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2025
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Category: Physical Chemistry
,
Working Paper
, Title:

Impact of the Long Cationic Chain in CTAB Surfactant on Solvated Electron Dynamics

, Authors: Ahmed M. El-Zohry
Version undefined posted 01 March 2025
Posted
Mar 01, 2025
10.26434/chemrxiv-2025-3gxw6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

MlCOFSyn: A Machine Learning Framework to Facilitate the Synthesis of 2D Covalent Organic Frameworks

, Authors: Yue Shi, Jiaxin Tian, Haoyuan Li
Version undefined posted 01 March 2025
Posted
Mar 01, 2025
10.26434/chemrxiv-2025-j5g73
 
Category: Polymer Science
,
Working Paper
, Title:

Concentration-Driven Reversible Morphological Transitions by the Self-Assembly of Crystalline-Coil Polyphosphazene-b-Polyestyrene (PP-b-PS) Block Copolymers

, Authors: Luis Quirós-Montes, David Presa-Soto, Raquel de la Campa, Gabino A. Carriedo, Alejandro Presa Soto
Version undefined posted 01 March 2025
Posted
Mar 01, 2025
10.26434/chemrxiv-2025-j2jn3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Excited State Proton Transfer in 2-(Oxazol-2-yl)-3-hydroxychromone

, Authors: Dipangkali Sarma, Sai Ramesh
Version undefined posted 01 March 2025
Posted
Mar 01, 2025
10.26434/chemrxiv-2025-m27dr
 
Category: Materials Science
,
Review
, Title:

Interplay of structural and electronic properties and their impact on thin films of metal-free organic radicals (Final report on DFG funded projects, reference number: CA852/11-1 and CA852/11-3, Project number: 394233453)

, Authors: Maria Benedetta Casu
Version undefined posted 01 March 2025
Posted
Mar 01, 2025
10.26434/chemrxiv-2025-zjxth
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Ion Sensing based on Frequency-Dependent Physico-Chemical Processes at Electrode/Electrolyte Interfaces

, Authors: Amir Mohseni Armaki, Yaqi Guo, Majid Ahmadi, Roan Streefland, Patrick S. Bäuerlein, Arjan Mol, Sidhant Kumar, Peyman Taheri
Version undefined posted 01 March 2025
Posted
Mar 01, 2025
10.26434/chemrxiv-2025-mcm8g
 
Category: Organic Chemistry
,
Working Paper
, Title:

Leveraging thiocarbonyls for the rapid release of COS/H2S from photocaged thionocarbamates

, Authors: Yanmei Li, Emily Kryvorutsky, Yuanwei Zhang, Pier Alexandre Champagne
Version undefined posted 01 March 2025
Posted
Mar 01, 2025
10.26434/chemrxiv-2025-v9kjf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

ANI-1xBB: an ANI based reactive potential

, Authors: Shuhao Zhang, Roman Zubatyuk, Yinuo Yang, Adrian Roitberg, Olexandr Isayev
Version undefined posted 01 March 2025
Posted
Mar 01, 2025
10.26434/chemrxiv-2025-m2nqq
 
Category: Physical Chemistry
,
Working Paper
, Title:

Two-Dimensional Electronic Spectroscopy of Betaine-30

, Authors: Stephen Meech, James Bull, Giovanni Bressan
Version undefined posted 01 March 2025
Posted
Mar 01, 2025
10.26434/chemrxiv-2025-k9rtv
 
Category: Catalysis
,
Working Paper
, Title:

Electrochemical CO2 valorization pathways and processes toward C2 to C6 products: acetylene, propylene, butadiene, and benzene

, Authors: Jorge Ferreira De Araujo, Jan Rossmeisl, Hanqing Yin, Xingli Wang, Alexander Bagger, Peter Strasser
Version undefined posted 01 March 2025
Posted
Mar 01, 2025
10.26434/chemrxiv-2025-ggjq5
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Lanthanum and Gadolinium Complexes with Neutral Tertiary Phosphine Ligands: Synthesis, Structures, Magnetism and Bonding

, Authors: Jan Locher, Sophie Jana Gross, Sebastian Dechert, Serhiy Demeshko, Lisa Vondung
Version undefined posted 03 March 2025
Posted
Mar 03, 2025
10.26434/chemrxiv-2025-f7cmz
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Directed Evolution of APOX for Proximity Labeling Using Phenols with High Redox Potentials

, Authors: Sifei Fang, Leslie D. Acevedo, Alexander J. Solivais, Xu Zhou, Elliot S. Delfosse, Brian L. Frey, Lloyd M. Smith, Jeffrey D. Martell
Version undefined posted 03 March 2025
Posted
Mar 03, 2025
10.26434/chemrxiv-2025-07zmn
 
Category: Materials Chemistry
,
Working Paper
, Title:

Thermodynamics of Alkali Metal Ion Uptake from Aqueous Solution in MOF-808

, Authors: Yuanhui Pan, Suman Saha, Matthew Burigana, Vivek Singh, Omar M. Yaghi, Francesco Paesani
Version undefined posted 03 March 2025
Posted
Mar 03, 2025
10.26434/chemrxiv-2025-sv5d1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The lysine deprotonation mechanism in a ubiquitin conjugating enzyme

, Authors: Alexis J. Wathan, Nicole Deschene, Joseph Litz, Isaiah Sumner
Version undefined posted 03 March 2025
Posted
Mar 03, 2025
10.26434/chemrxiv-2025-g7j3n-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Impact of charging in constant potential electrochemistry modeling

, Authors: Henrik Kristoffersen
Version undefined posted 03 March 2025
Posted
Mar 03, 2025
10.26434/chemrxiv-2024-8rm6t-v3
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

An integrated assessment of microplastic pollution in coastal surface water and sediment of Japan

, Authors: Jonathan Josh Ramtahal, Kugako Sugimoto, Samantha Phan, Yumiko Patouillet, Romain Troublé, Christine Luscombe, Sylvain Agostini
Version undefined posted 03 March 2025
Posted
Mar 03, 2025
10.26434/chemrxiv-2025-crmbc
 
Category: Catalysis
,
Working Paper
, Title:

X-ray Absorption Spectroscopy Probing of Gold Electrooxidation Reveals Intermediate Surficial Au(I)

, Authors: David Degerman, Sara Boscolo Bibi, Bernadette Davies, Vladimir Grigorev, Aleksandr Kalinko, Tony Hansson, Sergey Koroidov
Version undefined posted 03 March 2025
Posted
Mar 03, 2025
10.26434/chemrxiv-2025-kxk6r
 
Category: Catalysis
,
Working Paper
, Title:

Tuning f band for Enhanced Surface Redox in Strained Rare Earth Oxides

, Authors: Hongyang Su, Jing Chai, Zixian Guan, Hendrik Bluhm, Ziyuan Zhang, Yidan Cao, Zhi Liu, Yuan-hua Lin, William C. Chueh, Liang Zhang, Di Chen
Version undefined posted 03 March 2025
Posted
Mar 03, 2025
10.26434/chemrxiv-2025-s7cm0
 
Category: Materials Science
,
Working Paper
, Title:

The interplay between carbonate phases in promoted carbonation of MgO

, Authors: Elena Willinger, Felix Donat, Claudiu Colbea, Marta Mirolo, Marc Willinger
Version undefined posted 03 March 2025
Posted
Mar 03, 2025
10.26434/chemrxiv-2025-clc28
 
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 03 March 2025
Posted
Mar 03, 2025
10.26434/chemrxiv-2025-06rq4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Spin-scaled double hybrids with range-separation 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 03 March 2025
Posted
Mar 03, 2025
10.26434/chemrxiv-2025-1mqbt
 
Category: Organic Chemistry
,
Working Paper
, Title:

Amino-substituted 1,3-diazaazulenes: Synthesis, structural studies, reactivity, and photophysical properties

, Authors: Teppo Leino, Anton Bannykh, Toni Eskelinen, Andrey Belyaev, Petri Pihko
Version undefined posted 03 March 2025
Posted
Mar 03, 2025
10.26434/chemrxiv-2025-5733v
 
Category: Energy
,
Working Paper
, Title:

Soaring Chemical Space of Battery Electrolytes Using Universal Machine Learning Potential

, Authors: Feng Wang, Yu-Hang Tang, Ze-Bing Ma, Yu-Cheng Jin, Jun Cheng
Version undefined posted 03 March 2025
Posted
Mar 03, 2025
10.26434/chemrxiv-2025-fnw1w
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Elastoviscoplastic Model of Shellac-Butanol Solutions and its Application in Coated Paper Barrier Property Analysis

, Authors: Ashish Garg, Deepak Poddar, Faiz Ahmad, Sudip K. Pattanayek, Gaurav Goel
Version undefined posted 03 March 2025
Posted
Mar 03, 2025
10.26434/chemrxiv-2025-sfckm
 
Category: Organic Chemistry
,
Working Paper
, Title:

β-Amino Acid Synthesis Using the CO2 Radical Anion under Electrochemical and Photochemical Conditions

, Authors: Tavinder Singh, Yamato Ueno, Kosaku III Tanaka, Wataru Kanna, Yu Harabuchi, Satoshi Maeda, Tsuyoshi Mita
Version undefined posted 03 March 2025
Posted
Mar 03, 2025
10.26434/chemrxiv-2025-v4n0t
 
Category: Catalysis
,
Working Paper
, Title:

Unveiling selectivity trends for CO2 reduction reaction over Ti3C2Tx MXene: The key role of less-stable intermediate states and coadsorbates

, Authors: Pablo Lozano-Reis, Kai S. Exner
Version undefined posted 03 March 2025
Posted
Mar 03, 2025
10.26434/chemrxiv-2025-m4lm9
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Breaking Barriers in PROTAC Design: Improving Solubility of USP7-Targeting Degraders

, Authors: Sophie Wittenburg, Maximilian R. Zuleeg, Kirsten Peter, Patricia Lemnitzer, Rabea Voget, Aleša Bricelj, Martina Gobec, Nele Dierlamm, Michael B. Braun, Thomas M. Geiger, Christopher Heim, Alicia Stakemeier, Karl G. Wagner, Radosław P. Nowak, Marcus D. Hartmann, Izidor Sosič, Michael Gütschow, Jan Krönke, Christian Steinebach
Version undefined posted 03 March 2025
Posted
Mar 03, 2025
10.26434/chemrxiv-2025-q39r1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Reaction between the Ionic Liquid BMP-TFSI and Li: Comparison between Monolayer Films and Thick Multilayer Films on Graphite (0001

, Authors: Katrin Forster-Tonigold, Florian Buchner, Axel Groß, R. Juergen Behm
Version undefined posted 03 March 2025
Posted
Mar 03, 2025
10.26434/chemrxiv-2025-gklc3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Optimizing Reactions in Reactive Extrusion by a Bayesian Approach: the Case of Thermal Amidation

, Authors: Matthieu Lavayssiere, Xavier Bantreil, Frédéric Lamaty
Version undefined posted 03 March 2025
Posted
Mar 03, 2025
10.26434/chemrxiv-2025-zgpnz
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Sequential Bayesian Force Field Calibration of Lennard-Jones Parameters with Experimental Data

, Authors: Gabriele Raabe, Viral Chheda, Ulrich Römer
Version undefined posted 03 March 2025
Posted
Mar 03, 2025
10.26434/chemrxiv-2025-0htxq
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Molecular Donor-Acceptor System to Induce and Visualize Proton Transfer Across Biomolecules

, Authors: Ramesh Nandi, Ganga Vamisetti, Samim Sardar, Diego Florio, Tomasz Pieńko, Fabian Glaser, Cosimo D’Andrea, Giulio Cerullo, Franco Camargo, Nadav Amdursky
Version undefined posted 03 March 2025
Posted
Mar 03, 2025
10.26434/chemrxiv-2025-pbv33
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Electronic complexity of active site models for FeNC catalysts: a systematic study of truncation effects in molecular and periodic models

, Authors: Charlotte Gallenkamp, Young-Joon Song, Niklas von Rhein, Genís Lleopart Motis, Roser Valentí, Vera Krewald
Version undefined posted 03 March 2025
Posted
Mar 03, 2025
10.26434/chemrxiv-2025-mmgcm
 
Category: Materials Chemistry
,
Working Paper
, Title:

FeNb2O6 as a high-performance anode for sodium-ion batteries enabled by structural amorphization coupled with NbO6 local ordering.

, Authors: Yanchen Liu, Ana G. Buzanich, Paola Alippi, Kug-Seung Lee, Taeyeol Jeon, Kilian Weißer, Martin A. Karlsen, Patrícia A. Russo, Nicola Pinna
Version undefined posted 03 March 2025
Posted
Mar 03, 2025
10.26434/chemrxiv-2025-2gn7z
 
Category: Polymer Science
,
Working Paper
, Title:

Developing Polypropylene Covalent Adaptable Networks with Complete Cross-Link Density Recovery after Reprocessing by Free-Radical Reactive Processing with Vinyl Aromatic Additives

, Authors: Yen-Wen Huang, Mathew Suazo, John Torkelson
Version undefined posted 03 March 2025
Posted
Mar 03, 2025
10.26434/chemrxiv-2025-shxkg
 
Category: Physical Chemistry
,
Working Paper
, Title:

DNP-Enhanced 113Cd Solid-State Nuclear Magnetic Resonance Spectroscopy Reveals Tetrahedral CdSe Nanocrystals are Terminated by {100} Facets

, Authors: Anuluxan Santhiran, Jie Zhu, Yunhua Chen, Eunbyeol Gi, Xionglin Zhou, Xiaogang Peng, Xueqian Kong, Javier Vela, Aaron Rossini
Version undefined posted 03 March 2025
Posted
Mar 03, 2025
10.26434/chemrxiv-2025-3wjpt
 
Category: Nanoscience
,
Working Paper
, Title:

Tribenzoylarsine – a Benign Arsenic Precursor for InAs Nanocrystals

, Authors: Artsiom Antanovich, Volodymyr Shamraienko, Jannika Lauth, Vladimir Lesnyak
Version undefined posted 04 March 2025
Posted
Mar 04, 2025
10.26434/chemrxiv-2025-z4m8x
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Standard-free Quantitative Mass Spectrometry of RNA Modifications

, Authors: Jennifer Simpson, Renata Fleming, Hongzhou Wang, Daniel Todd, Jian Teng, Bakhos Tannous, Norman Chiu
Version undefined posted 04 March 2025
Posted
Mar 04, 2025
10.26434/chemrxiv-2025-1pj9b
 
Category: Analytical Chemistry
,
Working Paper
, Title:

SEISMiQ: de novo impurity structure elucidation from tandem mass spectra boosts drug development

, Authors: Emilio Dorigatti, Jonathan Groß, Jonas Kühlborn, Robert Möckel, Frank Maier, Julian Keupp
Version undefined posted 04 March 2025
Posted
Mar 04, 2025
10.26434/chemrxiv-2025-6hhn1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Accurate and non-invasive monitoring of biofilms in drinking water distribution systems through the analysis of quorum sensing-related mRNA in the effluent

, Authors: Khuong Trinh, Shota Konno, Sangdo Yook, Hyun-Suk Oh, Chamteut Oh
Version undefined posted 04 March 2025
Posted
Mar 04, 2025
10.26434/chemrxiv-2025-2rjd0
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Aminated cinnamic acid analogs as dual polarity matrices for high spatial resolution MALDI imaging mass spectrometry

, Authors: Martin Dufresne, Lukasz Migas, Katerina Djambazova, Madeline Colley, Raf Van de Plas, Jeffrey Spraggins
Version undefined posted 04 March 2025
Posted
Mar 04, 2025
10.26434/chemrxiv-2025-5c9xt-v2
 
Category: Materials Science
,
Working Paper
, Title:

Benchmarking Mechanical Properties of 3D Printed Elastomeric Microstructures

, Authors: Or Eivgi, Clara Vazquez-Martel, Jaroslav Lukeš, Eva Blasco
Version undefined posted 04 March 2025
Posted
Mar 04, 2025
10.26434/chemrxiv-2025-3cql6
 
Category: Materials Chemistry
,
Working Paper
, Title:

Violations of Coordination: Exploring Metastable Diborides for Energy Storage

, Authors: Joseph Doane, Gregory John, Alma Kolakji, Abraham Rosenberg, Yiren Zhang, Alan Chen, Michael Yeung
Version undefined posted 04 March 2025
Posted
Mar 04, 2025
10.26434/chemrxiv-2025-pjmj4
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Natural Products Influence Bacteriophage Infectivity

, Authors: Zhiyu Zang, Joseph P. Gerdt
Version undefined posted 04 March 2025
Posted
Mar 04, 2025
10.26434/chemrxiv-2025-xzkx7
 
Category: Catalysis
,
Working Paper
, Title:

Plasmon-Induced Resonant Energy Transfer and Flat Band Formation in Fe and Co Doped Ni(II) Hydroxide for Efficient Photocatalytic Oxygen Evolution

, Authors: Benjamin Kaufold, Parisa Nematollahi, Bernardo Barbiellini, Dirk Lamoen, Arun Bansil, Hana Cheng, Sijia Dong, Sanjeev Mukerjee
Version undefined posted 04 March 2025
Posted
Mar 04, 2025
10.26434/chemrxiv-2025-qkmp5
 
Category: Energy
,
Working Paper
, Title:

Cryogenic X-ray photoelectron spectroscopy for battery interfaces

, Authors: Sanzeeda Baig Shuchi, Giulio D'Acunto, Philaphon Sayavong, Solomon Oyakhire, Kenzie Sanroman Gutierrez, Juliet Risner-Jamtgaard, Yi Cui, Stacey Bent
Version undefined posted 04 March 2025
Posted
Mar 04, 2025
10.26434/chemrxiv-2025-m4msk
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A 3D Hepatocyte Model with Composite Nanofibers that Reproduced Human in vivo Drug Clearance Profiles

, Authors: Rudolph Park, Chengpeng Chen
Version undefined posted 04 March 2025
Posted
Mar 04, 2025
10.26434/chemrxiv-2025-jxbs0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exact Møller-Plesset Adiabatic Connection Correlation Energy Densities

, Authors: Kimberly Jennifer Daas, Heng Zhao, Elias Polak, Stefan Vuckovic
Version undefined posted 04 March 2025
Posted
Mar 04, 2025
10.26434/chemrxiv-2025-6hh3g
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Revealing Two Distinct Molecular Binding Modes in Polyethyleneimine-DNA Polyplexes using Infrared Spectroscopy

, Authors: Rusul Mustafa, Danielle Diorio, Madeline Harper, David Punihaole
Version undefined posted 04 March 2025
Posted
Mar 04, 2025
10.26434/chemrxiv-2025-x0bv0
 
Category: Energy
,
Working Paper
, Title:

Microenvironment effects from first principles multiscale modeling of electrochemical CO2 reduction

, Authors: Francesca Lorenzutti, Ranga Seemakurthi, Evan Johnson, Santiago Morandi, Pavle Nikacevic, Nuria Lopez, Sophia Haussener
Version undefined posted 04 March 2025
Posted
Mar 04, 2025
10.26434/chemrxiv-2024-ff7s8-v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Molecular Beam Scattering of Neon from Flat Jets of Cold Salty Water

, Authors: Walt Yang, Madison Foreman, Tiffany Ly, Daniel Neumark
Version undefined posted 04 March 2025
Posted
Mar 04, 2025
10.26434/chemrxiv-2025-lqh8b
 
Category: Materials Chemistry
,
Working Paper
, Title:

Hierarchical Chiral Luminescent Macrocyclic Porous Organic Polymer from Chiral π-Conjugated Macrocycles: Tunable Circularly Polarized Luminescence and Enantiomeric Fluorescent Sensing

, Authors: Shiwei Fu, Yifan Li, Junhao Liang, Qi Wu, Lei Wang, Yi Liu
Version undefined posted 04 March 2025
Posted
Mar 04, 2025
10.26434/chemrxiv-2025-j1pnk
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Near-Infrared Organic Structures with Extended Lifetimes to Unlock the Potential of In Vivo Fluorescence Lifetime Imaging

, Authors: Elisa CHAZEAU, Hassan AL-SABEA, Simone JANSSEN, Lukasz MATEUSIAK, Thomas VAN DEN DRIES, Thomas LAPAUW, Sevada SAHAKIAN, Marcus C. M. STROET, Hans INGELBERTS, Sophie HERNOT, Anthony ROMIEU, Christine GOZE, Franck DENAT
Version undefined posted 04 March 2025
Posted
Mar 04, 2025
10.26434/chemrxiv-2025-hfw7h
 
Category: Organic Chemistry
,
Working Paper
, Title:

Concise Enantioselective Total Syntheses of Rearranged ent-trachylobane diterpenoids: (-)-Wallichanol A, (-)-Wallichanol B and (-)-Sanguinolane

, Authors: DATTATRAYA DETHE, Nitin Sharma, Sakshi Juyal
Version undefined posted 04 March 2025
Posted
Mar 04, 2025
10.26434/chemrxiv-2025-kbr2q
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Conv2dPA: Two-dimensional Convolution Sharpening-Based Nonlinear Alignment Solution for Chromatographic Fingerprints with High Complexity and Co-elution Behavior

, Authors: An-Qi Chen, Hai-Bo Sun, Gao-Yan Tong, Tong Wang, Hai-Long Wu, Ru-Qin Yu
Version undefined posted 04 March 2025
Posted
Mar 04, 2025
10.26434/chemrxiv-2025-kxcxf
 
Category: Catalysis
,
Working Paper
, Title:

Enhancing oxidative dehydrogenation of alcohols for clean hydrogen production fromTiO2-doped photocatalysts under LED irradiation

, Authors: Oriane DELAUNAY, Audrey Denicourt-Nowicki, Alain ROUCOUX
Version undefined posted 04 March 2025
Posted
Mar 04, 2025
10.26434/chemrxiv-2025-8nzcj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ab Initio Insights into CO2, H2O and N2 Adsorption on BN-Doped Polymeric C60 Monolayers

, Authors: VIVEK YADAV
Version undefined posted 04 March 2025
Posted
Mar 04, 2025
10.26434/chemrxiv-2025-5c6j0
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A Simple Solution for Triple Tube Heat Exchanger with Non-Adiabatic Outer Wall Condition by Analogy with Moving Bed Heat Exchanger

, Authors: Sávio Bertoli, Jesús Apolinar-Hernández, Natan Padoin, Cíntia Soares
Version undefined posted 04 March 2025
Posted
Mar 04, 2025
10.26434/chemrxiv-2024-f5ngq-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An Efficient Workflow for Generation of Conformational Ensembles of Density Functional Theory Quality: Dimers of Polycyclic (Hetero-)Aromatics

, Authors: Jessica J Ortlieb, Nathanael J King, Alex Brown
Version undefined posted 04 March 2025
Posted
Mar 04, 2025
10.26434/chemrxiv-2025-tm4ff-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Strain within N5,N10-bridged tetrahydropterins influences stereochemistry of hydride transfer

, Authors: Cesar Oporto-Duhart, Nery Villegas-Escobar, Carlos Castillo, David Saez
Version undefined posted 04 March 2025
Posted
Mar 04, 2025
10.26434/chemrxiv-2024-gjshn-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Theoretical Insights into the Racemization Kinetics of Helical Foldamers: Extended Chain Inhibits Propagation of Helical Reversal from One End to Another

, Authors: Nozomu Suzuki, Toyoko Suzuki, Hideto Minami
Version undefined posted 04 March 2025
Posted
Mar 04, 2025
10.26434/chemrxiv-2025-bxmvx-v5
 
Category: Materials Chemistry
,
Working Paper
, Title:

A solvent selection framework for porous organic polymers

, Authors: Xue Fang, Ulzhalgas Karatayeva, John D. Worth, Merve Gumussoy Girgin, Safa A. Al Siyabi, Dauren Mukhanov, Ella M. Gale, Natalie Fey, Charl F. J. Faul
Version undefined posted 04 March 2025
Posted
Mar 04, 2025
10.26434/chemrxiv-2025-l90hb
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Visualization Analysis of Covalent and Noncovalent Interactions in Real Space

, Authors: Tian Lu
Version undefined posted 04 March 2025
Posted
Mar 04, 2025
10.26434/chemrxiv-2025-9t442
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Universally Accurate or Specifically Inadequate? Stress-testing General Purpose Machine Learning Interatomic Potentials

, Authors: Konstantin Jakob, Karsten Reuter, Johannes T. Margraf
Version undefined posted 04 March 2025
Posted
Mar 04, 2025
10.26434/chemrxiv-2025-tbhdk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Revisiting the Half-and-Half Functional

, Authors: Montgomery Gray, Aniket Mandal, John Herbert
Version undefined posted 04 March 2025
Posted
Mar 04, 2025
10.26434/chemrxiv-2025-3f3c7
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Frances Houle, Peter Agbo, Junko Yano
Version undefined posted 04 March 2025
Posted
Mar 04, 2025
10.26434/chemrxiv-2025-6vgg9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Concise Proof of the Triangle Inequality for the Tanimoto Distance and its Equality Conditions

, Authors: Xiuyuan Hu, Yang Zhao, Hao Zhang
Version undefined posted 04 March 2025
Posted
Mar 04, 2025
10.26434/chemrxiv-2025-jn8wb
 
Category: Physical Chemistry
,
Review
, Title:

The Unintentional Confusion Surrounding the Reference Scale in Electrochemistry

, Authors: Nicolas A. Ishiki
Version undefined posted 04 March 2025
Posted
Mar 04, 2025
10.26434/chemrxiv-2025-9rg6z
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Interaction between fluorescently labeled BMIPP skeleton,a long-chain fatty acid analog,and CD36 forcibly expressed in HEK293 cells

, Authors: Yasuhiro Hara, Ken-ichi Hirano
Version undefined posted 05 March 2025
Posted
Mar 05, 2025
10.26434/chemrxiv-2025-szqhk
 
Category: Chemical Engineering and Industrial Chemistry
,
Review
, Title:

Advances in the Physics and Computation of Compressible Liquid Transients

, Authors: Jishnu Chandran, Ashish Garg, Arun Govind Neelan, Risha Raju
Version undefined posted 05 March 2025
Posted
Mar 05, 2025
10.26434/chemrxiv-2025-hhj0t
 
Category: Catalysis
,
Working Paper
, Title:

Regioselective 1,2-Di(hetero)arylation of Activated and Unactivated Alkenes with (Hetero)aryl Chlorides

, Authors: Yingjun Lan, Siqi Xie, Bin Liu
Version undefined posted 05 March 2025
Posted
Mar 05, 2025
10.26434/chemrxiv-2025-nss12
 
Category: Nanoscience
,
Working Paper
, Title:

Effect of CuO Nanoparticles from Yerba Mate on Germination and Initial Growth of Lettuce and Tomato Seeds

, Authors: Juliana De Gregori da Rocha, Guilherme Almeida Garcia Rodrigues, Júlia Tirroni, Pedro Ezequiel Keller, Paulo Tamaso Mioto, Cíntia Soares, Natan Padoin, Humberto Gracher Riella
Version undefined posted 05 March 2025
Posted
Mar 05, 2025
10.26434/chemrxiv-2025-hv1zr
 
Category: Nanoscience
,
Working Paper
, Title:

Responsive Mn-Ferrite Nanoparticles for Multicolor Magnetic Particle Imaging, Sensing, and Reactive Oxygen Species Degradation

, Authors: Fabian Starsich, Julia Feye, Robert Niβler, Gabriela Da Silva Andre, Elena Totter, Konrad Scheffler, Florian Thieben, Erik Mayr, Jochen Franke, Tobias Knopp, Inge Herrmann
Version undefined posted 05 March 2025
Posted
Mar 05, 2025
10.26434/chemrxiv-2025-b676k
 
Category: Nanoscience
,
Working Paper
, Title:

Synthesis of Nanohydroxyapatite via Euclea natalensis-Mediated Precipitation for Enhanced Artemisinin Loading and Release

, Authors: Maria Fernanda Reyes Buendia, Domingos Lusitâneo Pier Macuvele, Humberto Gracher Riella, Cíntia Soares, Natan Padoin
Version undefined posted 05 March 2025
Posted
Mar 05, 2025
10.26434/chemrxiv-2025-jrprz
 
Category: Physical Chemistry
,
Working Paper
, Title:

Dissipative engineering of environments for optimized photo-oxidation suppression in organic chromophores

