-2025-2f9sf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Simulations of solvent effects on excited state dynamics of p-DAPA, a red single benzene-based fluorophore

, Authors: Anita Houston Adams, Alice R. Walker
Version undefined posted 09 May 2025
Posted
May 09, 2025
10.26434/chemrxiv-2025-4hcdg-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Selective Recognition and Sensing of Biologically Important Phosphates Using Triptycene-Based Anion Receptors

, Authors: Ahmad F. Kassir, Daniel Lupp, Jakub Grabowski, Jaroslaw M. Granda, Janusz Jurczak
Version undefined posted 09 May 2025
Posted
May 09, 2025
10.26434/chemrxiv-2022-lb9cf-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Simple Access to 2,5-Disubstituted Thiazoles via Cyclisation of N-Substituted α-Amino Acids

, Authors: Hajar Aledwan, Guy Zimmermann, Natalia Fridman, Georgios Vassilikogiannakis, Abed Saady
Version undefined posted 09 May 2025
Posted
May 09, 2025
10.26434/chemrxiv-2025-z54vj-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

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

, Authors: Hannah Lohman, Yalin Li, Xinyi Zhang, Victoria Morgan, Shion Watabe, Lewis Stetson Rowles, Roland Cusick, Jeremy Guest
Version undefined posted 09 May 2025
Posted
May 09, 2025
10.26434/chemrxiv-2025-zb1r0-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Organic Solubility Prediction at the Limit of Aleatoric Uncertainty

, Authors: Lucas Attia, Jackson W. Burns, Patrick S. Doyle, William H. Green
Version undefined posted 09 May 2025
Posted
May 09, 2025
10.26434/chemrxiv-2024-93qp3-v2
 
Category: Catalysis
,
Working Paper
, Title:

Preparation of Pyridine(Diimine) Bismuth Cations and Demonstration of Versatile Lewis Acid Activity

, Authors: Anthony Alfaro, Valerie Schmidt
Version undefined posted 09 May 2025
Posted
May 09, 2025
10.26434/chemrxiv-2025-gpfhs
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Bridging the Gap Between Synchrotron and Laboratory-Based In Situ Powder Diffraction

, Authors: Simon Vornholt, John Ferrari, Bryce Mullens, Bryan Sanchez Monserrate, Jan Hofmann, Peter Chupas, Karena Chapman
Version undefined posted 09 May 2025
Posted
May 09, 2025
10.26434/chemrxiv-2025-rz128
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Modular Grid Optodes for Simultaneous Multiparameter Imaging via RGB Detection: a Spatially Patterned Approach to High-Resolution Chemical Sensing

, Authors: Andrey Kalinichev, Martin Rasmussen, Felix Hoch, Zuzanna Parnicka, Jacek Fiutowski, Klaus Koren, Casper Kunstmann
Version undefined posted 09 May 2025
Posted
May 09, 2025
10.26434/chemrxiv-2025-tgb9z
 
Category: Catalysis
,
Working Paper
, Title:

On the Hydrolysis of the Urethane Bond Catalyzed by Pseudomonas sp. MIS38 Lipase: a QM/MM Mechanistic Insight

, Authors: Luís M. C. Teixeira, Pedro Paiva, Martin B. Johansen, Andreas Sommerfeldt, Allan R. Petersen, Laura Rotilio, Alexander Sandahl, J. Preben Morth, Peter Westh, Daniel E. Otzen, Pedro A. Fernandes, Maria J. Ramos
Version undefined posted 09 May 2025
Posted
May 09, 2025
10.26434/chemrxiv-2025-0pjdq
 
Category: Materials Science
,
Working Paper
, Title:

N-Heterocyclic Carbenes as Clickable Molecular Anchors for Electrochemical Surface Functionalization

, Authors: Antoine Juneau, Ahmadreza Nezamzadeh, Béatrice Laberge, Anastasia Messina, Justin Lomax, Jashanpreet Kaur, Vikram Singh, Thilini M. Suduwella, Mark D. Aloisio, Paul J. Ragogna, Cathleen M. Crudden, Janine Mauzeroll
Version undefined posted 09 May 2025
Posted
May 09, 2025
10.26434/chemrxiv-2025-gqc99
 
Category: Polymer Science
,
Working Paper
, Title:

Polymer microstructure directs the solvent-selective swelling response of polymer brushes

, Authors: Adam Humpal, Alexander Dhupar, Ram Prasad Sekar, Nancy Muyanja, Anuj Chauhan, Ramya Kumar
Version undefined posted 09 May 2025
Posted
May 09, 2025
10.26434/chemrxiv-2025-wzjn8
 
Category: Catalysis
,
Working Paper
, Title:

Insights from Reactions of Phylogenetically Related Thioesterases with Semi-Synthetic Substrates

, Authors: Zachary Litman, Yuanhuang Chen, David H. Sherman
Version undefined posted 09 May 2025
Posted
May 09, 2025
10.26434/chemrxiv-2025-mkxqz
 
Category: Polymer Science
,
Working Paper
, Title:

Recyclable Ethylene-Vinyl Acetate Covalent Adaptable Networks and Their Structure-Property Relationships

, Authors: Logan Fenimore, Mathew Suazo, Boran Chen, Stephanie Barbon, Hayley Barbon, Evelyn Auyeung, Colin Li Pi Shan, John Torkelson
Version undefined posted 09 May 2025
Posted
May 09, 2025
10.26434/chemrxiv-2025-d9s5r-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Multi-objective Bayesian optimization for experimental design in copolymerization and revealing chemical mechanism of Pareto fronts

, Authors: Hiromu Yamada, Shogo Takasuka, Shunto Oikawa, Yosuke Harashima, Tomoaki Takayama, Aniruddha Nag, Araki Wakiuchi, Tsuyoshi Ando, Tetsunori Sugawara, Miho Hatanaka, Tomoyuki Miyao, Takamitsu Matsubara, Yu-ya Ohnishi, Hiroharu Ajiro, Mikiya Fujii
Version undefined posted 09 May 2025
Posted
May 09, 2025
10.26434/chemrxiv-2025-5kf7z-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Gold nanoparticles capped with liquid crystalline azobenzene ligands: the effect of terminal groups on particle aggregation

, Authors: Ran Kato, Nobuyuki Hara, Jun Yoshida
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-0tl66-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Design principles for air tolerance in pyridinium-based flow batteries

, Authors: Mark Edgell Carrington, Erlendur Jónsson, Clare Grey
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-70hqf
 
Category: Catalysis
,
Working Paper
, Title:

Oxidation-enhanced piezocatalytic activity in carbon nitride-based catalysts for hydrogen and hydrogen peroxide production

, Authors: Ying Pan, Luocheng Liao, Xinwen Zhang, Yunya Liu, Ran Su, Nieves Lopez Salas
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-jz77q
 
Category: Organic Chemistry
,
Working Paper
, Title:

Controlling the Helicity and Handedness of Polyaromatics with Isobenzofuranophane

, Authors: Abhijeet Agrawal, Israa Shioukhi, Yinon Deree, Benny Bogoslavsky, Ori Shalev, Roy Hoffman, Ori Gidron
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-9wd5l
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Mechanochemistry of Phosphate Esters with External Electric Fields

, Authors: Zhaoran Zhu, James P. Ewen
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-1ds9r
 
Category: Materials Science
,
Working Paper
, Title:

Impact of Surface Functionalization on the Electronic and Optical Properties of Ti2C MXenes

, Authors: Sruthi T, Kavyasree N, Sneha A K, Vincent Mathew
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-8q56d
 
Category: Physical Chemistry
,
Working Paper
, Title:

Unraveling the effects of Fe-incorporation on high-performance water-splitting MIS photoanodes

, Authors: Kanokwan Klahan, Gilles Patriarche, Osmane Camara, Rüdiger-A. Eichel, Sylvain Chambon, Patrick Garrigue, Sareeya Bureekaew, Gabriel Loget, Pichaya Pattanasattayavong
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-hm350
 
Category: Catalysis
,
Working Paper
, Title:

Net enhanced 1H NMR signals in symmetric molecules produced via heterogeneous hydrogenation with parahydrogen over immobilized metal complexes

, Authors: Simon Babenko, Ivan Skovpin, Dudari Burueva, Nazim Mustafin, Nikita Chukanov, Larisa Kovtunova, Igor Koptyug
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-6566s
 
Category: Energy
,
Working Paper
, Title:

Contact loss in all solid-state Li-ion batteries via deposition of impurities

, Authors: Sundeep Vema, James Gott, Hao Yin, Ashley Roach, Geoff West, Norman Fleck, Vikram Deshpande, Clare Grey
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-qfm1t
 
Category: Materials Science
,
Working Paper
, Title:

Elastic properties of [Cu(Cl-acac)2] investigated by single crystal micro-focused X-ray diffraction.

, Authors: Arnaud Grosjean
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-4sqnp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Velocity Rescaling in Surface Hopping Based on Atomic Contributions to Electronic Transitions

, Authors: Eduarda Sangiogo Gil, Lea M. Ibele, Richard Bleyer, Leticia González
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-gc95h
 
Category: Organic Chemistry
,
Working Paper
, Title:

Kinetically controlled hetero-fusion is a systems-level behaviour of polymer nanoparticle populations

, Authors: Stephen Fielden, Sean Collins, Matthew Derry, Caterina Ducati, Simon Fairclough, Alisha Miller, Rachel O'Reilly, Paul Topham
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-b44d7
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A new method for the simulation of catalyst deactivation in fixed- and fluidized-bed reactors

, Authors: Mauro Andrea Pappagallo, Tilman Schildhauer, Oliver Kroecher, Emanuele Moioli
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-9c7bz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Design Rules to Engineer the Spin Structure of Cr4+ Molecular Qubits via Matrix Modularity

, Authors: Lorenzo Baldinelli, Diego Sorbelli, Michael Toriyama, Giovanni Bistoni, Filippo De Angelis, Giulia Galli
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-79sw7-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Characterization of a semiquinone radical bound in the active site of respiratory complex I by hyperfine EPR spectroscopy

, Authors: Eleanor Clifford, John Wright, Alberto Collauto, Judy Hirst, Maxie Roessler
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-br3z5
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A versatile setup for determining the hydrogen and oxygen permeability of electrolyzer membranes and MEAs

, Authors: Leander Treutlein, Ali Javed, Hans Kungl, André Karl, Tobias Hilche, Eva Jodat, Rüdiger-A Eichel
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-zb4vb
 
Category: Materials Chemistry
,
Working Paper
, Title:

Homogeneous Boroaluminate Xerogels: Synthesis, Characterization, and Catalysis

, Authors: Michal Mlynek, Aleš Stýskalík, Jaroslav Dorošenko, Petr Machač, Tomáš Pokorný, Lucie Šimoníková, Jiří Pinkas, Zdeněk Moravec
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-jdbrv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Autopylot: Pragmatic Excited State Electronic Structure Benchmarking

, Authors: Gregory Curtin, Madeline Thomas, Elisa Pieri
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-stlqg
 
Category: Catalysis
,
Working Paper
, Title:

N2 as a Quantitative FTIR Probe Molecule for Reliable Assessment of the Dispersion of Ru Supported on Hydroxyapatite

, Authors: Sabrina Akrour, Alexandre Vimont, Guylène Costentin, Cyril Thomas
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-tkns7
 
Category: Catalysis
,
Working Paper
, Title:

Monodentate Halogen Bond Activation of Aziridines in Formal [3+2] Cycloadditions

, Authors: Mattis Damrath, Boris Johannes Nachtsheim
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-p7t3t
 
Category: Nanoscience
,
Working Paper
, Title:

Tight-Anchoring of Gold Nanoparticles to Polymer-Wrapped Semiconducting Single-Walled Carbon Nanotubes for Biosensor Applications

, Authors: Brendan Mirka, Jianfu Ding, François Lapointe
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-94k61
 
Category: Materials Chemistry
,
Working Paper
, Title:

Partially Exfoliated and Oxidized V2CTx MXene as a Beneficial Support for the Oxygen Evolution Reaction

, Authors: Bastian Schmiedecke, Thorsten Schultz, Bing Wu, Norbert Koch, Zdenek Sofer, Michelle Browne
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-0pbfs
 
Category: Organic Chemistry
,
Working Paper
, Title:

Triply Responsive Control of Anion/Cation Transport with an Artificial Ion Channel Responsive to Multiple Stimuli

, Authors: Javid Ahmad Malla, Kharina J. Fenton, Adinarayana Bellamkonda, Samuel I. Fidler, Mark I. Wallace, Charlie McTernan
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-sbp1x
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Increasing the Throughput of CE-SDS Experiments for the Determination of Purity in Biotherapeutic Products – A Bridging Case Study

, Authors: George Bou-Assaf, Dana Tribby, Marcia Santos
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-x5fh2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Theoretical Studies on the Adsorption and Degradation of Carbon-Supported Pt- and Pt-Oxide Nanoparticle Electrocatalysts

, Authors: Julia Bord, Marcin Rybicki, Matthias Baldofski, Christoph Jung, Timo Jacob
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-45gbh
 
Category: Physical Chemistry
,
Working Paper
, Title:

Microwave-Free Nuclear Spin Hyperpolarization through Photo-CIDNP in Static and Rotating Solids

, Authors: Venkata SubbaRao Redrouthu, Sajith V Sadasivan, Asif Equbal
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-f8wcj
 
Category: Polymer Science
,
Working Paper
, Title:

One-Step Radical-Induced Synthesis of Graft Copolymers for Effective Compatibilization of Polyethylene and Polypropylene

, Authors: Moritz Kränzlein, Shilin Cui, Jenny Hu, Anne LaPointe, Brett Fors, Geoffrey Coates
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-krstj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

How to generalize machine learning models to both canonical and non-canonical peptides

, Authors: Raúl Fernández-Díaz, Rodrigo Ochoa, Thanh Lam Hoang, Vanessa Lopez, Denis Shields
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-ggp8n-v2
 
Category: Energy
,
Working Paper
, Title:

Revealing and Mitigating Crossover-Driven Side Reactions in Ferrocyanide-Based Redox Flow Batteries

, Authors: Emma Latchem, Thomas Kress, Muireann de h-Óra, Anqi Wang, Qilei Song, Alexander C Forse
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2024-w770q-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Calculated Magnetic and Geometric Structures of Neutral Copper Oxide Clusters

, Authors: Chase Rotteger, Hannah Rucker, Madison Sobol, Scott Sayres
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-2nsn9-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Improved MALDI-MS Imaging of Polar and 2H-1 Labeled Metabolites in Mouse Organ Tissues

, Authors: Siva Swapna Kasarla Kasarla, Antonia Fecke, Vera Flocke, Uli Flögel, Karl Smith, PRASAD PHAPALE
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-jhkv6
 
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, Julian Edwards, Miaomiao Wang, Erin DeMicco, Rachel Morello Frosch, June-Soo Park, Tracey Woodruff
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-wg3kd-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Data-Driven Recursive Kinetic Modeling for Fenton Reaction

, Authors: Tian-Wei Hua, Gui-Xiang Huang, Chen Qian, Hou-Wei Zeng, Jun Jiang, Han-Qing Yu
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-m9qph-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Polynomial Scaling Localized Active Space Unitary Selective Coupled Cluster Singles and Doubles

, Authors: Shreya Verma, Ruhee D'Cunha, Abhishek Mitra, Matthew R. Hermes, Stephen K. Gray, Matthew Otten, Laura Gagliardi
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-1n3d4-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Two for one: Semi-crystalline and amorphous materials via multi-temperature 3D printing from one formulation

, Authors: Michael Göschl, Dominik Laa, Thomas Koch, Evan Constable, Andrei Pimenov, Jürgen Stampfl, Robert Liska, Katharina Ehrmann
Version undefined posted 12 May 2025
Posted
May 12, 2025
10.26434/chemrxiv-2025-kc7l8
 
Category: Physical Chemistry
,
Working Paper
, Title:

Amino Acid Nanoaggregates in Water Ice Revealed by Conformation-Dependent Organic Phosphor: Implication for Prebiotic Chemistry

, Authors: Hongping Liu, Hao Su, Ning Chen, Baicheng Zhang, Aoyuan Cheng, Xiaoyu Chen, Xuepeng Zhang, Xiaoguo Zhou, Yongxiang Gao, Wenhui Zhao, Yi Luo, Guoqing Zhang
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-lwpw5
 
Category: Materials Science
,
Working Paper
, Title:

Establishing the Compatibility of Anolytes and Catholytes in Dual Electrolyte Solid-State Batteries

, Authors: Tyler Pennebaker, Elias Sebti, Abhishek Panchal, Chen-Jui Huang, Yulia Trenikhina, Tianyu Li, Yan Li, Yuheng Li, Stephen Kelly, Ying Shirley Meng, Pieremanuele Canepa, Raphaële Clément
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-chtzv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Librarian of Alexandria: An Extensible LLM-based Chemical Data Extraction Pipeline

, Authors: Morgan Grougan, Mark A. Hix, Alice R. Walker
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-fb8hj
 
Category: Chemical Education
,
Working Paper
, Title:

Quantifying the Association of Caffeine Using NMR Spectroscopy in the Organic Chemistry Laboratory

, Authors: Renuka Baral, Jackson V. Gunn, C. Scott Hartley
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-bpp8d
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A chemogenetic strategy for inhibiting G protein-coupled receptor activity using metal coordination

, Authors: Tomohiro Doura, Takuto Sugawara, Hajime Inoue, Muneo Tsujikawa, Yukiko Michibata, Itaru Hamachi, Shigeki Kiyonaka
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-1zq06
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Green Fluorescent Protein SELEX: Immobilization Chemistry and His-tag Epitope Bias

, Authors: Stefen Stangherlin, Tyler Malloch, Anthony Clarke, Juewen Liu
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-xwnb7
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

EDTA chelates from lithium to uranium surveyed by deposited data of crystal structures

, Authors: Daisuke Noguchi
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-cfghz
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Defect Tolerance via External Passivation in the Photocatalyst SrTiO3:Al

, Authors: Kanta Ogawa, Seán R Kavanagh, Fumiyasu Oba, Aron Walsh
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-j44qd
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

A Survey of Molecular Representation Learning: From Single Modalities to Foundation Models

, Authors: Yonatan Harnik, Eden Specktor, Yarden Cohen, Anat Milo, Ari Pakman
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-vxsvs
 
Category: Materials Chemistry
,
Working Paper
, Title:

Ionic liquid-modified resorcinol formaldehyde resins: synthesis and applications to methylene blue removal

, Authors: Martin Tiano, Sara Asad, Ning Zhang, Selene Charlemont, Elsa Manseur, Stéphane Daniele
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-2gc7v-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations

, Authors: Jinming Hu, Hassan Nawaz, Yuting Rui, Lijie Chi, Arif Ullah, Pavlo O. Dral
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-gnf13
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Extrapolating Local Coupled Cluster Calculations Toward CCSD(T)/CBS Binding Energies of Atmospheric Molecular Clusters

, Authors: Yosef Knattrup, Jonas Elm
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-704l3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Vapochromism Induced by Volatile Organic Compounds with Low Coordinating Ability in a Benzimidazole-derived N-Heterocyclic Carbene–Ni(II) Complex

, Authors: Tatsunari Murakami, Atsunobu Masuno, Masaaki Okazaki, Shun Ohta
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-nsc9b
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure-activity relationships of inactive-conformation binding EGFR inhibitors: Linking the ATP and allosteric pockets

, Authors: Surbhi P. Chitnis, Florian Wittlinger, Mareike Möllers, Tyler J. Hartman, Marcel Günther, Michael J. Eck, Stefan A. Laufer, David E. Heppner
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-2cdjb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Effective Interaction Strength in Liquid Mixtures: Weighting Interaction Potentials with an Effective Occurrence Factor

, Authors: Anna Luisa Upterworth, Daniel Sebastiani
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-krttz
 
Category: Catalysis
,
Working Paper
, Title:

Towards a complete mechanistic understanding of the CO2 hydrogenation to methanol with the Ru-MACHO catalyst

, Authors: Mohamed E. A. Safy, Raquel J. Rama, Niklas F. Both, Kathrin Junge, Matthias Beller, Ainara Nova
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-wgxdt
 
Category: Materials Science
,
Working Paper
, Title:

Hot-pressing of eco-friendly CTMP wood fiber networks for mechanical performance and low porosity

, Authors: Erfan Oliaei, Seyed Ehsan Hadi, Gunilla Pettersson, Amanda Mattsson, Mats Rundlöf, Lars A Berglund
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-mx2jp
 
Category: Catalysis
,
Review
, Title:

Clean Production of Chlorine (Cl2) and Hypochlorous Acid (HOCl) from Photocatalytic and Photoelectrochemical Brine Splitting

, Authors: Rohul Adnan, Yun Hau Ng
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-jrrmz
 
Category: Catalysis
,
Working Paper
, Title:

Revealing the formation mechanism of trapped and deactivating species in oligomerization of 1-butene by using FT-ICR mass spectrometry

, Authors: Sepideh Izaddoust, Idoia Hita, Timo Kekäläinen, Jose Valecillos, Janne Jänis, Pedro Castaño, Eva Epelde
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-cglvh
 
Category: Organic Chemistry
,
Working Paper
, Title:

Direct Synthesis of 2-Substitued Bicyclo[1.1.1]pentanes by Sequential C=C, C–C Functionalization Reactions

, Authors: Joshua Sailer, Duc Ly, Djamaladdin Musaev, Huw Davies
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-ncjkb
 
Category: Polymer Science
,
Working Paper
, Title:

Mapping structures and dynamics with frequency-correlated diffusion exchange

, Authors: Sophia Fricke, Velencia Witherspoon, Jeremy Demarteau, Brett Helms, Jeffrey Reimer
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-smf79-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Side-Chain Dipolar Character Controls Threshold Voltage in Solution-Processed Organic Single-Crystal Transistors

, Authors: Shohei Kumagai, Takeru Koguma, Takuya Seki, Go Watanabe, Ryoya Kimura, Masafumi Yano, Hiroyuki Ishii, Jun Takeya, Toshihiro Okamoto
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-2k47h-v2
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Weighted Ensemble Simulation: Advances in methods, software, and applications

, Authors: Lillian Chong, Daniel Zuckerman
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-jtppp
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Modifications to the primary and secondary coordination sphere of CoII complexes direct reactivity with O2.

, Authors: Ethan Zars, Carolina Rivera, Shuhan He, Nathaniel Szymczak
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-8lvx8
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

An explicit dual-site BET isotherm model for the prediction of nonideal competitive and cooperative adsorption equilibrium

, Authors: Nicholas Stiles Wilkins, David Murray McKinnon, Tai Tran Thanh Nguyen, Kasturi Nagesh Pai, Gaurav Chachra, Ping Song, Sabereh Rezaei
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-sjb0p
 
Category: Materials Chemistry
,
Working Paper
, Title:

Denser than diamond: Novel ultrahard orthorhombic C12

, Authors: Samir F. Matar, Vladimir L. Solozhenko
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-rwgzz
 
Category: Physical Chemistry
,
Working Paper
, Title:

Enhancement of the super-resolved optical photothermal infrared signal increase at lower temperatures

, Authors: Karolina Kadela, Szymon Tott, Karolina Kosowska, Tetiana Stepanenko, Maciej Roman, Tomasz Wrobel
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-xtzxh-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

An Alternative Strategy for Albumin Binding in Therapeutics. Proof-of-Concept Synthesis of Metallacarborane–Insulin Conjugates.