, Authors: Po-Chen Kuo, Shen-Liang Yang, Neill Lambert, Jhen-Dong Lin, Yi-Te Huang, Yueh-Nan Chen
Version undefined posted 05 March 2025
Posted
Mar 05, 2025
10.26434/chemrxiv-2025-592hr
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

13C Chemical Shift of N-Heterocyclic Carbenes in Coinage Metal (I) Complexes and Clusters: trans-Influence and Spin-Orbit Coupling

, Authors: Shahar Dery, Christian Ehinger, Jeremy Roudin, Yuya Kakiuchi, Domenico Gioffrè, Christophe Copéret
Version undefined posted 05 March 2025
Posted
Mar 05, 2025
10.26434/chemrxiv-2025-m1s9w
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

CovCIFDock: Covalent Docking with CIFDock and Hybrid QM/MM Minimizations

, Authors: Luke Warrensford, Amanda Rose Pittman, Steven Austin, H. Lee Woodcock
Version undefined posted 05 March 2025
Posted
Mar 05, 2025
10.26434/chemrxiv-2025-mcrsz
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Efficient g-C3N4/rGO as a Photo-Electro-Catalyst in a Metal-Free Electro-Fenton Process for the Removal of Levofloxacin

, Authors: Maryam Rahmani, Mohammad-Hossein Sarrafzadeh, Akram Hosseinian, Masoud Abdi
Version undefined posted 05 March 2025
Posted
Mar 05, 2025
10.26434/chemrxiv-2025-9n9b1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Generating Free-energy Landscapes and Mapping Conformational Transition Pathways from cryo-EM Images using a Deep Isometric Autoencoder

, Authors: Kimihiro Yamazaki, Mutsuyo Wada, Yuichiro Wada, Atsushi Tokuhisa, Kento Ohga, Akira Nakagawa, Yoshinobu Akinaga, Yoko Sasakura, Takashi Katoh, Shigeyuki Matsumoto, Yasushi Okuno
Version undefined posted 05 March 2025
Posted
Mar 05, 2025
10.26434/chemrxiv-2024-8t70s-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Citrus IntegroPectin: a computational insight

, Authors: Valeria Butera, Rosaria Ciriminna, Chiara Valenza, Giovanna Li Petri, Giuseppe Angellotti, Giampaolo Barone, Francesco Meneguzzo, Valentina Di Liberto, Angela Bonura, Mario Pagliaro
Version undefined posted 05 March 2025
Posted
Mar 05, 2025
10.26434/chemrxiv-2024-hs24g-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Cyanostar Synthesis on Large Scales in 2 Weeks and Small Scales in 2 Days

, Authors: Michaela Loveless, Amanda Morgan, Amar Flood
Version undefined posted 05 March 2025
Posted
Mar 05, 2025
10.26434/chemrxiv-2025-84xqs-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

High-affinity probes for androgen receptor imaging: from cells to whole-body fluorescent applications

, Authors: Saheed Ayodeji, Destina Unaegbu, Allison Ingman, Sheryl Roberts
Version undefined posted 05 March 2025
Posted
Mar 05, 2025
10.26434/chemrxiv-2025-40bvk-v2
 
Category: Catalysis
,
Working Paper
, Title:

Helical Polymer-Based Polycarboxylate as Chiral Ligands in Cu-Catalyzed Enantioselective Diels–Alder Reaction in Water

, Authors: Naoaki Kamiya, Takeshi Yamamoto, Michinori Suginome
Version undefined posted 05 March 2025
Posted
Mar 05, 2025
10.26434/chemrxiv-2025-j8jjk-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Unraveling the Surface Termination and Evolution of Topological Surface States for Electrocatalyst PtSn4 in Alkaline HER

, Authors: Guorong Weng, Anastassia N. Alexandrova
Version undefined posted 05 March 2025
Posted
Mar 05, 2025
10.26434/chemrxiv-2025-m3085-v2
 
Category: Materials Science
,
Working Paper
, Title:

3D-printable bilayer-stabilized jammed emulsions as scalable biological tissue mimics

, Authors: Aida Fica, McKayla Torbett, Samuel West, Malika Rao, Raman Dhiman, Jun Wang, Yang Gao, Yu-Ming Tu, Harekrushna Behera, Claude Roc, Kyler Grogan, Benjamin Keitz, Robert Hickey, Adrianne Rosales, Berkin Dortdivanlioglu, Stephen Sarles, Manish Kumar
Version undefined posted 05 March 2025
Posted
Mar 05, 2025
10.26434/chemrxiv-2025-xccxm-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Impact of lipid conjugation on the membrane selectivity of phospholipid sensors

, Authors: Jingyao You, Nian Kee Tan, Bilge Ercan, Katrina A. Jolliffe
Version undefined posted 05 March 2025
Posted
Mar 05, 2025
10.26434/chemrxiv-2025-1dv97
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Utilization of Synthetic Oxygen-Functionalized, Carboxylate-Rich Alicyclic Molecule Analogues in Liquid Chromatography and Tandem Mass Spectrometric Analysis of Dissolved Organic Matter

, Authors: Jeffrey Hawkes, Agnes Flygare, Lindon W. K. Moodie, Alexander Craig
Version undefined posted 05 March 2025
Posted
Mar 05, 2025
10.26434/chemrxiv-2025-3tlbz
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Investigating the Stability of Individual Carboxylate Rich Alicyclic Molecules Under Simulated Environmental Irradiation and Microbial Incubation Conditions

, Authors: Alexander Craig, Mahsa Norouzi, Paul Löffler, Foon Yin Lai, Rim Mtibaà, Eva Breyer, Federico Baltar, Lindon W. K. Moodie, Jeffrey A. Hawkes
Version undefined posted 05 March 2025
Posted
Mar 05, 2025
10.26434/chemrxiv-2025-3ndrr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

One-dimensional Metallicity and π-band Superconductivity in Rhodizonate Radical Pancakes

, Authors: Alvaro Lobato, Fernando Izquierdo, Martin Rahm
Version undefined posted 05 March 2025
Posted
Mar 05, 2025
10.26434/chemrxiv-2025-qnvbf
 
Category: Organic Chemistry
,
Working Paper
, Title:

Triplet state reactivity and long-lived room temperature phosphorescence of chalcones enabled by micelles

, Authors: Gianna Pölderl, Julian Kürschner, Fabio Rizzo, Line Dahl Næsborg
Version undefined posted 05 March 2025
Posted
Mar 05, 2025
10.26434/chemrxiv-2025-59f1j
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Towards a Global Model for Diabetic Kidney Disease Screening using ATR-FTIR

, Authors: Víctor Navarro-Esteve, Ángel Sánchez-Illana, José Pórtoles, María Marqués-Vidas, Josep Ventura-Gayete, Nuria Estañ Capell, Iris Viejo-Boyano, Francisco Valero-Mena, Antonio J. Sánchez-López, Bayden R. Wood, David Pérez-Guaita
Version undefined posted 05 March 2025
Posted
Mar 05, 2025
10.26434/chemrxiv-2025-pksq8
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Evaluating the performance and suitability of MIL-91(Ti) MOF for post-combustion carbon capture by vacuum pressure swing adsorption (VPSA)

, Authors: Shreenath Krishnamurthy, Nicolas Heymans, Mohammad Wahidduzzaman, Guillaume maurin, Shyamapada Nandi, Richard Blom, Marco Daturi, Debanjan Chakraborthy, Christian Serre, Georges Mouchaham, Guy De Weireld
Version undefined posted 05 March 2025
Posted
Mar 05, 2025
10.26434/chemrxiv-2025-0f2zg
 
Category: Physical Chemistry
,
Working Paper
, Title:

Amino acid appended supramolecular self-associating amphiphiles demonstrate dual activity against both MRSA and ovarian cancer

, Authors: Precious Popoola, Thomas Allam, Rebecca Lilley, Chandni Manwani, Olivia Keers, Junyang Tan, Kylie Yang, Yifan Long, Lisa White, Kira Hilton, Jennifer Rankin, Jennifer Baker, Charlotte Bennett, Hollie Wilson, Evelyn Morton, Alvaro Keskkula, J. Mark Sutton, Charlotte Hind, Michelle Garrett, Cally Haynes, Jennifer Hiscock
Version undefined posted 05 March 2025
Posted
Mar 05, 2025
10.26434/chemrxiv-2025-bjgl9
 
Category: Physical Chemistry
,
Working Paper
, Title:

Vibrational Partition Functions from Bond Order and Populations Relationships

, Authors: Barbaro Zulueta, John Keith
Version undefined posted 05 March 2025
Posted
Mar 05, 2025
10.26434/chemrxiv-2025-2950c
 
Category: Nanoscience
,
Working Paper
, Title:

Electrochemical Droplet Sculpturing of Short Carbon Fiber Nanotip Electrodes for Neurotransmitter Detection

, Authors: Yuanmo Wang, Pankaj Gupta, Ajay Pradhan, Raphaël Trouillon, Jörg Hanrieder, Henrik Zetterberg, Ann-Sofie Cans
Version undefined posted 05 March 2025
Posted
Mar 05, 2025
10.26434/chemrxiv-2025-x2vxc
 
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 05 March 2025
Posted
Mar 05, 2025
10.26434/chemrxiv-2025-4dncx
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Bonding of hydrogel to silicone elastomer using a self-healing hydrogel–elastomer two-phase material

, Authors: Tanima Bhowmick, Animangsu Ghatak
Version undefined posted 05 March 2025
Posted
Mar 05, 2025
10.26434/chemrxiv-2025-npw44
 
Category: Polymer Science
,
Working Paper
, Title:

Polyolefin Blends with Co-Continuous Architectures Enabled by Dynamic Covalent Crosslinking

, Authors: Eliza Neidhart, Stephanie Ribet, Taehyun Lee, Logan Kearney, Karen Bustillo, Mutian Hua, Colin Ophus, Erik Alexanian, Joanna Atkin, Brett Helms, Frank Leibfarth
Version undefined posted 05 March 2025
Posted
Mar 05, 2025
10.26434/chemrxiv-2025-qdxf2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13

, Authors: Oleksandra Herasymenko, Madhushika Silva, Abd Al-Aziz Abu-Saleh, Ayaz Ahmad, Jesus A. Alvarado-Huayhuaz, Oscar E. A. Arce, Roly J. Armstrong, Cheryl Arrowsmith, Kelly E. Bachta, Harmut Beck, Denes Berta, Mateusz K Bieniek, Vincent Blay, Albina Bolotokova, Philip E. Bourne, Marco Breznik, Peter J. Brown, Aaron D. G. Campbell, Emanuele Carosati, Irene Chau, Daniel J. Cole, Ben Cree, Wim Dehaen, Katrin Denzinger, Karina dos Santos Machado, Ian Dunn, Prasannavenkatesh Durai, Kristina Edfeldt, Aled Edwards, Darren Fayne, Kallie Friston, Pegah Ghiabi, Elisa Gibson, Judith Guenther, Anders Gunnarsson, Alexander Hillisch, Douglas R. Houston, Jan Halborg Jensen, Rachel J Harding, Kate S. Harris, Laurent Hoffer, Anders Hogner, Joshua T. Horton, Scott Houliston, Judd F. Hultquist, Ashley Hutchinson, John J. Irwin, Marko Jukič, Shubhangi Kandwal, Andrea Karlova, Vittorio L. Katis, Ryan P. Kich, Dmitri Kireev, David Koes, Nicole L. Inniss, Uta Lessel, Sijie Liu, Peter Loppnau, Wei Lu, Sam Martino, Miles McGibbon, Jens Meiler, Akhila Mettu, Sam Money-Kyrle, Rocco Moretti, Yurii S. Moroz, Charuvaka Muvva, Joseph A. Newman, Leon Obendorf, Brooks Paige, Amit Pandit, Keunwan Park, Sumera Perveen, Rachael Pirie, Gennady Poda, Mykola Protopopov, Vera Pütter, Federico Ricci, Natalie J. Roper, Edina Rosta, Margarita Rzhetskaya, Yogesh Sabnis, Karla J. F. Satchell, Frederico Schmitt Kremer, Thomas Scott, Almagul Seitova, Casper Steinmann, Valerij Talagayev, Olga O. Tarkhanova, Natalie J. Tatum, Dakota Treleaven, Adriano Velasque Werhli, W. Patrick Walters, Xiaowen Wang, Jude Wells, Geoffrey Wells, Yvonne Westermaier, Gerhard Wolber, Lars Wortmann, Jixian Zhang, Zheng Zhao, Shuangjia Zheng, Matthieu Schapira
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2025-8f0rq-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Introducing the “Adaptive Delocalization of Charges and Electrons via Dynamic Chemical Bonding” Theory, Chemistry Laws Governing Polyelectrolytes Self-organization in Biological Living Systems And Thermodynamic Behaviors in Synthetic Aqueous Solution

, Authors: Liuqun Gu
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2025-wdwsh
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

‘Direct-to-biology’ drives optimisation of a cell-active covalent inhibitor of WRN helicase

, Authors: Sam M. Rowe, Alan Price, Dennis J. Murphy, Jiarong Lin, Eldridge N. Nartey, Apirat Chaikuad, Kristen Wong, Joshua E. Cottom, Nestor O. Concha, Robert A. Reid, Eleanor R. Dickinson, Melanie Jundt, Kerstin Kammerer, Michael Steidel, Toby Mathieson, Thilo Werner, Emma K. Grant, Charlotte K. Stanborough, Maxime Rouah, Justyna Wojno-Picon, Peter Pogány, Jonathan Pettinger, Daniel J. Norman, Harry Wilders, Francesco Rianjongdee, Gilberto Valdes-Garcia, Neysa Nevins, Raynold Shenje, Reema K. Thalji, Chun-wa Chung, H. Christian Eberl, Gitte Neubauer, David House, Yanhua Rao, Michael P. Martino, Jacob T. Bush
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2025-tvdzn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Agonists and antagonists show different unbinding paths from the TLR8 receptor

, Authors: Valerij Talagayev, Gerhard Wolber, Ariane Nunes-Alves
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2025-n94jz
 
Category: Catalysis
,
Review
, Title:

Machine learning for the experimental and computational development of heterogeneous catalysis

, Authors: Carlota Bozal-Ginesta, Sergio Pablo-García, Changhyeok Choi, Albert Tarancón, Alán Aspuru-Guzik
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2025-6v1sf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Deciphering self-assembly mechanisms of IRMOF-n-inspired three-dimensional cubic-symmetry nanoporous crystals from multiscale simulations

, Authors: Katherine Ardila, Tsung-Wei Liu, Diego Gomez-Gualdron, Alexander Pak
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2025-qh8p1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Concise Synthesis of Fostriecin and Analogs through Late-Stage Chemoenzymatic Installation of Their Key Pharmacophores

, Authors: Yanlong Jiang, Xuerong Yu, Hans Renata
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2025-c4zc6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

RIGR: Resonance Invariant Graph Representation for Molecular Property Prediction

, Authors: Akshat Shirish Zalte, Hao-Wei Pang, Anna C Doner, William H. Green
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2025-qgfxp
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Magneto-Plasmonics-Enhanced Colorimetric Lateral Flow Immunoassay Using Magnetic-Gold Nanostars

, Authors: Supriya Atta, Taylor Thorsen, Yuanhao Zhao, Sebastian Sanchez, Haydon J. Hill, Vanessa K. Berner, Marcellene A. Gates-Hollingsworth, Jasmine Pramila Devadhasan, Alexander Jarrett Summers, Jian Gu, Douglas C. Montgomery, David P. AuCoin, Frederic Zenhausern, Tuan Vo-Dinh
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2025-nvjd7
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Enhancing PROTAC Ternary Complex Prediction with Ligand Information in AlphaFold 3

, Authors: Francisco Erazo, Nils Dunlop, Farzaneh Jalalypour, Rocío Mercado
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2025-gfd6c
 
Category: Physical Chemistry
,
Working Paper
, Title:

On the connection between the Exact Factorization and the Born-Huang representation of the molecular wavefunction

, Authors: Peter Schürger, Yorick Lassmann, Federica Agostini, Basile Curchod
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2024-1819d-v4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Temperature-Dependent Mechanical and Phase Behavior of Pulmonary Surfactant Monolayers Studied by Dissipative Particle Dynamics Modeling and Experiments

, Authors: Kolattukudy Santo, Monica Iepure, Jonathan Arrendondo, Younjin Min, Alexander Neimark
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2025-5rp46
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Chemically Synthesized Phosphorylated Ubiquitin Unlocks Parkin for Activation-Controlled PROTAC Platforms

, Authors: Fangdan Chen, Qing Zhan, Qian Qu, Siyi Cui, Man Pan, Yicheng Weng, Qingyun zheng, Honggang Hu, Yuanyuan Yu
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2025-nd6js
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Thorough Characterization of the Tellurocyanate Anion

, Authors: Hennes Günther, Florian Weigend, Xiulan Xie, Frank Tambornino
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2025-nw9dx
 
Category: Catalysis
,
Working Paper
, Title:

Roles of Sixth Bound Copper in Reductive Inactivation of Copper Efflux Oxidase

, Authors: Taiki Adachi, Toshitada Takei, Takumi Nishiyama, Kenji Kano, Satoshi Yamashita, Kunishige Kataoka, Keisei Sowa
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2025-8p9j3
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Investigating fine particulate matter transport in a multi-story house using low-cost sensor measurements and different modeling approaches

, Authors: Andrew B. Martin, Stephen M. Zimmerman, Liora Mael, Dustin Poppendieck, Delphine K. Farmer, Marina E. Vance
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2025-3x72f
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Influence of oxygen vacancies on the morphology of Ru10 clusters supported on TiO2

, Authors: Joshua SIMS, Carine Michel
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2025-s542m
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Photophysics of Resveratrol Derivatives for Singlet Oxygen Formation

, Authors: Mariana Yoshinaga, Josene M. Toldo, Willian R. Rocha, Mario Barbatti
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2025-dwlbl
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Copper transport across cell membranes by calix[4]arene-based cationophores leading to potent biological activity

, Authors: Nathan Renier, Gianluca Weyckmans Mele, Pierre Lelièvre, Mélanie Boeckstaens, Roy Lavendomme, Akin Aydogan, Yannick Dussein, Peggy Charbonnier, Laurens Puillet Anselme, Benoit Chovelon, Hiram Castillo-Michel, Nikolay Tumanov, Johan Wouters, Lucie Sancey, Benoit Busser, Anna Maria Marini, Giulia Veronesi, Ivan Jabin, Aurélien Deniaud, Hennie Valkenier
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2025-2z3pd
 
Category: Polymer Science
,
Working Paper
, Title:

Non-Amphiphilic Antimicrobial Polymers

, Authors: Alain M. Bapolisi, Anne-Catherine Lehnen, Martin Wolff, Jana Kramer, Sergio Kogikoski Jr., René Steinbrecher, Nicole Michler, Andreas Kiesow, Ilko Bald, Martina Obry, Sebastian Kersting, Till Stensitzki, Henrike Müller-Werkmeister, Meike N. Leiske, Salvatore Chiantia, Matthias Hartlieb
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2025-9d5s6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Novel Method to Simulate Molecular Collisions

, Authors: Ömer Özyıldırım
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2024-n31lx-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Determination of the experimental minimal formula of metal-organic frameworks

, Authors: Jikson Pulparayil Mathew, Charlotte Simms, David E. Salazar Marcano, Evert Dhaene, Tatjana N. Parac-Vogt, Jonathan De Roo
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2024-lrh78-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Yichi ZHANG, Ka Lok Chan, Fu Kit Sheong
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2023-gp81w-v4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Thiophosphate Bioisosteres of Inositol Hexakisphosphate Enhances Binding Affinity and Residence Time to Bacterial Virulence Factors.

, Authors: Rebecca Cummer, Garvit Bhatt, Lauren M. Finn, Bettina G. Keller, Bhushan Nagar, Bastien Castagner
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2024-5058z-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Evaluating Machine Learning Models for Molecular Property Prediction: Performance and Robustness on Out-of-Distribution Data

, Authors: Hosein Fooladi, Thi Ngoc Lan Vu, Johannes Kirchmair
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2025-g1vjf-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Quantum-Driven Amplification in Toroidal Graphene - From Theory to Industrial Validation

, Authors: Olga Meza, Soren Tallhem
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2025-zvx57-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A Rapid-heating Copper Block Reactor System for Improved Isothermal Kinetics of Polyethylene Pyrolysis

, Authors: Abdulrahman Alzailaie, Ibrahim Alshankiti, Mohammed Babkoor, Jason Loiland, Robert Schucker
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2024-2s6kk-v3
 
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 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2024-ngppg-v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Integration of Micro-encapsulated Phase Change Materials into Thin Coatings for a Passive Battery Thermal Management System

, Authors: Matthew J. Quarrell, Robert Batty, Alex R. Neale, Daniel H. S. Harvey, Dmitry Shchukin, Laurence J. Hardwick
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2025-djtpm
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Chroman Derivatives by Group Transposition and Atom Swap of 1-Tetralones. Single Atom Editing Enabled by Contractive Oxidation of Benzoxepine Silyl Ketene Acetals

, Authors: Viktoria Ikonnikova, Pavel Solyev, Amir Al Mufti, Kirill Kungurtsev, Alexander Korlyukov, Mikhail Baranov, Andrey Mikhaylov
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2025-pd06r
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and Physicochemical Properties of Functionalized cis-2-((Fluoro)alkyl)cyclobutanes

, Authors: Anton V. Chernykh, Oleksandr S. Liashuk, Kyrylo O. Kononenko, Artem Y. Michuda, Oleksandr S. Olifir, Dmytro Lesyk, Karina Turenko, Andrii V. Kozytskyi, Svitlana V. Shishkina, Petro Borysko, Serhiy V. Ryabukhin, Dmytro M. Volochnyuk, Oleksandr O. Grygorenko
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2025-5qf3p
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Concurrent processing of VQE-UCCSD calculations with the FMO scheme

, Authors: Hideo Doi, Kenji Sugisaki, Tatsuya Nakano, Takahiro Katagiri, Yuji Mochizuki
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2025-wxq8d
 
Category: Physical Chemistry
,
Working Paper
, Title:

High-resolution electron-multi-ion coincidence set-up for gas-phase experiments in the tender and hard X-ray range

, Authors: Edwin Kukk, Regis Vacheresse, Iyas Ismail, Tatiana Marchenko, Renaud Guillemin, Maria Novella Piancastelli, Marc Simon, Oksana TRAVNIKOVA
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2025-532p4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Kinetic selectivity in metal-organic framework chemical sensors

, Authors: Aleksander Matavž, Margot F. K. Verstreken, Leen Boullart, Max L. Tietze, Masaya Sugihara, Lars Heinke, Rob Ameloot
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2025-475td
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Detection and Analysis of Reactive Oxygen Species (ROS): Buffer Components Are Not Bystanders

, Authors: Shubham Bansal, Muskan Gori, Joanna Afokai Quaye, Giovanni Gadda, Binghe Wang
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2025-5m37d
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Photoaffinity Labeling Reveals a Role for the Unusual Triply Acylated Phospholipid N-Acylphosphatidylethanolamine in Lactate Homeostasis

, Authors: Din-Chi Chiu, Hening Lin, Jeremy M Baskin
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2025-j8nqz
 
Category: Organic Chemistry
,
Working Paper
, Title:

Advancing Dearomative Difluoromethylation of N-heterocycles and Pharmaceuticals

, Authors: Sandeep Kumawat, Tarun Bhatt, Kishore Natte
Version undefined posted 06 March 2025
Posted
Mar 06, 2025
10.26434/chemrxiv-2025-cdx1m
 
Category: Energy
,
Working Paper
, Title:

Deconvoluting Degradation Mechanisms in Anion Exchange Membrane Water Electrolysis using Operando X-ray Microtomography

, Authors: Iain Malone, Seçil Ünsal, Robert S. Young, Matthew P. Jones, Francesco Spanu, Shashidhara Marathe, Rhodri Jervis, Hugh G. C. Hamilton, Christopher M. Zalitis, Thomas S. Miller, Alexander J. E. Rettie
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-m29wv
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photolytic Access to Oxaspirodecanes and Chromenes from Vinyldiazo Ester Cycloaddition with p-Quinones. A Vinylcarbene is not Involved

, Authors: Soumen Biswas, Ramon Trevino, Seth Fremin, Luis Mario Sanchez-Palestino, Babu Raj Dhungana, Arka Porey, William Hughes, Hadi Arman, Oleg Larionov, Michael Doyle
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-m02hx
 
Category: Physical Chemistry
,
Working Paper
, Title:

Impact of pH-gradients on the proton uptake rate of cytochrome c oxidase

, Authors: Stephan Block, Katharina Gloria Hugentobler, Mariona Bonas Vera, Joachim Heberle, Ramona Schlesinger
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-z9d01
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Electronic Consequences of the Formation of Local Tilting in Halide Perovskites

, Authors: Young-Kwang Jung, Milos Dubajic, Samuel D. Stranks
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-bm20w
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Engineering antisense oligonucleotides for targeted mRNA degradation through lysosomal trafficking

, Authors: Disha Kashyap, Thomas Milne, Michael Booth
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-jzgrj
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

The 1.5 um Band of Cyanoacetylene as a Spectroscopic Target in the Hunt for Prebiotic Molecules

, Authors: Thomas Howard, Sanjana Maheshwari, Grace Yeh, Shannon Ganley, Leah Dodson
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-v3blc
 
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 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-g0lg7
 
Category: Physical Chemistry
,
Working Paper
, Title:

Design of Light Driven Hole Bifurcating Proteins

, Authors: Xiao Huang, Jonathon Yuly, Peng Zhang, William DeGrado, Michael Therien, David Beratan
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-7j16n
 
Category: Organic Chemistry
,
Working Paper
, Title:

Mo-Catalyzed Asymmetric Allylic Alkylation Enabling the Con-struction of Highly Enantioenriched 1,4-Dicarbonyl Scaffolds

, Authors: Farbod A. Moghadam, Chloe S. Cerione, Brian M. Stoltz
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-41644
 
Category: Polymer Science
,
Working Paper
, Title:

Spontaneous Trisulfide Metathesis in Polar Aprotic Solvents

, Authors: Harshal Patel, Alfrets Tikoalu, James Smith, Zhipeng Pei, Ryan Shapter, Samuel Tonkin, Peiyao Yan, Witold Bloch, Martin Johnston, Jeffrey Harmer, Christopher Gibson, Michael Perkins, Tom Hasell, Michelle Coote, Zhongfan Jia, Justin Chalker
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-fnhdd
 
Category: Organic Chemistry
,
Working Paper
, Title:

MERMaid: Universal multimodal mining of chemical reactions from PDFs using vision-language models

, Authors: Shi Xuan Leong, Sergio Pablo-García, Brandon Wong, Alán Aspuru-Guzik
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-8z6h2
 
Category: Polymer Science
,
Working Paper
, Title:

Stable, bioactive hydrogel coating on silicone surfaces for non-invasive decontamination via photochemical treatment

, Authors: Romina Berger, Alina Rahtz, Alexander Schweigerdt, Andrea Cosimi, Daniel Stöbener, Wibke Dempwolf, Henning Menzel, Sonja Johannsmeier, Marie Weinhart
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-7b7rl
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Electro-Inductive Control of Phosphorescence: Voltage Changes the Emission of Molecules Immobilized on Electrodes

, Authors: Eunji Lee, Steven Terhorst, Nikita M. Ankudinov, Joonghyuk Kim, Hyeonho Choi, Mu-Hyun Baik
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-ddnb3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Identifying Potential Missteps of Machine Learning in Molecular Chemistry

, Authors: Anastasiia Smirnova, Artem Mitrofanov
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-csjff
 
Category: Analytical Chemistry
,
Working Paper
, Title:

From Spectra to Structure: AI-Powered 31P-NMR Interpretation

, Authors: Marvin Alberts, Nina Hartrampf, Teodoro Laino
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-5bd0b
 
Category: Energy
,
Working Paper
, Title:

Highly Disordered Nanoporous Carbons for Enhanced Energy Storage in Supercapacitors

, Authors: Xinyu Liu, Robert Hunter, Zhen Xu, El Hassane Lahrar, Céline Merlet, Clare Grey, Maria-Magdalena Titirici, Alexander Forse
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-4wvlj
 
Category: Organic Chemistry
,
Working Paper
, Title:

Substituent effects of fluorinated bambusurils on their anion transport

, Authors: Matúš Chvojka, Vladimír Šindelář, Hennie Valkenier
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-x1zq1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Bond Capacity Electronegativity Equilibration Charge Model (EEQBC) for the Elements Z=1–103

, Authors: Thomas Froitzheim, Marcel Müller, Andreas Hansen, Stefan Grimme
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-1nxwg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Fine-tuning of physicochemical properties of 3,3-disubstituted oxetanes on the building blocks level

, Authors: Eduard Litskan, Serhii Lynnyk, Roman Shypov, Bohdan Vashchenko, Anastasiia Hoida, Oleksii Klymenko-Ulianov, Alina Gorlova, Dmitry Granat, Oleksandr Grygorenko, Dmytro Volochnyuk, Serhiy Ryabukhin
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-6gxq5
 
Category: Polymer Science
,
Working Paper
, Title:

Upcycling Waste Polyoxymethylene to Value-added Chemicals Using Reusable Polymeric Acid Catalysts at ppm Levels

, Authors: Abhijit Sen, Yoichi M. A. Yamada
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-fv7hk
 
Category: Catalysis
,
Working Paper
, Title:

A General Platform for Cu(II)-Catalyzed Hydrofunctionalization of Unactivated Alkynes via π-Lewis Acid Activation

, Authors: Juntao Sun, Thomas Tugwell, Mithun Madhusudhanan, Letian Xu, Shenghua Yang, Peng Liu, Keary Engle
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-pmqhx
 
Category: Energy
,
Working Paper
, Title:

Efficient Ethane Production via SnCl4 Lewis Acid-Enhanced CO2 Electroreduction in a Flow Cell Electrolyser

, Authors: Sankeerthana Bellamkonda, Ian Brewis, Venkateswar Rao Gedela, Rana Shahzad, Mohamed Mamlouk, Shahid Rasul
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-8fvxq
 
Category: Physical Chemistry
,
Working Paper
, Title:

Direct Observation of Triplet-Triplet Energy Transfer Between C-Nucleotides of Thioxanthone and Naphthalene in DNA

, Authors: Sebastian Häcker, Till J. B. Zähringer, Hans-Achim Wagenknecht, Christoph Kerzig
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-nrzhp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational design of B,N-substituted graphene ribbons exhibiting quasi-degenerate S1 and T1 states and high fluorescence rates

, Authors: Andrzej L. Sobolewski, Magdalena W. Duszka, Wolfgang Domcke
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-r9g1p
 
Category: Nanoscience
,
Working Paper
, Title:

Light-triggered quenching of the 19F-MRI signal from micelle-encapsulated PERFECTA

, Authors: Claire Leterrier, Sébastien Mériaux, Edmond Gravel, Eric Doris
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-g6lr3
 
Category: Materials Science
,
Working Paper
, Title:

Scalable Synthesis of MXene Nanoscrolls

, Authors: Teng Zhang, Benjamin Chacon, Danzhen Zhang, Aidan Cotton, Yihui Zhang, Yuan Zhang, Stefano Ippolito, Francesca Urban, Tetiana Parker, Lingyi Bi, Kateryna Shevchuk, Kyle Matthews, Eric A. Stach, Yury Gogotsi
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-z9424
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Water-Soluble Integral Membrane Protein Nanoparticles

, Authors: Ricardo Capone, James Hutchison, Amanda Cao, Geoffrey Li, James Hayes, Oliver Chalkley, Michael Goodman, Manuel Castro, William Weeks, Sivaraja Vaithiyalingam, Qiangjun Zhou, Charles Sanders, Lauren Buchanan
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-nkgp3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Off-equilibrium reactivity of boron-enriched metal diboride surfaces in electro-reduction conditions

, Authors: Zisheng Zhang, Frank Abild-Pedersen
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-77q13
 
Category: Physical Chemistry
,
Working Paper
, Title:

Solvent Reorganization in Stabilized Protein-Polymer Conjugates Visualized by 2D IR and NMR Spectroscopy

, Authors: Raiza Maia, Xiaobing Chen, Emma Mulry, Matthew Eddy, Carlos Baiz
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-sk9mk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective Michael Spirocyclization of Palladium Enolates.

, Authors: Christian S. Strong, Peng-Jui Chen, Sanzhar Bissenali, William A. Goddard III, Brian M. Stoltz
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-59lfh
 
Category: Organic Chemistry
,
Working Paper
, Title:

High Triplet Energy Iridium(III) NHC Complexes as Photocatalysts

, Authors: Máire Griffin, Eli Zysman-Colman
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-t373h
 
Category: Catalysis
,
Working Paper
, Title:

Novel iPrRu-MACHO Salts: Synthesis and Catalytic Applications with Diverse H-trans Ligands

, Authors: Tu Anh Tran, Valeria Nori, Alexander Tobias Nikol, Andreas Schoeler, Mathias Thor Nielsen, Mike Steffen Bernhard Jørgensen, René Wugt Larsen, Martin Nielsen
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-zm61f
 
Category: Materials Chemistry
,
Working Paper
, Title:

Mechanochemical Solid Form Screening of Zeolitic Imidazolate Frameworks using Structure-Directing Liquid Additives

, Authors: Ivana Brekalo, Katarina Lisac, Joseph R. Ramirez, Petra Pongrac, Yizhi Xu, Michael Ferguson, Joseph M. Marrett, Mihails Arhangelskis, Tomislav Friščić, K. Travis Holman
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-65t1h
 
Category: Organic Chemistry
,
Working Paper
, Title:

Near-Infrared-Activated Photocages Made to Order: Late-Stage Caging Protocol

, Authors: Marina Russo, Dominika Zielinska, Katarzyna Hanc, Andrea Ramundo, Delia Meier, Attila Szabo, Peter Stacko
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2024-2t8hw-v2
 
Category: Catalysis
,
Working Paper
, Title:

Catalyst Phylogenetic Tree: A Visualization Tool for Exploring Catalyst Research and Development from Tabular Data

, Authors: Sunao Nakanowatari, Toshiaki Taniike
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-jr3p6-v2
 
Category: Materials Science
,
Working Paper
, Title:

Planar [Cu–S]–Organic Framework for Selective and Low-Overpotential CO2–to–Formate Reduction

, Authors: Khatereh Roohi, Mohammad Soleimani, Nabil Khossossi, Stefano Canossa, Ali Kosari, Seyedamirhossein Mohseni Armaki, Majid Ahmadi, Ewout van der Veer, Mahinder Ramdin, Praasanth Ravi Anusuyadevi, Prasad Gonugunta, Arjan Mol, Poulumi Dey, Peyman Taheri
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2024-trn26-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accurate Free Energy Calculation via Multiscale Simulations Driven by Hybrid Machine Learning and Molecular Mechanics Potentials

, Authors: Xujian Wang, Xiongwu Wu, Bernard Brooks, Junmei Wang
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2024-zq975-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular Simulations driven Identification of Natural Compounds as Marburg Virus VP35 Inhibitors

, Authors: Seraphin Benjamin Ngachilindi Mbeket, Jean Jules Fifen, Fidele Ntie-Kang, Jeanet Conradie
Version undefined posted 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-qlt3m-v2
 
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 07 March 2025
Posted
Mar 07, 2025
10.26434/chemrxiv-2025-ct5k8
 
Category: Organic Chemistry
,
Working Paper
, Title:

CBRdb: A Curated Biochemical Reaction Database for Precise Biochemical Reaction Analysis

, Authors: Louie Slocombe, Camerian Millsaps, Kamesh Narasimhan, Sara Walker
Version undefined posted 08 March 2025
Posted
Mar 08, 2025
10.26434/chemrxiv-2025-c23c9
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Data Set of Plausible Proton Transfer Steps For Arrow-Pushing Mechanisms

, Authors: Alexander Dashuta, Ryan Miller, Pierre Baldi, Thomas Sander, David Van Vranken
Version undefined posted 08 March 2025
Posted
Mar 08, 2025
10.26434/chemrxiv-2025-64lbf
 
Category: Physical Chemistry
,
Working Paper
, Title:

Oxygen reduction reaction on Mn-doped Cu Oxide Electrodes

, Authors: Sekhar Biswal, chinmoy ranjan
Version undefined posted 08 March 2025
Posted
Mar 08, 2025
10.26434/chemrxiv-2025-j4d6s
 
Category: Catalysis
,
Working Paper
, Title:

Oxygen reduction reaction on Fe doped Cu oxide electrodes

, Authors: Sekhar Biswal, Chinmoy Ranjan
Version undefined posted 08 March 2025
Posted
Mar 08, 2025
10.26434/chemrxiv-2025-tdfs3
 
Category: Catalysis
,
Working Paper
, Title:

Polaronic competition triggers the H2O2 evolution on perovskite oxides during water oxidation

, Authors: Mohsen Sotoudeh, Axel Groß
Version undefined posted 10 March 2025
Posted
Mar 10, 2025
10.26434/chemrxiv-2025-rr2nh
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Machine Learning-Based Retention Time Prediction Tool for Routine LC-MS Data Analysis

, Authors: Sofiia A. Dymura, Oleksandr O. Viniichuk, Kostiantyn P. Melnykov, Dmytro S. Radchenko, Oleksandr O. Grygorenko
Version undefined posted 10 March 2025
Posted
Mar 10, 2025
10.26434/chemrxiv-2025-0rplb
 
Category: Materials Chemistry
,
Working Paper
, Title:

Reversible Electron-responsive Self-Assembly of a Supramolecular Gel Network

, Authors: Vivien Andrieux, Rémi Savin, Julien Bauland, Floris Chevallier, Thomas Gibaud, Denis Frath, Christophe Bucher
Version undefined posted 10 March 2025
Posted
Mar 10, 2025
10.26434/chemrxiv-2025-x8tzc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Development of a Transferable Density FunctionalTight Binding Model for Organic Molecules at the Water/Platinum Interface

, Authors: Qing Wang, Mingjun Gu, Carine Michel, Nir Goldman, Thomas Niehaus, Stephan N. Steinmann
Version undefined posted 10 March 2025
Posted
Mar 10, 2025
10.26434/chemrxiv-2025-8bj28
 
Category: Physical Chemistry
,
Working Paper
, Title:

Amplifying Interfacial Capacitance Through Underpotential Deposition in Salt-in-Ionic Liquid Electrolytes

, Authors: Jack McAlpine, Hrishikesh Tupkar, Sila Alemdar, Adrian Gonzalez-Marcano, Jack Verich, Matthew A. Gebbie
Version undefined posted 10 March 2025
Posted
Mar 10, 2025
10.26434/chemrxiv-2025-g9h10
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Bridging the Gap Between Osmotic and Crystalline Swelling in Smectites Clays Minerals

, Authors: Claire Hotton, Thomas Bizien, Cyrille Hamon, Eric Ferrage, Erwan Paineau
Version undefined posted 10 March 2025
Posted
Mar 10, 2025
10.26434/chemrxiv-2025-fgmbq
 
Category: Physical Chemistry
,
Working Paper
, Title:

Dynamics and structural responses to cis-trans isomerization in bacterial lipid bilayers

, Authors: Saad Raza, Majid Jafari, Troy Sievertsen, Josh Vermaas
Version undefined posted 10 March 2025
Posted
Mar 10, 2025
10.26434/chemrxiv-2025-jm423
 
Category: Materials Chemistry
,
Working Paper
, Title:

Diamondiyne: A 3D carbon allotrope with mixed valence hybridization

, Authors: Yizhou Yang, Jie Xu, Yanyan Chen, Yu Xia, Clara Schäfer, Martin Ratsch, Martin Rahm, Tom Willhammar, Karl Börjesson
Version undefined posted 10 March 2025
Posted
Mar 10, 2025
10.26434/chemrxiv-2025-1b0mv
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

A Perspective Marking 20 Years of Using Permutationally Invariant Polynomials for Molecular Potentials

, Authors: Joel Bowman, Chen Qu, Riccardo Conte, Apurba Nandi, Paul Houston, Qi Yu
Version undefined posted 10 March 2025
Posted
Mar 10, 2025
10.26434/chemrxiv-2025-v14p7
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Controlled Formation of DNA Condensates as Artificial Nuclei in Monodisperse Giant Vesicles

, Authors: Ryotaro Yoneyama, Naoya Morikawa, Ryota Ushiyama, Tomoya Maruyama, Reiko Sato, Mamiko Tsugane, Masahiro Takinoue, Hiroaki Suzuki
Version undefined posted 10 March 2025
Posted
Mar 10, 2025
10.26434/chemrxiv-2025-z97l3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery of a CNS active GSK3 degrader using orthogonally reactive linker screening

, Authors: Andreas Holmqvist, Nur Mehpare Kocaturk, Christina Duncan, Jennifer Riley, Steve Baginski, Graham Marsh, Joel Cresser-Brown, Hannah Maple, Kristiina Juvonen, Nicola Morrice, Calum Sutherland, Kevin Read, William Farnaby
Version undefined posted 10 March 2025
Posted
Mar 10, 2025
10.26434/chemrxiv-2025-nq14w
 
Category: Catalysis
,
Working Paper
, Title:

PCET beyond Simple pKa-Related Base Effects: Unlocking Inaccessible Substrates for Direct Intermolecular Photocatalytic Ring-Opening Remote Alkylative C-C Functionalization of Cycloalkanols

, Authors: Michael Klimkait, Nele Berg, Ruth Gschwind, Kirsten Zeitler
Version undefined posted 10 March 2025
Posted
Mar 10, 2025
10.26434/chemrxiv-2025-j62j0
 
Category: Physical Chemistry
,
Working Paper
, Title:

pH dependent ultrafast photodynamics of p-hydroxyphenacyl: Deprotonation accelerates the photo-uncaging reaction

, Authors: Yannik Pfeifer, Till Stensitzki, Jakub Dostal, Evgenii Titov, Miroslav Kloz, Peter Saalfrank, Henrike Müller-Werkmeister
Version undefined posted 10 March 2025
Posted
Mar 10, 2025
10.26434/chemrxiv-2025-jts8q
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

When Theory Came First: A Review of Theoretical Chemical Predictions Ahead of Experiments

, Authors: Mario Barbatti
Version undefined posted 10 March 2025
Posted
Mar 10, 2025
10.26434/chemrxiv-2025-gn7lm-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Tethered Aza-Wacker Cyclization Reactions with Unusual N-Alkoxy Carbamates

, Authors: Shyam Sathyamoorthi, Appasaheb Nirpal, Dnyaneshwar Gorve, Raju Silver, Steven Kelley
Version undefined posted 10 March 2025
Posted
Mar 10, 2025
10.26434/chemrxiv-2025-kj0ls-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Alternating Current Voltammetry: Predicting and Visualizing Harmonics

, Authors: Chase Bruggeman
Version undefined posted 10 March 2025
Posted
Mar 10, 2025
10.26434/chemrxiv-2024-t88r2-v6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Investigating Cavity Quantum Electrodynamics-Enabled Endo/Exo- Selectivities in a Diels-Alder Reaction

, Authors: Jialong Wang, Braden Weight, Pengfei Huo
Version undefined posted 10 March 2025
Posted
Mar 10, 2025
10.26434/chemrxiv-2024-6xsr6-v4
 
Category: Chemical Education
,
Working Paper
, Title:

Teaching the concepts of Donnan potential and liquid-junction potential by evaluating homemade pH and ion-sensitive probes constructed using commercial ion-exchange membranes and reference electrodes

, Authors: William Gaieck, Anni Zhang, Ashley Sabatose, Madison Ngo, Eric Schwartz, William White, Simon Luo, Leanna Schulte, Yixian Wang, Shane Ardo
Version undefined posted 10 March 2025
Posted
Mar 10, 2025
10.26434/chemrxiv-2024-hxgnv-v2
 
Category: Catalysis
,
Working Paper
, Title:

Indium(III)-Catalysed [3+2] Annulation Reaction of Alkenes with α,β-Unsaturated Keto-Carboxylic Acid Derivatives for the Synthesis of γ-Butyrolactones

, Authors: Gnanaprakasam Boopathy, Nirmala Mohanta, Somnath Ghosh, Mallika Swaminathan, Nilima Priyadarshini Mishra
Version undefined posted 10 March 2025
Posted
Mar 10, 2025
10.26434/chemrxiv-2023-42f96-v2
 
Category: Catalysis
,
Working Paper
, Title:

Reaction Network of CO₂ Hydrogenation into C1-2 Oxygenates and Its BEP Relationships

, Authors: Mikhail Polynski, Sergey Kozlov
Version undefined posted 10 March 2025
Posted
Mar 10, 2025
10.26434/chemrxiv-2025-pxps4-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of a high explosive heat compound: 3,4-bis(5-(trinitromethyl)-1,2,4-oxadiazol-3-yl)-1,2,5-oxadiazole 2-oxide

, Authors: Yu-cong Chen, Ye Xiong, Junyuan He, Tao Li, Qiong Yu, Wenbin Yi
Version undefined posted 10 March 2025
Posted
Mar 10, 2025
10.26434/chemrxiv-2024-9d5r4-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An efficient exciton coupling scheme based on simplified time-dependent density functional theory

, Authors: Mike Pauls, Jan Kubelka, Francesca Plückhahn, Christoph Bannwarth
Version undefined posted 10 March 2025
Posted
Mar 10, 2025
10.26434/chemrxiv-2025-d623q-v2
 
Category: Materials Science
,
Working Paper
, Title:

Bubble Printing of Anisotropic Clay Nanotubes

, Authors: Claire Hotton, Erwan Paineau, Eric H. Hill
Version undefined posted 10 March 2025
Posted
Mar 10, 2025
10.26434/chemrxiv-2025-vz606
 
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 10 March 2025
Posted
Mar 10, 2025
10.26434/chemrxiv-2025-79sw7
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Vibration-Induced Emission-Based Ratiometric Sensor For Detection Of Anions In Aqueous Solution

, Authors: Stephen M. Butler, Nikki A Tzioumis, Katrina A Jolliffe
Version undefined posted 10 March 2025
Posted
Mar 10, 2025
10.26434/chemrxiv-2025-jcfn4
 
Category: Materials Science
,
Working Paper
, Title:

Role of electrolyte concentration on reversible Al3+ ion intercalation in graphene mediated anatase Titanium dioxide.

, Authors: Homen Lahan, Ravi Kumar, Nishchith B S
Version undefined posted 10 March 2025
Posted
Mar 10, 2025
10.26434/chemrxiv-2025-n1zhn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Unexpected Reactivity of C4-Bromopyrazolyl-α-aminonitrile

, Authors: Harshit Arora, Tetiana Zubatyuk, Guang Yang, Olexandr Isayev, Gaurav Chopra
Version undefined posted 10 March 2025
Posted
Mar 10, 2025
10.26434/chemrxiv-2025-t1jpn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Nickel-Photocatalytic Decarboxylative Oxidation of Mandelic Acids

, Authors: Ning Wei, Sebastian B. Beil
Version undefined posted 10 March 2025
Posted
Mar 10, 2025
10.26434/chemrxiv-2025-q2pz8
 
Category: Nanoscience
,
Working Paper
, Title:

Does nanoscience need a standarized protocol?

, Authors: Marek Grzelczak
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-k5mnj
 
Category: Materials Science
,
Working Paper
, Title:

OptiDots_v1.0: A Comprehensive Database for Machine Learning-Driven Optimization of Green Synthesis Carbon Dots

, Authors: Kelvin Goularte dos Santos, Humberto Gracher Riella, Cíntia Soares, Natan Padoin
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-2p16l
 
Category: Catalysis
,
Working Paper
, Title:

Lignin-derived methoxyterephthalates for performance-advantaged polymers and plasticizers

, Authors: Gloria Rosetto, Katherine A. Chism, Luana Cardinale, Daria Lazarenko, Julia B. Curley, Kevin M. Wernke, Levi J. Hamernik, Clarissa Lincoln, Stefan J. Haugen, Kelsey J. Ramirez, Mikhail O. Konev, Xuan Liu, Brandon C. Knott, Nicholas A. Rorrer, Shannon S. Stahl, Gregg T. Beckham
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-bglsm
 
Category: Materials Science
,
Working Paper
, Title:

Facile preparation of transparent, structurally robust, fire-resistant NaBH4-modified alkaline lignin/CNF film for active packaging

, Authors: LIU XIAOGANG, Zeng ShiYi, Li Jing, Gao WenHua, Tong Xin, Guo DaLiang, Chen XiaoHong, Yuan TianZhong, Sha LiZheng
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-k8t91
 
Category: Energy
,
Working Paper
, Title:

A Novel Photo-Assisted Water Splitting Energy Storage System Based on Polythiophene

, Authors: Qinming Zhang, Weiwei Liu, Jue Wang, Guofan Wang, Yuxuan Wang, Zhaojun Xie, Zhen Zhou
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-00gx4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Examining Solvents for 2,3-Butanediol Extraction From Water Using Molecular Modeling and Machine Learning

, Authors: Brett Smith, Haiyi Wu, Difan Zhang, Vassiliki-Alexandra Glezakou
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-v4s3t
 
Category: Catalysis
,
Working Paper
, Title:

Year-Long and Air Stable Radical Anion/Dianion Systems for Stereoselective (E)-Enenitrile Synthesis

, Authors: TARUN KUMAR DINDA, Prasenjit Mal
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-xj6dz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

HADDOCK-Guided Modeling and Molecular Simulations of Cereblon-Based Ternary Complexes: Development of novel PROTACs for Ataxia telangiectasia and RAD3-Related (ATR) kinase

, Authors: Anne-Christin Sarnow, Husam Nassar, Abdallah Alfayomy, Dina Robaa, Wolfgang Sippl
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-x1982
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Enzymatic Crosslinking of Polyelectrolyte Complexes Produces Strong, Reconstitutable Biomedical Adhesives

, Authors: Tanmay Dutta, Bhanwar Lal, Drishya Vats, Roop Singh Lodhi, Paramita Das, Debasis Nayak, Aasheesh Srivastava
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-txdbz
 
Category: Organic Chemistry
,
Working Paper
, Title:

Traceless Aminoalkyl Radical-Induced Halogen-Atom Transfer for Minisci Reactions

, Authors: Jin-Song Huang, Zhi-Hui Wang, Xue-Ting Li, Shi-Yu Guo, Xu-Liang Jiang, Qing-An Chen
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-c7gh2
 
Category: Materials Science
,
Working Paper
, Title:

Unlocking Dual Functionality in Triazine-Based Emitters: Synergistic Enhancement of Two-Photon Absorption and TADF-OLED Performance with Electron-Withdrawing Substituents

, Authors: Youhei Chitose, Gomathi Vinayakam Mageswari, Ryota Zenke, Toshiharu Ide, Shintaro Kohata, Ja-Hon Lin, Youichi Tsuchiya, Chihaya Adachi
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-8t4c7
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Ion-pairing hydrophilic interaction chromatography for impurity profiling of therapeutic phosphorothioated oligonucleotides

, Authors: Luca Tutiš, Paul Ferguson, David Benstead, Adrian Clarke, Carl Heatherington, Chris Gripton, Christina Vanhinsbergh, Govert Somsen, Andrea Gargano
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-5lr0k
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

DNA-programmable Protein Degradation: Dynamic Control of PROTAC Activity via DNA Hybridization and Strand Displacement

, Authors: Disha Kashyap, Thomas Milne, Michael Booth
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-x4m7p
 
Category: Catalysis
,
Working Paper
, Title:

π-π Interactions supporting outer-sphere hydride transfer – A new direction in metal-ligand cooperativity

, Authors: Ashu Singh, Vishal Jaiswal, Shilpi Misra, Amrendra K. Singh
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-8jrzf
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electrochemical CO2 capture, release and reduction by a benzothiadiazole molecule with multiple redox states

, Authors: Martin Axelsson, Carlos Enrique Torres-Mendez, Mun Hon Cheah, Haining Tian
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-xxd9x
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Structural transitions at the bilayer graphene–methanol interface from ab initio molecular dynamics

, Authors: Flavio Siro Brigiano, Thomas Thevenet, Alexis Markovits, Julia Contreras Garcia, Alfonso San Miguel, Fabio Pietrucci
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-5k8qx
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Novel Tacrine-Based Compounds: Bridging Cholinesterase Inhibition and NMDAR Antagonism

, Authors: Barbora Svobodova, Zuzana Moravcova, Anna Misiachna, Gabriela Novakova, Ales Marek, Vladimir Finger, Jitka Odvarkova, Jaroslav Pejchal, Jana Karasova Zdarova, Jakub Netolicky, Marek Ladislav, Martina Hrabinova, Ales Sorf, Lubica Muckova, Lenka Fikejzlova, Marketa Benkova, Martin Novak, Lukas Prchal, Jan Capek, Jiri Handl, Tomas Rousar, Katarzyna Ewa Greber, Krzesimir Ciura, Martin Horak, Ondrej Soukup, Jan Korabecny
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-75581
 
Category: Materials Science
,
Working Paper
, Title:

An Equilibrium Rotator Glass for Long-Ranged Repulsive Colloidal Rods

, Authors: Thijs Herman Besseling, Berend Van der Meer, Bing Liu, Laura Filion, Arnout Imhof, Alfons van Blaaderen
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-59zn3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Nonpolar C-H Bond Activation by Multi-Site Concerted Electron-Proton Transfer for Electrochemical Dimerization of β-Ketoester

, Authors: Salman Ahsan, Monosij Nandy, Shivani Ahlawat, Souvik Pal, Alakesh Bisai, Amit Paul
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-h1cdq
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Towards assay-aware bioactivity model(er)s: getting a grip on biological context

, Authors: Linde Schoenmaker, Enzo G. Sastrokarijo, Laura H. Heitman, Joost B. Beltman, Willem Jespers, Gerard J.P. van Westen
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-vnd2c
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Localized Active Space State Interaction Singles

, Authors: Matthew Hermes, Jangid Bhavnesh, Valay Agarawal, Laura Gagliardi
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-9n73m
 
Category: Chemical Education
,
Working Paper
, Title:

eChem: Accelerated method development in quantum chemistry with notebooks

, Authors: Manuel Hodecker, Patrick Norman, Iulia Emilia Brumboiu
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-x0csm
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Biofabrics from Sodium Alginate

, Authors: Mohammad Farhan, Syed Rahmathullah Hussaini, Affan Mohammed, Neelesh Gokuldas, Naresh Subramanian
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2023-fdjbl-v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Mechanism of DNA Chemical Denaturation

, Authors: Daniel Ostrovsky, Mikhail Ostrovsky
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2024-gstxb-v4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predicting Solubility and Size-Exclusivity Towards the Rational Design of Porous Liquid Solutions

, Authors: Austin Mroz, Benjamin Egleston, James Sherwood, Ruby Morel, Kim Jelfs, Rebecca Greenaway
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-cxwjt-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Unleashing the power of machine learning in nanomedicine formulation development

, Authors: Thomas Lee Moore, Cristiano Pesce, Antonietta Greco, Claudia Pisante, Greta Avancini, Valentina Di Francesco, Paolo Decuzzi
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-2lb14-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Florian M. Dietrich, Matteo Salvalaglio
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-g6q8f-v2
 
Category: Energy
,
Working Paper
, Title:

Beyond Lithium Lanthanum Titanate: Toward Metal-Stable Perovskite Electrolytes

, Authors: Ahmed Biby, Basant Ali, Charles Musgrave
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-t9njm-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Efficient Hot Thermal Carrier Transfer in Plasmonic Metal Oxide Nanocrystals

, Authors: Sara Russo, Lauren Cisneros, Brandon Reynolds, Matthew Crane
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-dr2nj
 
Category: Materials Science
,
Working Paper
, Title:

Engineering Shootable Mycelium-Based Composites (MBCs) as Living Building Materials by Modification and Application of Psyllium Husk Gel

, Authors: Xue Brenda Bai, Ellen W. van Wijngaarden, Meredith N. Silberstein, Marta H. Wisniewska
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-tpfff
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Framework for De novo Sequencing of Peptide Mixtures via Network Analysis and Two-Dimensional Tandem Mass Spectrometry

, Authors: MyPhuong Le, Yu Zhu, Eric Dziekonski, Dylan Holden, David Gleich, R. Graham Cooks
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-83d8x
 
Category: Physical Chemistry
,
Working Paper
, Title:

Expanding Cluster, Enhancing Adsorption: Investigating the Role of Electrostatic Configurations on Water Vapor Adsorption in Idealized Nanoporous Materials

, Authors: Krishnendu Mukherjee, McKayla Zastrow, Yamil Colón
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-9w4ss
 
Category: Energy
,
Working Paper
, Title:

Repulsive anode interface for high-energy and safe lithium metal batteries

, Authors: Jihoon Oh, Joseph Frank, Randolph Leising, Heejin Kim, Jisub Kim, Minkwan Kim, Jang Wook Choi
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-d9887
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Rapid Determination of Ligand Density on DNA-Functionalized Nanoparticles

, Authors: Seungheon Lee, Subrata Pandit, Gabriel Gilman, Atri Bhattacharya, Devleena Samanta
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-7812c
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A one-pot RT-LAMP diagnostic assay for SARS-CoV-2 from saliva samples

, Authors: Andrea C. Mora, Allison J. Tierney, Alexandra K. Sogn, Paul T. Lawrence, Elizabeth Tzavaras, Mabi L. Singh, Gustavo Mahn Arteaga, Fiorenzo G. Omenetto, Athena Papas, Charles R. Mace
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-b40mr
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Validation of dried saliva for molecular diagnostics

, Authors: Andrea C. Mora, Alexandra K. Sogn, Allison J. Tierney, Elizabeth Tzavaras, Mabi L. Singh, Gustavo Mahn Arteaga, Fiorenzo G. Omenetto, Athena Papas, Charles R. Mace
Version undefined posted 11 March 2025
Posted
Mar 11, 2025
10.26434/chemrxiv-2025-66dj9
 
Category: Catalysis
,
Working Paper
, Title:

Cysteine Quantum Dots Nano-photocatalyst mediated Newman Kwart Rearrangement under Ambient Conditions

, Authors: Komal Jaiswal, Madhusmita Mahanta, Mrinmoy De
Version undefined posted 12 March 2025
Posted
Mar 12, 2025
10.26434/chemrxiv-2025-zjvrv
 
Category: Physical Chemistry
,
Working Paper
, Title:

Optimizing TEMPO-Functionalized Surfaces: Unraveling the Impact of Diazotization Conditions on Immobilization Efficiency

, Authors: Elie Bou Rahhal, Talia Bsaibess, Olivier Alévêque, Eric Levillain, Marylène Dias, Christelle Gautier
Version undefined posted 12 March 2025
Posted
Mar 12, 2025
10.26434/chemrxiv-2025-wqzsz
 
Category: Catalysis
,
Working Paper
, Title:

Electro-Inductive Effects Control the Yield and Stereoselectivity of Brønsted Acid Catalyzed Reactions

, Authors: Jisuk Bang, Seung Hyun Lee, Jun-Hyeong Kim, Johannes Westphäling, Mu-Hyun Baik
Version undefined posted 12 March 2025
Posted
Mar 12, 2025
10.26434/chemrxiv-2025-b8k48
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Crude Oil Price Prediction Using Machine Learning LSTM.