, Authors: Jakub Cebula, Krzysztof Fink, Waldemar Goldeman, Beata Filip-Psurska, Michalina Gos, Zbigniew J. Leśnikowski, Janusz Boratyński, Tomasz M. Goszczyński
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-sp2rt
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

From Inert to Active: Charge-Compensated Metallacarboranes with High Toxicity and Anticancer Potential

, Authors: Michalina Gos, Waldemar Goldeman, Mateusz Psurski, Anna Boguszewska-Czubara, Joanna Wietrzyk, Tomasz M. Goszczyński
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-06dqc
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

RESILIENCE: Ten Principles for Building Resilient Chemistry for a Volatile World

, Authors: Carina Vieira, Daniela Malafaia, Diana Cunha, Joana Leal, Joao Antonio, Pedro Gois, Javier Garcia-Martinez, Timothy Noël, Martyn Poliakoff
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-025mt
 
Category: Physical Chemistry
,
Working Paper
, Title:

Automatic identification and visualization of reaction mechanisms contained within direct dynamics simulations

, Authors: Trent Kobulnicky, Emmanuel Boafo, George Barnes
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-l97dh
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Functionalized 1H-benzo[d]imidazoles that Confer Protective Effects in a Phenotypic CLN3 Disease Patient-Derived iPSC Model

, Authors: Princess Simeon, Ramu Venkatesan, Xiaoyu Hao, Angelica Carmona, Sohel Daria, Yazen Alnouti, Paul Trippier
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-hn6sj
 
Category: Organic Chemistry
,
Working Paper
, Title:

Monofluoromethyl Radical Mediated Halogen-Atom Transfer

, Authors: Nagarajan Ramkumar, Anete Patricija Raiskuma, Larisa Baumane, Sergey Belyakov, Kaspars Traskovskis, Janis Veliks
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-39rgs
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Mechanistic and Kinetic Insights into Nucleobase Oxidation: Detection of Radical Intermediates in Thymine Oxidation Using SH2′ Radical Trapping

, Authors: Peter Williams, Daniel Gugan, Andrew Rickard, Victor Chechik
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-241v9
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic Hydrogenation of a Ruthenium Carbonyl to Formyl Enabled by Metal-Ligand Cooperation

, Authors: Allison Smith, Sergio Fernández, Stephen Tereniak, Shahbaz Ahmad, Abhishek Kumar, Chun-Hsing Chen, Nilay Hazari, Mehmed Ertem, Alexander Miller
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-2ckzd
 
Category: Organic Chemistry
,
Working Paper
, Title:

Twelve-fold dearomative esterification of (6,6)carbon nanobelt

, Authors: Tsubasa Okumura, Daiki Imoto, Yuri Arachi, Akiko Yagi, Takehisa Maekawa, Kenichiro Itami
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-z8q3g
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational Exploration of Ni-P Bulk Metallic Glasses via Machine Learning Potentials

, Authors: Md Sharif Khan, Nongnuch Artrith, Oliviero Andreussi
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-grvb3
 
Category: Organic Chemistry
,
Working Paper
, Title:

β-Arylation of Indanone Derivatives via α-Carbamoylation/Elimination of Isocyanate Sequence

, Authors: Moe Morimoto, Ryoma Shimazumi, Vishal Kumar Rawat, Hayato Fujimoto, Mamoru Tobisu
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-x06bc
 
Category: Analytical Chemistry
,
Review
, Title:

Method and theory of genome profiling (GP) developed for identification and classification of organisms

, Authors: Koichi Nishigaki
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2024-n9q36-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

tmQMg* Dataset: Excited State Properties of 74k Transition Metal Complexes

, Authors: Hannes Kneiding, David Balcells
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-pdd8p
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

DFT-Assisted Evolution of In-Cell Protein-Acetylation Catalyst

, Authors: Misuzu Habazaki, Mayo Yamazaki, Kohei Watanabe, Ryo Takita, Kenzo Yamatsugu, Shigehiro Kawashima, Motomu Kanai
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-8lqpq
 
Category: Polymer Science
,
Working Paper
, Title:

Nanosized microplastics damage cell membranes by altering lateral and transverse distributions of cholesterol

, Authors: Andrey A. Gurtovenko
Version undefined posted 13 May 2025
Posted
May 13, 2025
10.26434/chemrxiv-2025-klmn5
 
Category: Analytical Chemistry
,
Working Paper
, Title:

The changing landscape of opioid use; strength, adultera-tion and implications for harm reduction

, Authors: Gyles Cozier, Matthew Gardner, Alexander Power, Molly Millea, Sarah Barrett, Guy Jones, Fiona Measham, Tom Freeman, Tom Haines, Stephen Husbands, Jennifer Scott, Peter Sunderland, Oliver Sutcliffe, Christopher Pudney
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-ltl1w
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Phosphine-Catalyzed C(sp2)–H Bond Activation with a Heterometallic Nickel---Aluminum Complex

, Authors: Joseph Zurakowski, Benedek Stadler, Marcus Drover, Mark Crimmin
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-1tdn0
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Extended theoretical investigations based on the best LEEC champions reported in early 2022

, Authors: Mona Sunaydih Alsaeedi
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-0kvlb
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Toward high-density streptavidin arrays on DNA origami nanostructures

, Authors: Lukas Rabbe, Emilia Tomm, Guido Grundmeier, Adrian Keller
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-0c9hr
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Optimizing Lubricant Deposition on Hair-like Substrates Using Cationic Polymer/Anionic Surfactant Complexes

, Authors: Nikol K. Dimitrova, Mihail T. Georgiev, Svetoslav E. Anachkov
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-46341-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Affinity-based protein profiling of the antiviral natural product Nanchangmycin

, Authors: Santiago Leiva, Chloé Freyermuth, Stéphane Claverol, Daniele Mantione, Emmanuelle Thinon
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-rlkss
 
Category: Materials Chemistry
,
Working Paper
, Title:

Interlayer spacing control of MoS2 with covalent thiol functionalization: Understanding structure and electrochemistry from experiments and simulation

, Authors: Jaehoon Choi, Kyeonghyeon Nam, Yoga T. Malik, Robert Leiter, Maider Zarrabeitia, Christoph Scheurer, Simon Fleischmann
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-v8hrc
 
Category: Chemical Education
,
Working Paper
, Title:

Visual skills in the arts and their potential in chemistry education

, Authors: Madeleine Dempster, Steven Ganescu, Charlene Lau Ahier, Amanda Bongers
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-kzdv9
 
Category: Nanoscience
,
Working Paper
, Title:

Genetic encoding and mutagenesis of RNA droplet phenotypes

, Authors: William Verstraeten, Mai P. Tran, Alena Taskina, Moritz Hamberger, Edward W Green, Michael Platten, Claudia Helbig, Kerstin Göpfrich
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-5ffnn
 
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 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-m5k7k-v3
 
Category: Polymer Science
,
Working Paper
, Title:

Shape-Memory Polymers from CO2, 1,3-Butadiene and L-Lactide using “Scrambling Polymerizations” Strategy

, Authors: Zhuorui Zhang, Yao Li, Kaihao Chen, Hao Hong, Shenghao Li, Jun Ling, Xufeng Ni
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-zw5jn
 
Category: Physical Chemistry
,
Working Paper
, Title:

Sustained, reversible and adaptive non-equilibrium steady states of a dissipative DNA-based system

, Authors: James D. Nicholas, Erica Del Grosso, Andrew J. deMello, Josep Puigmartí-Luis, Francesco Ricci, Alessandro Sorrenti
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2024-47pw9-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Toxicity Identification Evaluation Techniques Isolate Zinc and 6PPD-Q as Causes of Acute Lethality to Rainbow Trout in Municipal Stormwaters

, Authors: Josh Baker, Joseph Monaghan, Angelina Jaeger, Ian Cronshaw, Erik Krogh, Howard Bailey
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-djbsk
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Spotlight on Mechanosterics: A Bulky Macrocycle Promotes Functional Group Reactivity in a [2]Rotaxane

, Authors: Thomas Pickl, Claire Stark, Diego Briganti, Massimiliano Curcio, Alexander Pöthig
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-8x85v
 
Category: Materials Chemistry
,
Working Paper
, Title:

Activating Solid-State Triplet-Triplet Annihilation Upconversion via Bulky Annihilators

, Authors: Lukas Naimovičius, Liwia Wołek, Simon Zhang, Andrew Pun
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-pwf89
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Protein-Based QM-CGMM

, Authors: Yi Sun
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-xp7w1-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Chemical Patterns by Molecular Design

, Authors: Evgeniy Bortnikov, Arpita Paikar, Ekaterina Zhigileva, Polina Fomitskaya, Noam Ariel, Yael Diskin-Posner, Liat Avram, Ekaterina Skorb, István Sütő, Dezső Horváth, Ágota Tóth, Sergey Semenov
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-x99lj
 
Category: Polymer Science
,
Working Paper
, Title:

Styrene-Based Copolymers Exhibiting Unusual Glass Transition Breadth, Facile Autonomous Self-Healing over a Broad Composition Range, and Elimination of the Tg-Confinement Effect: Styrene/2-Propylheptyl Acrylate Random Copolymers

, Authors: Yixuan Yuan, Tong Wang, Nathan S. Purwanto, Wenshiue O. Young, Stan Brownell, Asghar Peera, Matthew C. D. Carter, Kimy Yeung, Li Li, John M. Torkelson
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-1nd58
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Effects of Secondary Sphere Hydrogen Bonds on Non-heme Iron Mediated Nitrite Reduction and Fe(III)2(μ-O)2 cores

, Authors: Andrew LaDuca, Writhabrata Sarkar, Jared Gonder, John Gilbertson, Nathaniel Szymczak
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-2cp91-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

In Situ Cryogenic X-ray Photoelectron Spectroscopy Unveils Metastable Components of SEI layers in Li-ion Batteries

, Authors: Dan-Thien Nguyen, Venkateshkumar Prabhakaran, Vaithiyalingam Shutthanandan, Karl T Mueller, Vijayakumar Murugesan
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-f7frl
 
Category: Materials Chemistry
,
Working Paper
, Title:

Turn-on Conductivity with Proton-Coupled Electron Transport in Metal–Organic Frameworks

, Authors: Erik Svensson Grape, Carl Brozek
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-h4f9w
 
Category: Organic Chemistry
,
Working Paper
, Title:

Practical Chan-Evans-Lam Cu(II)-Catalyzed C-O Cross-Couplings: Broadening Synthetic Access to Functionalized Vinylic Ethers

, Authors: San Pham, Frank McDonald
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-6zmdm
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Mucin 1 Antigen Mimetic Functionalized Mannosylated Peptide Nanofibers for Antigen Uptake and Immune Modulation

, Authors: Cristina Nativi, Silvia Fallarini, Andrea Sodini, Filippo Susini, Gaia Lesca, Silvia Scaglione, Elisabetta Federica Palamà, Francesca Maestrelli, Maria Cristina Salvatici, Federica Cefalì, Mustafa O. Guler, Ayse Begun Tekinay
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-r5ptl
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Collision-Induced Unfolding of High-m/z Native-like Protein Ions within a Trapped Ion Mobility Spectrometer

, Authors: Olakunle Akinola, Nicholas Borotto
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-c1thl
 
Category: Materials Chemistry
,
Working Paper
, Title:

Chemical Vapor Deposition of Zirconium(IV) Sulfide on Flexible Polymers

, Authors: Jesse Cohan, Abigail Berube, Daniela Chavez, Luke Davis
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-nglg7
 
Category: Analytical Chemistry
,
Working Paper
, Title:

RGB Color Correction and Gamut Limitations in Smartphone-Based Kinetic Analysis of Chemical Reactions

, Authors: Calum Fyfe, Jing Zhang, Shengkai Yu, Marc Reid
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-4fcbc
 
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 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-s5ndl-v3
 
Category: Energy
,
Working Paper
, Title:

Hierarchical Moiety-Aware Graph Transformer for Li-metal Electrolyte Formulation Design

, Authors: Luca Mondonico, Hance Su, Jacob Florian, Il Rok Choi, Hao Lyu, Zhenan Bao, Yi Cui
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-c0ttj-v3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Cavitation Dynamics using Biofluidic Riblets and Beveled Trailing Edges on MHKF-180 Hydrofoils

, Authors: Prabhakar Kumar, Ravi Shakya, Pushpendra Kumar Shukla, Tulsi Ram Sahu, Alok Kumar, Sudip K. Pattanayek, Ashish Garg
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-l0lhw
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification of Effective Cyclin-Dependent Kinase 3/Cyclin E Inhibitors Using Multi-Level Computational Screening and Simulation

, Authors: Srutishree Sarma, Dikshita Dowerah, Shilpa Neog, Nishant Biswakarma, Priyanka Dutta, Gaurisankar Phukan, Ramesh Chandra Deka
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-hf452
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Q-DFTNet: A Chemistry-Informed Neural Network Framework for Predicting Molecular Dipole Moments via DFT-Driven QM9 Data

, Authors: Dennis Delali Kwesi Wayo, Mohd Zulkifli Bin Mohamad Noor, Masoud Darvish Ganji, Camila Martins Saporetti, Leonardo Goliatt
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-8j3km
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Mechanistic Studies of Oxidative Degradation in Diamine-Appended Metal–Organic Frameworks Exhibiting Cooperative CO2 Capture

, Authors: Shuoyan Xiong, Alistair Sterling, Nikolay Tkachenko, Rhea-Donna Reyes, Hsinhan Tsai, jaeheon Lee, Yu Chen, Yang Wang, Matthew Dods, David Lu, Ziting Zhu, Jonas Börgel, Jeong Won Kim, Abigail Schmeiser, Junyang Meng, Hiroyasu Furukawa, Aaron Peters, Bryan McCloskey, Jeffrey Reimer, Simon Weston, Martin Head-Gordon, Jeffrey Long
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-w107k
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Artificial Intelligence Based in silico Clinical Trials for Vaccines

, Authors: Palak Gupta, Akshita Singh, Debaprasad Mukherjee
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-3nh8w
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational Studies Reveal Insights on a Light-Harvesting System with Phycocyanobilin

, Authors: Subhasish Chatterjee
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-6jzqt
 
Category: Physical Chemistry
,
Working Paper
, Title:

Spatially-Aware Diffraction Mapping Enables Fully Autonomous MicroED

, Authors: Dmitry Eremin, Kunal Jha, David Delgadillo, Hongyu Zhang, Samuel Foxman, Samuel Johnson, Niko Vlahakis, Duilio Cascio, Vincent Lavallo, Jose Rodríguez, Hosea Nelson
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-4p4c3
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Metabolomic Profiles of Limulus Polyphemus Eggs

, Authors: Yu-Pu Juang, Yuxin Huang, Susan Linder, Megan Keene, Nathan Sheldon, Joanna Burger, Tim Cernak
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-hsq0b
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Advancing Binding Affinity Calculations: A Non-Equilibrium Simulations Approach for Calculation of Relative Binding Free Energies in Systems with Trapped Waters

, Authors: Swapnil Wagle, Christopher Bayly, David Mobley
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-xtjl3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Formal Single-Carbon Atom Insertion into Imines as a Versatile Entry to Ketenimines and Diverse Amidine Derivatives

, Authors: Tianyue Zhang, Haiting Ye, Shuangshuang Cai, Silong Xu, Martin Lear, Jing Li
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-xvmt6
 
Category: Physical Chemistry
,
Working Paper
, Title:

Machine-Learning Molecular Dynamics Study on the Structure and Glass Transition of Calcium Aluminosilicate Glasses

, Authors: Takeyuki Kato, Ryuki Kayano, Takahiro Ohkubo
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-g3bkk
 
Category: Energy
,
Working Paper
, Title:

Reusing of Industrial Ore Fertilizers as Cathode Electrocatalyst for Dye-sensitized Solar Cells

, Authors: Qianying Ren, Huawei Zhou
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-tj7nw
 
Category: Materials Chemistry
,
Working Paper
, Title:

p-Orbital Electron Spin Modulation in Carbon Nitrides for Enhanced Near-Infrared Photoelectrochemical Biosensing

, Authors: Hong Yang, Chaofeng Huang, Wang Li, Yongji Wang, Kaiyuan Wang, Zhuang Wang, Ying Wang, Songqin Liu, Yanfei Shen, Yuanjian Zhang
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2024-43vjq-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Scholia Chemistry: access to chemistry in Wikidata

, Authors: Egon Willighagen, Denise Slenter, Adriano Rutz, Daniel Mietchen, Finn Nielsen
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-53n0w
 
Category: Physical Chemistry
,
Working Paper
, Title:

Direct measurements of thermodynamic stability of melt-quenched and vapor-deposited 1,3,5-tris-(α-naphthyl)benzene glasses

, Authors: Ilya Balakhontsev, Aleksander Sukhov, Andrey Sokolov, Timur Mukhametzyanov, Dmitrii Bolmatenkov, Sufia Ziganshina, Almaz Zinnatullin, Boris Solomonov, Mikhail Yagofarov
Version undefined posted 14 May 2025
Posted
May 14, 2025
10.26434/chemrxiv-2025-rv74b
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Optimization of electron-induced dissociation parameters for molecular annotation of glycerides and phospholipids in fast LC-MS

, Authors: Vincen Wu, Abraham Moyal, Alaa Othman, Nicola Zamboni
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-26r13
 
Category: Catalysis
,
Working Paper
, Title:

Following Composition Changes in Gold Oxides Through Abnormal Peak Potential Shifts

, Authors: Shengxiang Yang, Dennis G. H. Hetterscheid
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-wdrp8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

UMAP-based clustering split for rigorous evaluation of AI models for virtual screening on cancer cell lines

, Authors: Qianrong Guo, Saiveth Hernandez, Pedro Ballester
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2024-f1v2v-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Effective and Scalable Mechanochemical Synthesis of Platinum(II)-heteroleptic Anticancer Complexes

, Authors: Fatin Rashid, Christopher P Gordon, Jennette A Sakoff, Jayne Gilbert, Felipe Garcia, Janice R Aldrich-Wright
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-sr0jz-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Solvent-Free Photochemical Formation of Cubane-type Ru Complexes from Organometallic Ionic Liquids with Cyanoborate Anions

, Authors: Haruka Koshino, Zi Lang Goo, Sugimoto Kunihisa, Tomoyuki Mochida
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-72vft-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Zero- to Ultralow-field Control of Hyperpolarized Nuclear Spin Orders in Acetonitrile Solvent

, Authors: Jingyan Xu, Raphael Kircher, Roman Picazo-Frutos, Dmitry Budker, Danila Barskiy
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-h53bc-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A decision support framework for upscaling sustainable bio-based technologies: integration of digital twins and life cycle assessment

, Authors: Zhimian Hao, Lukas Schertel, Wadood Hamad, Polina Yaseneva
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-ppcfk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Isomeric and Tautomeric Structure of Amino Imino 5H-pyrrolo[3,4-b]pyridine Derivatives Revisited

, Authors: Olga Ovdiichuk, Volodymyr Tkachuk, Andriy Kozytskiy, Olga Hordiyenko
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-2wwl7
 
Category: Materials Chemistry
,
Working Paper
, Title:

Unraveling Real-Time Dynamics in Mg-to-MgH₂ Phase Transformation Using In-Situ Electron Microscopy

, Authors: Gopi Krishnan, Svetlana Korneychuk, Lars Bannenberg, Herman Schreuders, Joerg Jinsheck, Bernard Dam
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-w7n8c
 
Category: Catalysis
,
Working Paper
, Title:

Five-fold twinned copper nanowires for electrochemical CO2 reduction with enhanced C2 product selectivity and stability

, Authors: Hsin-Yu Chen, Bhavin Siritanaratkul, Chien-Neng Liao, Alexander Cowan
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-jdks2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Actuator-driven, purge-free formaldehyde gas sensor based on single-walled carbon nanotubes

, Authors: Shinsuke Ishihara, Mandeep K. Chahal, Jan Labuta, Takeshi Tanaka, Hiromichi Kataura, Jonathan P. Hill, Takashi Nakanishi
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-jsswp
 
Category: Organic Chemistry
,
Working Paper
, Title:

NBS-Enabled Rapid Cyclization of Dipyrroethenes to Access meso-Tetraaryl Porphycenes

, Authors: Debasish Mandal, Mangalampalli Ravikanth
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-r77zd
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Deciphering Spin-State Equilibrium in [Fe2L3] Helicates: A Comparative Study in Solid and Solution State

, Authors: Debopam Sarkar, Pradip Kumar Mondal, Yanling Li, Rodrigue Lescouezec, Abhishake Mondal
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-4tz3l
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Spin State Modulation in Metallosupramolecular Iron(II) [2×2] Grids Triggered by Light, Heat, and Protonation effects

, Authors: Debopam Sarkar, Pradip Kumar Mondal, Sayed Muktar Hossain, Yanling Li, Jiri Pechousek, Rodrigue Lescouëzec, Abhishake Mondal
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-dclzt
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In silico screening of a designed targeted chemical space identifies novel alkyl hydrazides as potent HDAC11 inhibitors

, Authors: Fady Baselious, Sebastian Hilscher, Cyril Barinka, Mike Schutkowski, Wolfgang Sippl
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-1zw6n
 
Category: Energy
,
Working Paper
, Title:

Exploring the excess free charge distribution under catalytic conditions using a quartz crystal microbalance methodology

, Authors: Shengxiang Yang, Dennis G. H. Hetterscheid
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-vtl28
 
Category: Energy
,
Working Paper
, Title:

Demystifying charge-compensation mechanisms and Oxygen dimerization in Li-rich Li2NiO3 cathodes

, Authors: Hrishit Banerjee, Clare P Grey, Andrew J Morris
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-mt6wv
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Tetrazole-containing naphthalene bis-sulfonamide Keap1-Nrf2 interaction inhibitors with unexpected binding modes

, Authors: Nikolaos D Georgakopoulos, Sandeep K Talapatra, Sharadha Dayalan Naidu, Dina Dikovskaya, Maureen Higgins, Jemma Gatliff, Roxani Nikoloudaki, Marjolein Schaap, Jasmine M Walker, Christopher Wardby, Albena T Dinkova-Kostova, Sarah Harris, Frank Kozielski, Geoff Wells
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-ctf80
 
Category: Organic Chemistry
,
Working Paper
, Title:

Quantitative Structure–Reactivity Relationship-Guided Mechanistic Study Enables the Optimization of Nitroxyl Radical-Catalyzed Alcohol Oxidation