, Authors: Etinosa Osaro, Samuel Salufu, Rita Onolemhemhen
Version undefined posted 12 March 2025
Posted
Mar 12, 2025
10.26434/chemrxiv-2025-4rntj
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Harnessing Electric Fields for Rare Earth Element Recovery: A Computational Study of Electromigration and Flow Dynamics Using Dilute Feedstock

, Authors: Zirui Mao, Zhijie Xu, Yang Huang, Giovanna Ricchiuti, Bruce Palmer, Pauline G. Simonnin, Vijayakumar Murugesan, Grant E Johnson, Jaehun Chun, Venkateshkumar Prabhakaran
Version undefined posted 12 March 2025
Posted
Mar 12, 2025
10.26434/chemrxiv-2025-n1742
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cobalt-Catalyzed Regio-, Diastereo-, and Enantioselective Reductive Coupling of Internal Alkynes with Cyclobutenes

, Authors: Mamata Maiti, Subha Roy, Biplab Maji
Version undefined posted 12 March 2025
Posted
Mar 12, 2025
10.26434/chemrxiv-2025-3s6z8
 
Category: Nanoscience
,
Working Paper
, Title:

Antibacterial Activity of Textiles Functionalized with SilverSil

, Authors: Giovanna Li Petri, Serena Facchiano, Valentina Trovato, Claudia Vineis, Giuseppe Rosace, Mario Pagliaro, Rosaria Ciriminna
Version undefined posted 12 March 2025
Posted
Mar 12, 2025
10.26434/chemrxiv-2025-mm4db
 
Category: Organic Chemistry
,
Working Paper
, Title:

Access to N-Monofluoromethylated (Thio)Carbamates, Formamides, Alkynamides and Related Derivatives

, Authors: Filip Zivkovic, Fritz Bahns, Che-Ming Hsu, Franziska Schoenebeck
Version undefined posted 12 March 2025
Posted
Mar 12, 2025
10.26434/chemrxiv-2025-9fx5q
 
Category: Organic Chemistry
,
Review
, Title:

Small Molecule Activation by Metallylenes and Their Follow-up Reactions

, Authors: Eveline Tiekink, Matthijs Kragtwijk, Trevor Hamlin
Version undefined posted 12 March 2025
Posted
Mar 12, 2025
10.26434/chemrxiv-2025-9qhmg
 
Category: Materials Science
,
Working Paper
, Title:

Solid State Synthesis of Enzyme and Hydrogen-bonded Organic Framework Biocomposites

, Authors: Michael Hafner, Natalija Pantalon Juraj, Kate Flint, Helmar Wiltsche, Heinz Amenitsch, Christian Doonan, Krunoslav Užarević, Francesco Carraro
Version undefined posted 12 March 2025
Posted
Mar 12, 2025
10.26434/chemrxiv-2025-x484t
 
Category: Physical Chemistry
,
Working Paper
, Title:

Supramolecular complexes of PNIPAAM-co-MA and imogolite to obtain thermo-responsive clay nanotubes

, Authors: Claire Hotton, Lorenzo Lisuzzo, Giuseppe Cavallaro, Erwan Paineau, Thomas Bizien, Giuseppe Lazzara
Version undefined posted 12 March 2025
Posted
Mar 12, 2025
10.26434/chemrxiv-2025-n1t1c
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

DNCS 1.0 - Enhanced Conformational Sampling using Digital Nets Conformational Sampling

, Authors: Abraham Rebairo J., Sam Paul D, Satheeshkumar S, Stephen A
Version undefined posted 12 March 2025
Posted
Mar 12, 2025
10.26434/chemrxiv-2025-wfbtk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Impact of Solvent Polarity on the Photoinduced Dynamics of a Push-Pull Molecular Motor

, Authors: Davide Accomasso, Dominika Makoś
Version undefined posted 12 March 2025
Posted
Mar 12, 2025
10.26434/chemrxiv-2025-kzss4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Conversion of Simple Alkenes into 1H-1,2,3-Triazolium Salts by Oxidative Cycloaddition and Subsequent Dehydrogenation

, Authors: Kazuhito Yamakawa, Yuki Obara, Yosuke Sumiya, Tianzi Wang, Shoki Ogata, Ryosuke Haraguchi
Version undefined posted 12 March 2025
Posted
Mar 12, 2025
10.26434/chemrxiv-2025-c1k4j
 
Category: Organic Chemistry
,
Working Paper
, Title:

Scalable DOS-like Strategy to the δ-Amino Acids via Petasis/Cross Metathesis Reactions Sequence

, Authors: Мaksym Herasymchuk, Anastasiia Fedinchyk, Kostiantyn Melnykov, Eugeniy Ostapchuk, Tetiana Druzhenko, Dmytro Volochnyuk, Serhiy Ryabukhin
Version undefined posted 12 March 2025
Posted
Mar 12, 2025
10.26434/chemrxiv-2025-fgr52
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Unlocking a Ferrocenium Superoxidizer with the Perfluorinated Cp* Ligand

, Authors: Robin Sievers, Nico G. Kub, Tim-Niclas Streit, Marc Reimann, Günther Thiele, Martin Kaupp, Moritz Malischewski
Version undefined posted 12 March 2025
Posted
Mar 12, 2025
10.26434/chemrxiv-2025-lqllp
 
Category: Materials Chemistry
,
Working Paper
, Title:

Improvement of Formamidinium-based Ruddlesden–Popper Perovskite Solar Cells by Combined Co-Additives and Treatment Engineering Strategies

, Authors: Min Liu, Daming Zheng, Karol Vegso, Peter Siffalovic, Thierry Pauporté
Version undefined posted 12 March 2025
Posted
Mar 12, 2025
10.26434/chemrxiv-2025-n62gs
 
Category: Organic Chemistry
,
Working Paper
, Title:

Two-Phase Oxidation of Sulfoxonium Ylides with Oxone: A Green Route to the Synthesis of α-Keto Aldehydes.

, Authors: Dmitry Orekhov
Version undefined posted 12 March 2025
Posted
Mar 12, 2025
10.26434/chemrxiv-2025-5lzxz
 
Category: Organic Chemistry
,
Working Paper
, Title:

Difluoro(methoxy)methyl is a Neglected Group for Medicinal Chemistry – Revival via CF2OMe Containing Amines

, Authors: Мykhailo Pashko, Dmitriy Granat, Dmytro Leha, Yurii Yagupolskii, Dmytro Volochnyuk, Serhiy Ryabukhin
Version undefined posted 12 March 2025
Posted
Mar 12, 2025
10.26434/chemrxiv-2025-1k503
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Innovative home compostable heat sealable coating by modified starch for paper-based flexible packaging

, Authors: AZADEH SADEGHI, Abdellah Ajji, Amir Saffar
Version undefined posted 12 March 2025
Posted
Mar 12, 2025
10.26434/chemrxiv-2025-shs8r
 
Category: Materials Chemistry
,
Working Paper
, Title:

Colloidal Crystallization of Virus-Like Particles with Polycations

, Authors: Bettina Tran, Tim Keys, Milad Radiom, Stefan Salentinig
Version undefined posted 12 March 2025
Posted
Mar 12, 2025
10.26434/chemrxiv-2025-9mbf9
 
Category: Materials Science
,
Review
, Title:

Silicon Negative Electrodes for Lithium-Ion Batteries: Challenges, Advances, and Future Prospects

, Authors: Pin-Yi Zhao, Shengbo Zhang, Chengkai Yang, Kwang-Leong Choy, Yongyi Song, Shudong Zhang
Version undefined posted 12 March 2025
Posted
Mar 12, 2025
10.26434/chemrxiv-2025-3tfvw
 
Category: Physical Chemistry
,
Working Paper
, Title:

Nonadiabatic Dynamics of Intersystem Crossings with the Symmetrical Quasi-Classical Dynamics Method Based on the Meyer--Miller Mapping Hamiltonian

, Authors: Haiyi Huang, Jiawei Peng, Zhenggang Lan, Deping Hu, Ya-Jun Liu
Version undefined posted 12 March 2025
Posted
Mar 12, 2025
10.26434/chemrxiv-2025-8j6lk
 
Category: Materials Science
,
Working Paper
, Title:

DeepDeg: Forecasting and explaining degradation in novel photovoltaics

, Authors: Felipe Oviedo, David S. Hayden, Thomas Heumeuller, Jonas Wortmann, Jose Dario Perea, Richa Naik, Hansong Xue, Juan Lavista, John Fisher III, Christoph J Brabec, Tonio Buonassisi
Version undefined posted 12 March 2025
Posted
Mar 12, 2025
10.26434/chemrxiv-2023-j2pvp-v2
 
Category: Materials Science
,
Working Paper
, Title:

Droplet deformation in steady fluidic flows enables robust, accessible, high-throughput surface tension measurements

, Authors: Evyatar Shaulsky, Sabrina Marnoto, Avi J. Patel, Sara M. Hashmi
Version undefined posted 12 March 2025
Posted
Mar 12, 2025
10.26434/chemrxiv-2024-p8fz6-v2
 
Category: Earth, Space, and Environmental Chemistry
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Working Paper
, Title:

Viscosity and phase state of wildfire smoke particles in the stratosphere from pyrocumulonimbus events: an initial assessment

, Authors: Mei Fei Zeng, Andreas Zuend, Nealan G. A. Gerrebos, Pengfei Yu, Gregory P. Schill, Daniel M. Murphy, Allan K. Bertram
Version undefined posted 12 March 2025
Posted
Mar 12, 2025
10.26434/chemrxiv-2024-27934-v4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Conformal Selection for Efficient and Accurate Compound Screening in Drug Discovery

, Authors: Tian Bai, Peng Tang, Yuting Xu, Vladimir Svetnik, Bingjia Yang, Abbas Khalili, Xiang Yu, Archer Yang
Version undefined posted 12 March 2025
Posted
Mar 12, 2025
10.26434/chemrxiv-2024-pf3ph-v2
 
Category: Catalysis
,
Working Paper
, Title:

Strategic Design of Tri-Metallic Structure Electrocatalysts for Prompting Enhanced Charge Transfer Effects in the Electrochemical Reduction of CO2

, Authors: Ian Brewis, Sankeerthana Bellamkonda, Venkateswara Rao Gedela, Rana Faisal Shahzad, Abdesslem Jedidi, Shahid Rasul
Version undefined posted 12 March 2025
Posted
Mar 12, 2025
10.26434/chemrxiv-2025-dbdrj-v2
 
Category: Catalysis
,
Working Paper
, Title:

Durability and Degradation Analysis of CoFe2O4 Supported on Carbon Nitride Composites for Alkaline Oxygen Evolution Reaction

, Authors: Sankeerthana Bellamkonda, Mohamed Mamlouk
Version undefined posted 12 March 2025
Posted
Mar 12, 2025
10.26434/chemrxiv-2025-lvwnw-v2
 
Category: Chemical Education
,
Working Paper
, Title:

Altmetrics in Chemistry: Alternative Metrics for Research Impact in Chemistry

, Authors: Rosaria Ciriminna, Cristina Della Pina, Rafael Luque, Mario Pagliaro
Version undefined posted 12 March 2025
Posted
Mar 12, 2025
10.26434/chemrxiv-2024-s8zql-v3
 
Category: Materials Science
,
Working Paper
, Title:

Quaternary ammonium-functionalized carbon nanotubes/alginate nanocomposite hydrogels support myoblast growth and differentiation

, Authors: Ludovica Ceroni, Tianqi Feng, Laura Calvillo, Stefano Casalini, Patrick van Rijn, Enzo Menna
Version undefined posted 12 March 2025
Posted
Mar 12, 2025
10.26434/chemrxiv-2025-j87l1-v2
 
Category: Chemical Education
,
Working Paper
, Title:

Mentoring doctoral students in the chemical sciences

, Authors: Rosaria Ciriminna, Cristina Della Pina, Rafael Luque, Mario Pagliaro
Version undefined posted 12 March 2025
Posted
Mar 12, 2025
10.26434/chemrxiv-2025-5cxdf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Reactive Quantum-Mechanical Molecular Dynamics Simulations to Reveal Mechanisms of Enzyme Catalysis

, Authors: Rae Ann Corrigan Grove, Michael A. Moxley, Christian F. A. Negre, Marc J. Cawkwell, Anders M. N. Niklasson, Susan M. Mniszewski, Nathan Smith, Kevin Prososki, Mark A. Wilson, Michael E. Wall
Version undefined posted 12 March 2025
Posted
Mar 12, 2025
10.26434/chemrxiv-2025-fq66p-v4
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Digital Tool for Liquid-Liquid Extraction Process Design

, Authors: George Karageorgis, Simone Tomasi, Elliot Farrar, Maxime Tarrago, Tabassum Malik
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-3kfcf
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Dynamic Clustering of Aqueous Ti(IV) Cations

, Authors: Lijing Fan, Fan Wu, Yang Lu, Yanxin Chen, Yi-Fan Huang, Pengxin Liu
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-p1734
 
Category: Nanoscience
,
Working Paper
, Title:

Hard-wired Solid-state Micropore Bioelectronic Metal-Protein-Metal Devices

, Authors: Sudipta Bera, Eran Mishuk, Sigal Keshet, Sharon Garusi, Leonid Tunik, Israel Pecht, Ayelet Vilan, Mordechai Sheves, David Cahen
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-m7t9g
 
Category: Organic Chemistry
,
Working Paper
, Title:

Next-Level Bioorthogonal Bond-Cleavage Through Intramolecular Control of Click-To-Release Chemistry

, Authors: Walter Kuba, Andrea Schiefer, Andreas Löffler, Nicole Houszka, Sebastian Schnöll, Markus Staudt, Tori Demuth, Barbara Sohr, Maximilian Haider, Rainer Kohler, Ralph Weissleder, Dennis Svatunek, Jonathan Carlson, Hannes Mikula
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-7s39f
 
Category: Organic Chemistry
,
Working Paper
, Title:

Late-Stage Heteroarene Alkylation via Minisci Reaction with Gaseous Alkanes Enabled by Hydrogen Atom Transfer in Flow

, Authors: Prakash Chandra Tiwari, Antonio Pulcinella, Emil Hodzic, Timothy Noel
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-wr8br
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Butterfly-like Fluorescent Tracker for Dynamic Polymers

, Authors: Shudong Zheng, Da-Hui Qu, He Tian, Qi Zhang
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-rcztm
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Di- and trivalent Bis(stannolediides) of Dysprosium and Terbium: A novel class of High-Performance Single Molecule Magnets

, Authors: Peter W. Roesky, Xiaofei Sun, Alexander Hinz, Stefanie Maier, Da Jin, Masaichi Saito, Sören Schlittenhardt, Mario Ruben
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-dtfmv
 
Category: Organic Chemistry
,
Working Paper
, Title:

Sustainable and Scalable Amidations in Water Using Continuous Slurry-Flow Technology

, Authors: Sri Hari Anandhi Rajendran, Sabrina Kogler, Philipp Kögl, Wilfried M. Braje, Sándor B. Ötvös, C. Oliver Kappe
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-h736t
 
Category: Catalysis
,
Working Paper
, Title:

Environmental Control of Regio-/Stereoselectivity Across Mechanistically Similar Transformations

, Authors: Anushka Asurumunige, Doris Itubo, Kerry Gilmore
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-x0sv0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

ECTS: An ultra-fast diffusion model for exploring chemical reactions with equivariant consistency

, Authors: Mingyuan Xu, Bowen Li, Zhaojia Dong, Pavlo Dral, Tong Zhu, Hongming Chen
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-f9vdp
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Temporal and Spatial Variations in Anaerobic Microbiomes from Different Inoculum Sources for CO Conversion in a Thermophilic Trickle Bed Reactor

, Authors: Rowayda Ali, Lars Yde, Muhammad Tahir Ashraf
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-qzkmh
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Mapping the Distribution and Affinities of Ligand Interaction Sites on Human Serum Albumin

, Authors: Asuka Orr, Agbo-oma Uwakweh, Xun Li, Ahmad Karanji, Stephen Hoag, Daniel Deredge, Alexander MacKerell
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2024-xss2j-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Exploring Vinylidene/Acetylene Isomerization by Photoelectron Spectroscopy of Vibrationally Excited Vinylidene Anions

, Authors: Martin DeWitt, Dongzheng Yang, Jascha A. Lau, Korina Vlahos, Hua Guo, Daniel M. Neumark
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-mcbt4-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational material science has a data problem

, Authors: Sherif Tawfik
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-xq001-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Photoemission Spectroscopy of Organic Molecules Using Plane-Wave/Pseudopotential Density Functional Theory and Machine Learning: A Comprehensive and Predictive Computational Protocol for Isolated Molecules, Molecular Aggregates and Organic Thin Films

, Authors: Francesco Porcelli, Emanuela Colasante, Francesco Filippone, Giuseppe Mattioli
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2024-h0g2d-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Intrinsic Visible Emission of Amyloid-β Oligomers: A Potential Tool for Early Alzheimer’s Diagnosis

, Authors: Mercedes Novo, Sara Illodo, Jesús Seijas, Stella Hernández, Flor Rodríguez-Prieto, Wajih Al-Soufi
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-3mdgs-v2
 
Category: Energy
,
Working Paper
, Title:

Unveiling Chemomechanical Degradation in Aqueous Batteries with Online Acoustic Emission Sensing

, Authors: Inti Espinoza Ramos, Ziyin Guo, Rebecca Clulow, Boyang Su, Qi Zhao, Frederik Holm Gjørup, Annika Ahlberg Tidblad, Leiting Zhang
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-9n9k7-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Uncertainty Quantification in Machine Learning for Polymer Properties: A Benchmark Study

, Authors: Hao Tang, Tianle Yue, Ying Li
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2024-7lggj-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Fluoride Ion Transport and Phase Evolution in the Cathode Material LaSrMnO4 within All-Solid-State Fluoride Ion Batteries

, Authors: Vanita Vanita, Gabriele Mezzadra, Cristina Tealdi, Oliver Clemens
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-6h627
 
Category: Catalysis
,
Working Paper
, Title:

Co-Intelligent Design of Catalysis Research with Large Language Models: Hype or Reality?

, Authors: David Balcells
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-5d76r
 
Category: Physical Chemistry
,
Working Paper
, Title:

Electrochemically-assisted Low Power Density Laser Writing on Stainless Steel via Enrichment of Chromium Oxides

, Authors: Zechariah Pfaffenberger, Lianlian Liu, Tae Kyong John Kim, Lydia Kisley
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-1xtsv
 
Category: Organic Chemistry
,
Working Paper
, Title:

Extensive Studies on the Synthesis and Characterization of π-Arene Chromium Complexes

, Authors: Clemens Maurer, Ruben Fleischer, Anup Mandal, Kavin Raj Kumar Chandramohan, Fabian Christophe Herpell, Christopher Heinz Köhler, Defne Fatma Cetin, Gregor Schnakenburg, Ala Bunescu
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-9lfjw
 
Category: Catalysis
,
Working Paper
, Title:

Transformation of pseudocapacitance at rate-determining step reveals the onset potential for oxygen evolution reaction at the Pt surface

, Authors: Maurya Gyanprakash, S Ramanathan, Raj Ganesh Pala
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-r7p8m
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

The key to reducing steel emissions may be using aluminum instead

, Authors: Samuel Faucher, Steven Davis, Ian McKay
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-d3jzq
 
Category: Materials Science
,
Working Paper
, Title:

Monitoring Confined Inorganic-Polyepoxy-Inorganic Adhesive Interfacial Changes during Curing at Various Environmental Conditions

, Authors: Roberto Andresen Eguiluz, Jeffrey Scott, Kai Kristiansen, Howard Dobbs, Thomas Cristiani, George Degen, Szu-Ying Chen, Jacob Israelachvili
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-18qfh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Graph neural networks to predict atomic transition charges and exciton couplings in organic semiconductors

, Authors: Geoffrey Weal, Maryam Nurhuda, Justin Hodgkiss, Paul Hume, Daniel Packwood
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-9h9rm
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

tRNA-Deacylase Directed Discovery of Biosynthetic Pathways

, Authors: Douglas Millar, Jorge Marchand, Helena Roberts-Mataric, Tavis Chen, Calvin Hu, Jason Fang, Shannon Millar, Elizabeth Stone, Jeffrey Pelton, Max Sosa, Michelle Chang
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-p11hb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Cooperative Free Energy: Induced Protein–Protein Interactions and Cooperative Solvation in Ternary Complexes

, Authors: Shu-Yu Chen, Riccardo Solazzo, Marianne Fouché, Hans-Jörg Roth, Birger Dittrich, Sereina Riniker
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-0mx20
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Computational Design and Cellular Synthesis of Two Protein Topological Isoforms: Solomon Link vs Three-Twist Knot

, Authors: Wen-Hao Wu, Lianjie Xu, Hua Xu, Xiao-Dong Su, Wen-Bin Zhang
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-1xkwp
 
Category: Energy
,
Working Paper
, Title:

A halogen-ion battery made with a metal-organic framework

, Authors: Shiraz Ahmed Siddiqui, Alexander Prado-Roller, Hidetsugu Shiozawa
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-9tf68
 
Category: Organic Chemistry
,
Working Paper
, Title:

Chloride Selective, Non-protonophoric Ion Transport with Macrocyclic Halogen Bonding Anionophores

, Authors: Martin Flerin, Fernanda Duarte, Matthew Langton
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-bffh9
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structural Insights into the Catalytic Mechanism of cis-Eunicellane Cyclase AriE

, Authors: Fang-Ru Li, Qian Yang, Jingyi He, Xinru Sun, Xingming Pan, Hui-Min Xu, Jeffrey D. Rudolf, Liao-Bin Dong
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-0qvxs
 
Category: Materials Science
,
Working Paper
, Title:

Enhancing Thermal Conductivity and Flame Resistance of Carbon Fiber Composites using CNT-infused Multiphase Graphene Resins

, Authors: Yogin Patel, Pei Huan Sun, Bryan Llumiquinga, Nandi Bao, Adrien Duran, Charm Nicholas, Rituparna Mohanty, Nare Cho, Stephen Tse, Jonathan Singer
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-klwrw
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Comparison of PubChem Compound and Aurora Fine Chemical Large-Scale Chemistry Databases

, Authors: Sergey Trepalin, Pavel Komarov, Andrey Knizhnik, Alexander Sinitsa, Denis Shirabaykin, Boris Potapkin
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-1r3hf
 
Category: Polymer Science
,
Working Paper
, Title:

Catalyst-free Dynamic Covalent Knoevenagel/Hydrazide Condensa-tion for Polyacylhydrazones and Covalent Adaptable Networks

, Authors: Pengyun Li, Jingwen Zhang, Zhiqiang Wang, Chong Li, Huiping Wu, Mengying Lei, Ge Yan, He Tian, Ruirui Gu, Da-Hui Qu
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-8s16m
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A combined density functional and coupled-cluster theory study on correlation-bound anions of perfluorinated compounds

, Authors: Charlotte Titeca, Garrette Pauley Paran, Frank De Proft, Thomas-Christian Jagau
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-8k236
 
Category: Organic Chemistry
,
Working Paper
, Title:

Copper(I)-Catalyzed Asymmetric Intermolecular [3+2] Cycloaddition of Azomethine Ylides with Isatin-derived Trifluoromethyl Acrylates

, Authors: Shi-Wu Li, Xiaoying Cao, Zhifei Zhao, Jixing Zhao
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-r9r1x
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

mineMS2: Annotation of spectral libraries with exact fragmentation patterns

, Authors: Alexis Delabrière, Coline Gianfrotta, Sylvain Dechaumet, Annelaure Damont, Thaïs Hautbergue, Pierrick Roger, Emilien L. Jamin, Olivier Puel, Christophe Junot, François Fenaille, Etienne A. Thévenot
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-3c9z1
 
Category: Catalysis
,
Working Paper
, Title:

Excited-State Palladium-Catalyzed Radical Allylic Alkylation: Rap-id Access to C2-Allyl Carbohydrates

, Authors: Wang Yao, Jaclyn Mauro, Yue Fu, Hang Chen, Peng Liu, Ming-Yu Ngai
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-n67n5
 
Category: Analytical Chemistry
,
Working Paper
, Title:

HyperXtract: Strategic Platform for Optimizing High-Bandwidth Nanopore Data Extraction Performance

, Authors: Katherine Gussenhoven, Dhanush Amarasekara, Jugal Saharia, Y.M. Nuwan D.Y. Bandara
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-ll0z3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Organocatalytic switches of OGG1 control ultrafast abasic site incision through compound pKa

, Authors: Mario Kehler, Kaixin Zhou, Aurino Kemas, Alicia del Prado, Emma Scaletti Hutchinson, Elinor Hesslefors Nairn, Marek Varga, Yvonne Plattner, Yi Zong, Oryn Purewal-Sidhu, James Haslam, Elisee Wiita, Heather Gildie, Karolina Singerova, Zuzanna Szaruga, Ingrid Almlöf, Femke Hormann, Kang-Cheng Liu, Olov Wallner, Florian Ortis, Evert Homan, Opher Gileadi, Sean Rudd, Pål Stenmark, Miguel de Vega, Thomas Helleday, Nicholas D'Arcy-Evans, Volker Lauschke, Maurice Michel
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-x508x
 
Category: Physical Chemistry
,
Working Paper
, Title:

Hydrogen scrambling and high propensity for multiple neutral emissions from 1,3-butadiene dication

, Authors: Pooja Kumari, C.P. Safvan, Aakash Dixit, Jatin Yadav, Dariusz G. Piekarski, Jyoti Rajput
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-x15nw
 
Category: Materials Science
,
Working Paper
, Title:

Temperature-Regulated Gating Enables Gas Separations in Ultramicroporous Aluminum Formate, ALF