, Authors: Yusuke Sasano, Hideya Tanaka, Shuhei Akutsu, Riki Yamakawa, Shu Saito, Keita Kido, Tsubasa Suzuki, Yuki Tateishi, Shota Nagasawa, Yoshiharu Iwabuchi, Tomoyuki Miyao
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-nlj60
 
Category: Catalysis
,
Working Paper
, Title:

Electrochemical Lignin Oxidation Reaction on CuO: in situ Spectroelectrochemical Point of View

, Authors: Andre H. B. Dourado, Matheus Santos, Ana Paula Batista, Antonio Oliveira Filho, Antonio Curvelo, Hamilton Varela
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-z9d62
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Metabolite Identification Data in Drug Discovery: Data Generation and Trend Analysis

, Authors: Marie Ahlqvist, Isabella Bonner Karlsson, Anja Ekdahl, Cecilia Ericsson, Ulrik Jurva, Filip Miljković, Ya Chen, Susanne Winiwarter
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-pd36x
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

High pressure-driven batch distillation optimal control for ethylacetate-ethanol separation

, Authors: Marija Stojkovic
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-4mp6g
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predicting the Host-guest Binding Gibbs Free Energy for Anion Guests

, Authors: Rauno Reitalu, Tatsiana Jarg, Riina Aav, Mario Öeren
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-fp0ff
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Fluorogenic Probe for Screening and Kinetic Evaluation of Aldehyde Dehydrogenase 1A1 (ALDH1A1) Inhibitors

, Authors: Shilpendu Ghosh, Sayar Ghosh, Aniket Majee, Soumee SenGupta, Sujato Mukherjee, Banshi Roy, Rahul Das, Arindam Mukherjee
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-h4q1t
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Chiral Self-assembly of Zinc and Magnesium Porphyrins with Enantiopure Cyclohexanohemicucurbiturils in Solution and in Solid-State

, Authors: Marko Šakarašvili, Khai-Nghi Truong, Lukáš Ustrnul, Nele Konrad, Kristjan Siilak, Tatsiana Burankova, Jas. S. Ward, Reiko Kuroda, Mathias O. Senge, Victor Borovkov, Kari Rissanen, Riina Aav
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-gc91s
 
Category: Organic Chemistry
,
Working Paper
, Title:

Imidazopyridine substituted cyclic selenolium salts as chalcogen bond activators

, Authors: Thomas Josef Kuczmera, Pim Puylaert, Thomas Wirth, Boris Johannes Nachtsheim
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-8n7tk
 
Category: Nanoscience
,
Working Paper
, Title:

Enhancing the membrane destabilization of enzymatically released DNA Surfactant Conjugates for improved endosomal escape and gene expression

, Authors: Joseph Gorecki, Ina de la Fuente, Patrick Corrigan, Suman Pal, Jenna Cannata, Rachelle Canete, Eric May, Jessica Rouge
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-5wn12
 
Category: Organic Chemistry
,
Working Paper
, Title:

Antimicrobial activity of N-methyl 4-piperidone derived monoketone curcuminoids agaisnt cariogenic bacteria

, Authors: Richard Lima, Yan Robles, Isabelle Oliva, Anna Santos, Júlia Teixeira, Maria Chellegatti, Niege Furtado, Carlos Martins, Viviani Takahashi, Antônio Crotti
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-tcqn2-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Analysis of N-Heterocyclic Carbenes and their Monolayers by Xray Photoelectron Spectroscopy: Peak-Fitting, Effects of Molecular Architecture and Impact of Possible Impurities

, Authors: Ahmadreza Nezamzadeh, Ekrupe Kaur, Mark Aloisio, Dana A. R. Nanan, Yolanda S. Hedberg, Cathleen M. Crudden, Mark C. Biesinger
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-4415q
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

What can be learned from the electrostatic environments within nitrogenase enzymes?

, Authors: Thijs Stuyver, Olena Protsenko, Davide Avagliano, Thomas Ward
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-dndx6-v3
 
Category: Catalysis
,
Working Paper
, Title:

Synthesis of gem­-difluorocyclobutanes: Organolanthanum enabled synthesis and divergent catalytic functionalization of gem-difluorocyclobutanols

, Authors: Hikaru Ishikura, Juan Rojas, Callum S Begg, Chulho Choi, James A Bull
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-dfrd1
 
Category: Materials Science
,
Working Paper
, Title:

Structural complexity driven by liquid-liquid crystal phase separation of smectics

, Authors: Christopher A. Browne, Yuma Morimitsu, Na Kyung Kim, Manesh Gopinadhan, Eric B. Sirota, Ozcan Altintas, Kazem V. Edmond, Paul A. Heiney, Chinedum O. Osuji
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-1bjqs
 
Category: Materials Chemistry
,
Working Paper
, Title:

Mining Chemical Space with Generative Models for Battery Materials

, Authors: Chiku Parida, Diptendu Roy, Juan Maria Garcia Lastra, Arghya Bhowmik
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-q48jr
 
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 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-g0lg7-v3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Capillary flow dynamics of power-law fluids in root-like networks: effects of gravity, rheology, and structural complexity

, Authors: Ashish Garg, João V. Fontana
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-6zfvw
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

The Untapped Potential of Heterotrophic Protists in Engineered Water Systems

, Authors: Hang Song, Katherine Dowdell, Vincent Delafont, Steven Skerlos, Lutgarde Raskin
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-1kf15
 
Category: Nanoscience
,
Working Paper
, Title:

Handle-free conjugation of small molecules generates tunable emissive defects on carbon nanotubes

, Authors: Stanislav Piletsky, Erin Keblish, Alec Goffin, Xiaojia Jin, Ming Zheng, Mijin Kim, Daniel Heller
Version undefined posted 15 May 2025
Posted
May 15, 2025
10.26434/chemrxiv-2025-5dxsd
 
Category: Materials Chemistry
,
Working Paper
, Title:

Mesoporous Frameworks Assembled from Amphiphilic Collagen-Mimetic Peptides

, Authors: Anthony Perez, Jianfang Liu, Adekunle Adewole, Gang Ren, Andrea Merg
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-fhv91
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Carbon Monoxide Chemistry of a-V70I Mo-Nitrogenase: Evidence from EPR- and IR-Monitored Photolysis - or, what a Difference a Methyl Makes

, Authors: Simon George, Leland Gee, Aubrey Scott, Lance Seefeldt, Stephen Cramer
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-r2fw2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Understanding Equilibrium Size Distribution of Metal Single Atoms, Clusters, and Particles from Thermodynamics

, Authors: Zhaoming Xia, Cong-Qiao Xu, Jun Li
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-vx5jp
 
Category: Catalysis
,
Working Paper
, Title:

Selective Synthesis of Unsaturated Imines via [py2TiI2(NPh)]2-Catalyzed Alkyne Carboamination

, Authors: Michael Harris, Ian Tonks
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-378vj
 
Category: Materials Chemistry
,
Working Paper
, Title:

Sintering of W-substituted Na3SbS4 Electrolytes: Effect of Phase Composition, Voids, and Interface Contact

, Authors: Fuwei Wen, Xiang You, Geng Xie, Arthur Mar, Lingzi Sang
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-vgdff
 
Category: Polymer Science
,
Working Paper
, Title:

High-throughput RAFT Polymerization via Automated Batch, Increment, and Continuous Flow Platforms

, Authors: Sophia Beilharz, Juan Manuel Urueña, Zachary Nett, Morgan W. Bates, Logan Hughes, Konpal Raheja, Metin Karayilan
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-tp670
 
Category: Materials Chemistry
,
Working Paper
, Title:

Experimental and Computational 17O Solid-State NMR Investigation of Na- and K-(Bi)carbonate Salts

, Authors: Austin Peach, Nicolas Fabregue, David Gajan, Frédéric Mentink-Vigier, Faith Scott, Christel Gervais, Danielle Laurencin
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-cz2n3
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic SuFEx Reactivity of Sulfonimidoyl Fluorides with Functionalized Amines with Automation Applicable Conditions

, Authors: Dominique Deans, Sulimaan Iqbal, Zhenhao Zhong, Callum S Begg, Niall Anderson, Sofia Ferrer Cabrera, James A Bull
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-rjn5d
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Cracking the Undruggable: Discovery of a Mutation-Induced Cryptic Pocket in TP53 C238Y for Precision Oncology

, Authors: hoosdally shakeel
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-6z80k
 
Category: Materials Science
,
Working Paper
, Title:

Grain Boundary Tuning Determines Iodide and Lithium-Ion Migration in a Solid Adiponitrile-LiI Molecular Crystal Electrolyte

, Authors: Shujit Chandra Paul, William A. Goddard III, Michael J. Zdilla, Prabhat Prakash, Stephanie L. Wunder
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-q7r85
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Prediction of Potential Drug-Resistant ALK Kinase Mutations against Fourth-Generation Inhibitors NVL-655 and TPX-0131

, Authors: Fanyu Zhao, Wei Xia, Yuanqing Wang, Shiyu Hu, Xintai Zhang, John Z.H. Zhang
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-cdhlh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

High-Performance, High-Angular-Momentum J Engine on Graphics Processing Units

, Authors: Elise Palethorpe, Giuseppe Maria Junior Barca
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-2lntb
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Electrohydrodynamic Redox Printing vs. Physical Vapour Deposition: A Comparative Study of Nanoporous Ag Morphology and SERS Performance

, Authors: Nikolaus Porenta, Loredana Piazza, Ralph Spolenak
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-57kvl
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Ultra-Wideline 71Ga Solid-State NMR Spectroscopy of Free Lewis Superacid Ga(C6F5)3

, Authors: Roman Novikov, Denis Borisov, Anastasia Levina, Maxim Novikov, Yury Tomilov
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-lcqw3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine Learning Models for Predicting Electronic Coupling in TEMPO/TEMPO+ Systems

, Authors: Souvik Mitra, Clara Zens, Stephan Kupfer, Andreas Heuer, Diddo Diddens
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-rk2bd
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Three Boron doped B/O/N Multi-Resonant TADF Emitter for Improved Reverse Intersystem Crossing Rate and Efficient Pure Blue Organic Light Emitting Diodes

, Authors: Sen Wu, Dongyang Chen, Mathilde Seinfeld, Aidan McKay, David Cordes, Xiaohong Zhang, Eli Zysman-Colman
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-dn7cb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Improving Operator Splitting and Effective Reaction Probability for A Reactive-Step Based Molecular Dynamics Workflow

, Authors: Souvik Mitra, Diddo Diddens, Andreas Heuer
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-xk26c
 
Category: Polymer Science
,
Working Paper
, Title:

Guanidinylated Nanochitins: Guanidinylated Chitin Nanocrystal Is Dispersible at Neutral pH

, Authors: Hironori Izawa, Kensei Sone, Sota Ando, Wataru Tajima, Dagmawi Abebe Zewude, Shinsuke Ifuku
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-lrxq0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

NOCTIS: open-source toolkit that turns reaction data into actionable graph networks.

, Authors: Nataliya Lopanitsyna, Marta Pasquini, Marco Stenta
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-t20lz
 
Category: Organic Chemistry
,
Working Paper
, Title:

Late-stage meta C–H Diversifications with Ambiphilic ⍺-Bromoboronates: Versatile Access to Transformable meta-Boroalkyl Scaffolds

, Authors: Yulei Wang, Xuexue Chang, Binbin Yuan, Hasret Can Gülen, Yuanyuan Cheng, Shan Chen, Lutz Ackermann
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-k78d4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Coupled-cluster in Density Functional Theory Embedding Applied to Static Polarizabilities in Aqueous Environments

, Authors: Anthuan Ferino-Pérez, Thomas-C. Jagau
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-xz0t7
 
Category: Polymer Science
,
Working Paper
, Title:

Electricity-driven photodegradable polymer synthesis from CO2 and H2O

, Authors: Fulin Zhou, Zhibo Yao, Wen Zhong, Minghang Ji, Zhaokun Li, Han Yin, Ning Sun, Yiyang Wang, Pengyu Liu, Jun Li, Yongfeng Zhou, Shan Tang
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-1fch4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Efficient, Hierarchical, and Object-Oriented Electronic Structure Interfaces for Direct Nonadiabatic Dynamics Simulations

, Authors: Sascha Mausenberger, Severin Polonius, Sebastian Mai, Leticia González
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-vj85v
 
Category: Organic Chemistry
,
Working Paper
, Title:

Confinement Induced Chiroptical Photoswitching – An Encapsulation Approach for Advanced Photochemical Functions

, Authors: Fabien Kohl, Marcus Hopfengärtner, Henry Dube
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-fvvcr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predicting Reaction Feasibility and Selectivity of Aromatic C–H Thianthrenation with a QM-ML Hybrid Approach

, Authors: Lukas M. Sigmund, Tina Seifert, Riya Halder, Giulia Bergonzini, Magnus J. Johansson, Per-Ola Norrby, Kjell Jorner, Mikhail Kabeshov
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-pvpnv
 
Category: Physical Chemistry
,
Working Paper
, Title:

A fast and lightweight implementation of the Gaussian puff model for near-field atmospheric transport of trace gasses

, Authors: Meng Jia, Ryker Fish, William Daniels, Brennan Sprinkle, Dorit Hammerling
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2023-hc95q-v4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Expanding Cluster, Enhancing Adsorption: Investigating the Role of Electrostatic Configurations on Water Vapor Adsorption

, Authors: Krishnendu Mukherjee, McKayla Zastrow, Yamil Colón
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-9w4ss-v2
 
Category: Catalysis
,
Working Paper
, Title:

Controlled aggregation of pyrene-based supramolecular nanostructures for light-driven switchable H2 or H2O2 production

, Authors: Marianna Barbieri, Matilde Doardo, Ilaria Fortunati, Anna Fortunato, Elisabetta Collini, Francesca Arcudi, Luka Đorđević
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-4dncx-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Proteome-wide Alkylation to Improve Peptide Sequence Coverage and Detection Sensitivity

, Authors: Cory Matsumoto, Xiuyuan Ma, Patrick Truong, Yu Gao
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-wdg17-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Novel Spectral Barcoding and Classification Approach for Complex Biological Samples using Multi-excitation Raman Spectroscopy (MX-Raman)

, Authors: George Devitt, Niall Hanrahan, Miguel Ramirez Moreno, Amrit Mudher, Sumeet Mahajan
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2024-x0lhh-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Half-lantern Pt(II) Complexes in Deep-red Hybrid Light-Emitting Diodes

, Authors: Iker Gil-Gómez de Segura, David Gómez de Segura, Marco Hasler, M. Teresa Moreno, Elena Lalinde, Mattia Nieddu, Rubén D. Costa, Julio Fernandez Cestau
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-4273s-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Simple Model for Hydrophilic, Hydrophobic and Angstrofluidic Features of Water Confined in Micropores: Effects of Pore Size and Surface Functionality on Mapping of Equilibrium Isotherm Types

, Authors: Steven William Rutherford
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-1nn5n-v2
 
Category: Organic Chemistry
,
Review
, Title:

Catalytic 1,2-Radical Acyloxy Migration (RAM): A Strategy to Access Novel Chemical Space and Reaction Profiles

, Authors: Gaoyuan Zhao, Upasana Mukherjee, Wang Yao, Ming-Yu Ngai
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-6ggcv
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of an ultra-bright rotaxane with threaded BODIPY stoppers

, Authors: Matthieu Hicguet, Olivier Mongin, Yann Leroux, Fabienne Berrée, Yann Trolez
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-pxqqx-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Benchmarking of Vibrational Exciton Models Against Quantum-Chemical Localized-Mode Calculations

, Authors: Anna M. van Bodegraven, Kevin Focke, Mario Wolter, Christoph Jacob
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2024-s2jgl-v2
 
Category: Materials Science
,
Working Paper
, Title:

Optically active micellar-cubic liquid crystals from quasi-racemic octahedral metallomesogens

, Authors: Shiho Akiba, Kozue Nishimoto, Hidetaka Yuge, Hisako Sato, Go Watanabe, Mitsuo Hara, Jun Yoshida
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-k0m7f
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Designer Frankenproteins that Halt the Proliferation of Myc-driven Cancer Cells

, Authors: Maryam Ali, Raneem Akel, Francine He, Micheline Piquette-Miller, Jumi Shin
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-7x8hg
 
Category: Catalysis
,
Working Paper
, Title:

From Plastic Waste to Pharmaceutical Precursors: PET Upcycling through Ruthenium Catalysed Semi-Hydrogenation

, Authors: Pavel Kulyabin, James Luk, Evgeny Uslamin, Alexander Kolganov, Garima Saini, Raymundo Hernandez, Ketan Pancholi, Evgeny Pidko, Amit Kumar
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-2pxsz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Vibronic Spectrum of Pyrazine: New Insights from Multi-state-multi-mode Simulations Parameterized with Equation-of-Motion Coupled-Cluster Methods

, Authors: Paweł Wójcik, Hanna Reisler, John Stanton, Anna Krylov
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-tnfsl
 
Category: Energy
,
Working Paper
, Title:

Prototyping and Modeling a Photovoltaic/Thermal Electrochemical Stripping System for Distributed Urine Nitrogen Recovery

, Authors: Orisa Coombs, Taigyu Joo, Amilton Barbosa Botelho Junior, Divya Chalise, Will Tarpeh
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2024-4fczr-v3
 
Category: Catalysis
,
Working Paper
, Title:

N-N Bond Formation Through N-H Dehydrocoupling

, Authors: Zoe Fish, Yukun Cheng, Partha Karmakar, Jaekwan Kim, Anthony Schlimgen, Ian Tonks
Version undefined posted 16 May 2025
Posted
May 16, 2025
10.26434/chemrxiv-2025-vtv4x
 
Category: Catalysis
,
Working Paper
, Title:

Improved Catalyst System for Ag-mediated Liebeskind-Srogl Coupling of Tetrazine Thioethers with Arylboronic Acids

, Authors: William Lambert, Stephanie Tsang, Ashlyn Hillman, Chuanqi Wang, Christopher am Ende, Joseph Fox
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-nbrrh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Crystal structure prediction of organic molecules by machine learning-based lattice sampling and structure relaxation

, Authors: Takuya Taniguchi, Ryo Fukasawa
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-65l01
 
Category: Catalysis
,
Working Paper
, Title:

Harnessing interfacial hydrogen bonds to modulate hydrogen evolution and oxidation reaction kinetics

, Authors: Yirui Zhang, Daniel J. Zheng, Abhishek Aggarwal, Yu-Chen Cai, Botao Huang, Tomasz Ślusarczyk, Sravani R. Duggirala, Graham Leverick, Tao Wang, Yang Shao-Horn
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-q69lz
 
Category: Organic Chemistry
,
Working Paper
, Title:

Measuring the efficiency of synthetic routes and transformations using vectors derived from similarity and complexity

, Authors: Samuel Genheden, Gareth Howell
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-t3fmt
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Structure-Based Approach for Predicting Odor Similarity of Molecules via Docking Simulations with Human Olfactory Receptors

, Authors: Hirotada Kaneshiro, Masakazu Sato, Airi Tanaka, Shuya Nakata, Yoshiko Aihara, Hirotaka Kitoh-Nishioka, Yoshiharu Mori, Shigenori Tanaka
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-fhthr
 
Category: Materials Science
,
Working Paper
, Title:

Uniform pore structure enables negligible degradation in undoped and uncoated Ni-rich cathodes

, Authors: Donggun Eum, Hari Ramachandran, Tianxiao Sun, Zhelong Jiang, Samuel Lee, Hyeokjun Park, Keeyoung Jung, Nicolas Liang, Joon-Hyung Lee, Yan-Kai Tzeng, Yijin Liu, William Chueh
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-pp0x8
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Multilevel Characterization of a Chemoenzymatic Conjugated ADC by icIEF-UV/MS and RP-HPLC-MS EAD Fragmentation Peptide Map

, Authors: Scott Mack, Haichuan Liu, Erica Andersson, Yuzhuo Zhang
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-483t1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Accurate Structure Prediction of Natural Products with NatGen

, Authors: jiazheng xu, Qiaoyu Hu, Changzhi Sun, Shoude Zhang, Xiaoli Li, Xuemin Ding, Yichen Liao, Wenchao Tu, Youzhe Chen, Xuewen Wu, Wenjun Zhang, Zihao Shen, Yanyan Mao, Kai Zhang, Liang He, Kaixian Chen, Xuhong Qian, Weilie Xiao, Changsheng Zhang, Honglin Li
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-1v9j8
 
Category: Polymer Science
,
Working Paper
, Title:

Volumetric Additive Manufacturing of Dormant Catalytic Chemistries to Generate Silicone Micro- and Millifluidic Devices

, Authors: Johanna Vandenbrande, Martin De Beer, Erika Fong, Aftab Bhanvadia, Massimiliano Ferrucci, Daniel Wang, Ryan Hensleigh, Michell Marufu, James Oakdale, Fangyou Xie, Maxim Shusteff, Johanna Schwartz
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-209t6
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Robust Synthesis of Fluorosurfactants with Tunable Functionalities via a Two-Step Reaction

, Authors: Jiyuan Yao, Shijian Huang, Shuting Xie, Zhenping Liu, Yueming Deng, Luca Carnevale, Mingliang Jin, I. Loes Segerink, Da Wang, Lingling Shui, Sergii Pud
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-ttvjq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Evaluating SIRAH Force Field for Modeling Spontaneous and Redox-Responsive Peptide Self-Assembly

, Authors: Yuanming Song
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-1lthl-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Evaluation of Physicochemical Properties and Metal Electrodeposition from Deep Eutectic Mixtures based on Choline Chloride and Cobalt Chloride Hexahydrate

, Authors: Andrea Volpe, Chiara Pelosi, Celia Duce, Gianluca Ciancaleoni, Luca Bernazzani
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-w2qd3-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Leveraging our Teacher’s Experience to Improve Machine Learning: Application to pKa Prediction

, Authors: Jérôme Genzling, Ziling Luo, Benjamin Weiser, Nicolas Moitessier
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2024-bpd53-v3
 
Category: Polymer Science
,
Working Paper
, Title:

Synthesis of Cleavable Saturated and Polyunsaturated Hydrocarbon Polymers via RingOpening Insertion Metathesis Polymerization (ROIMP)

, Authors: Vajk Farkas, Kristóf Varga, Dang Vu Hai, Momoko Ishii, Márton Nagyházi, Gábor Turczel, Pooja Dubey, László Trif, Ole Osterthun, Paul T. Anastas, Jürgen Klankermayer, Róbert Tuba
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-mpsbp-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Understanding the mode of action of arsenic(III) on the fungus Neofusicoccum parvum: target protein identification

, Authors: Andréa ENGEL, Florence FERRARI, Maude MEYER, Jean-Marc STRUB, Martin SPICHTY, Christophe BERTSCH, Christine SCHAEFFER, Céline TARNUS, Sébastien ALBRECHT, Mary-Lorène GODDARD
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-sqpbn-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Multi-Fidelity Learning for Atomistic Models via Trainable Data Embeddings

, Authors: Rick Oerder, Gerrit Schmieden, Jan Hamaekers
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-vx7nx-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 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-3tg1x-v4
 
Category: Catalysis
,
Working Paper
, Title:

Microkinetic Modelling of Cobalt-Support Interactions during Periodic Transient CO Hydrogenation

, Authors: Max Gäßler, Simon Hermann, Jens Friedland, Jakob Stahl, Lutz Mädler, Robert Güttel
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-hwz4l
 
Category: Physical Chemistry
,
Working Paper
, Title:

Thermodynamics alternative to Debye–Hückel theory

, Authors: Hinata Koyamada, Norio Takenaka, Seongjae Ko, Atsushi Kitada, Atsuo Yamada
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-cq36s
 
Category: Catalysis
,
Working Paper
, Title:

Palladium-Catalyzed Monoarylation of Cyclopropylamine

, Authors: Nicolas Kaiser, Lea Räkow, Jens Handelmann, Viktoria H. Gessner
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-s79tt
 
Category: Materials Chemistry
,
Working Paper
, Title:

Hypermolecular Reaction-Based Precise Twist Angle Engineering in Molecular Moiré Superlattices Exhibiting Chirality Induced Spin Selectivity

, Authors: Ujjala Dey, Arun Chattopadhyay
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-dkh0l
 
Category: Organic Chemistry
,
Working Paper
, Title:

Analysis of ring inversion of dihydrodibenzothiepines caged within a rigid framework

, Authors: Kanata Wada, Takuya Ogaki, Yasunori Matsui, Hiroshi Ikeda
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-qqc6h
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Fluorinated twists: A pathway to a stable Pd8L16 square antiprism

, Authors: Soumalya Bhattacharyya, Stephen Argent, Ben Pilgrim
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-x4qf8
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Characterizing Chemical Toxicity for Life Cycle Assessment Using Machine Learning Models Based on Environmental Footprint – Illustrated importance through a textile case study

, Authors: Tianran Ding, Gustavo Larrea-Gallegos, Federico Busio, Antonino Marvuglia, Thomas Schaubroeck
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-thzzh
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Free Energy Simulations to Quantitatively Study Biomolecule Stability and Binding

, Authors: Sudarshan Behera, Carter J. Wilson, Lisa Schmidt, Bert L. de Groot
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-2zbd8
 
Category: Materials Science
,
Working Paper
, Title:

Formation, Growth, and Shrinkage of Voids in Lithium Metal in Contact With an LLZO Electrolyte

, Authors: Sabrina Lang, Lukas Hennerici, Dominik Kramer, Diana Avadanii, Stefan Mück, Mario Linz, Jaroslaw Kita, Ralf Moos, Reiner Mönig
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-3cnpg
 
Category: Physical Chemistry
,
Working Paper
, Title:

Tuning flexibility in Metal-Organic Frameworks via linker per-fluorination: revisiting the adsorption-induced breathing of MIL-53(Al)

, Authors: Virginia Guiotto, Maria Sole Notari, Jacopo Perego, Diletta Morelli Venturi, Francesca Nardelli, Silvia Bordiga, Susana Garcia, Marco Taddei, Matteo Signorile, Angolina Comotti, Lucia Calucci, Ferdinando Costantino, Valentina Crocellà
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-5d3k2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Tuning Maps for Two-Photon Absorption Cross Sections of Canonical and Non-Canonical Fluorescent Protein Chromophores

, Authors: Ryan Johannson, Ismael A. Elayan, Ian D. Leblanc, Alex Brown
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-tjhj5
 
Category: Nanoscience
,
Working Paper
, Title:

Oxygen vacancy-induced phase transformations of iron-doped titanium oxide nanostructures

, Authors: Guilherme B. Strapasson, Adrián S. Arjona, Joseph E. McPeak, Olivia Aalling-Frederiksen, Adam F. Sapnik, Nanna L. Baun, Heloisa N. Bordallo, Cristiane B. Rodella, Daniela Zanchet, Kirsten M. Ø. Jensen
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-tpp7j
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

From Triplet to Twist: The Photochemical E/Z-Isomerization Pathway of the NIR Photoswitch peri-Anthracenethioindigo

, Authors: Martina Hartinger, Maximilian Herm, Christoph Schüßlbauer, Laura Köttner, Dirk Guldi, Henry Dube, Carolin Müller
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-tl28m
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Bambusuril Receptor Binds Chaotropic Anions in Water at Picomolar Concentrations

, Authors: Surbhi Grewal, Petr Slávik, Vladimir Sindelar
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-zfxh7
 
Category: Energy
,
Working Paper
, Title:

Reduced Flow Battery Capacity Fade from Mixed Redox-Active Organics Beyond the Rule of Mixtures

, Authors: Kyumin Lee, Kiana Amini, Michael Aziz
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-rtvqx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ab initio Simulations of Dynamics of EMI-BF4 Ionic Liquid Propellant Used in Electrospray Thrusters for Nanosatellite Applications

, Authors: George Baffour Pipim, Kevin Sampson, Jose Torres, Noah Tingey, Kylar Flynn, Daniel Depew, Joseph Wang, Anna Krylov
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-wsw0l
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Free energy calculations for protein design

, Authors: Lisa Schmidt, Carter J. Wilson, Sudarshan Behera, Bert L. de Groot
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-vp1ms
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Surface-Tethered Curved Membrane Mimics for Characterizing Alpha Synuclein-Membrane Interactions by Surface Plasmon Resonance

, Authors: Quan Cheng, Westley Van Zant, Daniel Stuart, Alexander Malinick, Cole Ebel
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-lps7x
 
Category: Catalysis
,
Working Paper
, Title:

Structure-Activity Relationships for Ethanol Dehydrogenation to Acetaldehyde by Silica-Supported Zinc Oxide Catalysts

, Authors: Benjamin M. Moskowitz, Jisue Braatz, Yuanyuan Li, Yongqiang Cheng, Luke L. Daemen, Lane Lee, Victor Fung, Aditya Savara, Anatoly I. Frenkel, Zili Wu, Israel E. Wachs
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-8wlbm
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Electronic Structure and Magnetic properties of Rhenium Complexes with Iminoxolene Ligand: Experimental and Computational Studies

, Authors: Pavel Petrov, Alexey Dmitriev, Anastasiia Semikina, Ilia Eltsov, Taisiya Sukhikh, Alexander Lavrov, Maxim Sokolov, Nina Gritsan
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-qld7h
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Screening Diels-Alder reaction space to identify candidate reactions for self-healing polymer applications

, Authors: Maxime Ferrer, Bowen Deng, Javier Alfonso-Ramos, Thijs Stuyver
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-kv6n0
 
Category: Catalysis
,
Working Paper
, Title:

Tri-Coordinated Copper Single Atoms on SAPO-34 Boosts Acetic Acid Production from Methane and Carbon Dioxide

, Authors: Shangzhi Song, Andrew Wang, Jun Wu, Xinlei Zhao, Liguang Du, Jing Ding, Nengjie Feng, Wei Du, Danhua Mei, Han Hao, Hui Wan, Guofeng Guan
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-kszw6
 
Category: Catalysis
,
Working Paper
, Title:

Assessing electrolyte effects on the kinetics and thermodynamics of molecularly catalyzed electrochemical nitrate reduction

, Authors: Matthew Liu, Dean Miller, Uran Iwata, William Tarpeh
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-2q8vj-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Bridging the Gap Between Molecules and Materials in Quantum Chemistry with Localized Active Spaces

, Authors: Daniel King, Bhavnesh Jangid, Matthew Hermes, Laura Gagliardi
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2024-rhgvg-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Dissociative photoionization of 2-Thiouracil and 4-Thiouracil: A molecular dynamics study

, Authors: Bonasree Roy, Evgenii Titov, Matthew S. Robinson, Markus Gühr, Peter Saalfrank
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-qh7h2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Reassignment of the Vibronic Structure in the Absorption Spectrum of Carbon Cluster Anion C6– Exhibiting Fast Radiative Cooling

, Authors: Tetsuri Takami, Naoki Haruta, Tatsuhisa Kato, Tohru Sato
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-8jgqs
 
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 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-bq360-v2
 
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 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-3wss3-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cyclobutane-linked Nanothreads through Thermal and Photochemically Mediated Polymerization of Cyclohexadiene

, Authors: Morgan Murphy, Bohan Xu, Katie Rank, Sikai Wu, Steven Huss, John Badding, Steven Lopez, Vincent Crespi, Elizabeth Elacqua
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2024-94t4d-v2
 
Category: Catalysis
,
Working Paper
, Title:

Precise Azine Deuteration in Pharmaceuticals Using In-Situ Generated Nickel Nanocatalysts

, Authors: Chloé Tatol, Edmond Gravel, Sophie Feuillastre, Grégory Pieters
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-17jzc
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Dichalcogenide Fidaxomicin Derivatives to Probe Thiol-Mediated Uptake into Bacteria

, Authors: Anastassia Kraimps, Tizian Griesser, Rui Wang, Silvia Dittmann, Jordan Costafrolaz, Erik Jung, Patrick H. Viollier, Susanne Sievers, Peter Sander, Karl Gademann
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-81f96
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Activation of Orange Carotenoid Protein Requires a photoisomerization

, Authors: Amanda Arcidiacono, Mattia Bondanza, Lorenzo Cupellini, Benedetta Mennucci
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-g2zn8
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Effect of through-plane temperature gradient on water distribution in the anode gas diffusion layer for polymer electrolyte fuel cells

, Authors: Wataru Yoshimune, Akihiko Kato, Tetsuichiro Hayakawa, Satoru Kato
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-1g75b
 
Category: Energy
,
Working Paper
, Title:

Industrial dry coating of NMC battery electrodes enabled by continuous extrusion mixing

, Authors: Edouard Quérel, Valentin Dolder, Christian Hänsel, Philipp Stoessel, Christian Girsule, Sebastian Tschöcke, Pawel Ziemianski, Benjamin Schumm, Corsin Battaglia
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-46z12
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accurate Density Functional Theory for Non-Covalent Interactions in Charged Systems

, Authors: Heng Zhao, Balázs Lőrincz, Tobias Henkes, Dénes Berta, Péter Nagy, Alexandre Tkatchenko, Stefan Vuckovic
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-jx112
 
Category: Catalysis
,
Working Paper
, Title:

Theoretical Studies on the Nitrogen Reduction Reaction (NRR) on Cu−Oxide Based Electrocatalysts

, Authors: Stefanie E. Bogenrieder, Hepsibah Priyadarshini Christopher, Julian Beßner, Timo Jacob
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-jndf8
 
Category: Catalysis
,
Working Paper
, Title:

Hydroboration of C=O Bonds Using an Iron-Borane complex: Isolation of an Iron(I) Ketyl Radical

, Authors: Laura Grose, Ryan Schwamm, Adam Brookfield, David Robinson, Darren Willcox
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-qnhsw
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Structural variety of alkali 1,3,5-benzenetricarboxylate coordination networks emanated from wet and mechanochemical methods

, Authors: Michał Leszczyński, Iwona Justyniak, Janusz Lewiński
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-jg2p8
 
Category: Polymer Science
,
Working Paper
, Title:

Synthesis, mechanical and dielectric properties of poly(acrylate-co-isocyanide) vitrimers

, Authors: Han-Li Sun, Stavros Drakopoulos, Lejla Camdzic, Shawn Maguire, Rodney Priestley, Erin Stache
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-crn0f
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery, Optimization, and Anticancer Activity of Lipid-Competitive Pleckstrin Homology Domain-Containing Family A Inhibitors

, Authors: Nathan P Frederick, Xiaofu Cao, Yizhen Jin, Andrew T Lombardo, Jeremy M Baskin
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-1hszr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Taming Tautomerism in Organic Crystal Structure Prediction

, Authors: Cody Perry, Sebastian Ramos, Maria Phelps, Leonard Mueller, Gregory Beran
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-288td
 
Category: Chemical Engineering and Industrial Chemistry
,
Review
, Title:

Functional Materials for Rare Earth Element Recovery from Secondary Sources: A Mini Review of Adsorption-Based Strategies

, Authors: Yifu Feng, Honghong Shi, Lili Liu, Xin Zhang, Dupeng Liu
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-3rlf4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Energy near-degeneracy driven covalency analyzed by a two-electron two-orbital model

, Authors: Michael Dolg
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-td2mh
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

De novo design of inhibitors of histone deacetylase 8 for the treatment of schistosomiasis

, Authors: Osvaldo Sánchez López, Ana L. Chávez-Hernández, Verónica Ramírez-Cid, José L. Medina-Franco
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-d2c8t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Mol2Raman: a graph neural network model for predicting Raman spectra from SMILES representations

, Authors: Salvatore Sorrentino, Alessandro Gussoni, Francesco Calcagno, Gioele Pasotti, Davide Avagliano, Ivan Rivalta, Marco Garavelli, Dario Polli
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-67395
 
Category: Physical Chemistry
,
Working Paper
, Title:

A New Class of Fungal Ice-Nucleating Proteins with Bacterial Ancestry

, Authors: Rosemary Eufemio, Mariah Royas, Kaden Shaw, Ingrid de Almeida Ribeiro, Hao-Bo Guo, Galit Renzer, Kassaye Belay, Haijie Liu, Parkesh Suseendran, Xiaofeng Wang, Janine Fröhlich-Nowoisky, Ulrich Pöschl, Mischa Bonn, Rajiv Berry, Valeria Molinero, Boris Vinatzer, Konrad Meister
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-73058
 
Category: Organic Chemistry
,
Working Paper
, Title:

Unlocking Nucleophilic Reactivity in Co-MHAT Catalysis: Stereospecific Backside-Backside Displacement via Anion-Activated Organocobalt Intermediates

, Authors: Bang-Sen Zhao, Yun-Nian Yin, Rong Zhu
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-88g3h
 
Category: Catalysis
,
Working Paper
, Title:

Enantioselective and Diastereoselective Synthesis of Spiroazabicyclo[2.n]alkanes by Rhodium-Catalyzed Cyclopropanations

, Authors: Joshua Sailer, Duc Ly, Andrew Wang, Djamaladdin Musaev, Huw Davies
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-5j4tn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Desolvation-Induced Network Reformation and Cracking in the Single Crystals of Hydrogen-Bonded Frameworks Composed of Tetraazanthraquinone and Anthraquinone Derivatives

, Authors: Haruka Kubo, Ryusei Oketani, Ichiro Hisaki
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-kn24j
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Some Recent Advances of Information-Theoretic Approach in Density Functional Theory

, Authors: Kyle Finley, Xin He, Wenjian Liu, Paul Ayers, Shubin Liu
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-ztdt2
 
Category: Materials Science
,
Working Paper
, Title:

Electrochemical control with high spatiotemporal resolutions for extracellular pH microenvironment

, Authors: Jingyu Wang, Yongchao Xie, Yi Chen, Haiyuan Zou, Chong Liu
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2024-wgdl3-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Dual-State Photophysical Modulation via Bifurcated Hydrogen Bonding in a U-Shaped Dipyridophenazine-Cored Donor–π–Acceptor–π–Donor Fluorophore

, Authors: Kimiya Takei, Shunsuke Kobashi, Divya -, Norimitsu Tohnai, Satoshi Minakata, Yoichi Kobayashi, Piotr de Silva, Youhei Takeda
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-sfp9s
 
Category: Polymer Science
,
Working Paper
, Title:

Polysulfamates as “Macroisosteres” of Polyurethanes with Improved Degradability

, Authors: Srutashini Das, Katarzyna Doktor, Biswajit Saha, Felipe Cesar Sousa e Silva, Rachel M. Wynn, Quentin Michaudel
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-lcv5t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

CATDA: Corpus-aware Automated Text-to-Graph Catalyst Discovery Agent

, Authors: Honghao Chen, Hongxuan Liu, Yishen Zhang, Xiaotian Ren, Xiaojin Tang, Xiaonan Wang
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-925dv
 
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 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-46ssd-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Facile and Green Synthesis of Monodisperse Sub-10 nm Copper and Tin Nanoparticles Using L-ascorbic Acid as a Reducing Agent

, Authors: Abdennour Benabbas, Grégoire Breyton, Catherine Especel, Anthony Le Valant, Christian Ricolleau, Guillaume Wang, Tzonka Mineva, Jaysen Nelayah, Hazar Guesmi, Florence Epron
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-lb9n4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Revolutionary reactivity of vinyl cyclopropane: a rhodium-catalyzed enantioconvergent and chemodivergent rearrangement

, Authors: Zhong-Tao Jiang, Bin Li, Guo Chen, Jinqi Chen, Jia-Li Yuan, Xin Wei, Ying Xia
Version undefined posted 19 May 2025
Posted
May 19, 2025
10.26434/chemrxiv-2025-s4fnb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine Learning Models for Solvent Prediction in Organic Reactions: Bridging the Gap between Theory and Practical Efficacy

, Authors: Oliver Tobias Schilter, Carlo Baldassari, Teodoro Laino, Philippe Schwaller
Version undefined posted 20 May 2025
Posted
May 20, 2025
10.26434/chemrxiv-2023-hmml5-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Nanoconfinement geometry of pillared V2O5 determines electrochemical ion intercalation mechanism, storage sites and diffusion pathways

, Authors: Jameela Karol, Charles O. Ogolla, Mohsen Sotoudeh, Manuel Dillenz, Maciej Tobis, Ellen Vollmer, Yoga Trianzar Malik, Maider Zarrabeitia, Axel Groß, Benjamin Butz, Simon Fleischmann
Version undefined posted 20 May 2025
Posted
May 20, 2025
10.26434/chemrxiv-2024-x5ggt-v2
 
Category: Catalysis
,
Working Paper
, Title:

Decoding Plasmonic Enhancement Pathways in Group 4 Metal Nitride-TiO2 Composites: Rhodamine B Dye Degradation Case Study

, Authors: Dreenan Shea, Victoria White, Mita Dasog
Version undefined posted 20 May 2025
Posted
May 20, 2025
10.26434/chemrxiv-2024-2tbwv-v2
 
Category: Catalysis
,
Working Paper
, Title:

Graphitic C6N6-supported Dual Cu/Zn SAzymes Mimicking Allosteric Regulation for Intelligent Switching Biosensing

, Authors: Qing Hong, Yuanjie Ma, Caixia Zhu, Kaiyuan Wang, Hong Yang, Kaiqing Wu, Yanfei Shen, Songqin Liu, Xuejiao J. Gao, Yuanjian Zhang
Version undefined posted 20 May 2025
Posted
May 20, 2025
10.26434/chemrxiv-2024-8h98c-v3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A Hybrid Kinetic Machine Learning Model for Accelerating Cell Line Selection

, Authors: Devi Sietaram, Pavlos Kotidis, Yeun-Ting Chim, Richard Cotsford, Gary Finka, Alexei Lapkin
Version undefined posted 20 May 2025
Posted
May 20, 2025
10.26434/chemrxiv-2025-9c8k8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A precise comparison of molecular target prediction methods

, Authors: Tiantian He, Klaudia Caba, Pedro Ballester
Version undefined posted 20 May 2025
Posted
May 20, 2025
10.26434/chemrxiv-2025-98qp4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Invariant-Potential-Driven Molecular Dynamics Unravels Formose Reaction Kinetics

, Authors: Hei Wun Kan, Xiao-Tian Li, Tong Zhu, Yuzhi Xu, John Z. H. Zhang
Version undefined posted 20 May 2025
Posted
May 20, 2025
10.26434/chemrxiv-2025-c42rj
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

p-Alkoxy Substituted Anisomycins with Potent Anti-Trypanosomiasis Activity and Expanded Modes of Action

, Authors: Kajumee Bora Bhowal, Anh Minh Thao Nguyen, Ana Victoria Ibarra-Meneses, Andressa Brito Lira, K. Shanmugha Rajan, Anat Bashan, Jesus D Castaño, Francis Beaudry, William D. Lubell, Christopher Fernandez-Prada, Martin Olivier, Ada Yonath
Version undefined posted 20 May 2025
Posted
May 20, 2025
10.26434/chemrxiv-2025-j90fr-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Use of functional groups for vapour pressure prediction of pesticides

, Authors: Mark Heezen, Manuel Alcamí, Clemens Rauer, Freija De Vleeschouwer
Version undefined posted 20 May 2025
Posted
May 20, 2025
10.26434/chemrxiv-2025-8dxhg
 
Category: Energy
,
Working Paper
, Title:

What Is a Good Simulant for Plutonium (III) in Molten Chloride Salts?