, Authors: Hayden Evans, Taner Yildirim, Gavin McCarver, Thuc Mai, Yongqiang Cheng, Zeyu Deng, Ryan Klein, Dan Zhao, Pieremanuele Canepa, Angela Hight Walker, Anthony Cheetham, Craig Brown
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-1b42g
 
Category: Chemical Education
,
Working Paper
, Title:

Streamlining Coding Assignments and Grading on the Cloud: A Preconfigured JupyterHub Image for Chemistry Education

, Authors: Lechen Dong, Fang Liu
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-07k5s
 
Category: Organic Chemistry
,
Working Paper
, Title:

Organic Cage Rotaxanes

, Authors: Zarik Yusaf, Benjamin Egleston, Gokay Avci, Kim Jelfs, James Lewis, Rebecca Greenaway
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-rv1m0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

ArchOnML; an open-source python package for machine-learning assisted molecular design

, Authors: Fabian Weber
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-1g7jl
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Abiotic Transcription Factors by Strategic Insertion of Non-Proteinogenic Amino Acids

, Authors: Omer Harel, Ferran Nadal-Bufi, Raj Nithun, Yumi Minyi Yao, Ariel Afek, Marc Vendrell, Muhammad Jbara
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-rdbs7
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ruthenium Catalyzed Tunable Reactivity of Acceptor-Acceptor DIPOL with Different Thioether Derivatives: Access to Bench Stable Sulfonium Ylides and Alkoxy Pyrazoles

, Authors: Onkar S. Bankar, Chhabi Pal, Bhavya ,, Abhijeet S. Sabale, Dr. Ramakrishna G. Bhat
Version undefined posted 13 March 2025
Posted
Mar 13, 2025
10.26434/chemrxiv-2025-f6k87
 
Category: Materials Science
,
Working Paper
, Title:

Towards the development of supramolecular self-associating amphiphiles as antibiofilm agents against Pseudomonas aeruginosa and Candida albicans biofilms

, Authors: Kira Hilton, Hendrik Steyn, Kusasalethu Luthuli, Matthew Rice, Bree Streather, Esther Sweeney, Lisa White, Findley Morgan, Jennifer Rankin, Jennifer Baker, Charlotte Bennett, Hollie Wilson, Perry Hailey, Michelle Garrett, Jose Ortega-Roldan, J. Mark Sutton, Charlotte Hind, Carolina Pohl, Jennifer Hiscock
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-8b8xn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Intramolecular Rhodium Catalyzed Sigmatropic Rearrangement of Diazo-Derived Oxo-nium and Sulfonium Ylides: A Versatile Approach for the Synthesis of Functionalized Chromenes and Thiochromenes

, Authors: Kajal B. Meher, Onkar S. Bankar, Hrishik Mukherjee, Dr. Ramakrishna G. Bhat
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-pmkz9
 
Category: Organic Chemistry
,
Working Paper
, Title:

Concise Total Synthesis of the Cage-Like Sesquiterpenoid (+)-Daphnepapytone A

, Authors: Elijah C. Gonzalez, Isabel de la Torre Roehl, Brian M. Stoltz
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-z55dj
 
Category: Materials Chemistry
,
Working Paper
, Title:

Stabilisation and functional enhancement of a metal-organic framework purinate-glass composite

, Authors: Celia Castillo-Blas, Ashleigh Chester, Yujun Rong, Bethan Turner, Georgina P. Robertson, Ayano Kono, Philip A Chater, Lauren McHugh, David A. Keen, Thomas D. Bennett
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-7bfzh
 
Category: Materials Chemistry
,
Working Paper
, Title:

Quantum Interference in a Molecular Analog of the Crystalline Silicon Unit Cell

, Authors: Matthew Hight, Ashley Pimentel, Timothy Siu, Joshua Wong, Jennifer Nguyen, Veronica Carta, Timothy Su
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-wrbzk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A novel photoaffinity probe for analysing the phosphatdylinositol 5-phosphate interactome

, Authors: Glen Brodie, Ahmed Sayed, Sarah Kreuz, Wolfgang Fischle, Stuart Conway
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-llnc4
 
Category: Polymer Science
,
Working Paper
, Title:

Enhanced Interfacial Bonding of Branched Polymers

, Authors: Yawei Gao, Ajay Jayswal, Jan Michael Carrillo, Joshua T. Damron, Logan T. Kearney, Christopher Bowland, Zeyang Yu, Michael D. Toomey, Bobby G. Sumpter, Amit K Naskar
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-rwt00
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Comparative Analysis of the Chemical Composition and Cytotoxic Activity of Broccoli By-products as a Source of Bioactive Compounds

, Authors: Araceli Guerrero-Alonso, Leticia González-Maya, Jessica Nayelli Sánchez-Carranza, Alberto Marbán-González, Silvia Marquina Bahena, Laura Alvarez, Mayra Antunez-Mojica
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-4n5rj
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Expanding the TIESST Toolbox: Inner Metal Ion Effects and Doping Influence in 2D Hofmann Spin Crossover Systems

, Authors: Bhart Kumar, Dibya Jyoti Mondal, Ranjan Kharel, Sanjit Konar
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-dw5w5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantio- and Diastereoselective Cyclopropanation of CF3-imidoyl sulfoxonium ylides Catalyzed by Chiral-at-Metal Rh(III) Complex

, Authors: Shi-Wu Li, Jixin Pian, Zhifei Zhao
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-jf387
 
Category: Catalysis
,
Working Paper
, Title:

Selective semi-hydrogenation of acetylene using a single-atom cobalt on carbon nitride photocatalyst with water as a proton source

, Authors: Anna Fortunato, Daniele Perilli, Alexandru Dron, Verónica Celorrio, Goran Dražić, Luka Ðorđević, Laura Calvillo, Cristiana Di Valentin, Francesca Arcudi
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-1v585
 
Category: Organic Chemistry
,
Working Paper
, Title:

Asymmetric Intramolecular Oxa-Michael Addition of ε- and ζ-Hydroxy-α,β-Unsaturated Esters Enabled by Chiral Crown Ether-Coordinated Potassium Base Catalysts

, Authors: Takatoki Mizuno, Taro Udagawa, Masahiro Sai
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-lmb7j
 
Category: Materials Science
,
Working Paper
, Title:

Solid-state formation reactions of (Ba,Ca)(Zr,Ti)O3 piezoceramics

, Authors: Anna Margarethe Paulik, Sylvia Kunz, Marc Widenmeyer, Oliver Clemens, Anke Weidenkaff, Jurij Koruza
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-qxc9b
 
Category: Physical Chemistry
,
Working Paper
, Title:

Stable Ferrocenium Molecular Wires

, Authors: Linlin Hou, Varshini Kumar, Munirah Alsaqer, Adam Larbi, Abdalghani Daaoub, Amit Sil, Stephen Moggach, Sara Sangtarash, Richard Nichols, Hatef Sadeghi, Paul Low, Andrea Vezzoli
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-24d4d
 
Category: Materials Chemistry
,
Working Paper
, Title:

Foam-to-Adhesive Recycling of Self-Blown Non-Isocyanate Polyurethane Foams Facilitated by Integration of Disulfide Exchangeable Bonds and Moisture

, Authors: Victor Lechuga-Islas, Emeline Gillissen, Maxime Bourguignon, Bruno Grignard, Christophe Detrembleur
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-hl2k7
 
Category: Materials Chemistry
,
Working Paper
, Title:

TUB41: A Robust MOF for Industrial Gas Separation

, Authors: Robert Oestreich, Marcus Fetzer, Andreas Schreiber, Alexander Knebel, Markus Suta, Christoph Janiak, Gündoğ Yücesan
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-nfc38
 
Category: Physical Chemistry
,
Working Paper
, Title:

Explaining the Broad Raman Peak for Alkynes Solvated in Triethylamine

, Authors: Anagha Aneesh, Kristina Streu, Clyde Daly
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-xzv83
 
Category: Materials Science
,
Working Paper
, Title:

Direct Recycling of All-Solid-State Batteries with a Halide Solid Electrolyte via Water-based Separation: Interactions of Electrode Materials in Aqueous Li3InCl6 Solutions

, Authors: Martine Jacob, Harol Moreno Fernández, Aaron Haben, Aamir Iqbal Waidha, Simay Özel, Jan Philipp Hofmann, Ralf Kautenburger, Oliver Clemens, Kerstin Wissel
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-b0s6j
 
Category: Organic Chemistry
,
Working Paper
, Title:

A convergent approach to resorcinolic macrolides to expand structural diversity

, Authors: Jesus Madrigal Lombera, Xi Feng, Xiaokun Shu, Ian Seiple
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-x3p76
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Cation–π Interactions in Biomolecular Contexts Studied by Neutron Scattering and Molecular Dynamics: A Case Study of the Tetramethylammonium Cation

, Authors: Matej Cervenka, Brennon Shanks, Philip Mason, Pavel Jungwirth
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-0ldl8
 
Category: Catalysis
,
Working Paper
, Title:

A computational study to assess the influence of elastic strains on the catalytic activity of Au surfaces for the HER and ORR including the effect of coverage

, Authors: Diego Schaefer-Dalmau, Carmen Martínez-Alonso, Javier LLorca, Valentin Vassilev-Galindo
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-gr39c
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Nuclear quantum effects and the Grotthuss mechanism dictate the pH of liquid water

, Authors: Saswata Dasgupta, Giuseppe Cassone, Francesco Paesani
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2024-zkz7v-v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Metal ɑ-helix peptide frameworks

, Authors: Ronnie Richardson-Matthews, Kateryna Velko, Bitan Bhunia, Sabari Ghosh, Julia Oktawiec, Joseph Brunzelle, Viet Thuc Dang, Andy Nguyen
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-95xv6-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Regioselective Access to B-N Lewis Pair-Functionalized Anthracenes: Mechanistic Studies and Optoelectronic Properties

, Authors: Jingyao Zuo, Roger Lalancette, Demyan Prokopchuk, Frieder Jaekle
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-97jc1-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Intermediate Knowledge Enhanced the Performance of N-Amide Coupling Yield Prediction Model

, Authors: Chonghuan Zhang, Qianghua Lin, Chenxi Yang, Yaxian Kong, Zhunzhun Yu, Kuangbiao Liao
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2024-tzsnq-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Conformational Pruning via the Permutation Invariant Root Mean Square Deviation of Atomic Positions

, Authors: Philipp Pracht
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2024-qmcz4-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Evolution of Shape Anisotropy in Iron Oxides Nanocrystals: Biogenic Ligand Field, and Photocatalytic Efficiency under Tropical Sunlight

, Authors: Lahur Mani Verma, Aejaz Ul Bashir, Pravin P. Ingole, Satyawati Sharma
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-849qs-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Automated Predictive Chemical Reaction Modelling applied to Gold(I) Catalysis

, Authors: Raphaël Robidas, Claude Y. Legault
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-c6rxp-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Comparing Massively-Multitask Regression Algorithms for Drug Discovery

, Authors: Eric Martin, Xiang-Wei Zhu, Patrick Riley, Steven Kearnes, Ekaterina A Sosnina, Li Tian, Zijian Wang, Ying Wei, Thomas M Whitehead, Gareth J Conduit, Matthew D Segall
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-2mrbb-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Indoor Surface Emissions of Volatile Organic Compounds induced by Germicidal UV (222 & 254 nm) Illumination.

, Authors: Sara Bjerre Sørensen, Kasper Kristensen
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2024-4w3qp-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

The Spectrum from van der Waals to Donor–Acceptor Bonding

, Authors: Daniela Rodrigues Silva, Lucas de Azevedo Santos, Matthijs Koning, Célia Fonseca Guerra, Trevor Hamlin
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-sgd3q
 
Category: Physical Chemistry
,
Working Paper
, Title:

The effect of hydrostatic pressure on g-tensor and hyperfine coupling constants of nitroxide radical characterized by ab initio calculations

, Authors: Susumu Takahashi, Ana Gurgenidze, Anna Krylov
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-ft635
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Interesting signals from (electro)chemical mass spectrometry: are they real? – Probably not. Chemical ionization can mislead electron ionization

, Authors: Yu Qiao, Brian Seger
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-x7l47
 
Category: Materials Chemistry
,
Working Paper
, Title:

Steric Hindrance Engineering in Polymeric Metal Halides Enables Tunable and Multicolor Emission from Single Transition-Metals

, Authors: Shun-Shun Li, Pengfei Cheng, Huaxin Liu, Juntao Li, Jianyong Liu, Junsheng Chen, Kaifeng Wu
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-cl0mr
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of 2-Acetylnoviosamine by Hydrogenolytic Cleavage of a Spirocyclopropane

, Authors: Maruan D. Salim, Isabella Ferrara, Olivier Blacque, Karl Gademann
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-45f9c
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Comparative Analysis of Quantum-Mechanical and standard Single-Structure Protein-Ligand Scoring Functions with MD-Based Free Energy Calculations

, Authors: Mehran Jalaie, Jindřich Fanfrlík, Adam Pecina, Martin Lepšík, Jan Řezáč
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-38lf5
 
Category: Catalysis
,
Working Paper
, Title:

Active Sites Engineering through Palladium-Phosphorus Synergy for Heterogeneously-Catalyzed Alkoxycarbonylation Reactions

, Authors: Arjun Neyyathala, Felix Jung, Claus Feldmann, Stephan A. Schunk, Schirin Hanf
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-46zsr
 
Category: Organic Chemistry
,
Working Paper
, Title:

Structural Revisions of Macrocyclic Ellagitannin Dimers Bridged by Two Hexahydroxydiphenoyl Groups

, Authors: Ryo Ohtsuka, Yosuke Matsuo, Yoshinori Saito, Koji Yamada, Takashi Tanaka, Fumika Yakushiji
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-k7dtx
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Characterizing the content and structure of AAV capsids by size exclusion chromatography and charge detection mass-spectrometry

, Authors: Kanchan Pathak, Gustavo Perrotti, Stephen Rosa, Graham Robinett, Lance Kasper, James Xia, Carlos Escalante, Fabio Gomes
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-ddxpm
 
Category: Catalysis
,
Working Paper
, Title:

Mn-Catalyzed Regioselective Alkene Hydrosilylation: from Mecha-nism Investigation

, Authors: Ming-Yu CHEN, Antoine FROT, Anthony VIVIEN, Clément CAMP, Chloé THIEULEUX, Pierre-Adrien PAYARD, Marie-Eve L. PERRIN
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-7t50s
 
Category: Organic Chemistry
,
Working Paper
, Title:

Host-Guest Interaction-Controlled Site-selective C–H Borylation of Aromatic Compounds

, Authors: Haotian Su, Yoichiro Kuninobu
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-n95d6
 
Category: Physical Chemistry
,
Working Paper
, Title:

Tracking the enzymatic activity of Hexokinase with 2D-IR spectroscopy

, Authors: Till Stensitzki, Philip Gasse, Tibor Fuhrmann, Henrike Müller-Werkmeister
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-j5szt
 
Category: Physical Chemistry
,
Working Paper
, Title:

Investigating the influence of internal electric field on electric dipole transitions (5D0 → 7F2 and 5D0 →7F4) in lithium-incorporated Eu-doped BiOF: Insights beyond the nanoscale

, Authors: Dinesh Singh, Pankaj Poddar
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-jt0jt
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

An Isothermal Microcalorimeter with Integrated CO2 Sensor for Simultaneous Measurement of Microbial Heat Evolution and Mineralization

, Authors: Shiyue Yang, Sven Paufler, Hauke Harms, Matthias Kästner, Anja Miltner, Thomas Maskow
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-k0j22
 
Category: Organic Chemistry
,
Working Paper
, Title:

Bio-Inspired Two-Phase Total Synthesis of Daphnepapytone A

, Authors: Joan Pereira, Nicolas Casaretto, Gilles Frison, Bastien Nay
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-0gds5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Stochastic-Chebyshev Expansion Approach for the Simulation of Linear Polariton Spectroscopy under the Collective Coupling Regime

, Authors: Braden Weight, Pengfei Huo
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-08f82
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Low-Data Machine Learning Models for Predicting Thermodynamic Properties of Solid-Solid Phase Transformations in Plastic Crystals

, Authors: Tzu-Hsuan Chao, Alexander Foncerrada, Patrick J. Shamberger, Daniel P. Tabor
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-qk02t
 
Category: Organic Chemistry
,
Working Paper
, Title:

Chiral catalysis-driven rotary molecular motors

, Authors: Hua-Kui Liu, Benjamin M. W. Roberts, Stefan Borsley, Ralph W. Adams, George F. S. Whitehead, Avantika Hasija, David A. Leigh
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-jjt70
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Coarse-Grained Simulations of Sulfanilamide and Hexachlorobenzene Mobility in Soil Organic Matter

, Authors: Lorenz Dettmann, Oliver Kuehn, AShour Ahmed
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-ztskm
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Tailings as a Source for Generating valuable Magnesium and Calcium Carbonates by Leaching and Carbonization

, Authors: Volker Bächle, Chinmay Hegde, Andreas Voigt, Kai Sundmacher, Marco Gleiß
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-cjxfm
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Adding the AMBER 14SB force field to the stochastic titration CpHMD method

, Authors: João G. N. Sequeira, Adrian E. Roitberg, Miguel Machuqueiro
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-38nfp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Reaction Mechanism and Metal Selectivity of Human SAMHD1 Elucidated by QM/MM Calculations

, Authors: Edina Rosta, Rong-Zhen Liao, Wen-Hao Deng, Harry Lewin
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-2nnnk
 
Category: Physical Chemistry
,
Working Paper
, Title:

Modulating the Electronic Structure of Biphenyl Metalloporphyrins

, Authors: Beenish Bashir, Andre Clayborne
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-m2xh9
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stereoretentive Radical Cross-Coupling

, Authors: Jiawei Sun, Jiayan He, Luca Massaro, David Cagan, Jet Tsien, Yu Wang, Flynn Attard, Jillian Smith, Jason Lee, Yu Kawamata, Phil Baran
Version undefined posted 14 March 2025
Posted
Mar 14, 2025
10.26434/chemrxiv-2025-h9snj
 
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 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-72vft
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Roadmap to the Synthesis of Nickel Bisoxazoline Aryl Halide Complexes

, Authors: Brennan McManus, Phillip Farias, Veronica Carta, Ana Bahamonde
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-6k1m0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Time-Series Learning Based on Neural Ordinary Differential Equations for Nonadiabatic Molecular Dynamics Simulations

, Authors: Haoyang Xu, Luxiang Zhu, Lei Niu, Feng Yan, Jin Wen, Meifang Zhu
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-jrjz5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photoregulation of the Chiral Nematic Phase by Using a Hexa-Arylazopyrazole-Substituted Co(III) Complex

, Authors: Hoan Quan Tran, Shinichiro Kawano, Jun Yoshida, Kentaro Tanaka, Bart Jan Ravoo
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-pjb6q-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Leveraging Alchemical Free Energy Calculations with Accurate Protein Structure Prediction

, Authors: Jenke Scheen, Francesco Rianjongdee, Hannah Bruce Macdonald, Richard Gowers, Seb Degorce, Adam Green, Conor Scully, Tom Duffy, Jen Howes, Charlotte Cordery, Alwin Bucher, Laksh Aithani, Jan Domański
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-wv6z9-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

QEBSS: Quality Evaluation Based Simulation Selection for analysis of conformational ensembles and dynamics of multidomain proteins

, Authors: Amanda Sandelin, Ricky Nencini, Ekrem Yasar, Satoshi Fudo, Vassilis Stratoulias, Tommi Kajander, Samuli Ollila
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2024-h3pmt-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Neural Mulliken Analysis: Molecular Graphs from Density Matrices for QSPR on Raw Quantum-Chemical Data

, Authors: Oleg Gromov
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2024-k2k3l-v3
 
Category: Energy
,
Working Paper
, Title:

Results of IEA Bioenergy Task 34 Round Robin Study: Analysis of Biomass Liquefaction Oil Composition and Role of Sample Homogeneity on Measurements

, Authors: Philip Bulsink, Leslie Nguyen, Murlidhar Gupta, François-Xavier Collard, Axel Funke, Jawad Jeaidi, Benjamin Bronson
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-9n401
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Structural Transformations within the Solvate Ionic Liquid [Li(Triglyme)][NTf2]: Implications for Self-Diffusion, Viscosity, and Ionic Conductivity

, Authors: Jule Kristin Philipp, Lennart Kruse, Dietmar Paschek, Ralf Ludwig
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-1hcft
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

How repair proteins identify DNA damage in the nucleosome

, Authors: Safwen Ghediri, Parvathy A. P. Sarma, Vinnarasi Saravanan, Corinne Abbadie, Ralf Blossey, Fabrizio Cleri
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-605xd
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photocatalyst-free, visible-light-mediated copper catalysed S-arylation of sulfenamides with aryl thianthrenium salts

, Authors: Hongyu Wang, Xiangyu Zhuang, Hao Li, Zhaoyu Feng
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-sgh3d
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Improvement of Electrospray Ionization Response Linearity and Quantification in Dissolved Organic Matter using Synthetic Deuterated Internal Standards

, Authors: Alexander J. Craig, Mustapha Adekomi Ganiyu, Lindon W. K. Moodie, Sofja Tshepelevitsh, Koit Herodes, Heike Simon, Thorsten Dittmar, Jeffrey A. Hawkes
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-6wm8s
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Permutationally Invariant Fourier Series for Accurate and Robust Data-Driven Many-Body Potentials

, Authors: Xuanyu Zhu, Francesco Paesani
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-76p6j
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Vertical Model for Polyimide Design Assisted by Knowledge-fused Large Language Models

, Authors: Yu Zhang, Tongle Xu, Luling He, Weibin Ma, Xiong Li, Minjie Li, Guangrui Xu, Wei Lv, Peng Ding
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-73z9t
 
Category: Organic Chemistry
,
Working Paper
, Title:

The Synthesis of Cyclopropyl-Fused Tetrahydrofurans from Vinyl-cyclopropanes

, Authors: Alexander J. Craig, Andrew P. Cording, Selena C. L. Gilmer, Jackson S. Henneveld, Sinan Gai, Owain H. Harker, Nigel T. Lucas, Bill C. Hawkins
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-r801b
 
Category: Materials Science
,
Working Paper
, Title:

Exploiting Supercooled Medium-Chain Lipids and Surfactant Combinations for Solid-Phase Dominant Nanostructured Lipid Carrier Production

, Authors: Daniel Sedough-Abbasian, Jiaming Mu, Jerin George Joseph, Gavin Andrews, Sheiliza Carmali
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-zns4w
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Structural Changes Induced by the Promoter Ga in Nanocrystalline ZnO Support Used in Methanol Catalysis

, Authors: Jan Konrad Wied, Benjamin Mockenhaupt, Sebastian Mangelsen, Ulrich Schürmann, Lorenz Kienle, Malte Behrens, Jörn Schmedt auf der Günne
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-170hh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Multiphoton Absorption Spectra of Channelrhodopsin-2 via Multiscale Simulation Methods

, Authors: David Carrasco-Busturia, Mathieu Linares, Patrick Norman, Jógvan Magnus Haugaard Olsen
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-vzz1r
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Tutorial Review on Modeling Nonstatistical Reactivity: an Example of Light and Heat in the Garratt–Braverman/[1,5]-H Shift of Ene-diallenes

, Authors: Tomislav Rožić, Yuxuan Hou, Lea K. Northcote, Christian Marcus Pedersen, Gemma C. Solomon
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-b29nk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Solid-State Photochemistry in Resonant Acoustic Mixers

, Authors: Carolina Spula, Phil M. Preuß, Lars Borchardt, Sven Grätz
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-89wsp
 
Category: Organic Chemistry
,
Working Paper
, Title:

Crown Ether-Cycloparaphenylene Hybrid Multimacrocycles: From Guest Binding to Biological Application Evaluation

, Authors: Yaning Hu, Tong Li, Taotao Su, Wudi Shi, Yabing Yu, Beibei Li, Menghua Li, Qi Liu, Sheng Zhang, Yuan-Qing Xu, Di Wu, Youzhi Xu
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-925jm
 
Category: Physical Chemistry
,
Working Paper
, Title:

Generation and UV-photolysis of N-methyleneformamide

, Authors: Viktor Paczelt, Vladimir Drabkin, Daniel Kühn, André K. Eckhardt
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-6ksdm
 
Category: Organic Chemistry
,
Working Paper
, Title:

Effect of Chalcogen Interaction on the Structure of Methine-Bridged Trichalcogenophenes

, Authors: Rio Nishimura, Ken-ichi Yamashita
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-2s0pv
 
Category: Physical Chemistry
,
Working Paper
, Title:

Cytochrome C Facilitates Binding Between Lipid Bilayers and Citrate-Coated Gold Nanoparticles in Coarse-Grained Simulations

, Authors: Yinhan Wang, Rigoberto Hernandez
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-08n0x
 
Category: Catalysis
,
Working Paper
, Title:

Mechanistic Insight into the Photocatalytic Deoxygenation of N–O Bonds Using [Re(CO)3bpyCl] Photocatalyst

, Authors: Zineb El Moqaouil, Marianne Kjellberg, Winfried Leibl, Thibault Cantat, Lucile Anthore-Dalion, Annamaria Quaranta, Emmanuel Nicolas
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-1fhhv
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Angstrofluidic Features of Water Confined in Micropores: Effect of Pore Size and Surface Functionality on Mapping of Equilibrium Isotherm Types

, Authors: Steven William Rutherford
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-1nn5n
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Electron Spillover into Water Layers: A Quantum Leap in Understanding Capacitance Behavior

, Authors: Lang Li, Thorben Eggert, Karsten Reuter, Nicolas G. Hörmann
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-hx7t5
 
Category: Nanoscience
,
Working Paper
, Title:

Quantum Dot or Not? The Effect of Ligands on the Nature of Excitations in CdS Nanoparticles.

, Authors: Eimear Madden, Martijn Zwijnenburg
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-wb2fl
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular deep learning at the edge of chemical space

, Authors: Derek van Tilborg, Luke Rossen, Francesca Grisoni
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-qj4k3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of 1,3-bis-trifluoromethylated-(hetero)cyclohexane-2-carboxylates

, Authors: Morgane Mando, Dylan Smith, Jan-Niklas Boyn, Alexander Grenning
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-bzjl4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

dTAT1: An Unnatural Nucleoside Exhibiting Low Photocytotoxicity for Genetic Code Expansion

, Authors: Chris Acquah, Sourav Seth, Chuang Feng, Steffen Jockusch, Liraz Levi, Nitza Falcón-Cruz, Lingjun Li, Carlos Crespo-Hernández
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-ql6hv
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A Graph Theory-Based Algorithm for the Reduction of Atmospheric Chemical Mechanisms

, Authors: Forwood Wiser, Siddhartha Sen, Zhizhao Wang, Julia Lee-Taylor, Kelley Barsanti, John Orlando, Daniel Westervelt, Daven Henze, Arlene Fiore, Alexander Berman, Reese Carter, V. Faye McNeill
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-5s46n
 
Category: Materials Chemistry
,
Working Paper
, Title:

Self-organization of gold nanoparticles capped with liquid crystalline azobenzene ligands: the effect of terminal groups on particle arrangements

, Authors: Jun Yoshida, Nobuyuki Hara, Ran Kato
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-0tl66
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Water molecular dynamics during dough heating by Fast Field Cycling Nuclear Magnetic Resonance

, Authors: Corinne Rondeau-Mouro, Anne-Laure Rollet
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-5glpd
 
Category: Organic Chemistry
,
Review
, Title:

Advancing Organic Chemistry Using High-Throughput Experimentation

, Authors: Reem Nsouli, Gaurav Galiyan, Laura K.G. Ackerman-Biegasiewicz
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-5mfwk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Theory of Field-Dependent NMR Shifts in Paramagnetic Molecules

, Authors: Lucas Lang, Letizia Fiorucci, Giacomo Parigi, Claudio Luchinat, Enrico Ravera
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-1z8v9-v2
 
Category: Energy
,
Working Paper
, Title:

Harnessing Self-Condensing Vinyl Copolymerization for Well-Defined Redox-Active Hyperbranched Polymers Enabled by Flow Chemistry

, Authors: Yi Lv, Yuqing Zhang, Feichen Cui, Yipeng Zhang, Zixiao Wang, Junlong Yang, Qinzhe Liu, Yingshuai Zhao, Yijun Zheng, Chao Xu, Jiajun Yan
Version undefined posted 17 March 2025
Posted
Mar 17, 2025
10.26434/chemrxiv-2025-c7j5z-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Investigation of the Possible Ferroelectric-to-Paraelectric Transition in Bismuth Oxychloride

, Authors: Dinesh Singh, Pankaj Poddar
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-k3frp
 
Category: Catalysis
,
Review
, Title:

Electrolyte effects in proton-electron transfer reactions and implications for renewable fuels and chemicals synthesis

, Authors: Paula Sebastián-Pascual, Antonia Herzog, Yirui Zhang, Yang Shao-Horn, María Escudero-Escribano
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-g7f6v
 
Category: Catalysis
,
Working Paper
, Title:

An Electrochemical Amidation/C-H Halogenation Cascade for the Sustainable Synthesis of Halogenated N-Aryl Amides, Carbamates and Ureas

, Authors: Sudipta Ponra, Ruzal Sitdikov, Alyssio Calis, Oscar Verho
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-pjgx8
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Biomarkers of Puga Hot Spring, Ladakh, India: Tracing plausible Prebiotic Pathways and Biogenic Metabolites

, Authors: Amritpal singh chaddha, Sunil Kumar Shukla, Kamlesh Kumar, Anupam Sharma, M.G. Thakkar, Devendra kumar Patel, G.N.V. Satyanarayana
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-qm684
 
Category: Organic Chemistry
,
Working Paper
, Title:

Chiral Potassium Brønsted Base-Catalyzed Stereoselective Synthesis of 1,3-Diols via a Tandem Allylic Isomerization/Asymmetric Aldol–Tishchenko Reaction

, Authors: Hiroki Ishikawa, Masahiro Sai
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-w9479
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Data Scaling and Generalization Insights for Medicinal Chemistry Deep Learning Models

, Authors: Jacky Chen, Yunsie Chung, Jonathan Tynan, Chen Cheng, Song Yang, Alan Cheng
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2024-bznm6-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Mixtures of alcohols for colloidal syntheses of nanoparticles: Benefits of [ethanol+glycerol] in alkaline water for surfactant-free gold nanoparticles

, Authors: Julie Christine Hamer Larsen, Astrid Nymann Porsgaard, Leander Vinding, Aleksandra Smolska, Jonathan Quinson
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-ct21t-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Theoretical Calculation of Paternó-Büchi reaction between methanal and (2,2-dimethyl-1,3-dioxan-5-ylidene)methanamine in twisted-boat conformation

, Authors: Ka Wa Fan
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-qw32n-v2
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Citrus IntegroPectin: a multifunctional bioactive phytocomplex with large therapeutic potential

, Authors: Rosaria Ciriminna, Valentina Di Liberto, Chiara Valenza, Giovanna Li Petri, Giuseppe Angellotti, Lorenzo Albanese, Francesco Meneguzzo, Mario Pagliaro
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2024-45v17-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Approaching Hypothetical RbTl in Experiment and Theory – X-Ray Structure Determination of Cs1-xRbxTl (x=0.18, 0.42) and a Solid Solution K1-xRbxTl (x≤0.69)

, Authors: Vanessa F. Schwinghammer, Saleem A. Khan, Susanne M. Tiefenthaler, Tomáš Kovářík, Jan Minar, Stefanie Gärtner
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-cwkdk-v2
 
Category: Catalysis
,
Working Paper
, Title:

Blockage effects in the chemotaxis of diffusiophoretic particles

, Authors: Zehao Song, Matthew Farnese, Ahis Shrestha, Monica Olvera de la Cruz
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-l6bhl
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An Automated On-The-Fly Optimization of Resource Allocation for Efficient Free Energy Simulations

, Authors: S. Benjamin Koby, Evgeny Gutkin, Shree Patel, Maria Kurnikova
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2023-rtpsz-v3
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Organoids Producing Materials

, Authors: Quentin Moana Perrin, Ali Miserez
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-x885b-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Large-scale characterization of chemical bonding and topology in the Materials Project database

, Authors: Lionel Zoubritzky, François-Xavier Coudert
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2024-gsk41-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Adapted DFTB3 repulsive potentials reach DFT accuracy for hydride transfer reactions in enzymes

, Authors: José Luís Velázquez-Libera, Rodrigo Recabarren, David Adrian Saez, Carlos Castillo, J. Javier Ruiz-Pernía, Iñaki Tuñón, Esteban Vöhringer-Martinez
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2024-kkwwg-v4
 
Category: Polymer Science
,
Working Paper
, Title:

Physics-Guided Neural Networks for Transferable Property Prediction in Architecturally Diverse Copolymers

, Authors: Shengli Jiang, Michael Webb
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2024-ld2k6-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Benjamin Atterberry, Piotr Paluch, Andrew Lamkins, Wenyu Huang, Aaron Rossini
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-d51r9-v2
 
Category: Energy
,
Working Paper
, Title:

Reducing Electric Vehicle Range Anxiety with Trip-Specific Charge Usage Predictions

, Authors: Souryadeep Mondal, Hemanth Neelgund Ramesh, Xiao Ma, Shuan Cheng, Tristan Angeles, Shijing Sun
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2024-ztnx9-v2
 
Category: Chemical Education
,
Review
, Title:

Integrating AI in Education: Navigating UNESCO Global Guidelines, Emerging Trends, and Its Intersection with Sustainable Development Goals

, Authors: Yali Li, Laura Tolosa, Francklin Rivas-Echeverria, Ronald Marquez
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-wz4n9
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A mild protecting-group free strategy for neoglycoconjugate synthesis

, Authors: Princey Raju, Chunhua Dong, Craig Garen, Michael Woodside, Christopher Cairo
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-r55jw
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Elucidation of the Mechanism of Partial Activation of EPAC1 Allosteric Modulators by Markov State Modelling

, Authors: Adele Hardie, Frederick Powell, Silvia Lovera, Stephen Yarwood, Graeme Barker, Julien Michel
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-sgfdw
 
Category: Nanoscience
,
Working Paper
, Title:

Scalable Force Fields for Metal-Mediated DNA Nanostructures

, Authors: William Livernois, Olaiyan Alolaiyan, Arpan De, M. P. Anantram
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-l24qq
 
Category: Nanoscience
,
Working Paper
, Title:

TuNa-AI: a hybrid kernel machine to design tunable nanoparticles for drug delivery

, Authors: Zilu Zhang, Yan Xiang, Joe Laforet Jr., Ivan Spasojevic, Ping Fan, Ava Heffernan, Christine E. Eyler, Kris C. Wood, Zachary C. Hartman, Daniel Reker
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-r8mvz
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The origin of the unequal catalytic acceleration of ligand exchange at Pd(II) center by ReO4–

, Authors: Tsukasa Abe, Satoshi Takahashi, Shuichi Hiraoka
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-bkl88
 
Category: Organic Chemistry
,
Working Paper
, Title:

Racemization-free peptide bond formation via 2-nitrobenzensulfonyl strategy for diastereoselective synthesis of (Z)-fluoroalkene-type peptidomimetcs

, Authors: Chihiro Iio, Kohei Sato, Nobuyuki Mase, Tetsuo NARUMI
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-wn98j
 
Category: Materials Science
,
Working Paper
, Title:

Structural and dynamical impact of water dilution on egg yolk properties

, Authors: Floriane Gerony, Agathe Fanost, Zlanseu Ruth Tan, Natalie Malikova, Laurent Michot, Marie Poirier-Quinot, Laurence de Viguerie, Maguy Jaber, Guillaume Mériguet, Anne-Laure Rollet
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-5t6t2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Molecular dynamic simulations of a hexagonal liquid crystalline phase to study drug partitioning and release mechanisms

, Authors: Diyar Altun, Xiguo He, Christel Bergström, Madlen Hubert, Shakhawath Hossain
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-9pfz8
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

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

, Authors: Soosan Bahramian, Fariba Amiri, Uldis Silins, William B. Anderson, Mike Stone, Monica B. Emelko
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-gbt98
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Addressing sustainability challenges in peptide synthesis with flow chemistry and machine learning

, Authors: Kristóf Ferentzi, Viktor Farkas, András Perczel
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-93c25
 
Category: Physical Chemistry
,
Working Paper
, Title:

Evaluating the Tamm-Dancoff Approximation for Two-Photon Absorption Properties

, Authors: Ismael A. Elayan, Ryan Johannson, Alex Brown
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-q2j14
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ascorbate Peroxidase (APEX2) Activates Dihydrotetrazine Oxidation for Rapid Bioorthogonal Chemistry in Living Cells

, Authors: Sophia Neglia, Amanda Tallon, Christopher am Ende, Colin Thorpe, Joseph Fox
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-prsq2
 
Category: Materials Science
,
Working Paper
, Title:

Dynamic Glassy Molecular Solids

, Authors: Pramita Kundu, SUROJIT BHUNIA, James Fraser Stoddart
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-9fdpb
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Machine Learning anomaly detection of automated HPLC experiments in the Cloud Laboratory

, Authors: Filipp Gusev, Benjamin C Kline, Ryan Quinn, Anqin Xu, Ben Smith, Brian Frezza, Olexandr Isayev
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-7ggzl
 
Category: Catalysis
,
Working Paper
, Title:

Transferable Machine Learning Interatomic Potential for Pd-Catalyzed Cross-Coupling Reactions

, Authors: Dylan Anstine, Roman Zubatyuk, Liliana Gallegos, Robert Paton, Olaf Wiest, Benjamin Nebgen, Travis Jones, Gabe Gomes, Sergei Tretiak, Olexandr Isayev
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-n36r6
 
Category: Materials Chemistry
,
Working Paper
, Title:

Exploring foundational machine learned potentials for treating the high temperature dynamics of metal-organic frameworks

, Authors: Connor W. Edwards, Jack D. Evans
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-t70d5
 
Category: Physical Chemistry
,
Working Paper
, Title:

MAR_CCT: Marburg program for modelling charge carrier transport

, Authors: Martin Schäfer, Karl-Michael Weitzel
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-sc9c7
 
Category: Physical Chemistry
,
Working Paper
, Title:

Feshbach resonances in the H2(v=1)+OD→H+HOD reaction

, Authors: Shu Liu, Dong H. Zhang
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-2k7wc
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Probing early α-Synuclein oligomers: Insights into aggregation pathways of NACore and preNAC segments probed by Trapped Ion-Mobility Mass Spectrometry and Fluorescence Spectroscopy

, Authors: Agathe Depraz Depland, Stephanie Mikromanolis, Iuliia Stroganova, Anouk Rijs
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-n1zwv
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Amino Acid Profile of Selected Arthropod Hemolymph in Zaria, Kaduna State, Nigeria

, Authors: jocelyn Agbanu, Umar Yahaya Abdullahi, Vantsawa Philip Anthony, Dikwa Karderem Bukar, Garba Umaru Musa
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-hm2fc
 
Category: Physical Chemistry
,
Working Paper
, Title:

Excitation Energy Transfer from Single Rare-Earth Upconversion Nanoparticles to Organic Conjugated Polymer Film: a Super-Resolved Microscopic Study

, Authors: Syoji Ito, Hirotaka Kageyama, Takato Mizoguchi, Bhagya Lakshmi S. B., Hikaru Sotome, Ali Eftekhari, Aude Bouchet, Michel Sliwa, Hiroshi Miyasaka
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-jt4sg-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Machine Learning-Enhanced Optical Monitoring for Identifying Pitting-Susceptible Zones in 316L Stainless Steel

, Authors: Aleksei Makogon, Leonardo Bertolucci Coelho, Jon Ustarroz, Philippe Decorse, Frédéric Kanoufi, Slava SHKIRSKIY
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2025-xqprl-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Machine Learning-Guided Synthesis of Prospective Organic Molecular Materials: An Algorithm with Latent Variables for Understanding and Predicting Experimentally Unobservable Reactions

, Authors: Kazuhiro TAKEDA, Naoya OHTSUKA, Toshiyasu SUZUKI, Norie MOMIYAMA
Version undefined posted 18 March 2025
Posted
Mar 18, 2025
10.26434/chemrxiv-2023-bvvdb-v8
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Prophylactic Effect of Selected Arthropod Haemolymph on Trypanosoma brucei brucei Experimentally Infected Mice

, Authors: Jocelyn Iyowamhe Agbanu, Umar Yahaya Abdullahi, Vantsawa Philip Anthony, Dikwa Karderam Bukar, Umaru Garba Musa
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2025-h9vcc
 
Category: Catalysis
,
Working Paper
, Title:

How does the Ni-Ga Alloy Structure Tune Methanol Productivity and Selectivity?

, Authors: Nora Zimmerli, Andres-Felipe Usuga, Stefano Checchia, Aleix Comas Vives, Christoph Müller, Paula Abdala
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2025-rsqr9
 
Category: Catalysis
,
Working Paper
, Title:

A Catalytic Asymmetric Intramolecular [4 + 1]-Cycloaddition for the Total Synthesis of Terpene Alkaloid Natural Products

, Authors: Wen Xiu, Calvin Huffman, William Swann, Christina Li, Christopher Uyeda
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2025-mh3h8
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Dynamics and Interplay of the Binding Pockets in the Glycine Receptor

, Authors: Guangpeng Xue, Jacob Adam Clark, Cambrin Kemble-Diaz, Alessandro Crnjar, Carla Molteni
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2025-8148x
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Design of new thorium nuclear clock materials based on polyatomic ions

, Authors: Harry Morgan, Hoang Bao Tran Tan, Andrei Derevianko, Ricky Elwell, James Terhune, Eric Hudson, Anastassia Alexandrova
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2025-z2bkd
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Multi-Method Material Selection for Adsorption using Inducing Points, Active Learning, and Bayesian Optimization Approaches

, Authors: Etinosa Osaro, Ashiat Bakare, Yamil Colón
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2025-34m4w
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Evolutionary Machine Learning of Physics-Based Force Fields in High-Dimensional Parameter-Space

, Authors: David van der Spoel, Julian Marrades, Kristian Kriz, A. Najla Hosseini, Alfred Nordman, Joao Paulo Ateide Martins, Marie-Madeleine Walz, Paul J. van Maaren, Mohammad Mehdi Ghahremanpour
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2025-0tw95
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic Resonance Theory: Parametric Uncertainty in Microkinetic Predictions of Dynamic Rate Enhancement

, Authors: Sallye Gathmann, Seongjoo Jung, Paul Dauenhauer
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2025-f6hbv
 
Category: Polymer Science
,
Working Paper
, Title:

Repairing Sequence-Induced Defects in Charge-Imbalanced Polyampholyte Hydrogels

, Authors: Shanhao Feng, Shilei Zhu, Yang Qiao, Wenwen Yu, Fengbo Zhu, Ya Nan Ye, Qiang Zheng
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2025-v109w
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Alejandro Perez Paz
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2024-6kdjr-v2
 
Category: Catalysis
,
Working Paper
, Title:

The natural redox cofactor PQQ enables photocatalytic radical cyclizations

, Authors: Srishti Ballabh Bahukhandi, Andreas Sebastian Klein, Ghulam Mustafa, Maria Weyh, Alexandra Walter, Erling Thyrhaug, Jürgen Hauer, Golo Storch, Cathleen Zeymer
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2025-cz860-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational evaluation of the binding of activated ribonucleotides in nonenzymatic RNA template copying

, Authors: Barbara Katarzyna Lech, Boluwatife B. Ogunnaiya, Elizaveta F. Petrusevich, Rafał Szabla
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2024-46lf6-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Andy Jiang, Henry Schaefer III, Justin Turney
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2025-77dmp-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Quasi-bound State as a Predictor of Relative Binding Free Energy

, Authors: Álvaro Serrano-Morrás, Yvonne Westermaier, Maciej Majewski, Xavier Barril
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2025-tq3bh-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

3D2SMILES: Translating Physical Molecular Models into Digital DeepSMILES Notations Using Deep Learning

, Authors: Wenqi Guo, Yiyang Du, Mohamed Shehata
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2024-zvcb4-v4
 
Category: Organic Chemistry
,
Working Paper
, Title:

The Critical Helping Hand of Water: Theory Shows the Way to Obtain Elusive, Granular Information about Kinetic Asymmetry Driven Systems

, Authors: Priyam Bajpai, Shrivatsa Thulasiram, Kumar Vanka
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2024-706kv-v3
 
Category: Catalysis
,
Working Paper
, Title:

The Sabatier Principle Revisited: The Role of Electronic Properties in Simple Catalytic Reactions

, Authors: Ramon Miranda-Quintana, Niklas Adebar, Moritz Schulze, Jens Smiatek
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2025-6l0lb
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Fourier transform data analysis for mass spectra of small polymers and pyrolysates with accurate-mass data and mass defect preprocessing.

, Authors: Robert Cody
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2025-419nt
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Density Matrix Embedding Pair-Density Functional Theory for Molecules

, Authors: Shreya Verma, Matthew R. Hermes, Laura Gagliardi
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2025-rz7bq
 
Category: Materials Chemistry
,
Working Paper
, Title:

Data-driven discovery of water-stable metal-organic frameworks with high water uptake capacity

, Authors: Akash Ball, Gianmarco Terrones, Shuwen Yue, Heather Kulik
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2025-mz223
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Compound-Specific and Intramolecular δ15N analysis of a Poly-Nitrogenous Amino Acid: Histidine

, Authors: Charlotte Wing Man Lee, Mark Altabet, Jesus Baca, Jason Barrera, Lin Zhang
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2025-tkkq5
 
Category: Materials Chemistry
,
Working Paper
, Title:

Descriptor of Non-Local Effects in Oxidative Surface Bonding in Metal-Oxides

, Authors: Neha Bothra, Ara Cho, Benjamin Comer, Kirsten Winther, Michal Bajdich
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2025-67l8k
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Design of 2-aminobenzothiazole derivatives targeting trypanosomatid PTR1 by a multidisciplinary fragment-based approach

, Authors: Joanna Panecka-Hofman, Pasquale Linciano, Ina Pöhner, Edyta Dyguda-Kazimierowicz, Wiktoria Jedwabny, Giacomo Landi, Nuno Santarem, Gesa Witt, Bernhard Ellinger, Maria Kuzikov, Rosaria Luciani, Stefania Ferrari, Stefano Mangani, Cecilia Pozzi, Anabela Cordeiro-da-Silva, Sheraz Gul, Maria Paola Costi, Rebecca Wade
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2025-lw0rp
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Optimal cyclic reflux operational policy for ternary mixtures separation

, Authors: Marija Stojkovic
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2025-b82jd
 
Category: Analytical Chemistry
,
Working Paper
, Title:

MASSISTANT: A Deep Learning Model for De Novo Molecular Structure Prediction from EI‑MS Spectra via SELFIES Encoding

, Authors: John Mommers, Lazar Barta, Marcin Pietrasik, Anna Wilbik
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2025-qchjl
 
Category: Nanoscience
,
Working Paper
, Title:

Paving a pathway for bright red-emitting Eu-loaded albumin nanoparticles fabrication

, Authors: Pavel Khramtsov, Zarina Galaeva, Ekaterina Khramtsova, Rustem Zairov, Alexey Dovzhenko, Vadim Vasilyev, Artem Minin, Maria Bochkova, Mikhail Rayev
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2025-fcd88
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A 3D-Printed Plate Handler for Automated Handling of Well Plates on the Opentrons OT-2

, Authors: Robert Bolt, David Shorthouse, Michael Cook
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2025-n95kk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Molecularly defined glycocalyx models reveal AB5 toxins recognize their target glycans superselectively

, Authors: Laia Saltor Núñez, Vajinder Kumar, James F. Ross, Jonathan P. Dolan, Sumitra Srimasorn, Xiaoli Zhang, Ralf P. Richter, W. Bruce Turnbull
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2025-bf93l
 
Category: Physical Chemistry
,
Working Paper
, Title:

Quantum-Embedded Equation-of-Motion Coupled-Cluster Approach to Single-Atom Magnets on Surfaces

, Authors: Maristella Alessio, Tobias Schaefer, Thomas-C. Jagau, Andreas Grueneis
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2025-8rpvf
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of oxasilolanes by TBAT-catalyzed hydroxyl-directed hydrosilylation

, Authors: Tess Billmire, Adam Jones, Sarah Maffett, Gregory O'Neil
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2025-htc0s
 
Category: Organic Chemistry
,
Working Paper
, Title:

Engineering Optical Anisotropy in Paramagnetic Organic Crystals: Dichroism of Nitronyl Nitroxide Radicals

, Authors: Matvey Shurikov, Yuliana Kolesnikova, Darya Votkina, Pavel Abramov, Taisiya Sukhikh, Galina Romanenko, Sergey Veber, Dmitry Gorbunov, Nina Gritsan, Giuseppe Resnati, Evgeny Tretyakov, Vadim Kukushkin, Pavel Postnikov, Pavel Petunin
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2025-g26qd
 
Category: Organic Chemistry
,
Working Paper
, Title:

Chemical and Spectroscopic Studies of Benzimidazolenium Ion: Reactivity of a Formally Antiaromatic endo-Heterocyclic Nitrenium Ion

, Authors: Donald Hong, Daniel Falvey
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2025-g3t7w
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Cavity quantum electrodynamics complete active space self consistent field theory

, Authors: Nam Vu, Kenny Ampoh, Jonathan Foley
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2025-q6rfm
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A comparative study of conductive 3D printing filaments for electrochemical sensing applications pretreated by alumina polishing, electrochemical activa-tion, and electrodeposition of Au nanoparticles

, Authors: Shakir Ahmed, Enock Arthur, Kelly Orbzut, Ricoveer Shergill, Alexa Williams, Kelvin Wamalwa, Wanlu Li, Bhavik Patel, Glen O'Neil
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2025-q3z8j
 
Category: Nanoscience
,
Working Paper
, Title:

Laser-Engineered Iridium-Based Nanoparticles with High Activity and Stability

, Authors: Huize Wang, Philipp Pfeifer, Wenwei Lai, Andreas Göpfert, Sumin Lim, Wei Zhao, A.Lucía Morales, Mattis Goßler, Marko Malinovic, Pallabi Bhuyan, Walter Parada, Pavlo Nikolaienko, Karl Mayrhofer, Guilherme V. Fortunato, Andreas Hutzler, Marc Ledendecker
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2025-nr4f2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Automated Reaction Exploration of Ozonation Processes for Model Olefins in Water

, Authors: Enric Petrus, Livia A. Hunkeler, Markus Reiher, Urs von Gunten, Thomas B. Hofstetter
Version undefined posted 19 March 2025
Posted
Mar 19, 2025
10.26434/chemrxiv-2025-cf5pg
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Accelerating Cross-Modality Reaction Optimization via Robotically Automated Vacuum Enabled Direct-inject Mass Spectrometry (RAVE MS)

, Authors: Daniel Holland-Moritz, Sarah Moor, Joseph Parry, Elliot Medcalf, Claire Eberle, Andrew Strakham, Shane Grosser, Hang Hu, Noah Dunham, Maximillian Gantz
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2025-g242r
 
Category: Physical Chemistry
,
Working Paper
, Title:

Accelerated Chlorination at the Surface of Organic Aerosol

, Authors: Liron Cohen, Amro Dodin, Kevin Wilson, David Limmer
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2025-r0wcd
 
Category: Organic Chemistry
,
Working Paper
, Title:

Direct Site-selective Deoxygenation of Benzylalcohol Derivatives

, Authors: Satoshi Yagi, Kazuhiro Morisaki, Yoshihiro Sato
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2025-g44w8
 
Category: Nanoscience
,
Working Paper
, Title:

Barrierless Crystallization in Glassy Precursors Drives Zeolite Formation

, Authors: Debdas Dhabal, Suvo Banik, Andressa Bertolazzo, Henry Chan, Subramanian Sankaranarayanan, Valeria Molinero
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2025-k5vbk
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Carboranes without Cage Carbons: closo-Dodecaborate Mimics of Neutral closo-Carboranes

, Authors: Austin Ready, Varun Tej Raviprolu, Tyler Kerr, Joseph W. Treacy, Mei Matsumoto, Prairie Hammer, Ellen Sletten, K. N. Houk, Alexander Spokoyny
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2025-w4vvr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exploring Chemistry and Catalysis by Biasing Skewed Distributions via Deep Learning

, Authors: Zhikun Zhang, GiovanniMaria Piccini
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2025-cvb1v-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Catalytic Glutathione Oxidation and Platinum(IV) Prodrug Activation via a Ruthenium-Flavin Catalyst

, Authors: Juan Sánchez-Camacho, Ana C. Carrasco, German E. Pieslinger, Álvaro Martínez, Ryszard Lobinski, Luisa Ronga, Luca Salassa
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2025-zlh66-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Life Cycle Based Risk and Opportunity Mapping: A systematic collaborative procedure to integrate environmental and health aspects in early innovation as possible pre-screening to the safe and sustainable by design assessments

, Authors: Therese Kärnman, Steffen Schellenberger, Marie Gottfridsson, Maja Halling, Kristin Johansson, Tomas Rydberg, Jutta Hildenbrand
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2025-p93rp-v2
 
Category: Materials Science
,
Working Paper
, Title:

Quantifying acetylation-induced changes in the plant secondary cell wall structure and dynamics

, Authors: Murtaza Barkarar, Daipayan Sarkar, Christopher Hunt, Josh Vermaas
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2024-zj7sn-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Electric Field’s Dueling Effects through Dehydration and Ion Separation in Driving NaCl Nucleation at Charged Nanoconfined Interfaces

, Authors: Ruiyu Wang, Pratyush Tiwary
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2024-00f19-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Role of Counterion Size in Defining Star-Shaped Polyelectrolytes Thermodynamics, Conformations, and Ion Dynamics

, Authors: Andrea Tagliabue, Massimo Mella
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2024-mf7f8-v2
 
Category: Materials Science
,
Working Paper
, Title:

Solid–Liquid Interfaces in MARTINI 3: Modeling Approaches and the Case Study of Silica Surfaces in Water

, Authors: Sonia Cambiaso, Andrea Tagliabue, Davide Bochicchio, Antonio Tinti, Fabio Rasera Figueiredo, Alberto Giacomello, Luca Monticelli, Giulia Rossi
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2024-bkmwz-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Investigating Molybdenum and Tungsten Carbonyls as a Bridge Between Elemental Chalcogens and CO: Formation of COS and Selenium Complexes

, Authors: Tobias Sherbow, Haley Smith, Keyan Li, Lev Zakharov, Michael Pluth
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2023-hp0mt-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Chat-Microreactor: A Large-Language-Model-Based Assistant for Designing Continuous Flow Systems

, Authors: Yongqi Pan, Qinfan Xiao, Fangyu Zhao, Zhenhao Li, Jianyang Liu, Shafqat Ullah, Kang Hui Lim, Tianyi Huang, Zhiyuan Yu, Claudia Li, Dingyan Zhang, Qiangqiang Xue, Qiang Chen, Sibudjing Kawi, Yujun Wang, Guangsheng Luo
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2024-52g9l-v2
 
Category: Catalysis
,
Working Paper
, Title:

Metal-Free Catalytic Cross-Coupling of Esters and Boranes

, Authors: Gabriella Morin, Christina McCabe, Douglas Turnbull, Victoria Pham-Tran, Marc-André Légaré
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2025-qfdlq-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Insights into Electrolyte Reactivity at the Li Metal Surface from Density Functional Theory

, Authors: Garvit Agarwal, Casey N. Brock, Rishabh D. Guha, Karun K. Rao, James M. Stevenson, Subodh C. Tiwari, Alexandr Fonari, Leif D. Jacobson, H. Shaun Kwak, Mathew D. Halls
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2025-fvq6k
 
Category: Energy
,
Working Paper
, Title:

First Observation and Mitigation of Ni-Leaching Mediated Degradation to Enhance Stability of Ni-rich Layered Cathodes in Solid-State Batteries

, Authors: Abhirup Bhadra, Jacob Otabil Bonsu, Maxime Brunisholz, Tongjun Luo, Lars Thomsen, Wesley Dose, Dipan Kundu
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2025-r1nf2
 
Category: Physical Chemistry
,
Working Paper
, Title:

On Molecule Symmetry, Latent Heat, and Entropy

, Authors: Henmei Ni
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2025-dtd2t
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Crystal-Engineering of Cyanoborate-Bridged Cubane-Type Tetranuclear Ru Complex: Synthesis, Pseudopolymorphism, and Coordination Polymer Formation