, Authors: Kateryna Goloviznina, Mathieu Salanne
Version undefined posted 20 May 2025
Posted
May 20, 2025
10.26434/chemrxiv-2025-s8mb4
 
Category: Materials Chemistry
,
Working Paper
, Title:

Emerging extra-large pore zeolites as adsorbents for antibiotics: A comparative computational study

, Authors: Jakob Brauer, Michael Fischer
Version undefined posted 20 May 2025
Posted
May 20, 2025
10.26434/chemrxiv-2025-qnpkm
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Rega: A Platform for the Prediction of the Regioselectivity of C–H Functionalisation Reactions

, Authors: Peter Walton, Andrew Baxter, Kristaps Ermanis, Ross Denton, Jonathan Hirst
Version undefined posted 20 May 2025
Posted
May 20, 2025
10.26434/chemrxiv-2025-q5w42
 
Category: Physical Chemistry
,
Working Paper
, Title:

Ion-pair specific response of water to electric fields

, Authors: Wanlin Chen, Chun Yu Ma, Gerhard Schwaab, Martina Havenith
Version undefined posted 20 May 2025
Posted
May 20, 2025
10.26434/chemrxiv-2025-d6kq9
 
Category: Catalysis
,
Working Paper
, Title:

Design of Alkaline Earth-Doped Co/MgO Catalysts for High-Performance Ammonia Decomposition

, Authors: Sachika Hayashi, Takahiro Naito, Kanishka H. De Silva, Katsutoshi Sato, Takaaki Toriyama, Tomokazu Yamamoto, Yasukazu Murakami, Katsutoshi Nagaoka
Version undefined posted 20 May 2025
Posted
May 20, 2025
10.26434/chemrxiv-2025-492xf
 
Category: Organic Chemistry
,
Working Paper
, Title:

Lewis Acid Catalyzed Annulation of Phenol Derivatives and Bicyclo[1.1.0]butanes to Access Arene-fused Bridged Bicycles

, Authors: Qihang Guo, Dongshun Ni, Li Deng
Version undefined posted 20 May 2025
Posted
May 20, 2025
10.26434/chemrxiv-2025-hdpzz
 
Category: Materials Chemistry
,
Working Paper
, Title:

Mimicking thermoplastic properties in crosslinked photopolymers for additive manufacturing with tailored hyperbranched rubbers

, Authors: Vojtěch Musil, Dominik Laa, Mojtaba Ahmadi, Jürgen Stampfl, Robert Liska, Jan Merna, Katharina Ehrmann
Version undefined posted 20 May 2025
Posted
May 20, 2025
10.26434/chemrxiv-2025-zzz7n
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Novel Chemical Space Dependent Strategy for Compound Selection in Non-Target LC–HRMS Method Development Using Physicochemical and Structural Data

, Authors: Lapo Renai, Viktoriia Turkina, Tobias Hulleman, Alex Nikolopoulos, Andrea F. G. Gargano, Elvio Amato, Massimo Del Bubba, Saer Samanipour
Version undefined posted 20 May 2025
Posted
May 20, 2025
10.26434/chemrxiv-2025-zv4h0
 
Category: Organic Chemistry
,
Working Paper
, Title:

Transposed N-Heterocyclic Olefins from the Reaction of Eschenmoser Hydrazones with N-Heterocyclic Carbenes

, Authors: Qi Lu, Natesan Mannangatti Rajendran, Jean Bouffard
Version undefined posted 20 May 2025
Posted
May 20, 2025
10.26434/chemrxiv-2025-b20kz
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cobalt-Salen Catalyzed Hydration of Alkenes with Water: A Complementary Ionic Approach to the Mukaiyama Hydration

, Authors: David Groves, Reece Hoogesteger, Balakumar Emayavaramban, Craig P. Johnston
Version undefined posted 20 May 2025
Posted
May 20, 2025
10.26434/chemrxiv-2025-3w794
 
Category: Catalysis
,
Working Paper
, Title:

Synergistic ionic liquid and hydrogenation catalyst for highly efficient and reversible carbon capture and utilization under mild conditions

, Authors: Brenda Rabell, James D'Souza Metcalf, Mike Steffen Bernhard Jørgensen, Manami Banerjee, Julie Lynch, James Sherwood, Shoubhik Das, Anders Riisager, Martin Nielsen
Version undefined posted 20 May 2025
Posted
May 20, 2025
10.26434/chemrxiv-2025-nf8xr
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Unexpected Hydricity of a Bis-Carbene Iridium Complex Provides Insight into Electronic Structure Impacts on Hydride Donor Ability

, Authors: Benjamin Travis, Mehmed Ertem, William Hearne, Sergio Gonell, Alexander Miller
Version undefined posted 20 May 2025
Posted
May 20, 2025
10.26434/chemrxiv-2025-g577w
 
Category: Materials Chemistry
,
Working Paper
, Title:

Lifting Triplet State Degeneracy through Organic Cation Driven Structural Perturbation to Modulate Luminescence of Sb3+-Doped Layered Double Perovskite

, Authors: Anuraj Kshirsagar, John Michael Lane, Rachel Cooper, Bruno Donnadieu, Neeraj Rai, MAHESH GANGISHETTY
Version undefined posted 20 May 2025
Posted
May 20, 2025
10.26434/chemrxiv-2025-h64xx
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Towards smart insulin development bearing rigid synthetic-diboronate chemistry applying de novo Protein Specific Modification

, Authors: Shay Laps, Danny Hung-Chieh Chou
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-hchf0
 
Category: Materials Science
,
Working Paper
, Title:

Direct Laser Writing of Au Top Contacts on WSe2 for High-Speed Photodetection

, Authors: William Roberts, Markus Strienz, ata Bozkurt, Andreas Schnepf, Kai Braun, Marcus Scheele
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-lwf6p
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Structural elucidation of phosphatidylcholines via radical-directed dissociation of [M + CuII + anion]+ ion types

, Authors: Zunaira Naeem, Tingting Yan, Julia Bonney, Boone Prentice
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-qtv05
 
Category: Organic Chemistry
,
Working Paper
, Title:

Regiocontrolled cleavage of dialkyl ethers using regenerative borates as a sustainable alternative to boron trichloride

, Authors: Theodora Leventis, Noah Veatch, Florence Williams
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-rwkwp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Application of perovskite type oxide materials to highly sensitive piezoelectric elements for finger-tip blood pressure monitoring

, Authors: hirofumi kakemoto
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-cp5w1-v2
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Physicochemical Interactions of Nano carriers in Plasma: Possible Impacts on Their Cell Uptake

, Authors: Onur Kerem Polat, Mehmet Polat, Tugce Guliev, Hurriyet Polat
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-z3fnn
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Real-time Monitoring of the Reversible Capture and Release of CO2 on Anthraquinone and Riboflavin-Modified Graphitic Electrodes using ATR-SEIRAS

, Authors: Abdur-Rahman Siddiqui, Joel Roberts, Jeanne N’Diaye, Alan Ferris, Kristin Martin, Rohit Bhargava, Jahan Dawlaty, Steven Zimmerman, Veronica Augustyn, Joaquín Rodríguez-López
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-rn6z6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Sub-Nanometer Confinement Suppresses Autoionization of Water

, Authors: Saswata Dasgupta, Suman Saha, Francesco Paesani
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-vtwpr
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Online monitoring of Lanthanide species with combined spectroscopy in flowing aqueous aerosol systems

, Authors: Garrett LeCroy, Qiufeng Yang, Micah Raab, Ruchi Gakhar, Ammon Williams
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-5frjg
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Synthesis of Cyclopentadienyl Rhodium Catalysts by Co-Cyclization of Two Different Alkynes

, Authors: Andrey Kolos, Yulia Nelyubina, Maria Godovikova, Dmitry Perekalin
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-6mrmt
 
Category: Catalysis
,
Working Paper
, Title:

Electron Donor-Acceptor Complex-Driven Strategy Enables Initiation of Photoiniferter RAFT Polymerization from Amines, Carboxylic Acids and Alcohols

, Authors: Andrei A. Leushukou, Vladislav A. Badyoukov, Maksim I. Hulnik, Sergei V. Kostjuk
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-t1kkk
 
Category: Materials Chemistry
,
Working Paper
, Title:

Rapid aerosol-phase synthesis of covalent organic framework coatings

, Authors: Luokun Zhang, Junyi Chen, S. Hessam M. Mehr
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-tvnxb
 
Category: Polymer Science
,
Working Paper
, Title:

Rational Design of Cationic Nanogels with Serum Tolerance for Efficient siRNA Delivery and Antitumor Therapy

, Authors: Yifan Gao, Yuening Qiu, Hongyang Zhao, Yilei Yu, Mingwei Wang, Xuhong Guo, Martien A. Cohen Stuart, Junyou Wang
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-jj1n3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Comparative Analysis of Proteoform Clean-Up Methods for Improved Top-Down Proteomics

, Authors: Alyssa Williams, Kendalyn Firenza, Amy Carfagno, Jake Kline, Luca Fornelli
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-1rg7k
 
Category: Physical Chemistry
,
Working Paper
, Title:

Sub-1 cm-1 high-resolution broadband sum-frequency generation vibrational spectroscopy (HR-BB-SFG-VS) with significantly improved sensitivity and signal-to-noise ratio (SNR)

, Authors: Hongfei Wang, Li Zhang, Luo-Zhou Chen, Bo-Jun Zhao, Ze-Kun Zhang, Jing-Ming Cao, Hui Wang, Xiao-Hua Hu, Xing-Xing Peng, An-An Liu, Zheng-Tang Liu
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-n0xgt
 
Category: Physical Chemistry
,
Working Paper
, Title:

Quantitative consistency between the intensity and phase-resolved sum frequency generation vibrational spectra of the air/neat-water interface

, Authors: Hongfei Wang, Li Zhang, Bo-Jun Zhao, Jin-Hua Jiang
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-5p2g5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Artificial Intelligence for Direct Prediction of Molecular Dynamics Across Chemical Space

, Authors: Fuchun Ge, Pavlo O. Dral
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-kc7sn
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Chemo-Enzymatic Platform for Furanolide Synthesis and Functional Exploration

, Authors: Xiaoqi Ji, Manuel Einsiedler, Paul M. D'Agostino, Jennifer Herrmann, Rolf Müller, Tobias Gulder
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-90mp4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Non-Covalent Click-to-Release Strategy to Control Bond Cleavage and Prodrug Activation

, Authors: Xuancheng Fu, Bowen Xu, Suman Maity, Michelle Wu, Luke G. Westbrook, Katie Edwards, Atanu Acharya, Xiaoran Hu
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2024-m7rrb-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photocatalytic Polyene Cyclization to Cyclopentyl Thioethers with Consecutive Quaternary Centers in Fluorinated Alcohols

, Authors: Nicolás Rascón, Aniruddha Biswas, Tanja Gulder
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-7p3cd
 
Category: Physical Chemistry
,
Working Paper
, Title:

Spin-Correlated Radical Pairs as Magnetic Switches for Controlling Emissive Triplet States via Triplet–Triplet Energy Transfer

, Authors: Neo Lin, Madalyn J. Zagajowski, Tatiana V. Esipova, Tomoyasu Mani
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-5bwx8
 
Category: Organic Chemistry
,
Working Paper
, Title:

Controlling Selectivity in Electrochemical Conversion of Organic Mixtures through Dynamic Control of Electrode Microenvironments

, Authors: Ricardo Mathison, Elina Rani, Amelia M. Rose, Fjona Prendi, Casey K. Bloomquist, Miguel A. Modestino
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-9p1v7
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Differential Melting Voltage by Tandem-Trapped Ion Mobility Spectrometry: Glycan Branching Influences Glycoprotein Stability

, Authors: Mengqi Chai, Christian Bleiholder, Fanny C. Liu
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-c5s19
 
Category: Catalysis
,
Working Paper
, Title:

Polymer-modified catalyst supports as tailored local solvation environments to control reaction selectivity in liquid-phase chemical processes

, Authors: David Moses, Xuyang Qin, Shreyas Pathreeker, Sonia Julius, Ian Hosein, Shikha Nangia, Theodore Walker
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-ctbt8
 
Category: Physical Chemistry
,
Working Paper
, Title:

Directly Measuring the Connectivity between Isoenergetic Light-Harvesting Antennas in Plant Photosystem II at Physiological Temperature

, Authors: Hoang Long Nguyen, Kai Zhong, Thanh Nhut Do, Parveen Akhtar, Petar H. Lambrev, Thomas L. C. Jansen, Jasper Knoester, Stefano Caffarri, Howe-Siang Tan
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-wcffv
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Exogenic and endogenic tuning of intrusion pressure in zinc imidazolate frameworks

, Authors: Andrea Le Donne, Josh D. Littlefair, Eder Amayuelas, Marco Tortora, Sandeep Kumar Sharma, Jaideep Mor, Sebastiano Merchiori, Paweł Zajdel, Alice Piantavigna, Gianmarco Sigolo, Yaroslav Grosu, Simone Meloni
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-qsvbn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Undirected exploration of binding pockets with Flexible Topology

, Authors: Fatemeh Fathi Niazi, Seungmin Yoon, Khadim Mbacke, Alex Dickson
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-g55jj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Mapping Boryl Radical Properties and Reactivity Using Ma-chine Learning: the B-rad and React-B-rad maps

, Authors: Beatriz Peñín, Nil Sanosa, Cecilia Merino-Robledillo, Aimara García-Camacho, Diego Sampedro, Julian Hueffel, Ignacio Funes-Ardoiz
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-lpn8n
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Covalent fragment screening to inhibit the E3 ligase activity of bacterial NEL enzymes SspH1 and SspH2

, Authors: Cassandra R. Kennedy, Katherine A. McPhie, Aini Vuorinen, Jane Dudley-Fraser, Diego Esposito, Sarah Maslen, Jonathan Pettinger, J. Mark Skehel, Jacob Bush, David House, Katrin Rittinger
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-8ppqz
 
Category: Physical Chemistry
,
Working Paper
, Title:

Crystal optics select weak response of ultrafast crystallography of the Photoactive Yellow Protein

, Authors: Samuel Perrett, Alisia Fadini, Christopher D.M. Hutchison, Hazel Rycroft, Sayantan Bhattacharya, Dmitry Morozov, Srinivasan Muniyappan, Tek Narsingh Malla, Dmitry Khakhulin, Oleksii Turkot, Hazem Yousef, Joana Valerio, Mads Bregenholt Jakobsen, Mykola Biednov, Yifeng Jiang, Huijong Ha, Fabio Dall'Antonia, Doriana Vinci, Michael Größler, José Licón-Saláiz, Florian Griese, Samuel Flewett, Joachim Schulz, Anton Barty, Christopher Milne, Marius Schmidt, Gerrit Groenhof, Jasper J. van Thor
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-72m69
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Dimer Formation of a Phthalocyanine and its Iron Complex in Solid State and in Solution

, Authors: Maximilian Schrodt, Joachim Ballmann, Markus Enders
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-vxsvl
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Development and characterization of the first selective class IIb histone deacetylase degraders

, Authors: Shiyang Zhai, Irina Honin, Linda Schäker-Hübner, Maria Hanl, Lukas Jacobi, Finn Dressler, Dominika Ewa Pieńkowska, Philipp König, Jan Gerhartz, Rabea Voget, Gerd Bendas, Michael Gütschow, Felix Meissner, Björn Burckhardt, Radosław P. Nowak, Christian Steinebach, Finn Kristian Hansen
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2024-ngppg-v4
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Toward Low-Energy Direct-Air Capture by Reversible Proton-Intercalation Mediated Alkalization

, Authors: Paul Rozzi, JeongA Lee, Vu Do, Timothy Arthur, Charles Roberts, Kyle Smith
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-713w9
 
Category: Materials Science
,
Working Paper
, Title:

Binding and activation of dihydrogen and other small molecules in a dirhodium paddle wheel unit based three-dimensional porous coordination polymer: FTIR and computational studies

, Authors: Peter Georgiev, Nikola Drenchev
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-673f7
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Metabolite Identification Data in Drug Discovery: Site-of-Metabolism Annotation, Analysis, and Exploration for Machine Learning

, Authors: Ya Chen, Susanne Winiwarter, Roxane Axel Jacob, Marie Ahlqvist, Angelica Mazzolari, Filip Miljković, Johannes Kirchmair
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-6mtq8
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Capturing Current Practices and Characterizing Measurement Reproducibility for Seized Drug Analysis using Ambient Ionization Mass Spectrometry – an Interlaboratory Study

, Authors: Edward Sisco, Dennis D. Leber, Arun S. Moorthy
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-rxwl2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Comparative Chemical Space Analysis of Pesticides and Substances with Genotoxicity Data

, Authors: Daniel H. Foil, Jeannette König, Kristin Herrmann, Roxane Axel Jacob, Carsten Kneuer, Johannes Kirchmair
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-s273v
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis and Radiation Damage of Vacancy-Ordered Double Perovskites, ((NH4)(1-x)FAx)2SnBr6

, Authors: Prajna Bhatt, Theo Stucky de Quay, Yuhan Liu, Tim Evans, Orfhlaith McCullough, Nathalie Fernando, Curran Kalha, Robert Palgrave, Anna Regoutz
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-39g57
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic Enantioselective α-Allenylation of Acetonitrile

, Authors: Aditya Chakrabarty, Santanu Mukherjee
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-j5p4h
 
Category: Physical Chemistry
,
Working Paper
, Title:

Decoding Temperature-Dependent Conformer Populations and Dipole Moments in Liquid Ethylene Glycol with Classical and Machine-Learned Potentials

, Authors: Anjali Gaur, Nikhil V. S. Avula, Sundaram Balasubramanian
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-5b3p4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Time-Resolved Analysis of Protein-Protein Ensembles using a Destabilizing Domain (TRAPPED) to map dynamic interactions of SARS-CoV-2 nsp15

, Authors: Crissey Cameron, R. Mason Clark, Adam M Metts, Runze M Jiang, Toya D Scaggs, Kwangho Kim, Gary A Sulikowski, Lars Plate
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-0lz7b
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Synthesis of Bioorthogonal Mycolic Acids: Chemoselective Reduction of β-Ketoesters Containing a Terminal Alkyne Using the Noyori Catalyst

, Authors: Paulin Rollando, Emilie Lesur, Dominique Urban, Gilles Doisneau, Dominique Guianvarc'h, Yann Bourdreux
Version undefined posted 21 May 2025
Posted
May 21, 2025
10.26434/chemrxiv-2025-rk42v
 
Category: Nanoscience
,
Working Paper
, Title:

Hard-wired Solid-state Bioelectronic Micropore Devices: Permanent Metal-Protein-Metal Junction Proof-of-Concept

, Authors: Sudipta Bera, Eran Mishuk, Ping’an Li, Sourav Das, Sigal Keshet, Sharon Garusi, Leonid Tunik, Eran Edri, Yoram Selzer, Israel Pecht, Ayelet Vilan, Mordechai Sheves, David Cahen
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-m7t9g-v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Nickel-Mediated Radical Capture: Evidence for a Concerted Inner-Sphere Mechanism

, Authors: Ethan Spielvogel, Jonathan Yuan, Norah Hoffmann, Tianning Diao
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-s05bw-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models

, Authors: Qiyuan Zhao, Yunhong Han, Duo Zhang, Jiaxu Wang, Peichen Zhong, Taoyong Cui, Bangchen Yin, Yirui Cao, Haojun Jia, Chenru Duan
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-mt6hc-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Calculations of number-average functionality, polymerization degree, molecule weight and gel-point for stepwise polymerization

, Authors: Hui Deng, Yan Han
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2022-23311-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Free Energy Molecular Dynamics Analysis of pH Sensitivity in Coiled-Coil Peptide Secondary Structure

, Authors: Yuanming Song
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-2lln2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Developing a weight-of-evidence methodology for persistence assessment of substances in the environment

, Authors: Christopher B. Hughes, Megan Griffiths, Simon Cook, Dik van de Meent, John Parsons, Delina Lyon, Amelie Ott
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-g1jpg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Competition Between Photoswitching and Fluorescence in Hemiindigos and Hemithioindigos

, Authors: ARTURO LLAMOSÍ FORNÉS, Marcin A. Olejnik, Oksana Danylyuk, Michał Rode, Agnieszka Szumna
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-c58f7-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Superchaotropic stabilisation of monomeric protein states

, Authors: Tin Yan Wong, Lichun Zhang, Thomas Chun Yip Wong, Chun Ngo Yau, Adrian Jun Chu, Tsz Fung Tsang, Joshua Jing Xi Li, Xiao Yang, Hei Ming Lai
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-j3d2d
 
Category: Organic Chemistry
,
Working Paper
, Title:

Functionalization of λ5-Phosphinines via Metalation Strategies – A New Route towards Fluorescent 3D-Aromatics

, Authors: Flavie Rambaud, Bertrand Takam-Fotie, Robert Naumann, Katja Heinze, Dorian Didier
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-r1h8f
 
Category: Nanoscience
,
Working Paper
, Title:

Quantifying RNA Degradation with Single-Molecule Nanopore Sensing

, Authors: Max Earle, Mohammed Alawami, Ulrich Keyser, Casey Platnich
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-th9vf-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Heating of CeO₂ surfaces under microwave irradiation using non-equilibrium molecular dynamics

, Authors: Sahar Koritisani, Gunjana Yadav, Abhishek Khetan
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-g848d-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Determination of Absolute Injection Volume in Capillary Electrophoresis by the “Capillary-Volume–Plateau Calibration (CVPC)” Method

, Authors: Quan Duc Le, Ngoc Minh Le, Sergey Krylov
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-915gq
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Modular Vinyl-Phosphonamidates for Cysteine Directed Protein Targeting

, Authors: Christian Stieger, Charlotte Völkel, Mathias Bertelsen, Michael Lisurek, Leander Crocker, Yun Jae Lim, Christiane Groneberg, Mathias Christmann, Han Sun, Christian Hackenberger
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-rr0r6
 
Category: Organic Chemistry
,
Working Paper
, Title:

Late-Stage Sequential Functionalization of Arenes and Drug Molecules: A Facile Access to Biaryls and Azahelicenes

, Authors: Deyun Qian, Lun Li, Jingjie Zhou, He Ma, Xin Zhou, Hangyuan Zhang
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-czk5z
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The role of transmembrane proton transport rate in mild mitochondrial uncoupling produced by arylamide substituted fatty acids.

, Authors: Ethan Pacchini, Daniel McNaughton, Philip Gale, Aaron Pye, Katie Wilson, Tristan Rawling
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-7lt30
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Can reasoning power significantly improve the knowledge of large language models for chemistry? --Based on conversations with Deepseek and ChatGPT

, Authors: Dong-xu Cui, Shi-yu Long
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-85wpr
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Engineering an Artificial Myxopyronin Derivative with Enhanced Metabolic Stability via Mutasynthesis

, Authors: Alexander Felix Kiefer, Alexander Voltz, Domen Scherzer, Roman Reberšek, Andreas Kany, Gareth Prosser, Markus Neuber, Norbert Reiling, Anna Hirsch, Rolf Müller
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-q4h0n
 
Category: Catalysis
,
Working Paper
, Title:

Directed Evolution of Class I Aldolases for Cooperative Photobiocatalytic Enantioselective Radical α-Alkylation of Aldehydes

, Authors: Yang Yang, Quanquan Wang, Zhiyu Bo, Michael Bratslavsky
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-h1n84
 
Category: Organic Chemistry
,
Working Paper
, Title:

Heuristic Data-Driven Evolution of Synergistic Cobalt (IV)-Enamine Catalysis

, Authors: Liang Cheng, Zhenzhi Tan, Zongbin Jia, Qifeng Lin, Qi Yang, Sanzhong Luo
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-mbf2d
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Discovery and In Silico Evaluation of Novel Triazole–Naphthalene Derivatives Targeting Phosphorylated Tau for Alzheimer’s Disease: Molecular Docking and ADMET Profiling.