, Authors: Takumi Tominaga, Ryo Sumitani, Ken'ichi Aoki, Tomoyuki Mochida
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2025-z8plj
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electrochemical Oxidation of Benzyl Alcohols via Hydrogen Atom Transfer Mediated by 2,2,2-Trifluoroethanol

, Authors: Takahiro Kawajiri, Masahiro Hosoya, Satoshi Goda, Eisuke Sato, Seiji Suga
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2025-zw2n4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Microenvironments Explain the Mismatch between Photochemical Absorptivity and Reactivity

, Authors: Joshua A. Carroll, Fred Pashley-Johnson, Maciej Klein, Theresa Stephan, Ajay K. Pandey, Michael Walter, Andreas-Neil Unterreiner, Christopher Barner-Kowollik
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2025-1tlh1
 
Category: Organic Chemistry
,
Working Paper
, Title:

1-Arylallyloxysilanes as Formal Precursors to Potassium Homoenolate Equivalents of Ketones

, Authors: Shuto Okuda, Yutaka Narita, Rikuo Hayashi, Taro Udagawa, Masahiro Sai
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2025-t0vx1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Bismuth-Selenium Peptides and Proteins: Thermodynamic Stability Meets Kinetic Inertness for Medicinal Applications

, Authors: Pritha Ghosh, Katarina Trajković, Toshiki Takei, Hironobu Hojo, Christoph Nitsche
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2025-zl4sn
 
Category: Materials Chemistry
,
Working Paper
, Title:

Structural origin of disorder-induced ion conduction in NaFePO4 cathode materials

, Authors: Rasmus Christensen, Kristin Aslaug Persson, Morten Mattrup Smedskjær
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2025-9sf4n
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Equivalence Between Synthetic Decoupling and 2-Field Autocorrelation NMR Spectroscopy

, Authors: Diego Carnevale
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2025-g4pqn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Atomic Orbits in Molecules and Materials for Improving Machine Learning Force Fields

, Authors: Anton Charkin-Gorbulin, Artem Kokorin, Huziel E. Sauceda, Stefan Chmiela, Claudio Quarti, David Beljonne, Alexandre Tkatchenko, Igor Poltavsky
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2025-02rvz
 
Category: Polymer Science
,
Working Paper
, Title:

Birch-bark suberin-reconstructed polyester film as packaging materials

, Authors: Raffaele Perrotta, Isabella Kwan, Veerababu Polisetti, Monica Ek, Anna J. Svagan, Mikael S. Hedenqvist
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2025-7mjjt
 
Category: Organic Chemistry
,
Working Paper
, Title:

Bulky Bipyridine-Type Ligand-Enabled para-Selective C–H Borylation of Aromatic Compounds

, Authors: Taisei Enta, Genki Yoshino, Yoichiro Kuninobu
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2025-2xm3m
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Generative Design of Singlet Fission Materials by Revisiting the Use of a Fragment-oriented Database

, Authors: Thanapat Worakul, Rubén Laplaza, J. Terence Blaskovits, Clémence Corminboeuf
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2025-chmsm
 
Category: Organic Chemistry
,
Working Paper
, Title:

Tuning Antiaromaticity through meso-Substituent Orientation in Core-Modified Isophlorins

, Authors: Maika Isoda, Haruna Sugimura, Yusuke Honda, Ken-ichi Yamashita
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2025-nrvzb-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Review
, Title:

Structural and thermodynamic properties of La3+ in chloride-bearing hydrothermal fluids - Insights from a new ab initio-based polarizable force field

, Authors: Rajorshi Chattopadhyay, Sandro Jahn
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2025-h5v4s
 
Category: Catalysis
,
Working Paper
, Title:

C–H functionalization via single atom metathesis of C–H and C–X bonds

, Authors: Tanner Jankins, Barnabé Berger, Françoise Aouane, Sergio Barbeira-Arán, Christophe Didier, Bettina Hürlimann, Claudius Zimmer, Bill Morandi
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2025-fgc4s
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure-Based Modeling of Environment-dependent Protonation States Across LNP Formulations with Atomistic CpHMD

, Authors: Kyle J. Colston, Santiago C. Monsalve, Severin T. Schneebeli
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2025-psmd3
 
Category: Organic Chemistry
,
Working Paper
, Title:

COMPAS-4: a Dataset of (BN)- Substituted Cata-Condensed Polybenzenoid Hydrocarbons – Data Analysis and Feature Engineering

, Authors: Sabyasachi Chakraborty, Itay Almog, Renana Gershoni-Poranne
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2025-sq23g
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Domain adaptable language modeling of chemical compounds identifies potent pathoblockers for Pseudomonas aeruginosa.

, Authors: Georgios Kallergis, Ehsannedin Asgari, Martin Empting, Anna Hirsch, Frank Klawonn, Alice McHardy
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2023-cpkfk-v2
 
Category: Energy
,
Working Paper
, Title:

Polarization-induced breaching of liquid/liquid interface formed with water-in-salt electrolytes

, Authors: Lihao Feng, Michael Goldstein, Yang Wang, Udayan Mohanty, Alexis Grimaud
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2025-hz7h1
 
Category: Materials Science
,
Review
, Title:

Injectable Polymer-Based Approaches 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 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2025-nt10h
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Difluoroacetamide: A Selectively Tunable, Universal 1H and 19F Quantitative NMR Calibrant

, Authors: Jared Wood, Ryan Cohen, Xiao Wang, Robert Thomas Williamson, Mikhail Reibarkh
Version undefined posted 20 March 2025
Posted
Mar 20, 2025
10.26434/chemrxiv-2025-8bpqx
 
Category: Materials Science
,
Review
, Title:

Mini review

, Authors: ASHRAF ABBAS, Osama A I Ali
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-fr2wj
 
Category: Materials Science
,
Review
, Title:

Comparative study on protocols to prepare slippery liquid-like PDMS coatings - pitfalls and time-savers

, Authors: Isaac J. Gresham, Hernan Barrio-Zhang, Jae Hyung Cho, Behrooz Khatir, Gary G. Wells, Kevin Golovin, Glen McHale, Chiara Neto
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-hnwz1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Controlling electron flow in carbofluorescein voltage indicators

, Authors: Jack McCann, Katharine Henn, Susanna Yaeger-Weiss, Minyi He, Evan Miller
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-kd80g
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Detecting apelin isoforms in human plasma using LC-MS/MS

, Authors: Maxwell Zeigler, Rozenn N. Lemaitre, Nona Sotoodehnia, Rheem Totah
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-0c86q
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Minimalistic Deep Graph Learning Approach for Protein-Ligand Binding Affinity: One Step Towards Generalization

, Authors: Ulises Rojas-Castañeda, Gabriel A. Argüelles-Arjona, Víctor H. Ramón-Cetina, Norberto Sánchez-Cruz
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-0wkrd
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stereoselective Total Synthesis of Nimbolide

, Authors: David Ryffel, Peter Ryffel, Matteo Martinelli, Vineet Pillai, David Sarlah
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-517d2
 
Category: Catalysis
,
Working Paper
, Title:

Alternating Selective Copolymerization of Lactide and (epsilon)-Caprolactone with Dizinc Complexes of Modular, Binucleating Bis(pyrazolyl)alkanes

, Authors: Zipeng Gu, Pratyush Naik, Robert Comito
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-d773q
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Deep Graph Kernel Learning for Material and Atomic Level Uncertainty Quantification in Adsorption Energy Prediction

, Authors: Osman Mamun, Chenlu Yang, Shuwen Yue
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-pfng2-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Quantifying design principles for light-emitting materials with inverted singlet-triplet energy gaps

, Authors: Varun Rishi, Ali Abou Taka, Hrant Hratchian, Laura McCaslin
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-p2lfw-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine learning reveals structural characteristics of stereochemistry-specific interdigitation of synthetic monomycoloyl glycerol analogs

, Authors: Suvi Heinonen, Artturi Koivuniemi, Matthew Davies, Mikko Karttunen, Camilla Foged, Alex Bunker
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2024-nmm8w-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Long Molecular Wires and the Auto-ionization of Water

, Authors: Yinan Xu, Samuel Varner, Yezhi Jin, Gustavo Pérez-Lemus, Joan Montes de Oca, Paul Nealey, Seth Darling, Zhen-Gang Wang, Juan de Pablo
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2024-f9bv7-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

AlphaFold2-RAVE: Protein Ensemble Generation with Physics-Based Sampling

, Authors: Da Teng, Vanessa J. Meraz, Akashnathan Aranganathan, Xinyu Gu, Pratyush Tiwary
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-q3mwr-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Knowledge-Informed Molecular Design for Zeolite Synthesis Using General-Purpose Pretrained Large Language Models Toward Human-Machine Collaboration

, Authors: Shusuke Ito, Koki Muraoka, Akira Nakayama
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2024-wqxl7-v7
 
Category: Materials Science
,
Working Paper
, Title:

CoRE MOF DB: a curated experimental metal-organic framework database with machine-learned properties for integrated material-process screening

, Authors: Guobin Zhao, Logan Brabson, Saumil Chheda, Ju Huang, Haewon Kim, Kunhuan Liu, Kenji Mochida, Thang Pham, Prerna Prerna, Gianmarco Terrones, Sunghyun Yoon, Lionel Zoubritzky, François-Xavier Coudert, Maciej Haranczyk, Heather Kulik, Mohamad Moosavi, David Sholl, Ilja Siepmann, Randall Snurr, Yongchul Chung
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2024-nvmnr-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Investigating the electroactivity of short chain fatty acids on carbon fiber microelectrodes using fast scan cyclic voltammetry

, Authors: Terdha Narla, Uma Nudurupati, Yangguang Ou
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-r8nkf
 
Category: Materials Science
,
Working Paper
, Title:

Crosslink Dynamics Control Injection Force and Flow Profiles of Non-Covalent Gels

, Authors: Noah Eckman, Eric Appel
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-kf4rt
 
Category: Physical Chemistry
,
Working Paper
, Title:

Surface activity of n-carboxylic acids

, Authors: Duc Toan Truong, Chi Minh Phan
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-b9xxw
 
Category: Catalysis
,
Review
, Title:

Toward Predictive Data-Driven Atomistic Modeling of Electrocatalyst Stability and Surface Reconstruction

, Authors: Jiayu Peng
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-12mdb
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Omniligase-1 mediated peptide cyclization for phage display

, Authors: Gemin Fang, Xiaocui Wan, Wenjing Zhu, Huimin Wei, Yanni Zhang, Fenghao Zheng, Hua Zhang, Ying Chen, Junhao Xue, Yuxuan Wang
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-58n67
 
Category: Organic Chemistry
,
Working Paper
, Title:

Rapid Methylation of Aryl Bromides Using Air-Stable DABCO-Bis(Trimethylaluminum) via Nickel Metallaphotoredox Catalysis

, Authors: Jonas Djossou, Andrea Aloia, Luca Capaldo, Demi Snabilie, Morgan Regnier, Antonio Monopoli, Bas de Bruin, Timothy Noel
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-fv54r
 
Category: Energy
,
Working Paper
, Title:

Single-solvent electrolyte system for rechargeable magnesium batteries

, Authors: Seonmo Yang, Jeongheon Seok, Junyoung Choi, Jinyoung Kim, Hyo Chul Ahn, Jihoon Oh, Minkwan Kim, Dongmin Park, Taemin Kang, Ben Dlugatch, Doron Aurbach, Yousung Jung, Jang Wook Choi
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-h1ztf
 
Category: Catalysis
,
Working Paper
, Title:

Hydronium ions inhibit CO2 reduction on coinage metals

, Authors: Max J. Hülsey, Bryan Y. Tang, Sophia Weng, Yogesh Surendranath
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-kpc2c
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Anti-inflammatory effects of polyglycerol sulfates and natural polyanions in type 2 inflammation

, Authors: Clemens Krage, Peyman Malek Mohammadi Nouri, Jens Dernedde, Jayachandran N. Kizhakkedathu, Sarah Hedtrich, Rainer Haag, Katharina Achazi
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-c04n1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Structural and morphological transformations in two new porphyrin-based High-Entropy Metal-Organic Frameworks

, Authors: Rajan R. Bhawnani, Michael L. Barsoum, Ankit Dhakal, Vamsi V. Gande, Roshan Nemade, Prem KR Podupu, Roberto dos Reis, Gaurav Giri, Vikas Berry, Vinayak Dravid, Meenesh R. Singh
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-2vd85
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Shinyscreen: Mass Spectrometry Data Inspection and Quality Checking Utility

, Authors: Todor Kondić, Anjana Elapavalore, Jessy Krier, Adelene Lai, Hiba Mohammed Taha, Mira Narayanan, Emma Schymanski
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-kgz6g
 
Category: Organic Chemistry
,
Working Paper
, Title:

10-Step, Gram-Scale Total Synthesis of (–)-Bipinnatin J

, Authors: Phil Baran, Anthony Rodriguez, Maithili Pokle, Griffin Barnes
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-6d1f5
 
Category: Organic Chemistry
,
Working Paper
, Title:

An Iridium-Lewis Acid Bifunctional Catalyst Enabled Regio- and Enantioselective C(sp2)–H meta-Borylation of α,α-Diarylcarboxamides

, Authors: Netai Aditya, Shovan Das, Ayan Datta, Biplab Maji
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-tx3gk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantifying Multidimensional Effects of Physicochemical Parameters on PFAS Adsorption Using a Hybrid Response Surface Methodology-Machine Learning Approach

, Authors: Harsh V. Patel, Jazmin Green, Hyo-Shin (John) Park, Stephanie Luster-Teasley Pass, Renzun Zhao
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-3wl26
 
Category: Catalysis
,
Working Paper
, Title:

Hydrogen evolution via hydride transfer by a small organic benzothiadiazole-caffeine electrocata-lyst

, Authors: Carlos Enrique Torres-Méndez, Haining Tian
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-xjswq
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Calix[4]arene-supported trigonal and square prisms of Mn and Na

, Authors: Euan Brechin, Lucinda Wilson, Gary Nichol, Scott Dalgarno
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-rvz03
 
Category: Catalysis
,
Working Paper
, Title:

Biocatalytic Thioketal Cleavage Enabled by Enzymatic Bromide Recycling by Vanadium-Dependent Haloperoxidases

, Authors: Manik Sharma, Yue Li, Kyle F Biegasiewicz
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-6wzwq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

CH-pi Interactions Confer Orientational Flexibility in Protein-Carbohydrate Binding Sites

, Authors: Allison M. Keys, David W. Kastner, Laura L. Kiessling, Heather J. Kulik
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-5n9m1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Mapping proton-coupled electron transfer with real space dimensions

, Authors: Adam Srut, Martin Diefenbach, Marvin L. Kronenberger, Benjamin J. Lear, Vera Krewald
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-36d35
 
Category: Physical Chemistry
,
Working Paper
, Title:

From Polyanions to Infinite Chains: Chemical Bonding Evolution in AX3 Polyhalides under Pressure

, Authors: Enrico Bandiello, Álvaro Lobato, Fernando Izquierdo, Hussien Helmy Osman, Alfonso Muñoz, Plácida Rodríguez-Hernández, Francisco Javier Manjón
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-gdx2s
 
Category: Materials Science
,
Working Paper
, Title:

Synthesis and Optical Properties of Single Crystalline Phosphors Gd3In2Ga3O12:RE3+ (RE = Nd3+ and Ho3+) Grown via the Optical Float Zone Method

, Authors: Hasan YILMAZ, Gülsüm Kinik, Masahiko Isobe, Pascal Puphal, Markus Suta, Oliver Clemens
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-5sc2b-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Covalent Organic Frameworks for Water Sorption: The Importance of Framework Physical Stability

, Authors: Wei Zhao, He Li, Bui Duc Thuan, Weidong Chen, Qiang Zhu, Mounib Bahri, Boyu Li, Kexin Yu, Chengjun Kang, Ting Chen, Zekun Wang, Nigel D. Browning, Kian Jon Chua, Dan Zhao
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-c7ct3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Active learning meets metadynamics: Automated workflow for reactive machine learning potentials

, Authors: Valdas Vitartas, Hanwen Zhang, Veronika Juraskova, Tristan Johnston-Wood, Fernanda Duarte
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2024-twmlz-v2
 
Category: Materials Science
,
Working Paper
, Title:

Hierarchical incremental learning deciphers multi-component materials

, Authors: Hanyin Zhang, Nan Lin, Austin Evans, Tonghui Wang, Saied Pratik, Jean-Luc Bredas, Haoyuan Li
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-37nzl-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantification of Reaction Barriers under Diffusion Controlled Conditions

, Authors: Martin M. Maehr, Radu A Talmazan, Maren Podewitz
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-m441k
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Radical Strategy to the Synthesis of Bicyclo[1.1.1]pentyl C−Glycosides

, Authors: Giulio Goti, Alessia Marrese, Simone Baldon, Patricia Gómez Roibás, Giorgio Pelosi, Andrea Sartorel, Luca Dell'Amico
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-0czlj
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Glycosaminoglycans as Polyelectrolytes: Charge, Interaction, and Applications

, Authors: Gergo Peter Szekeres, Eunjin Moon, Johanna K. Elter, Bryce Roper, Jayachandran Kizhakkedathu, Matthias Ballauff, Rainer Haag, Kevin Pagel
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-b0pbp
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Stress Distribution and Scaling Laws for Optimized Fluid Flow in Tree-Like Networks with Triangular Cross-Sections

, Authors: Ashish Garg
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-dpptg
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Theoretical simulation of the molecular structure of a free cyclopentadiene monomer: anticipating the GED experiment

, Authors: Valeriya Mukhina, Alexey Eroshin, Ilya Navarkin, Sergey Shlykov
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2025-gfq94
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

SubTuner: a Physics-Guided Computational Tool for Modifying Enzymatic Substrate Preference and Its Application to Anion Methyltransferases

, Authors: Qianzhen Shao, Asher C. Hollenbeak, Yaoyukun Jiang, Xinchun Ran, Brian O. Bachmann, Zhongyue J. Yang
Version undefined posted 21 March 2025
Posted
Mar 21, 2025
10.26434/chemrxiv-2024-zs8h9-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

High and Ultra-High Temperature Reaction Kinetics by Single Nanoparticle Mass Spectrometry

, Authors: Abigail Friese, Audrey Burrows, Scott Anderson
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-26vjz-v2
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Machine learning transition state geometries and applications in reaction property prediction

, Authors: Isaac W. Beaglehole, Miles J. Pemberton, Elliot H. E. Farrar, Matthew N. Grayson
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2024-wdtz9-v3
 
Category: Polymer Science
,
Working Paper
, Title:

Polyelectrolyte brush bilayer at thermal equilibrium: A density functional theory approach

, Authors: Mike Edwards
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-8pl1m-v2
 
Category: Materials Science
,
Working Paper
, Title:

Self-limiting deposition of copper from copper beta-diketonates and plasma electrons

, Authors: Premrudee Promdet, Pentti Niiranen, Simon Lagerkvist, Daniel Lundin, Henrik Pedersen
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-bg9sf-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Deciphering Atomic Polarizability: The Absolute Radii and Orbital Contributions Visited

, Authors: Richa Khatiwada, Pengfei Li
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2024-cnczr-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Correlating Solvation Shell Dynamics and Ion Transport in Highly Ordered Nanoporous Polymers

, Authors: Ranadeb Ball, Christopher Johnson, Lizhu Zhang, Rebecca Hopkins, Junkyu Hwang, Karen Winey, Amish Patel, Chinedum Osuji, Jessica Anna
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-rfs8z-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Comparison of Magnesium and Manganese Ions on the Structural and Catalytic Properties of Human DNA Polymerase Gamma

, Authors: Arkanil Roy, G. Andrés Cisneros
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-lqqv4-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Germanium-based long-conjugation xanthene fluorophores for bioimaging in optimal NIR-II sub-window

, Authors: Jin Li, Qiming Xia, Jiayi Li, Xiaoming Yu, Zhe Feng, Yuhuang Zhang, Tianxiang Wu, Zhongmin Xu, Hui Lin, Jun Qian
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-ql49v-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational Simulations to Predict the Inhibitor Against Organic Anion Transporters 1 To Modulate Drug Concentration in Blood

, Authors: Sunehri Nog, Gaurav Sharma
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-k9m48-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Colloidal Monolayers with Short-Range Attractions and Dipolar Repulsions

, Authors: Chieh-Chih George Yeh, Harold W. Hatch, Adithya N. Sreenivasan, Bhuvnesh Bharti, Vincent K. Shen, Zachary M. Sherman, Thomas M. Truskett
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-zzfqj-v2
 
Category: Materials Science
,
Working Paper
, Title:

Modulating Electrostatic Interactions to Control the Analyte Transport in Nanochannels

, Authors: H. Samet Varol, Matteo Cingolani, Francesco Casnati, Damiano Genovese
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-rdq9k
 
Category: Nanoscience
,
Working Paper
, Title:

Two-way mechanism of designer biomolecular condensate catalysts

, Authors: Tlalit Massarano, Yuqin Yang, Avigail Baruch Leshem, Ori Eran, Xiaoyu Wang, Hao Dong, Ayala Lampel
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-4q7p4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Clorice Reinhardt, David Kastner, Heather Kulik
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-mkrnn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Amit Kumar Upadhyay, Karthik Sasihithlu
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-zgn2c
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Two-dimensional hetero-structures: on the reaction between MoS2 and graphene

, Authors: Ciaran McGlynn, Aleksandra Krajewska, Xin Chen, Aidan McDonald
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-9l3r1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Arrhenius Photobases and Their Application to CO2 Capture

, Authors: Michael Purdy, Ariel Y. Wang, Matthew C. Drummer, Daniel G. Nocera, Richard Y. Liu
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-gpsx8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Complex structure-free compound-protein interaction prediction for mitigating activity cliff-induced discrepancies and integrated bioactivity learning

, Authors: Yaowen Gu, Song Xia, Qi Ouyang, Yingkai Zhang
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-96p6b
 
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 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-ggp8n
 
Category: Nanoscience
,
Working Paper
, Title:

Topology-Enforced Synthesis of Atomically-Precise Silver Nanoclusters in 3D DNA Lattices

, Authors: Lara Perren, Karol Woloszyn, Jordan Janowski, Laibah Faiaz, Vidya R. Singh, Mara Jaffe, Chengde Mao, James W. Canary, Yoel P. Ohayon, Ruojie Sha, Simon Vecchioni
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-3f6br
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Assessing Spin-flip Time-Dependent Density-Functional Based Tight-Binding For Describing Photoisomerisation Reactions

, Authors: Miquel Huix-Rotllant, Woojin Park, Mohsen Mazaherifar, Cheol Ho Choi
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-4rdbn
 
Category: Materials Chemistry
,
Working Paper
, Title:

Elucidating the Geometric and Electronic Structure of a Fully Sulfided Analog of an Anderson Polyoxomolybdate Cluster

, Authors: S. M. Gulam Rabbani, Zhihengyu Chen, Jingyi Sui, Joseph Hupp, Karena Chapman, Rachel Getman
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-t5d50
 
Category: Polymer Science
,
Working Paper
, Title:

Covalent Adaptable Networks with Associative Siloxane Exchange Enabled by Amide-Based Internal Catalysis: Designing for Reprocessability and Extrudability by Increasing the Cross-link Density

, Authors: Nathan S. Purwanto, Tong Wang, Xiaoyang Liu, Linda J. Broadbelt, Tapas Debsharma, John Torkelson
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-p9fk9
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Modulation of Aβ1-40 and Aβ4-40 co-assembly by Zinc: getting closer to the biological reality

, Authors: Lucie de Cremoux, Enrico Falcone, David Schmitt, Ewelina Stefaniak, Marta D. Wiśniewska, Nicolas Vitale, Wojciech Bal, Christelle Hureau
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-65v0m
 
Category: Materials Chemistry
,
Working Paper
, Title:

Illuminating the Mechanistic Impacts of an Fe-Quaterpyridine Functionalized Crystalline Poly(triazine imide) Semiconductor for Photocatalytic CO2 Reduction

, Authors: Scott McGuigan, Stephen Tereniak, Avery Smith, Subhendu Jana, Carrie Donley, Leonard Collins, Nandan Ghorai, Yixuan Xu, Emmanuel Fosu, Simon Suhr, Hannah Margavio, Hyuenwoo Yang, Gregory Parsons, Patrick Holland, Elena Jakubikova, Tianquan Lian, Paul Maggard
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-qhfhd
 
Category: Polymer Science
,
Working Paper
, Title:

Design of Tough 3D Printable Elastomers with Human-in-the-Loop Reinforcement Learning

, Authors: Johann Rapp, Dylan Anstine, Filipp Gusev, Filipp Nikitin, Kelly Yun, Mia Borden, Vittal Bhat, Olexandr Isayev, Frank Leibfarth
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-w1563
 
Category: Catalysis
,
Working Paper
, Title:

Establishing The Link Between Flow Uniformity and Overpotential in Electrocatalytic Flow Cell

, Authors: Leonardo Rotondi, Andrea Di Mascio, Luca D'Amario
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-1xtzr
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Clayton B. Smith, Aishat Idris, Elvis C. M. Ting, Irina Paci
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-2gxjp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

P450 enzyme LyoI performs hydro-2,2’-bifuran oxidation in the polyether ionophore lysocellin

, Authors: Michelle Rasmussen, Søren Møller, Esben Svenningsen, Thomas Tørring, Thomas Poulsen
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-bdxkm
 
Category: Organic Chemistry
,
Working Paper
, Title:

Examining the silicon-fluorine gauche effect in 3-fluoro silacyclohexanes

, Authors: Kerry Wier, Samantha Connor, Robert Berger, Gregory O'Neil
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-wvfn2
 
Category: Catalysis
,
Working Paper
, Title:

The Influence of the Hubbard U Term in the Titanium Dioxide Model on DFT+U calculation

, Authors: Yuriya Kato
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-t5nxt
 
Category: Materials Science
,
Working Paper
, Title:

Probing the Atomic Arrangement of Honeycomb Layered Oxides via Optimum Bright-Field Scanning Transmission Electron Microscopy (OBF–STEM)

, Authors: Titus Masese, Godwill Kanyolo, Yoshinobu Miyazaki, Kimiya Sukegawa, Tomohiro Saito
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-87n46
 
Category: Nanoscience
,
Working Paper
, Title:

Forming chemisorbed single-molecule junctions through loss of stable carbocations

, Authors: Jazmine Prana, Luana Zagami, Kelly Yan, Daniel Hernangómez-Pérez, María Camarasa-Gómez, Michael Inkpen
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-vj1mc
 
Category: Nanoscience
,
Working Paper
, Title:

Thioether-linked single-molecule junctions with coinage metal contacts

, Authors: Thomas Czyszczon-Burton, Enrique Montes, Jazmine Prana, Sully Chen, Christopher Pakhanyan, Héctor Vázquez, Michael Inkpen
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-lxdks
 
Category: Polymer Science
,
Working Paper
, Title:

High Oxygen Barrier Packaging Materials from Protein-rich Single-Celled Organisms

, Authors: Kiran Reddy Baddigam, Bor Shin Chee, Elodie Guilloud, Chaitra Venkatesh, Helena Koninckx, Kim Windey, Margaret Brennan Fournet, Mikael Hedenqvist, Anna J. Svagan
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-s7925
 
Category: Organic Chemistry
,
Working Paper
, Title:

A pH-Responsive Cu-Corrole-Based Cage that Reversibly Encapsulates Fullerene in a Shapeshifting Low-Symmetry Cavity.