, Authors: Poulami Saha, Elamathi Natarajan
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-dc4z0
 
Category: Physical Chemistry
,
Working Paper
, Title:

Photon upconversion of a rigid anthracene dyad doubly-linked with a core structure of Tröger’s base unit

, Authors: Ryoichi Miyachi, Yasunori Matsui, Takuya Ogaki, Hiroshi Ikeda
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-phg9n
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Elucidating Interfacial Charge-Transfer Dynamics of Ti3C2Tx Electrodes via Advanced Distribution of Relaxation Times (DRT) Analysis

, Authors: Arya Kannathvalappil, Kaifee Sayeed, Baptiste Py, Sabiar Rahaman, Francesco Ciucci, Kavita Pandey
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-jc5zr
 
Category: Organic Chemistry
,
Working Paper
, Title:

Efficient nucleic acid delivery in mammalian and plant cells using precisely engineered cationic perylenes

, Authors: Daisuke Shimizu, Erika Kato, Miu Fukatsu, Luca Hagemeyer, Dominik Zetschok, Atsushi Usami, Hayato Yamada, Seigo Kimura, Hiroshi Abe, Ayato Sato, Noriyoshi Yagi, Masayoshi Nakamura, Kazuma Amaike, Kenichiro Itami
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-d7zzq
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Non-Target Screening of Fluorinated Ionic Liquids and PFAS in European Wastewaters Using Supercritical Fluid Chromatography

, Authors: Selina Tisler, Jonathan Zweigle, Maria Kregler Gotil, Saskia Finckh, Werner Brack, Eva-Maria Braxmaier, Corina Meyer, Juliane Hollender, Tina Kosjek, Emma L. Schymanski, Pontus Larsson, Anna Kärrman, Erica Selin, Dalia Elabbadi, Harry Elliss, Barbara Kasprzyk-Hordern, Tim Boogaerts, Adrian Covaci, Herbert Oberacher, Harold Flores Quintana, Foon Yin Lai, Lutz Ahrens, Azziz Assoumani, Frederic Been, Jan H. Christensen
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-b1mpc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Assessment of the time correlation function-based approach for absorption spectrum calculations using time-dependent density functional theory and molecular dynamics simulations

, Authors: Shion Sendo, Kazuhiro J. Fujimoto, Tomoya Miyashita, Shinji Saito, Takeshi Yanai
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-xg37t
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

HighMPNN: A Graph Neural Network Approach for Structure-Constrained Cyclic Peptide Sequence Design

, Authors: Wen Xu, Chengyun Zhang, Tianfeng Shang, Qingyi Mao, Jingjing Guo, Hongliang Duan
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-3pfd0-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Photochemical Spin-State Switching using Visible Light

, Authors: Joel Schlecht, Clara Douglas, Thomas Lohmiller, Oliver Dumele
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-6gdlj
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Molecular Docking, Machine Learning-Guided Design, Synthesis, and Biological Evaluation of Novel Multitarget HDAC/ROCK Inhibitors

, Authors: Milan Beljkas, Selma Zukic, Katarina Mirjacic Martinovic, Ana Djuric, Ana Vuletic, Corinne Jallet, Julia Hölzel, Elias Böttger, Mihajlo Gajić, Juan F. Santibanez, Holger Stark, Aleksandra Živković, Tatjana Srdic-Rajic, Paola B Arimondo, Uko Maran, Katarina Nikolic, Milos Petkovic, Slavica Oljacic
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-xhmlv
 
Category: Organic Chemistry
,
Working Paper
, Title:

Grafted Coiled-coil Peptides as Multivalent Scaffolds for Protein Recognition

, Authors: Amanda Acevedo-Jake, Bram Mylemans, Danielle Kay, Peiyu Zhang, Boguslawa Korona, Guto Rhys, Aneika Leney, Danny Huang, Thomas Edwards, Laura Itzhaki, Derek Woolfson, Wilson Andrew
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-46wkb-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A middle-down NMR protocol for therapeutic mAb glycan profiling

, Authors: Jiayi Li, Grace Zhang, Kang Chen
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-stfhh-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Thermodynamics analysis of a Reaction-Diffusion matrix multiplication computing unit under the Linear Non-Equilibrium Regime

, Authors: Giuseppe Stefano Basile, Stefan Angerbauer, Giuseppe Grasso, Werner Haselmayr, Nunzio Tuccitto
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-zh0gt
 
Category: Materials Chemistry
,
Working Paper
, Title:

Noble Metal-based High Entropy Alloy Nanoparticles Prepared by Pulsed Electrodeposition: An Approach for Medium Throughput Studies

, Authors: Divyansh Gautam, Gustav K.H. Wiberg, Jonathan Quinson, Di Wang, Christian Clausen, Rasmus Rohde, Rebecca Klemmt, Jan Rossmeisl, Espen Drath Bøjesen, Matthias Arenz
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-7whr2
 
Category: Physical Chemistry
,
Working Paper
, Title:

PFOA Induces Fission of Phase-Separated Phospholipid Vesicles

, Authors: Seungsu Han, Emad Pirhadi, Xin Yong, Sangwoo Shin
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-l0v56-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Structure-Function Relationships in Sequence-Controlled Copolymers for Rare Earth Element Chelation

, Authors: Matthew Bogen, William Swofford, Supraja Chittari, Abigail Knight
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-5282f-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Hollow alumina spheres: fabrication, characterization, and their potential for operando magnetic resonance

, Authors: Elizaveta S. Kononenko, Ivan V. Skovpin, Dudari B. Burueva, Vladimir N. Rogozhnikov, Kristina I. Shefer, Alexei N. Salanov, Igor V. Koptyug
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-jwfd9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

PharmacoForge: Pharmacophore Generation with Diffusion Models

, Authors: Emma Flynn, Riya Shah, Ian Dunn, Rishal Aggarwal, David Koes
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-dz765
 
Category: Catalysis
,
Working Paper
, Title:

Bis(Cyclooctadiene)Nickel(0)-Catalyzed Exhaustive C(sp2) and C(sp3)-X Hydrodehalogenation of Pyridines and Arenes Employing Ammonia Borane and Potassium Tert-Butoxide

, Authors: Himani Ahuja, Rebeca Arevalo
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-5l6hh
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Catalytic Ammonia Synthesis via Protonation-Induced Cleavage of a Dinitrogen-Bridged Dimolybdenum Complex with a 𝜋8 Mo2(μ-N2) Core

, Authors: Souvik Mandal, Santanu Malakar, Rachel Allen, Alexei Tyryshkin, Thomas Emge, Faraj Hasanayn, Alan Goldman
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-40qzq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

CARBOT: A Mathematically Verified Rule-Based Molecule Generator for π-Conjugated and Aromatic Hydrocarbons

, Authors: Kensuke Suga, Hayato Takahashi, Kei Terayama, Masato Sumita, Shohei Saito
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-ldqfv
 
Category: Analytical Chemistry
,
Working Paper
, Title:

JOSR-Net: A jointly optimized sampling and reconstruction deep learning network for accelerated NMR spectroscopy

, Authors: Wenhan Chen, Yao Luo, Qinglin Zheng, Zhong Chen, Yanqin Lin
Version undefined posted 22 May 2025
Posted
May 22, 2025
10.26434/chemrxiv-2025-j2vvq
 
Category: Catalysis
,
Working Paper
, Title:

Structure and chemistry of flat and stepped Rh surfaces under ambient NO dissociation

, Authors: Fernando Garcia-Martinez, Hanna Sjö, Khadiza Ali, Lisa Rämisch, Harald Wallander, Lindsay Merte, Zoltan Hegedüs, johan Zetterberg, Edvin Lundgren, Frederik Schiller, Johan Gustafson, J. Enrique Ortega
Version undefined posted 23 May 2025
Posted
May 23, 2025
10.26434/chemrxiv-2025-9jjjf
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

CO Reduction to Ethylene and Cyclopropane via a Trappable Ruthenium Methylidene

, Authors: Allison Smith, Stephen Tereniak, Haley Cox, Marsha Massey, Cynthia Schauer, Alexander Miller
Version undefined posted 23 May 2025
Posted
May 23, 2025
10.26434/chemrxiv-2025-s7bvb
 
Category: Organic Chemistry
,
Working Paper
, Title:

Azaanthraquinone PCET Catalysis Enables Chemoselective Decarboxylative Functionalization of Diverse Carboxylic Acids

, Authors: Takeshi Inoue, Daiki Tomiya, Yasuhiro Kobori, Masahiro Higashi, Kaito Uesaka, Akira Yamakata, Shigehiro Kawashima, Kenzo Yamatsugu, Harunobu Mitsunuma, Motomu Kanai
Version undefined posted 23 May 2025
Posted
May 23, 2025
10.26434/chemrxiv-2025-k80kg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Asymmetric Linear-Selective Reductive Allylic Addition of Imines

, Authors: Yifeng Chen, Xianqing Wu, Chenhuan Zhang, Kejie Xu, Tingting Xia, Jingping Qu
Version undefined posted 23 May 2025
Posted
May 23, 2025
10.26434/chemrxiv-2025-njll9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Tapping the implications from the functional responses of CAM-B3LYP, LC-(\omega\)-HPBE, (\omega\)-B97XD in the redistribution of the electronic cloud of the available normal modes belonging to anthracene , tetracene, phenanthrene, and pyrene

, Authors: Sourav Dutta
Version undefined posted 23 May 2025
Posted
May 23, 2025
10.26434/chemrxiv-2025-vj3gz
 
Category: Chemical Education
,
Working Paper
, Title:

Bridging Theory and Experiment: A Teaching Project on L-Proline-Catalyzed Asymmetric Mannich Reactions

, Authors: Wentao Chen, You Wu, Xin Yao, Yushan Lin, Jianfeng Zheng, Peifeng Su
Version undefined posted 23 May 2025
Posted
May 23, 2025
10.26434/chemrxiv-2025-vmg1t
 
Category: Physical Chemistry
,
Working Paper
, Title:

Probing the 11B quadrupolar and chemical shielding tensors in a pair of organoboron enantiomers

, Authors: Shiva Agarwal, Zhongrui Li, Jason Kitchen, Sungsool Wi, John Miller
Version undefined posted 23 May 2025
Posted
May 23, 2025
10.26434/chemrxiv-2025-pzq68
 
Category: Catalysis
,
Working Paper
, Title:

Net δ-C−H Alkylation of Allyl Alcohols by Ni-Catalyzed Allylic Substitution of Azo-Ene Adducts

, Authors: Moe Kawajiri, Yusuke Kuroda, Kiyosei Takasu
Version undefined posted 23 May 2025
Posted
May 23, 2025
10.26434/chemrxiv-2025-lkpq9
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Micro-electrode based MoS2-Aptamer Functionalised Electrochemical Sensor for Trace Cadmium(II) Detection in Water

, Authors: Swati Mohanty Mohanty, Tarun Narayan, Gajendranath Chowdary, Alan O’Riordan, Shiv Govind Singh
Version undefined posted 23 May 2025
Posted
May 23, 2025
10.26434/chemrxiv-2025-9g322
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Bioactivity prediction with chemical language models trained on labeled molecules

, Authors: Laura Isigkeit, Tim Hörmann, Vittorio Lembo, Johanna Ehrler, Ewgenij Proschak, Francesca Grisoni, Daniel Merk
Version undefined posted 23 May 2025
Posted
May 23, 2025
10.26434/chemrxiv-2025-lwnjs
 
Category: Nanoscience
,
Working Paper
, Title:

Bidentate Acyclic Diamino Carbene-Stabilized Gold Nanoparticles from Symmetric and Asymmetric Gold(I) Complexes: Synthesis, Characterization, and Catalytic Activity

, Authors: Sophie R. Thomas, Tristan T. Y. Tan, Guilherme M. D. M. Rubio, Jia Min Chin, Michael R. Reithofer
Version undefined posted 23 May 2025
Posted
May 23, 2025
10.26434/chemrxiv-2025-p23nb
 
Category: Energy
,
Working Paper
, Title:

Electrode flexibility enhances electrolyte dynamics during supercapacitor charging

, Authors: Zacharie Waysenson, Arthur France-Lanord, Alessandra Serva, Patrice Simon, Mathieu Salanne, A. Marco Saitta
Version undefined posted 23 May 2025
Posted
May 23, 2025
10.26434/chemrxiv-2025-ddm5p
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Exploring Tradeoffs in Syngas Production with Solid-Oxide Electrolysis via Multi-Objective Optimization

, Authors: Gbenga Jerome, Victor Selmert, Nicolas Kruse, Leandros Paschalidis, Remzi Can Samsun, Rüdiger-A. Eichel
Version undefined posted 23 May 2025
Posted
May 23, 2025
10.26434/chemrxiv-2025-580d7
 
Category: Catalysis
,
Working Paper
, Title:

Screening of Electrocatalysts at the Level of Kinetic Barriers under Realistic Potential and Solvation: eNRR as a Case Study

, Authors: Chengkai Jin, Xunhua Zhao
Version undefined posted 23 May 2025
Posted
May 23, 2025
10.26434/chemrxiv-2025-xfrv6
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photoactivatable and Photolabile Pharmacophores: Lessons Learned from Capsaicin

, Authors: Nils Imse, Lucia Rojas, Cristina Gil Herrero, Sebastian Thallmair, Jeong Seop Rhee, Nadja Simeth
Version undefined posted 23 May 2025
Posted
May 23, 2025
10.26434/chemrxiv-2025-cqpj8
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Potentially Prebiotic Synthesis of a 3′-Amino-3′-deoxyribonucleoside

, Authors: Scott Sammons, Constantin Giurgiu, Jack Szostak, Derek O'Flaherty
Version undefined posted 23 May 2025
Posted
May 23, 2025
10.26434/chemrxiv-2025-pdzz3
 
Category: Catalysis
,
Working Paper
, Title:

Selective lignin conversion via flow photocatalysis for vanillin and bioplasticizers production

, Authors: Xavier Marset, Salvador Montilla-Verdú, Francisco J. Pastor, Elio Rico, Jaume Gomez-Caturla, Mario Miranda Pinzon, Carlos Lazaro-Hdez, Stefania Bertella, Rafael Balart, Ulrich Aschauer, Néstor Guijarro
Version undefined posted 23 May 2025
Posted
May 23, 2025
10.26434/chemrxiv-2025-pwppb-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Carolina Méndez-Gálvez, Fredrik Barnå, Boris Olsthoorn, David Estébanez Rosich, Paul Gates, Lukasz Pilarski
Version undefined posted 23 May 2025
Posted
May 23, 2025
10.26434/chemrxiv-2024-5h2nd-v5
 
Category: Materials Science
,
Working Paper
, Title:

DNA order/disorder regulates phase separation and dynamics of peptide/DNA condensates

, Authors: Itai Katzir, Yanbing Wen, Vadim Skoi, Roy Beck, Hao Dong, Ayala Lampel
Version undefined posted 23 May 2025
Posted
May 23, 2025
10.26434/chemrxiv-2025-rjndg-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Structural Diversification of 14-Membered Macrolides by Chemoenzymatic Synthesis

, Authors: Brian J Curtis, Hannah A Boesger, Jennifer J Schmidt, Maria L Adrover-Castellano, Areeba N Momin, Carolyn A Glasser, David H. Sherman
Version undefined posted 23 May 2025
Posted
May 23, 2025
10.26434/chemrxiv-2025-8jfd8-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Wavelength dependent photochemistry of an iron dinitrogen hydride complex via multiple spectroscopies - Competing ejection of axial ligands

, Authors: Weibing Dong, Hongxin Wang, Saeed Kamali, David R. Tyler, Yisong Guo, Lifen Yan, Chantal G. Balesdent, Justin L. Crossland, David A. Case, Yoshitaka Yoda, Jiyong Zhao, Stephen P. Cramer
Version undefined posted 23 May 2025
Posted
May 23, 2025
10.26434/chemrxiv-2025-jxk05
 
Category: Physical Chemistry
,
Working Paper
, Title:

Quantitative Investigation of Lithium Metal Plating via Operando 7Li NMR Spectroscopy of a Unique Three Electrode Lithium-Ion Battery

, Authors: Zoya Sadighi, Kevin Sanders, Emma Magee, Aiman Quadiri, Jing Gao, Insun Yoon, Brian Koch, Gillian Goward
Version undefined posted 23 May 2025
Posted
May 23, 2025
10.26434/chemrxiv-2025-1jxxk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Modular Synthetic Platform for Elaboration of Fragments in Three Dimensions for Fragment-Based Drug Discovery

, Authors: Andres Gomez-Angel, Hanna Klein, Stephen Yao, James Donald, James Firth, Rebecca Appiani, Cameron Palmer, Joshua Lincoln, Simon Lucas, Lucia Fusani, Ian Storer, Peter O'Brien
Version undefined posted 23 May 2025
Posted
May 23, 2025
10.26434/chemrxiv-2025-zzkmq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Expanding Molecular Design with Graph Variational Autoencoders: A Comparative Study of Pair-Encoding and Character Tokenization

, Authors: Trieu Nguyen, Aleksandra Karolak
Version undefined posted 23 May 2025
Posted
May 23, 2025
10.26434/chemrxiv-2025-j1p93
 
Category: Physical Chemistry
,
Review
, Title:

Adsorption of Forever Chemical Pollutants: The Physical Chemistry of PFAS near Surfaces

, Authors: Nada Ben Amor, Daniela Bauer, Benjamin Braconnier, Benoit Coasne
Version undefined posted 23 May 2025
Posted
May 23, 2025
10.26434/chemrxiv-2025-2b791
 
Category: Materials Chemistry
,
Working Paper
, Title:

Fast and efficient room-temperature phosphorescence from metal-free organic molecular liquids

, Authors: Yosuke Tani, Yuya Oshima, Rika Okada, Jun Fujimura, Yuji Miyazaki, Motohiro Nakano, Osamu Urakawa, Tadashi Inoue, Takuji Ogawa
Version undefined posted 23 May 2025
Posted
May 23, 2025
10.26434/chemrxiv-2025-ghnqg
 
Category: Physical Chemistry
,
Working Paper
, Title:

Refining Structural Analysis of Proteins: Automated Methods to Measure Transition Dipole Strength of Single Residues

, Authors: Dalton Boutwell, Amanda Cao, Allison Walker, Lauren Buchanan
Version undefined posted 23 May 2025
Posted
May 23, 2025
10.26434/chemrxiv-2025-sn6bx-v2
 
Category: Catalysis
,
Working Paper
, Title:

Photocatalytic Activity of Ionic Carbon Nitrides is Governed by Cation-Modulated Dark Exciton Dynamics

, Authors: Konar Arindam, Johannes Liessem, Changbin Im, Mohamed M. Elnagar, Dariusz Mitoraj, Pratibha Saini, Igor Krivtsov, Sarah Jasmin Finkelmeyer, Martin Presselt, Timo Jacob, Radim Beranek, Benjamin Dietzek-Ivanšić
Version undefined posted 23 May 2025
Posted
May 23, 2025
10.26434/chemrxiv-2025-06w6m-v2
 
Category: Energy
,
Working Paper
, Title:

Three Birds with One Stone: Design of Hydrophobic Bromine Capture Agents and Their Integration into Porous Carbon as an Optimal Solution for Flowless Zn-Br2 Batteries

, Authors: Elad Ballas, Nicole Leifer, Amit Ohayon, Keren Barchichat, Gil Goobes, Mikhael D Levi, Netanel Shpigel, Malachi Noked, Doron Aurbach
Version undefined posted 25 May 2025
Posted
May 25, 2025
10.26434/chemrxiv-2025-kg1np-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electroreductive Iron Catalysis Enabled by a Redox Mediator: Alkyne Semi-Hydrogenation as a Model System

, Authors: Zi Xuan, Ethan Gerhardt, Bryan Parnitzke, Joseph Derosa
Version undefined posted 26 May 2025
Posted
May 26, 2025
10.26434/chemrxiv-2025-9qcf9
 
Category: Materials Science
,
Working Paper
, Title:

Positive thinking: counter-cations effects in colloidal syntheses of gold nanoparticles

, Authors: Kristian Andersen, Márton Varga, Aleksandra Smolska, Jonas Jensen, Rodrigo Moreno, Andy Anker, Jonathan Quinson
Version undefined posted 26 May 2025
Posted
May 26, 2025
10.26434/chemrxiv-2025-l7z1z
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

In situ observation of water evaporation in gas diffusion layers of polymer electrolyte fuel cells

, Authors: Wataru Yoshimune, Akihiko Kato, Tetsuichiro Hayakawa, Satoshi Yamaguchi, Satoru Kato
Version undefined posted 26 May 2025
Posted
May 26, 2025
10.26434/chemrxiv-2025-2p28g
 
Category: Organic Chemistry
,
Working Paper
, Title:

Annulation of Allylsilanes and Bicyclo[1.1.0]butanes with Lewis Acids

, Authors: Yuming Pan, Sai Hu, Xiao Zhang, Dongshun Ni, Li Deng
Version undefined posted 26 May 2025
Posted
May 26, 2025
10.26434/chemrxiv-2025-vnx8d
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

On the Performance of DFT/MRCI for Singlet–Triplet Gaps and Emission Energies of Thermally Activated Delayed Fluorescence Molecules

, Authors: Mike Pauls, Thomas Froitzheim, Alexei Torgashov, Jan-Michael Mewes, Stefan Grimme, Christoph Bannwarth
Version undefined posted 26 May 2025
Posted
May 26, 2025
10.26434/chemrxiv-2025-8910n
 
Category: Organic Chemistry
,
Working Paper
, Title:

Blue fluorescent siloxytecans exhibit potent anti-cancer activity and enable direct real time quantification of intracellular uptake

, Authors: Isabella Lo, Sanika Vaidya, Ashley Mo, Alyssa Yee-Xin Chia, Katelyn Li, Jessica Parvin, Sripathy Sadagopan, Zane D'souza, Olivia Kwok, Jenny Zhang, Isa Baratoff, Shreya Somani, Lekhya Menta, Yining Xie, Thomas Sanchez, Terry Wang, Rebecca Chen, Akira Yamamoto, Joseph Pazzi, Edward Njoo
Version undefined posted 26 May 2025
Posted
May 26, 2025
10.26434/chemrxiv-2025-jj5mn
 
Category: Catalysis
,
Working Paper
, Title:

Exploiting Random Polymers as Functional-Group-Selective Catalysts with Structural Adaptability

, Authors: Yusei Fujii, Kiyosei Takasu, Yusuke Kuroda
Version undefined posted 26 May 2025
Posted
May 26, 2025
10.26434/chemrxiv-2025-rf93g
 
Category: Physical Chemistry
,
Working Paper
, Title:

The surface chemistry of Au(111) and Au(100) electrodes under oxygen reduction and evolution potentials

, Authors: Kayvan Moradi, Marko Melander
Version undefined posted 26 May 2025
Posted
May 26, 2025
10.26434/chemrxiv-2025-13r9v
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Leveraging open cheminformatics tools for non-targeted metabolomics analysis of C. elegans: a workflow comparison and application to strains related to xenobiotic metabolism and neurodegeneration

, Authors: Gianfranco Frigerio, Yunjia Lai, Emma L. Schymanski, Gary W. Miller
Version undefined posted 26 May 2025
Posted
May 26, 2025
10.26434/chemrxiv-2025-gdhkd
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photochromic Diarylethenes with Curved Aromatic Corannulene Unit

, Authors: Ryuta Imai, Shohei Katao, Fumio Asanoma, Mihoko Yamada, TSUYOSHI KAWAI
Version undefined posted 26 May 2025
Posted
May 26, 2025
10.26434/chemrxiv-2025-g7n7w
 
Category: Materials Chemistry
,
Working Paper
, Title:

Systematic synthesis of large porous organic cages driven by steric hindrance

, Authors: Yuanhan Liu, siyuan Yang, Jinjin Zhang, Junkai Sun, Yaoyi Su, Jiarui Hu, xiaoyan Wang, Ming Liu
Version undefined posted 26 May 2025
Posted
May 26, 2025
10.26434/chemrxiv-2025-khmhc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Detecting polymorphism in molecular crystals from single-molecule properties

, Authors: Itamar Wallwater, Yonatan Dubi, Ari Pakman, Anat Milo
Version undefined posted 26 May 2025
Posted
May 26, 2025
10.26434/chemrxiv-2025-n71h3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

CatBot - A high-throughput catalyst synthesis and testing system with roll to roll transfer

, Authors: Paolo Vincenzo Freiesleben de Blasio, Rune Kruger, Nis Fisker-Bødker, Jin Hyun Chang, Christodoulos Chatzichristodoulou
Version undefined posted 26 May 2025
Posted
May 26, 2025
10.26434/chemrxiv-2025-dzbj5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Carbonylative Ring Expansion of Cyclic Carboxylic Acids through Spin-Center Shift

, Authors: Hiroki Shimono, Mayu Kusakabe, Kazunori Nagao, Hirohisa Ohmiya
Version undefined posted 26 May 2025
Posted
May 26, 2025
10.26434/chemrxiv-2025-0856k
 
Category: Catalysis
,
Working Paper
, Title:

Counterintuitive Photochemistry of an Isolated Acridinyl Radical: ConPET via Preassembly, Solvated Electrons, or a Long-Lived Excited State?

, Authors: Samuel Horsewill, Katherine Sharrock, Péter Fehér, Jack Woolley, Imre Pápai, Daniel Scott
Version undefined posted 26 May 2025
Posted
May 26, 2025
10.26434/chemrxiv-2025-jk4bp-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Computational Study on Data Integration in Chiral Catalyst De-sign: Case Study Using Michael Addition Reactions

, Authors: Shigeru Yamaguchi
Version undefined posted 26 May 2025
Posted
May 26, 2025
10.26434/chemrxiv-2025-qg5z5
 
Category: Materials Science
,
Working Paper
, Title:

Data-Driven Phase Analysis of Immiscible Polymer Blends via Multi-parameter AFM Imaging

, Authors: Taiko Ohshida, Toru Wada, Toshiaki Taniike
Version undefined posted 26 May 2025
Posted
May 26, 2025
10.26434/chemrxiv-2025-spdl7
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Dynamic Reconfiguration of Pt(II) Supramolecular Assemblies via Ligand Exchange

, Authors: Alessandro Aliprandi, Elisa Pelorosso, Mirco Scaccaglia, Dario Alessi, Claudia Graiff
Version undefined posted 26 May 2025
Posted
May 26, 2025
10.26434/chemrxiv-2025-zhhdv
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Barcode-free hit discovery from massive libraries enabled by automated small molecule structure annotation

, Authors: Edith van der Nol, Nils Alexander Haupt, Qing Qing Gao, Benthe A.M. Smit, Martin Andre Hoffmann, Martin Engler-Lukajewski, Marcus Ludwig, Sean McKenna, J. Miguel Mata, Olivier Bequignon, Gerard van Westen, Tiemen J. Wendel, Sylvie M. Noordermeer, Sebastian Boecker, Sebastian Pomplun
Version undefined posted 26 May 2025
Posted
May 26, 2025
10.26434/chemrxiv-2025-s3v2z
 
Category: Organic Chemistry
,
Working Paper
, Title:

Versatile Palladium-catalysed C-H Arylation of Fluoroarenes with 2-Chloropyridine Derivatives: An Experimental and Mechanistic Study

, Authors: Federico Belnome, Péter Fehér, András Stirling, Csongor Németh, Tamás Hergert, György Keserű, Péter Ábrányi-Balogh
Version undefined posted 26 May 2025
Posted
May 26, 2025
10.26434/chemrxiv-2025-pxxbp
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Surface-mounted metal-organic framework for the adsorption and sensing of monoaromatic pollutants in water

, Authors: Per Reichert, Jaskaran Singh Malhotra, Deepthy Krishnan, Sinem Evli, Srihari Yamunan, Clara Davila Duarte, Mariusz Kubus, Jonas Sundberg
Version undefined posted 26 May 2025
Posted
May 26, 2025
10.26434/chemrxiv-2025-93k50
 
Category: Physical Chemistry
,
Working Paper
, Title:

An NMR insight into the solvatochromic behaviour of Brooker’s merocyanine dyes

, Authors: Michal Afri, Hugo Gottlieb, Abed Saady
Version undefined posted 26 May 2025
Posted
May 26, 2025
10.26434/chemrxiv-2025-qdj7z-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

DENSE SENSE : A novel approach utilizing an electron density augmented machine learning paradigm to understand a complex odour landscape

, Authors: Pinaki Saha, Mrityunjay Sharma, Sarabeshwar Balaji, Aryan Amit Barsainyan, Ritesh Kumar, Volker Steuber, Michael Schmuker
Version undefined posted 26 May 2025
Posted
May 26, 2025
10.26434/chemrxiv-2025-68d6w-v3
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Biocompatibility of Nanomaterials in Medical Applications

, Authors: Marvellous Eyube, Courage Enuesueke, Marvellous Alimikhena
Version undefined posted 26 May 2025
Posted
May 26, 2025
10.26434/chemrxiv-2024-tzvqf-v2
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Optimized green extraction of multifunctional aliphatic and aromatic compounds from suberin-rich agro-industrial potato peel waste

, Authors: Pedro Florido-Moreno, José Jesús Benítez, Jorge Rencoret, Susana Guzmán-Puyol, José Alejandro Heredia-Guerrero, José Carlos del Río
Version undefined posted 26 May 2025
Posted
May 26, 2025
10.26434/chemrxiv-2025-dgfwd
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Similarity-based profiling of hydrazone-containing scaffolds active against leishmania amastigotes

, Authors: Jheynne Laina Alves de Lima, Samara Beatriz de Abreu Pinto, Rita Yanka Pereira da Silva, Lamark Carlos I, Alessandro Kappel Jordão, Euzébio Guimarães Barbosa
Version undefined posted 26 May 2025
Posted
May 26, 2025
10.26434/chemrxiv-2024-zxm1t-v3
 
Category: Energy
,
Working Paper
, Title:

A New Three-Dimensional Microstructure-Resolved Model to Assess Mechanical Stress in Solid State Battery Electrodes

, Authors: Siwar Ben Hadj Ali, Mohammed Alabdali, Virginie Viallet, Vincent Seznec, Alejandro A. Franco
Version undefined posted 26 May 2025
Posted
May 26, 2025
10.26434/chemrxiv-2025-84s4f
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Engineering Pleuromutilin Epimers to Engage an Unexploited Ribosomal Binding Pocket

, Authors: Logan Breiner, Micah Hoernig, Benjamin Killam, Marion LoPresti, Abdallah Abdelsattar, Ahmed Abouelkhair, Anthony Briganti, Roman Slowinski, Nancy Vogelaar, Iza Kopec, Mohamed Seleem, Yury Polikanov, Anne Brown, Andrew Lowell
Version undefined posted 26 May 2025
Posted
May 26, 2025
10.26434/chemrxiv-2025-42sv4
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Development of a Non-Invasive Chitosan-Based Insulin Cream (W/O/W Emulsion) for Preventing Diabetic Kidney Disease

, Authors: Hurriyet Polat, Mehmet Polat, Kyle M. Koss, Beste Balci-Polat, Onur K. Polat
Version undefined posted 26 May 2025
Posted
May 26, 2025
10.26434/chemrxiv-2025-pn616
 
Category: Materials Chemistry
,
Working Paper
, Title:

Accessing Multiple Phases via Thermodynamic or Kinetic Pathways: The Impact of Bivalent Ferrocene-Spacers on 2D Hybrid Perovskite Formation

, Authors: Melina Dahlke, Yaşar Krysiak, Marvin Treger, Carolin König, Sebastian Polarz
Version undefined posted 26 May 2025
Posted
May 26, 2025
10.26434/chemrxiv-2025-7x05q
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification, occurrence and prevention of aspartimide-related byproducts in chemical protein synthesis

, Authors: El hadji Cisse, Vincent Aucagne
Version undefined posted 26 May 2025
Posted
May 26, 2025
10.26434/chemrxiv-2024-df1wk-v2
 
Category: Energy
,
Working Paper
, Title:

Synergistic Stabilization of Potassium Metal Anodes by Surface Imperfections Elimination and Robust Solid-Electrolyte Interphase

, Authors: Pan He, Yupei Han, Yundong Zhou, Ruhan He, Rui Xu, Yunlong Zhao, Junjun Wang, Wanjun Ren, Denys Makarov, Liqiang Mai, Yang Xu
Version undefined posted 27 May 2025
Posted
May 27, 2025
10.26434/chemrxiv-2025-mpfrq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Leveraging Molecular Mechanics with the uESE Continuum Solvation Model for Efficient Solvation Free Energy Prediction: Impact of Conformation and Extensive Validation

, Authors: Andrew Paluch, Jeffrey Ethier, Vikas Varshney
Version undefined posted 27 May 2025
Posted
May 27, 2025
10.26434/chemrxiv-2025-3p5rr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Multi-level QTAIM-Enriched Graph Neural Networks for Resolving Properties of Transition Metal Complexes

, Authors: Winston Gee, Abigail Doyle, Santiago Vargas, Anastassia Alexandrova
Version undefined posted 27 May 2025
Posted
May 27, 2025
10.26434/chemrxiv-2025-mfmk0-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Bright Near-Infrared Emitting Organic Nanoparticles Based on Small-Molecule Ionic Isolation Lattices

, Authors: Junsheng Chen, Karina Juhl, Fuxue Zhang, Yanmei He, Amar H. Flood, Andreas Kjaer, Bo W. Laursen
Version undefined posted 27 May 2025
Posted
May 27, 2025
10.26434/chemrxiv-2025-lnvmt
 
Category: Physical Chemistry
,
Working Paper
, Title:

High-resolution 1H/17O NMR correlation under fast magic-angle spinning: revisiting cross-polarization for quadrupolar nuclei

, Authors: Ivan Hung, Zhehong Gan
Version undefined posted 27 May 2025
Posted
May 27, 2025
10.26434/chemrxiv-2025-q4988
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Stephanie A. Eytcheson, Igor V. Tetko
Version undefined posted 27 May 2025
Posted
May 27, 2025
10.26434/chemrxiv-2025-7k7x3-v2
 
Category: Materials Science
,
Working Paper
, Title:

Engineering Nanoparticle Surface Amphiphilicity: An Integrated Computational and Laser Desorption Ionization Study of Controlled Ligand Self-Assembly

, Authors: Jacob Kennedy, Zachary LaFaver, Marcus Dupart Jr., Kateri H. DuBay, David L. Green
Version undefined posted 27 May 2025
Posted
May 27, 2025
10.26434/chemrxiv-2025-qx7k2
 
Category: Catalysis
,
Review
, Title:

CO2 Reduction Using Chalcogen-Modified Copper Materials and Nanoclusters: Progress and Challenges

, Authors: Michael J. Trenerry, Manuraj Kallumkal, Eryck Garcia L., Gwendolyn A. Bailey
Version undefined posted 27 May 2025
Posted
May 27, 2025
10.26434/chemrxiv-2025-3mgg3
 
Category: Chemical Engineering and Industrial Chemistry
,
Review
, Title:

Computational Catalysis and Machine Learning Applications to Water Treatment Technologies

, Authors: Duo Wang, Ao Xie, Shengcun Ma, Wei Tong, Shiqiang Zou, Anubhav Jain
Version undefined posted 27 May 2025
Posted
May 27, 2025
10.26434/chemrxiv-2024-9z8sg-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Ultrafast nonradiative decay from higher-lying excited states in azulene-dimers

, Authors: Yuta Sawada, Ami Takada, Ken Onda, Kiyoshi Miyata, Yoichi Sasaki, Nobuo Kimizuka
Version undefined posted 27 May 2025
Posted
May 27, 2025
10.26434/chemrxiv-2025-49tf6
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

HSADab2025: AI-powered Modelling of Human Serum Albumin

, Authors: Lei Zheng, Xiaohui Wang, Xiao Liu, Mao Wang, John Zeng Hui Zhang, Zuo-yuan Zhang, Zhaoxi Sun
Version undefined posted 27 May 2025
Posted
May 27, 2025
10.26434/chemrxiv-2025-mx3fh-v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Facile access to molecular Zintl phases with tetra-anionic group 14 elements

, Authors: Johannes Maurer, Jens Langer, Jonathan Mai, Marcel Schmidt, Christian Färber, Lukas Klerner, Timothy Vilpas, Mathias Linden, H. Bernhard Linden, Aylin Koldemir, Joshua Wiethölter, Rainer Pöttgen, Sjoerd Harder
Version undefined posted 27 May 2025
Posted
May 27, 2025
10.26434/chemrxiv-2025-f479b
 
Category: Materials Chemistry
,
Working Paper
, Title:

Improving Oxidation Resistance of CO2-Adsorbents Modified with Dual Amino Silanes in the Presence of Air

, Authors: Raheleh Zafari
Version undefined posted 27 May 2025
Posted
May 27, 2025
10.26434/chemrxiv-2025-z753p
 
Category: Catalysis
,
Review
, Title:

Toward Data-Driven Predictive Modeling of Electrocatalyst Stability and Surface Reconstruction

, Authors: Jiayu Peng
Version undefined posted 27 May 2025
Posted
May 27, 2025
10.26434/chemrxiv-2025-12mdb-v2
 
Category: Catalysis
,
Working Paper
, Title:

The Role of the Unusual 2-Tyr-1-carboxylate Non-heme Iron Motif in the Mechanism of N,N-Dimethylformamidase

, Authors: David W. Kastner, Clorice R. Reinhardt, Husain Adamji, Terence S. Oscar-Okpala, Ilia Kevlishvili, Yuriy Román-Leshkov, Heather J. Kulik
Version undefined posted 27 May 2025
Posted
May 27, 2025
10.26434/chemrxiv-2025-5t168-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Electronegativity Reshaped by Atomic Morphodynamics: A Bonding-Environment-Adaptive Scaling Framework

, Authors: weicheng zeng
Version undefined posted 27 May 2025
Posted
May 27, 2025
10.26434/chemrxiv-2023-kn9w8-v2
 
Category: Materials Science
,
Working Paper
, Title:

Text-mined dataset of solid-state syntheses with impurity phases using Large Language Model

, Authors: Sanghoon Lee, Kevin Cruse, Viktoriia Baibakova, Gerbrand Ceder, Anubhav Jain
Version undefined posted 27 May 2025
Posted
May 27, 2025
10.26434/chemrxiv-2025-jt69l
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Copper-Catalyzed Azide–Alkyne Cycloaddition on Live M13 Bacteriophage for Expanding the Molecular Diversity of Phage-Displayed Peptide Libraries

, Authors: Olabode Dawodu, Cody White, Caitlin Specht, Alejandro Tapia, Jeffery Tharp
Version undefined posted 27 May 2025
Posted
May 27, 2025
10.26434/chemrxiv-2025-8dq4f
 
Category: Materials Chemistry
,
Working Paper
, Title:

Investigating the role of compression rates in pressure induced polymerization of crystalline acrylamide using ab initio molecular dynamics

, Authors: Rashid Rafeek V. Valappil, Sayan Maity, Ashwini Anshu, Lavanya M. Ramaniah, Varadharajan Srinivasan
Version undefined posted 27 May 2025
Posted
May 27, 2025
10.26434/chemrxiv-2022-kckfp-v4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Electric double layer structures at the water and electrode interfaces of a fluorous solvent studied using molecular dynamics simulation

, Authors: Kosuke Ishii, Sakurako Baba, Kazuma Yamaguchi, Kazuya Kobayashi, Yuko Yokoyama, Tetsuo Sakka, Naoya Nishi
Version undefined posted 27 May 2025
Posted
May 27, 2025
10.26434/chemrxiv-2025-rcssf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Intermolecular Interactions of Nitrogen-Substituted Chalcogen Heterocycles: From Electron Density to Binding Energy Landscapes

, Authors: Haimyapriya Buragohain, Ramesh C. Deka, Kaushik Talukdar
Version undefined posted 27 May 2025
Posted
May 27, 2025
10.26434/chemrxiv-2025-f91md
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Differentiation and identification of commensal and pathogenic oral bacteria at strain level using ATR-FTIR spectroscopy

, Authors: Katharina Anna Frings, Rumjhum Mukherjee, Vivien Schulze, Nils Heine, Nicolas Debener, Janina Bahnemann, Szymon Piotr Szafrański, Meike Stiesch, Katharina Doll-Nikutta, Maria Leilani Torres-Mapa, Alexander Heisterkamp
Version undefined posted 27 May 2025
Posted
May 27, 2025
10.26434/chemrxiv-2025-nnbjs
 
Category: Organic Chemistry
,
Working Paper
, Title:

Formal Cyclopropylation of Imines with Cyclopropanols: Stereocontrolled Access to Conformationally Constrained γ-Amino Alcohols

, Authors: Kento Tsukiji, Kazuya Kanemoto, Eunsang Kwon, Naohiko Yoshikai
Version undefined posted 27 May 2025
Posted
May 27, 2025
10.26434/chemrxiv-2025-fqx0l
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Time- and Temperature-Resolved Triplet Dynamics in Tungsten Iodide Clusters

, Authors: Philipp Frech, Wolfgang Leis, Florian Pachel, Michael Seitz, Marcus Scheele, Hans-Jürgen Meyer
Version undefined posted 27 May 2025
Posted
May 27, 2025
10.26434/chemrxiv-2025-h5xgr
 
Category: Polymer Science
,
Working Paper
, Title:

Thermosensitive nanostructured coacervates developed by mixing ABA- and AB-block copolymers and their unique sustained release of nano-micelles in a regulated manner

, Authors: Takumi Egashira, Hiroshi Kamizawa, Yujiro Hamada, Wataru Fushimoto, Hiroshi Y Yoshikawa, Yuji Higaki, Atsushi Takahara, Takeshi Mori, Yoshiki Katayama, Akihiro Kishimura
Version undefined posted 27 May 2025
Posted
May 27, 2025
10.26434/chemrxiv-2025-g6lll
 
Category: Materials Science
,
Working Paper
, Title:

Eco-friendly synthesis of magnetically retrievable CuFe2O4 nanoparticles using Solanum torvum berry extract for the efficient catalytic reduction of anionic and cationic dyes

, Authors: Mihir Ghosh, Alibasha Akbar, Ankur Howlader
Version undefined posted 27 May 2025
Posted
May 27, 2025
10.26434/chemrxiv-2025-1ct98
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Towards the enzymatic labelling of oligonucleotides with triantennary N-acetyl galactosamine

, Authors: Elisa Meron, Pierre Nicolas Bizat, Hannah Simmons Hovorka, Fabienne Levi-Acobas, Yan Badji, Camélia Kitoun, Nazarii Sabat, Steven Hanlon, Kurt Püntener, Marcel Hollenstein
Version undefined posted 27 May 2025
Posted
May 27, 2025
10.26434/chemrxiv-2025-808c6
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Genetic code expansion–driven in situ click labeling enables rapid imaging-based selection of functional nanobody–dye conjugates

, Authors: Naoki Seike, Ryosuke Kojima, Ryo Tachibana, Kyohhei Fujita, Yasuteru Urano
Version undefined posted 27 May 2025
Posted
May 27, 2025
10.26434/chemrxiv-2025-x4cw7
 
Category: Materials Science
,
Working Paper
, Title:

Solid-State Luminescent Responsive Bilayer Architecture based on Lanthanide MOFs for Ratiometric NO2 and SO2 Monitoring

, Authors: Jose Sanchez Costa, Jorge Sangrador-Perez, Patricia Jimenez-Hernandez, Esther Resines-Urien, Carolina Sañudo, Roberta Poloni, Juan Cabanillas-González
Version undefined posted 27 May 2025
Posted
May 27, 2025
10.26434/chemrxiv-2025-mlcwk
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Data-Driven Evaluation as a Preliminary Tool to Judiciously Choose Covalent Organic Frameworks to be used as Fillers in Mixed Matrix Membranes for Hydrogen Separation

, Authors: Kris Helten, Bradley Ladewig, Nicholaus Prasetya
Version undefined posted 27 May 2025
Posted
May 27, 2025
10.26434/chemrxiv-2025-085wt
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Adjacent radiocarbon dating of Iron Age site foundation

, Authors: Laura Hendriks, Clémence Iacconi, Luc Robbiola, Elsa Desplanques, Negar Haghipour, Corentin Reynaud, Loïc Bertrand
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2025-sf7zn
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Financially Driven Hydrothermal-based Wastewater Solids Management for Targeted Resource Recovery and Decarbonization in the Contiguous U.S.

, Authors: Jianan Feng, Timothy Strathmann, Jeremy Guest
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2025-qfxwd
 
Category: Polymer Science
,
Working Paper
, Title:

A Universal Method for Creating LCST-type Thermoresponsive Simple Polymer Coacervates

, Authors: Sun Haowei, Takafumi Enomoto, Ryo Yoshida
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2025-cdhf0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Decoding the Signatures of Chromophore-Solvent Interactions in InfraRed Spectroscopy with Machine-Learning: Insights from a Hybrid Density-Functional Theory/Molecular Mechanics Dynamics Model

, Authors: Abir KEBABSA, François MAUREL, Éric Brémond
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2025-jhp7j
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Measuring Nitroprussside and Ferrocyanide with Quantitative UV-Vis using FlareLab

, Authors: Lukas Rossmanith, Sofia K. Platymesi, Samantha J. Thompson, Paul B. Rimmer
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2025-d3ltb
 
Category: Materials Chemistry
,
Working Paper
, Title:

Identification and elimination of surface emission in lanthanide (co-)doped zirconia nanocrystals

, Authors: Nico Reichholf, Sharona Horta, David Van der Heggen, Carlotta Seno, Jikson Pulparayil Mathew, Maria Ibáñez, Philippe F. Smet, Jonathan De Roo
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2025-r1gw4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure-Activity-Relationships can be directly extracted from high-throughput crystallographic evaluation of fragment elaborations in crude reaction mixtures

, Authors: Harold Grosjean, Kate Fieseler, Ruben Sanchez-Garcia, Warren Thompson, Charlotte M. Deane, Frank von Delft, Philip C. Biggin
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2025-bg2ll
 
Category: Materials Science
,
Working Paper
, Title:

Universal Method for Polyvalent Ions’ Redox State Quantification in Inorganic Materials Down to Trace Concentrations

, Authors: Alexis Duval, Nadja Greiner-Mai, Franziska Scheffler, Oksana Smirnova, Lothar Wondraczek
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2025-n1q4f
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predicting Competitive Anion Electrosorption on Late Transition Metals

, Authors: Bolton Tran, Bryan Goldsmith
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2025-pvlzg-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Times are changing but order matters: Transferable prediction of small molecule liquid chromatography retention times

, Authors: Fleming Kretschmer, Eva-Maria Harrieder, Michael Witting, Sebastian Böcker
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2024-wd5j8-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Novel Application of Direct Inject Liquid Chromatography (DILCTM) as Real-time Process Analytical Technology for Flow Reactions

, Authors: Yangzhong Qin, Umme Ayesa, François Lévesque, Yining Ji
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2025-c3680
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Iron (IV) Formation and the pH Dependent Kinetics of the Fenton Reaction

, Authors: Liron Cohen, Megan Willis, Kevin Wilson
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2025-mmwkn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Engineering the Photophysics of Cyanines by Chain C1´ Substituents

, Authors: Ottavio Bedocchi, Jan Polena, Jana Okoroncekova, Petr Slavíček, Petr Klán
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2025-mf3t3-v3
 
Category: Materials Science
,
Working Paper
, Title:

Evaluation of O-terminated sustainable EC-MXene as solid lubricant

, Authors: Marko Piljević, Markus Ostermann, Manel Rodríguez Ripoll, Oleksiy Gogotsi, Markus Valtiner, Carsten Gachot, Pierluigi Bilotto
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2025-tzhc7
 
Category: Organic Chemistry
,
Working Paper
, Title:

Separation of Redox Events Unlocks Electrocatalytic C–N Bond Formation with Inert Fluoroarenes

, Authors: Brett D. Akana-Schneider, Jillian S. Genova, Joseph Derosa
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2025-jl8jt
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Size Dependent Uncatalyzed Sulfite Oxidation in Aqueous Microdroplets

, Authors: Kedong Gong, Sandhya Sethuraman, Adriane Tam, Zifeng Tang, V. Faye McNeill, Vicki Grassian
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2025-ww7xd-v2
 
Category: Catalysis
,
Working Paper
, Title:

A Unified Picture of Radical Anion Photoredox Chemistry

, Authors: Kristopher Reynolds, Brandon Johnston, Brandon Campbell, Alexander Li, Daniel Nocera
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2025-vnnll
 
Category: Organic Chemistry
,
Working Paper
, Title:

Closed-Loop: Vision-Guided Experimental Control in Self-Driving Labs

, Authors: Rama El-khawaldeh, Ryan Corkery, Wenyu Zhang, Nahian Khan, Kavan Jakuba, Matthew Reish, Kris Jones, Michael Roy, Sebastien Monfette, Jason Hein
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2025-sxfvl
 
Category: Analytical Chemistry
,
Review
, Title:

Open and FAIR Raman spectroscopy. Paving the way for artificial intelligence

, Authors: Nicolas Coca-Lopez, Victor Alcolea-Rodriguez, Miguel A. Bañares, Sandor Brockhauser, Julien Gorenflot, Alex Henderson, Ron Hildebrandt, Nina Jeliazkova, Nikolay Kochev, Enrique Lozano-Diz, Zdenek Pilat, Dario Polli, Philip Strömert, Chris Sturm, Renzo Vanna, Raquel Portela
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2025-0q2mt
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accelerating free energy exploration using parallelizable Gaussian accelerated molecular dynamics (ParGaMD)

, Authors: Siddharth Sonti, Anugraha Thyagatur, Hung-Yu Wan, Maxen Hamelynck, Roland Faller, Surl-Hee Ahn
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2025-rr5v9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A New Approach Methodology (NAM) for carcinogenicity prediction of organic chemicals using the Multiclass ARKA framework and machine-learning-based stacking regression

, Authors: Arkaprava Banerjee, Kunal Roy
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2025-6lxdn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular dynamics simulation analysis of water cluster in the ligand binding pocket of medaka fish taste receptor protein

, Authors: Kie Araki, Koji Ando
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2025-b814h
 
Category: Organic Chemistry
,
Working Paper
, Title:

Mutanobactin D from the Human Microbiome: Chemistry, Biology and Molecular Dynamics Studies

, Authors: Praticia Brandl, Lukas Luthy, Felix Pultar, Moritz Hansen, Nicola Jelmini, Justin Faris, Samuel Yasmin, Anna Kamenik, Rene Arnold, Marc-Olivier Ebert, Susanne Wolfrum, Scott Lokey, Sereina Riniker, Erick Carreira
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2025-sv1bv
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Biomolecular Condensates as Emerging Biomaterials: Functional Mechanisms and Advances in Computational and Experimental Approaches

, Authors: Qiang Zhu, Zahra Raza, Dzung Do-Ha, Emma De Costa, Pavlina Sasheva, Luke McAlary, Hadi Mahmodi, Warwick Bowen, Lezanne Ooi, Irina Kabakova, Haibo Yu
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2025-1cnqz
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Aggregatoluminescence in perovskite precursors: insights into nanoaggregation and exciton dynamics in lead-halide systems

, Authors: Siwei Zhang, Fulong Ma, Zeyang Ding, Jinhui Jiang, Jinjin Wang, Ryan Tsz Kin Kwok, Zheng Zhao, Jacky Wing Yip Lam, Ben Zhong Tang
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2025-88xjl
 
Category: Organic Chemistry
,
Working Paper
, Title:

Alkylative Desymmetrization as Symmetry-Inspired Unified Strategy for the Enantioselective Synthesis of (–)-[5]-Ladderanoic Acid and Unnatural Inverse-[3]-ladderanol

, Authors: Sayan Ray, Subrata Das, Deepak Behera, Prava Biswas, Pradip K. Tarafdar, Santanu Mukherjee
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2025-gmdmv
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Self-Assembling Aromatic Peptide Amphiphile Fibers for Multivalent Display of Enzymatically Linked Antigenic Proteins

, Authors: Rie Wakabayashi, Ghazian Dzaky Syahid Fathullah, Ayato Higuchi, Honggang Cui, Kosuke Minamihata, Noriho Kamiya, Masahiro Goto
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2025-d8qm4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Hydrogen Bond-Controlled Site-Selective C–H Borylation at the Remote-Position of Naphthalene Derivatives

, Authors: Xu Lu, Genki Yoshino, Yoichiro Kuninobu
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2025-26msc
 
Category: Organic Chemistry
,
Working Paper
, Title:

Orthogonal Dynamic Metal-Templated Synthesis of Fully π-Conjugated [2]Catenane with Switchable Mechanical Chirality

, Authors: Hiromichi Yokoyama, Miki Kawata, Masahiro Hayakawa, Takuji Hatakeyama, Hidetoshi Kawai, Yoshitaka Tsuchido, Tomohito Ide
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2025-0d4h3
 
Category: Energy
,
Working Paper
, Title:

Prediction of Eutectic Composition and Melting Point of Reciprocal Eutectic using Principal Components based Feed Forward Neural Network (PCA-FFNN)

, Authors: Pranav Kumar, Kamal Nayan, Suraj Aryan, Yugank Singh, Saurabh Pandey, Atul Sharma
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2025-cxnbs
 
Category: Inorganic Chemistry
,
Review
, Title:

Water-Enhanced CO2 Capture in Metal–Organic Frameworks

, Authors: Celine Cammarere, Jaeden Cortés, Thomas Glover, Randall Snurr, Joseph Hupp, Jian Liu
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2025-1cg6t
 
Category: Nanoscience
,
Review
, Title:

A Comprehensive Review of Gold Nanoparticles in Clinical Trials: Efficacy, Safety and Future Directions

, Authors: Mohamed Aborig, Shawn Wettig, Ernest Osei, Moad Alsefaou
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2025-d6dw4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Evaluation of PE5 entries on the Human Proteome Project Target List

, Authors: Clarissa Zheng, Marie Andken, Jonathan Mudge, Michele Magrane, Sandra Orchard, Zhi Sun, Eric Deutsch
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2025-jpdvx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Considering the Ethics of Large Machine Learning Models in the Chemical Sciences

, Authors: Evan Walter Clark Spotte-Smith
Version undefined posted 28 May 2025
Posted
May 28, 2025
10.26434/chemrxiv-2025-ct5k8-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

In silico evaluation of garlic-derived organosulfur compounds as multi-target inhibitors of breast cancer biomarkers

, Authors: Courage Siame, Benedict Ofori, Kwabena Danquah
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-2wb1h
 
Category: Catalysis
,
Working Paper
, Title:

Highly Efficient Carbon-Encapsulated ZnO Nanoparticles with Enhanced Light-Matter Interactions for Photocatalytic Applications

, Authors: Neena Prasad, Philip Nathaniel Immanuel, Asmita Dutta, Daliya Melichov, Vojtech Kundrat, Raanan Carmieli, Akshay Puravankara, Arie Borenstein, Lena Yadgarov
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-knx2z
 
Category: Organic Chemistry
,
Working Paper
, Title:

Pioneering Constitutionally Isomeric Hydrocarbons via. Skeletal Rearrangements of a Unique Cage Diene Towards Acid-Catalyzed High-Energy Mechanisms

, Authors: Arsh Jha
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-d1nm1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Chelation-Regulated Release of Alloying Species Stabilizes Electrochemical Interfaces in Metal Anodes of Batteries

, Authors: Rustam Gandhi, Kent Zheng
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-50x3d
 
Category: Energy
,
Working Paper
, Title:

Sulfonated Benzo[c]cinnolines for Alkaline Redox-Flow Batteries

, Authors: Siddhant Singh, Jessica Tami, Cameron Gruich, Allison Gatz, Jason Dong, Bichlien Nguyen, Jake Smith, Bryan Goldsmith, Anne McNeil, David Kwabi
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2024-zrt0b-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Precision Synthesis of Polyrotaxanes Using Macrocyclic Ring-Opening Metathesis Polymerization

, Authors: Jiaqi Han, Seung Eun Choi, Xin Jiang, Hua Zhong, Xiaoyang Wang, Yunyan Qiu
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-6jbc2
 
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 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-gsw8x-v4
 
Category: Materials Science
,
Working Paper
, Title:

Autonomous electrochemical characterization system for combinatorial thin-film solid oxide electrodes

, Authors: Jake Huang, Meagan Papac, Davi Fébba, Ryan O'Hayre, Andriy Zakutayev
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-mjlh3
 
Category: Materials Science
,
Working Paper
, Title:

Protective Alumina Nanolayers Enhance Ozone Resistance of Polyamide Reverse Osmosis Membranes

, Authors: Yanji Tian, Leilah Krounbi, Iranna Udachyan, Vijayalakshmi Anandan, Uri Yogev, Alexander Shames, Olga Brontvein, Edo Bar-Zeev, Eran Edri, Roy Bernstein
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-mcf8z
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Variable pathlength cell for internal data validation in computer vision

, Authors: Xiangyu Liu, Namita Sharma, Aldrik Velders, Vittorio Saggiomo
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-9lbqt
 
Category: Catalysis
,
Working Paper
, Title:

Photoredox Enabled Cobalt Catalyzed Enantioselective C–H Activation and APEX Reaction for C–N Axially Chiral Heterocycles

, Authors: Mainak Koner, Nityananda Ballav, Anirudh J. Varma, Suman Ghosh, Tuhin Mondal, Rositha Kuniyil, Mahiuddin Baidya
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-3fkv8
 
Category: Catalysis
,
Working Paper
, Title:

Electrochemical Potential-Driven Water Dynamics Control CO2 Electroreduction at the Ag/H2O Interface

, Authors: Xiongwei Tian, Axel Tosello Gardini, Umberto Raucci, Hai Xiao, Yuqun Zhuo, Michele Parrinello
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-n41q2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Cell-Based Assay of Pd-Mediated Arylation of Cyclic Peptide Binders of Ubiquitin Chains: Towards Modulating NEMO Liquid-Liquid Phase Separation

, Authors: Mahdi Hasan, Nagaraju Vodnala, Yuri Glagovsky, Yakop Saed, Julia Kriegesmann, Hiroaki Suga, Ashraf Brik
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-nk9rf
 
Category: Polymer Science
,
Working Paper
, Title:

Novel Bio-based Thermoplastic Polyurethanes Derived From Oleanolic Acid

, Authors: Guillaume Delaittre, Till Jessewitsch, Aysha K. Demeler
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-ljlbv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

To Bend or Not to Bend: Revealing the Stereoelectronic Origin of the Distorted sp Carbon in Isocyanates

, Authors: Lucas Araujo, Felipe Fantuzzi, Thiago M. Cardozo, Lars V. Schäfer
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-zt409
 
Category: Organic Chemistry
,
Working Paper
, Title:

Accelerating Medicinal Chemistry: A C(sp3)-rich Fragment Toolbox for Redox-Neutral Cross-Coupling

, Authors: Jet Tsien, Áron Péter, Xin Zeng, Shuanghu Wang, Baiyang Jiang, Megan Emmanuel, Martins Oderinde, Philippe Bolduc, Michael Nicastri, Shalini Dey, Michael Collins, Johnny Lee, Martin Bravo, Paul Richardson, Maximilian Palkowitz, Jennifer Qiao, Yu Kawamata, Phil Baran
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-2k4tc-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Modular total synthesis of Lasalocid acid A through direct C(sp3)-C(sp3) attached ring coupling

, Authors: Florian Kromm, Søren Møller, Gustav Wørmer, Adam Jensen, Michelle Rasmussen, Esben Svenningsen, Thomas Tørring, Thomas Poulsen
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-4r44q
 
Category: Energy
,
Working Paper
, Title:

Zn-thiocatecholate functionalized MOF modified separator stabilizing zinc anodes for long cycle life aqueous zinc-ion batteries

, Authors: Hujing Zhou, Ruwei Chen, Zhixin Jiang, Jiangtao Li, Hongyuan Liang, Lai-Hon Chung, Xuanhe Hu, Jun He
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-18j5v
 
Category: Chemical Engineering and Industrial Chemistry
,
Review
, Title:

A perspective in data and software systems to streamline the transition towards a safer chemical end-of-life management

, Authors: Jose Hernandez-Betancur, Gerardo Ruiz-Mercado
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-06rq4-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Scalable room temperature incorporation of CO2 -selective ångström-scale pores in graphene for carbon capture

, Authors: Ceren Kocaman, Luc Bondaz, Yueqing Shen, Mojtaba Chevalier, Jian Hao, Mounir Mensi, Kumar Varoon Agrawal
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-0n9bf
 
Category: Organic Chemistry
,
Working Paper
, Title:

Conceptual Expansion of the Virtual Ligand Strategy toward the Design of Triarylborane Catalysts

, Authors: Ken Hirose, Satoshi Maeda, Wataru Matsuoka
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-qdp8t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors

, Authors: Jakub Martinka, Lina Zhang, Yi-Fan Hou, Mikołaj Martyka, Jiří Pittner, Mario Barbatti, Pavlo O. Dral
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-wzkst
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stereoselective Synthesis of Spirocyclic Indolin-3-ones through a Gold(I)-Catalyzed Cascade Cyclization of Azido-alkynes

, Authors: Daiki Hasegawa, Norihito Arichi, Hiroaki Ohno
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-n21h6
 
Category: Catalysis
,
Working Paper
, Title:

Nanoscale Analysis of Sulfur Poisoning Effects on Hydrogen Sorption in Single Pd Nanoparticles

, Authors: Mazal Carmiel-Kostan, Athanasios Theodoridis, Helen R. Eisenberg, Tamar Stein, Christoph Langhammer, Elad Gross
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-btqj2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Extending Quantum Coherence Lifetimes in Nonadiabatic Dissipative Molecular Systems with Chirped Pulses

, Authors: Robert Strich, Shirin Faraji, Elisa Palacino-González
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-s2cq4
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Active Learning of Atomic Size Gas/Solid Potential Energy Surfaces via Physics Aware Models

, Authors: Nikolaos Patsalidis, Mohsen Doust Mohammadi, Somnath Bhowmick, George Biskos, Vagelis Harmandaris
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-gckv8
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Fluorescence−Tracking of ASite Cation Insertion: Resolving Nucleation and Growth in the PbBr2 to APbBr3 Perovskite Transformation

, Authors: Wang Jinjin, Wang Yifan, Zhang Siwei, Xu Guang, Tang Natalie Y. Baona, Bai Bing, Song Qing-Yue, Wang Wen-Jin, Pravej Alam, Zhao Zheng, Tang Ben Zhong
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-5kprw
 
Category: Materials Chemistry
,
Working Paper
, Title:

Solid-State NMR reveals mixed side-chain organization across pores in amphiphilic covalent organic frameworks

, Authors: Simona Bassoli, Alexey Krushelnitsky, Farzad Hamdi, Panagiotis Kastritis, Kay Saalwächter, Frederik Haase
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-62tjp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ammonia Evolution in Glycine Pyrolysis via Ionic-Pair Reaction Mechanisms

, Authors: Jacopo Lupi, Thantip Roongcharoen, Luca Sementa, Francesca Cicogna, Alessandro Nanni, Alessandro Fortunelli
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-cg32t
 
Category: Chemical Education
,
Working Paper
, Title:

ChemChallenge: A Video Game for Teaching and Studying Thermodynamics Featuring In-game Currency, Shopping, Customization of Laboratory and Photochemistry

, Authors: Oleksandr Savateev, Yiu Tung Seto, Cheuk Lok Cheng, Jingru Zhuang, Chong Wang
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-dtlp5-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Exploring the Azabenzannulation on Benzothioxanthene Imide

, Authors: Arthur H. G. David, Darío Puchán Sánchez, Ahmad Kassem, Maxime Roger, Magali Allain, Tangui Le Bahers, Cyrille Monnereau, Antoine Goujon, Clément Cabanetos
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-3mfkw
 
Category: Physical Chemistry
,
Working Paper
, Title:

Breakdown and Salvation of Statistical Rate Theory in Biomolecular Photoinduced Electron Transfer

, Authors: Rafał Szabla, Cristina Barboza, Jeremy Harvey
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-w5rl5
 
Category: Materials Chemistry
,
Working Paper
, Title:

Continuous Hollow Skeletal Macroporous Aluminum Hydroxide Monoliths and Their Calcined Alumina Derivatives with High Diffuse Reflectance

, Authors: Gen Hayase
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-3nz7d
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Graph-based prediction of reaction barrier heights with on-the-fly prediction of transition states

, Authors: Johannes Karwounopoulos, Jasper De Landsheere, Leonard Galustian, Esther Heid
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-w2kgt
 
Category: Materials Chemistry
,
Working Paper
, Title:

Recycling of solvent and reducing agent in the synthesis of copper-based particles using 2-ethylanthraquinone

, Authors: Søren Læsaa, Aleksandra Smolska, Marcel Ceccato, Emil Drazevic, Jonathan Quinson
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-8spj9
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Influence of temperature on selenium mobility under contrasting redox conditions: a sediment flow-through reactor experiment

, Authors: Audrey Laberge-Carignan, Florence Mercier, Dominic Larivière, Raoul-Marie Couture
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2024-1w0d2-v3
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Ultra-high throughput droplet microfluidics for cultivation and functional screening of environmental microbial strains and consortia.

, Authors: Luca Potenza, Jozef Krzak, Maciej Andrzejewski, Adam Pyzik, Tomasz S. Kaminski
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-mhh5j
 
Category: Materials Science
,
Review
, Title:

Silicon Negative Electrodes for Lithium-Ion Batteries: Challenges, Advances, and Future Prospects

, Authors: Pin-Yi Zhao, Shengbo Zhang, Kwang-Leong Choy, Yongyi Song, Shudong Zhang, Decai Guo, Chengkai Yang
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-3tfvw-v2
 
Category: Catalysis
,
Working Paper
, Title:

Biradical-mediated synergistic electrocatalysis using metal-free redox molecular catalysts

, Authors: Danjun Fu, Jun Zhu, Lulu Wang, Rui Liu, Liuying Jiao, Zhenghao Li, Xiaofei Zhang, Le Yang, Pengfei Ou, Jishan Wu
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-gpn0c
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Optimization of Generator Reward Functions Targeting Non-covalent KRAS Inhibitors

, Authors: Casey Galvin, Masakazu Atobe, Tasuku Ishida
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-2lw7f
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Origins of Fluoroquinolone Protomers: Tuning and Separation in MALDI and Plasma Post Ionization.

, Authors: Boris Ucur, Brett R. Hamilton, Marcel Niehaus, Adam J. Trevitt, Shane R. Ellis
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-dh76s
 
Category: Energy
,
Working Paper
, Title:

Mechanistic Insights into Degradation of Lead Dioxide Electrode in Soluble Lead Battery

, Authors: Shaswat Srivastava, Sanjeev Kumar
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-m1fl5-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Revisiting hexakis(azulen-2-yl)benzenes: A new synthetic approach using Suzuki cross-coupling

, Authors: Maksymilan Borkowski, Lidia Różyło, Sławomir Szafert, Bartłomiej Pigulski
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-h5hfw-v3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Optimized NiHCF/MnO2 Composite Electrodes for Selective Extraction of Lithium from Low-grade Salar Brine via Capacitive Deionization

, Authors: Yang Bao, Feihu Li
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-1n1sq
 
Category: Analytical Chemistry
,
Review
, Title:

Fragmentation of Oligosaccharides: Mechanistic Insights for Glycomics

, Authors: Niklas Geue, Marc Safferthal, Kevin Pagel
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-dctll
 
Category: Materials Chemistry
,
Working Paper
, Title:

SPACESHIP: synthesizable parameter acquisition via closed-loop exploration and self-directed, hardware-aware intelligent protocols for autonomous lab

, Authors: Nayeon Kim, Hyuk Jun Yoo, Daeho Kim, Heeseung Lee, Sang Soo Han
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-3lj65-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Propylene-Ethylene Copolymer Covalent Adaptable Networks Synthesized by Resonance-Stabilized, Radical-Based Reactive Processing with Excellent Elevated-Temperature Creep Resistance

, Authors: Yen-Wen Huang, Mathew Suazo, Stephanie Barbon, Hayley Brown, Evelyn Auyeung, Colin Li Pi Shan, John Torkelson
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-m9qc2
 
Category: Catalysis
,
Working Paper
, Title:

Visible light induced generation of aryl radicals from haloarenes using a TiO2 as a heterogeneous photocatalyst and synthesis of boron compounds

, Authors: Sharada Prasanna Swain, K. Naveen Kumar, Biswaranjan Swain
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-4zb93
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

All-atom Picture of Cucurbituril Detoxification Coordination

, Authors: Xiaohui Wang, Zijing Wu, Zhihao Gong, Danial Muhammad, Baochuan Hu, Peifeng Su, Zhaoxi Sun
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-1x058-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Automated Iterative N-C and C-C Bond Formation

, Authors: Theodore Tyrikos-Ergas, Sevasti Agiakloglou, Antonio J. Laporte, Wesley Wang, Chieh-Kai Chan, Clare E. Wells, Christopher K. Rakowski, Rachel I. Hammond, Jia Qiu, Jonathan D. Raymond, Tiago Vieira, John Limanto, Marc N. Feiglin, Daniel J. Blair, Martin D. Burke
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-fvznl-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Review
, Title:

Toward Efficient Carbon Utilization and Renewable Energy Storage Zeolite-Based Catalysts in CO₂ Methanation

, Authors: Chandran Rajendran, Mahshab Sheraz, Amornchai Arpornwichanop, Anh N Phan, Parthiban E, Phuet Prasertcharoensuk
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2025-lnj56
 
Category: Polymer Science
,
Working Paper
, Title:

Step-economy approach for scalable synthesis of stereocontrolled and sequence-defined polyurethanes

, Authors: Anuj Sharma, Pawel Cwynar, Anna Jose, Vijaj Gupta, Róża Szweda
Version undefined posted 29 May 2025
Posted
May 29, 2025
10.26434/chemrxiv-2023-xxcfb-v2
 
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