, Authors: Anna Baidiuk, Paul-Gabriel Julliard, György Szalóki, Maylis Orio, Alexandre Martinez, Gabriel Canard, Cedric Colomban
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-lprmp
 
Category: Nanoscience
,
Working Paper
, Title:

Surfactant-free gold nanoparticles synthesized in alkaline water-ethanol mixtures: leveraging lower grade chemicals for size control of active nanocatalysts

, Authors: Frederik Jæger, Albert Abildtrup Pedersen, Peter Stensgaard Wacherhausen, Aleksandra Smolska, Jonathan Quinson
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-zbs9l
 
Category: Polymer Science
,
Working Paper
, Title:

More Bang for Your Bond: Small Molecule Kinetics as Predictors of Polymer Stability

, Authors: Veerupaksh Singla, Brett Savoie
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-4hlt8-v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

An N-Heterocyclic Germylene with a Versatile Metal-Binding Pocket: Insights into Heterodinuclear Bonding and Reactivity

, Authors: Errikos Kounalis, Rik Sieben, Leon Witteman, Martin Lutz, Marc-Etienne Moret, Daniel L. J. Broere
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-zhnqp
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Graphene-based in situ Electrochemical Plasmon Waveguide Resonance Sensor incorporating a Polymer Layer

, Authors: Robert Jungnickel, Kannan Balasubramanian
Version undefined posted 24 March 2025
Posted
Mar 24, 2025
10.26434/chemrxiv-2025-8bv5f
 
Category: Materials Chemistry
,
Working Paper
, Title:

Poly(ethylene glycol) diisopropenyl ether for lignin-based reversible acetal networks: towards acid-resistant and environmentally friendly thermosets

, Authors: Alberto José Huertas Alonso, Minna Hakkarainen, Mika Sipponen
Version undefined posted 25 March 2025
Posted
Mar 25, 2025
10.26434/chemrxiv-2025-7g15z
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Unveiling the key role of rare-earth (La vs Nd) in Ni+-based layered nickelates : impact on structures and physical properties.

, Authors: Alain Demourgues, Baptiste Vignolle, Hassan Dahab, Pierre Rodiere, Alain Largeteau, Etienne Durand, François Weill, Vadim Kovrugin, Sami Vasala, Pieter Glatzel, Emmanuelle SUARD, Gaston Garbarino
Version undefined posted 25 March 2025
Posted
Mar 25, 2025
10.26434/chemrxiv-2025-07k23
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The formation of covalent linkages via the oxocarbenium intermediate in lignocellulosic biomass

, Authors: Eduardo Romero-Montalvo, Samir Mushrif
Version undefined posted 25 March 2025
Posted
Mar 25, 2025
10.26434/chemrxiv-2025-tz4k6
 
Category: Materials Science
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Working Paper
, Title:

A self-driving lab for discovering tunable and soluble organic lasers

, Authors: Hyun Suk Park, Mahdi Mazaheri, Changhyeok Choi, Han Hao, Davide Avagliano, Alán Aspuru-Guzik
Version undefined posted 25 March 2025
Posted
Mar 25, 2025
10.26434/chemrxiv-2025-0vr9f
 
Category: Organic Chemistry
,
Working Paper
, Title:

Alkyl Sulfonylhydrazide-Enabled, Chemoselective Ni-catalyzed Directed C(sp2)–H Alkylation via Low-Temperature, Amine-Assisted Metalation/Deprotonation

, Authors: Shuanghu Wang, David Cagan, Yilin Cao, Benjamin Vokits, Maximilian Palkowitz, Yu Kawamata, Phil Baran, Keary Engle
Version undefined posted 25 March 2025
Posted
Mar 25, 2025
10.26434/chemrxiv-2025-4sf42
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Flow Battery Electroanalysis 4: Investigation of Speciation and Correlated Electron Transfer Kinetics of the Cr(III/II) Redox Couple for Functional Flow Batteries

, Authors: Becca Segel, Zachary Parr, James McKone
Version undefined posted 25 March 2025
Posted
Mar 25, 2025
10.26434/chemrxiv-2025-vf52t
 
Category: Materials Chemistry
,
Working Paper
, Title:

Stay Together or Split Up? Investigating Selective Adsorption of Carbon Dioxide and Acetylene in Anion-Pillared Microporous MOFs

, Authors: Tahereh Azizivahed, Anupom Roy, Lucier Bryan, Chen-Xi Liang, Shoushun Chen, Mikko Karttunen, Yining Huang
Version undefined posted 25 March 2025
Posted
Mar 25, 2025
10.26434/chemrxiv-2025-kh4l3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Hetero-selective crosslinking of primary and secondary alkyl amines with CS2 under ambient aerobic oxidation for bioconjugation

, Authors: Shuai Jiang, Xin Chu, Xiangmei Kong, Xintao Miao, Xiaoxi Xu, Weimin Xuan, Chuanzhen Zhou, Gang He, Tianfei Liu, Gong Chen
Version undefined posted 25 March 2025
Posted
Mar 25, 2025
10.26434/chemrxiv-2025-3mql4
 
Category: Materials Science
,
Working Paper
, Title:

Optimizing and Understanding amorphous SiN Thin Film Deposition for GaN-HEMTs using Machine Learning and Causal Discovery

, Authors: Kenji Homma, Akito Maruo, Sotaro Kuribayashi, Hiroyuki Higuchi, Hideyuki Jippo, Atsushi Yamada, Toshihiro Ohki
Version undefined posted 25 March 2025
Posted
Mar 25, 2025
10.26434/chemrxiv-2025-mb6f6
 
Category: Nanoscience
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Working Paper
, Title:

Copper Tungstate Photoanodes with Enhanced Solar Water Splitting Performance

, Authors: Kanishk Arunraj, Michael Wilms, Owen Kendall, Mitchell Perrin, Triet Nguyen, Xiaoning Li, Peter Sherrell, Joel van Embden, Daniel Gomez, Rowena Yew, Noel Duffy, Enrico Della Gaspera
Version undefined posted 25 March 2025
Posted
Mar 25, 2025
10.26434/chemrxiv-2025-wrvxz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Incorporating anionic ligands in chemical space exploration with new ligand additivity relationships

, Authors: Heather Kulik
Version undefined posted 25 March 2025
Posted
Mar 25, 2025
10.26434/chemrxiv-2025-zd95v
 
Category: Materials Science
,
Review
, Title:

Materials Discovery through Interpretation

, Authors: Yoshihiro Yamazaki, Kota Tsujikawa, Junji Hyodo, Susumu Fujii
Version undefined posted 25 March 2025
Posted
Mar 25, 2025
10.26434/chemrxiv-2025-2ffdh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Data-Driven Many-Body Simulations of Biomolecules with CCSD(T) Accuracy: I. Polyalanine in the Gas Phase

, Authors: Ruihan Zhou, Ethan F. Bull-Vulpe, Yuanhui Pan, Francesco Paesani
Version undefined posted 25 March 2025
Posted
Mar 25, 2025
10.26434/chemrxiv-2025-b05k5
 
Category: Physical Chemistry
,
Working Paper
, Title:

Discovery of a Dual-Target Natural Compound for Rheumatoid Arthritis: High-Throughput Screening and Molecular Dynamics of a COX-2/JAK1 Inhibitor

, Authors: Dhrubajyoti Maji
Version undefined posted 25 March 2025
Posted
Mar 25, 2025
10.26434/chemrxiv-2025-447km
 
Category: Physical Chemistry
,
Working Paper
, Title:

Spatiotemporal Control of Formation of Dynamic Protein Fibre Networks via Photophysical Effects of a Focused Laser Beam

, Authors: Hiroshi Y. Yoshikawa, Ren Shirata, Takuya Takeshige, Fumika Kiryu, Kei Takano, Shuma Matsumoto, Natsumi Sawada, Chi-Shiun Wu, Yang-Hsin Shih, Hiromasa Niinomi, Takahisa Matsuzaki, Seiichiro Nakabayashi, Teruki Sugiyama, Ryuzo Kawamura
Version undefined posted 25 March 2025
Posted
Mar 25, 2025
10.26434/chemrxiv-2025-sqjb0
 
Category: Physical Chemistry
,
Working Paper
, Title:

Challenges and Opportunities for Machine Learning Potentials in Transition Path Sampling: Alanine Dipeptide and Azobenzene Studies

, Authors: Nikita Fedik, Wei Li, Nicholas Lubbers, Benjamin Nebgen, Sergei Tretiak, Ying Wai Li
Version undefined posted 25 March 2025
Posted
Mar 25, 2025
10.26434/chemrxiv-2024-8w526-v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Efficient generation of open multi-stage fragmentation mass spectral libraries

, Authors: Corinna Brungs, Robin Schmid, Steffen Heuckeroth, Aninda Mazumdar, Matúš Drexler, Pavel Šácha, Pieter C. Dorrestein, Daniel Petras, Louis-Felix Nothias, Václav Veverka, Radim Nencka, Zdeněk Kameník, Tomáš Pluskal
Version undefined posted 25 March 2025
Posted
Mar 25, 2025
10.26434/chemrxiv-2024-l1tqh-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Ether Cleavage Decreases Ion Exchange Capacity of Anion Exchange Membranes

, Authors: Shakkira Erimban, Matias Factorovich, Ignacio Bombau, John Karnes, Esteban Gadea, Johanna Schwartz, Valeria Molinero
Version undefined posted 25 March 2025
Posted
Mar 25, 2025
10.26434/chemrxiv-2025-mwplt-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Nanoparticle Electrodes Trigger Bubble Detachment and Enhance Gas Evolution Efficiency

, Authors: Kaixin Wang, Esteban Gadea, Benjamin Money, Yamila Perez Sirkin, Damian Scherlis, Henry White, Valeria Molinero
Version undefined posted 25 March 2025
Posted
Mar 25, 2025
10.26434/chemrxiv-2025-hgqd0-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Graph2Mat: Universal graph to matrix conversion for electron density prediction

, Authors: Pol Febrer, Peter Jørgensen, Miguel Pruneda, Alberto Garcia, Pablo Ordejon, Arghya Bhowmik
Version undefined posted 25 March 2025
Posted
Mar 25, 2025
10.26434/chemrxiv-2024-j4g21-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

THEORETICAL INSIGHTS INTO CHALCOGEN BONDING ASSISTED ANION RECOGNITION

, Authors: Haimyapriya Buragohain, Ramesh C. Deka, Kaushik Talukdar
Version undefined posted 25 March 2025
Posted
Mar 25, 2025
10.26434/chemrxiv-2025-j5w99
 
Category: Materials Chemistry
,
Working Paper
, Title:

Circularly polarized luminescence modulation in europium(III) complexes based on camphor-fused bis(pyrazolyl)pyridine ligands

, Authors: Justin Cado, Alexandre Abhervé, Maxime Grasser, Nicolas Vanthuyne, Francesco Zinna, Lorenzo Di Bari, Boris Le Guennic, Narcis Avarvari
Version undefined posted 25 March 2025
Posted
Mar 25, 2025
10.26434/chemrxiv-2025-vmlnk
 
Category: Energy
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Working Paper
, Title:

Learning chemical potentials and parameters from voltage data for multi-phase battery modeling

, Authors: Yicun Huang, Torsten Wik, Donal Finegan, Yang Li, Changfu Zou
Version undefined posted 25 March 2025
Posted
Mar 25, 2025
10.26434/chemrxiv-2025-qrkpq
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Molecular Docking Analysis of Haloperidol Binding to the D2 Dopamine Receptor Using Auto Dock Vine and PyMOL

, Authors: Swaroop Kumar . P
Version undefined posted 25 March 2025
Posted
Mar 25, 2025
10.26434/chemrxiv-2025-142j8
 
Category: Catalysis
,
Working Paper
, Title:

Analyzing the photophysics and photochemistry of [UO2(acetylacetonate)2(L)] complexes

, Authors: Colin Clark, Nora Burnett, Alexander Ruhren, Eric Talbott, Erda Eyubova, Claire Besson, Julien Panetier, John Swierk
Version undefined posted 25 March 2025
Posted
Mar 25, 2025
10.26434/chemrxiv-2025-z78rk
 
Category: Physical Chemistry
,
Working Paper
, Title:

Resolving the photochemical paradox in bimetallic fulvalene-based solar-thermal storage complexes

, Authors: Gaurab Ganguly, Leticia Gonzalez
Version undefined posted 25 March 2025
Posted
Mar 25, 2025
10.26434/chemrxiv-2025-sngmz
 
Category: Materials Chemistry
,
Working Paper
, Title:

Structural and Electronic Response of Fe(II) Hofmann-Type Conjugated Coordination Polymers to Spin Crossover

, Authors: Shahid Akbar, Yuliang Shi, Md Mohidul Alam Sabuj, Meng-Qiang Zhao, Farnaz A. Shakib
Version undefined posted 25 March 2025
Posted
Mar 25, 2025
10.26434/chemrxiv-2025-62f61
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Capturing Variability in Material Property Predictions for Plastics Recycling via Machine Learning

, Authors: Marcin Pietrasik, Anna Wilbik, Yannick Damoiseaux, Tessa Derks, Emery Karambiri, Shirley de Koster, Daniel van de Velde, Kim Ragaert, Sin Yong Teng
Version undefined posted 25 March 2025
Posted
Mar 25, 2025
10.26434/chemrxiv-2025-j2f4f
 
Category: Materials Chemistry
,
Working Paper
, Title:

Mechanochemical formation mechanism of alloyed AgBi-elpasolites

, Authors: Huygen Jöbsis, Loreta A. Muscarella, Michał Andrzejewski, Nicola P.M. Casati, Eline M. Hutter
Version undefined posted 25 March 2025
Posted
Mar 25, 2025
10.26434/chemrxiv-2025-n1jtc
 
Category: Catalysis
,
Working Paper
, Title:

Counterintuitive Photochemistry of an Isolated Acridinyl Radical: ConPET via Preassembly Despite a Long-Lived Excited State

, Authors: Samuel Horsewill, Katherine Sharrock, Péter Fehér, Jack Woolley, Imre Pápai, Daniel Scott
Version undefined posted 25 March 2025
Posted
Mar 25, 2025
10.26434/chemrxiv-2025-jk4bp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Incorporating the effect of spin–orbit interaction in Auger decay spectra: Theory and examples

, Authors: Nayanthara Karippara Jayadev, Wojciech Skomorowski, Anna. I. Krylov
Version undefined posted 25 March 2025
Posted
Mar 25, 2025
10.26434/chemrxiv-2025-49pd6
 
Category: Polymer Science
,
Working Paper
, Title:

Soft Robotic Engines with Non-Reciprocal Motion by Physical Intelligence

, Authors: Oliver Skarsetz, Piet J.M. Swinkels, Jacqueline Figueiredo da Silva, Giulia Vozzolo, Marcos Masukawa, Giorgio Fusi, Brigitta Duzs, Yanis Lassiat, Christoph Drees, Viacheslav Slesarenko, Andreas Walther
Version undefined posted 25 March 2025
Posted
Mar 25, 2025
10.26434/chemrxiv-2025-72b09
 
Category: Nanoscience
,
Working Paper
, Title:

Single-Mode Ring Resonator-Based Optomechanical Transducers for Advanced Atomic Force Sensing

, Authors: Yide Zhang, Artem S. Vorobev, Savda Sam, S. Hadi Badri, Mauro David, Bernhard Lendl, Georg Ramer, Liam O’Faolain
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2025-fz4km
 
Category: Physical Chemistry
,
Working Paper
, Title:

Anomalous Two-Dimensional Organic Molecular Crystal Formation in an Evaporating Droplet with Different Vibrational Characteristics of the Surface and the Bulk

, Authors: SUJAY PAUL, Arun Chattopadhyay
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2025-90jqh
 
Category: Organic Chemistry
,
Working Paper
, Title:

Global Kinetic-Thermodynamic Responses: Derivation of a General Non-Linear Equation and Demonstrations on Chemical Reactions

, Authors: Eduardo Garcia-Padilla, Guanqi Qiu
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2025-5v2bj-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine learning-guided materials and system co-design for high-pressure hydrogen compression

, Authors: Matthew Witman, Brendan Davis, Vitalie Stavila, Terry Johnson
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2025-352vm-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Regulation of Chemical Transformation in Designer Peptide Biomolecular Condensates

, Authors: Shirel Veretnik, Avigail Baruch Leshem, Ayala Lampel
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2025-nk82p-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A 3D-Bioprinted Dermal-Like Scaffold Incorporating Fibroblasts and DRG Neurons to investigate Peripheral Nerve Regeneration

, Authors: Francesco Formaggio, Emanuela Saracino, Eva Clemente, Marianna Barbalinardo, Franco Corticelli, Sara Buoso, Simone Bonetti
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2025-1scrm-v2
 
Category: Materials Science
,
Working Paper
, Title:

Retrieval augmented generation for building datasets from scientific literature

, Authors: Piyush Ranjan Maharana, Ashwini Verma, Kavita Joshi
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2024-qjx32-v2
 
Category: Catalysis
,
Working Paper
, Title:

Carbon Dioxide Hydrogenation to Formate Catalyzed by Highly Active Ru-tris(pyrazolyl)methane Complexes

, Authors: Sylwia Kostera, Alberto Gobbo, Massimo Guelfi, Stefano Zacchini, Gabriele Manca, Fabio Marchetti, Luca Gonsalvi
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2025-z7tnx-v2
 
Category: Catalysis
,
Working Paper
, Title:

Conversion of Syngas to Ethanol over a RhFe Alloy Catalyst

, Authors: Zhou Wei, Scott Docherty, Erwin Lam, Christian Ehinger, Xiaoyu Zhou, Yuhui Hou, Paco Laveille, Christophe Copéret
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2024-3lvxl-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Active learning FEP using 3D-QSAR for prioritizing bioisosteres in medicinal chemistry

, Authors: Venkata Krishnan Ramaswamy, Matthew Habgood, Mark Mackey
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2024-d9fwk-v2
 
Category: Energy
,
Working Paper
, Title:

Membrane-Free Electrochemical Production of Acid and Base Solutions Capable of Processing Ultramafic Rocks

, Authors: Benjamin Charnay, Yuxuan Chen, Jason Misleh, Gage Wright, Rishi Agarwal, Ethan Sauve, Wei Lun Toh, Yogesh Surendranath, Matthew Kanan
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2023-5tndz-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Surface Acidity of Basic Oxides: the Case Study of Solvated ZnO from DFT-Based Molecular Dynamics Simulations

, Authors: Aishwarya Sudhama, Chao Zhang
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2025-5lhm8
 
Category: Materials Chemistry
,
Working Paper
, Title:

Kinetics of Polymorphic Phase Transformations of o-Aminobenzoic Acid: Derivation and Application of Exact and Approximate Dispersive Kinetic Models Plus Molecular Dynamics Simulation of Pre-Nucleation Aggregates

, Authors: Peter Skrdla, Benjamin Coscia, Andrea Browning, John Shelley, Shiva Sekharan, Jacob Gavartin
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2025-jtzfl
 
Category: Materials Chemistry
,
Working Paper
, Title:

Lithium metal-mediated electrochemical degradation of per- and poly- fluoroalkylsubstances (PFAS)

, Authors: Bidushi Sarkar, Rameshwar Kumawat, Peiyuan Ma, Ke-Hsin Wang, Matin Mohebi, George Schatz, Chibueze Amanchukwu
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2025-sqtq5
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Microwave-Assisted Synthesis of MIL-53(Al) and its Hydrogen Adsorption Properties

, Authors: Sibo Chetry, Prantik Sarkar, Daniel Fuhrmann, Michael Hirscher, Harald Krautscheid
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2025-qvfqk
 
Category: Materials Science
,
Working Paper
, Title:

PolyMetriX: An Ecosystem for Digital Polymer Chemistry

, Authors: Sreekanth Kunchapu, Kevin Maik Jablonka
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2025-s2f2r
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photocatalytic Oxidative Dimerization of Electronically Diverse Phenols Using Borate to Prevent Overoxidation

, Authors: Jingze Wu, Yoshito Koga, Gang Hong, Marisa Kozlowski
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2025-j2gc2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Screening of Metal-Organic Frameworks for Dihydrogen Adsorption and Separation

, Authors: Sibo Chetry, Prantik Sarkar, Michael Hirscher, Harald Krautscheid
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2025-8389n
 
Category: Organic Chemistry
,
Working Paper
, Title:

Scalable Transannular Bromocyclization Approach to Function-alized Bis-Heterobicyclo[3.n.1]anes

, Authors: Devin Wood, Nicolas Hernandez, Justin Newman, Rebecca Johnson
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2025-76xt9
 
Category: Catalysis
,
Working Paper
, Title:

Selective C–H Borylation of Polyaromatic Compounds Enabled by Metal-Arene π-Complexation

, Authors: Anup Mandal, Clemens Maurer, Christoph Plett, Kavin Raj Kumar Chandramohan, Ruben Fleischer, Gregor Schnakenburg, Stefan Grimme, Ala Bunescu
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2025-z69fs
 
Category: Organic Chemistry
,
Working Paper
, Title:

Syntheses of Natural and Non-Natural β-Amino Acids Using Racemic and Enantioselective Sulfamate-Tethered Aza- Michael Cyclization Reactions

, Authors: Shyam Sathyamoorthi, Mintu Munda, Harshit Joshi
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2025-wlqrv
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

An experimental and computational study of the role of Cytochrome 2 in the adhesion of Acidithiobacillus ferrooxidans to pyrite in fresh and saline water

, Authors: Christopher Cooper, Bryan Rojas, Elizabeth González, Francisca San Martín
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2025-r2g04
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Materials Informatics Tools to Analyze Crystal Structures: Crystal Structure of the Novel Ternary Indide ErCo2In, the “Perovskite” of Intermetallics

, 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 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2025-v32qr
 
Category: Materials Chemistry
,
Working Paper
, Title:

Nonequilibrium surfactant partitioning into microdroplets generates local phase inversion conditions and interfacial instability

, Authors: Samuel Birrer, Sanjana Krishna Mani, Bryan Kaehr, Ayusman Sen, Lauren Zarzar
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2025-70gcm
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Enhancing NMR chemical exchange signal of azo compound via chemical-shift scaling

, Authors: Xiaoqi Shi, Qing Zeng, Huiqiang Lu, Yao Luo, Jiale Huang, Zhong Chen, Yanqin Lin
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2025-p9s2f
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

P4 Coordination and Reduction at Alkaline Earth Metal Centers

, Authors: Cameron Jones, Matthew Evans, Dat Nguyen, Joseph Parr, Jeremy Mullins, Rahul Mondal, Thayalan Rajeshkumar, Laurent Maron
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2025-qv5wq
 
Category: Organic Chemistry
,
Working Paper
, Title:

Homochiral Metal-Organic Framework with Interconnected Double Helical Channels Constructed by Figure-Eight Lig-ands

, Authors: Daisuke Owase, Shinpei Kusaka, Ryotaro Matsuda, Fumitaka Ishiwari, Akinori Saeki, Tomoyuki Ikai, Hiroshi Shinokubo, Norihito Fukui
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2025-4tx15
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular aromaticity: a quantum phenomenon

, Authors: Miquel Solà, Dariusz W. Szczepanik
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2025-tzc36
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Leveraging High-Spin DFT Features for Prediction of Spin State Gaps in 3d Transition Metal Complexes

, Authors: Anuj Kumar Ray, Sandeep Nagar, Girish Varma, U Deva Priyakumar, Ankan Paul
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2025-t7h5p
 
Category: Organic Chemistry
,
Working Paper
, Title:

Regiospecific Skeletal Editing of Azetines towards Halogenated Pyrroles

, Authors: Rahma Ghazali, Elias Schick, Sébastien Lèpre, Jakob Kranich, Dorian Didier
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2025-25grb
 
Category: Catalysis
,
Working Paper
, Title:

Control Over S(VI)-Stereogenic Center: NHC-Catalyzed Enantioselective Synthesis of N-Acyl Cyclic Sulfonimidamides

, Authors: Soumen Barik, Fathima Dinsha Paravakkal, Priyanshu Gupta, Palash Roy, A T Biju
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2025-wfd5s
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Characterisation and application of electrodes with hydrogenated titania nanotubes modified with M13 bacteriophage

, Authors: Anna Karbarz, Wiktoria Lipińska, Martin Jönsson-Niedziółka, Katarzyna Siuzdak, Katarzyna Szot-Karpińska
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2025-kc9sp
 
Category: Materials Science
,
Working Paper
, Title:

Temporal and Spatial Control Over Fiber Alignment Within Hyaluronic Acid Hydrogels Using Magnetic Fields

, Authors: Grace Schwarz, Julianne Holloway
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2025-1hpn3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Hydrogen activation by a σσ*-carbene through quantum tunneling

, Authors: Virinder Bhagat, Jan Meisner, J. Philipp Wagner
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2025-bf6qk
 
Category: Catalysis
,
Working Paper
, Title:

Asymmetric Reductive Amination of Structurally Diverse Ketones with an Engineered Amine Dehydrogenase

, Authors: Lin Chen, Wencai Fan, Xinxin Liu, Yaxuan Fang, Jin Zhu
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2025-6zgnq
 
Category: Physical Chemistry
,
Working Paper
, Title:

Large scale simulations of a detailed molecular model of seawater: ionic conductivity and diffusion coefficients of CO2

, Authors: Miguel A. Gonzalez, David Carrasco-Busturia, Carlos Vega, Jose L. F. Abascal
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2025-6rgd9
 
Category: Organic Chemistry
,
Working Paper
, Title:

Transformation of Linear Alkenyl N-Alkoxy Carbamates into Cyclic Bromo Carbonates

, Authors: Shyam Sathyamoorthi, Steven Kelley
Version undefined posted 26 March 2025
Posted
Mar 26, 2025
10.26434/chemrxiv-2025-k3449
 
Category: Inorganic Chemistry
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Half-lantern Pt(II) Complexes in Deep-red Hybrid Light-Emitting Diodes

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Version undefined posted 27 March 2025
Posted
Mar 27, 2025
10.26434/chemrxiv-2025-4273s
 
Category: Biological and Medicinal Chemistry
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Design, Synthesis and Evaluation of New Inhibitors of DNA G4 Unfolding by DHX36 helicase

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Version undefined posted 27 March 2025
Posted
Mar 27, 2025
10.26434/chemrxiv-2025-bj074
 
Category: Polymer Science
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Working Paper
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Dynamic Bonding Enhances Polymer Miscibility in Binary Polymer Blends

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Version undefined posted 27 March 2025
Posted
Mar 27, 2025
10.26434/chemrxiv-2025-17nlp
 
Category: Theoretical and Computational Chemistry
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Working Paper
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MSBack: Multiscale Backmapping of Highly Coarse-grained Proteins Using Constrained Diffusion

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Version undefined posted 27 March 2025
Posted
Mar 27, 2025
10.26434/chemrxiv-2025-04scq
 
Category: Catalysis
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Beyond L-proline: Investigation of the properties of other natural amino acids in an organocatalytic warfarin synthesis

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Version undefined posted 27 March 2025
Posted
Mar 27, 2025
10.26434/chemrxiv-2024-krf7h-v3
 
Category: Nanoscience
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Colloidal Synthesis of Ultra-Large InAs Quantum Dots

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Version undefined posted 27 March 2025
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Mar 27, 2025
10.26434/chemrxiv-2025-hgkl3
 
Category: Theoretical and Computational Chemistry
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Version undefined posted 27 March 2025
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10.26434/chemrxiv-2025-3b8bp
 
Category: Organic Chemistry
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Working Paper
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C-H bond Cyanation: Green Electrochemical Synthesis of Phenylbenzimidoyl Cyanide Derivatives

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Version undefined posted 27 March 2025
Posted
Mar 27, 2025
10.26434/chemrxiv-2025-8vsl9
 
Category: Materials Chemistry
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Superior Sulfur-Doped Carbon Anodes for Sodium-Ion Batteries through Incorporation of Onion-Like Carbon

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Version undefined posted 27 March 2025
Posted
Mar 27, 2025
10.26434/chemrxiv-2025-mnth5
 
Category: Organic Chemistry
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Revisiting hexakis(azulen-2-yl)benzenes: A new synthetic approach using Suzuki cross-coupling

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Version undefined posted 27 March 2025
Posted
Mar 27, 2025
10.26434/chemrxiv-2025-h5hfw
 
Category: Analytical Chemistry
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Revealing the impact of temperature on electrochemical, DNA-based sensors to correct signaling fluctuations

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Version undefined posted 27 March 2025
Posted
Mar 27, 2025
10.26434/chemrxiv-2025-p731m
 
Category: Materials Chemistry
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Selenium-integrated multi-resonant thermally activated delayed fluorescent emitters showing improved reverse intersystem crossing rate and chirality

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Version undefined posted 27 March 2025
Posted
Mar 27, 2025
10.26434/chemrxiv-2025-5bg6g
 
Category: Theoretical and Computational Chemistry
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Optimizing Absolute Binding Free Energy calculations for production usage

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Version undefined posted 27 March 2025
Posted
Mar 27, 2025
10.26434/chemrxiv-2025-q08ld
 
Category: Chemical Engineering and Industrial Chemistry
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Sustainable Fuels from CO2-rich synthesis gas via Fischer-Tropsch technology

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Version undefined posted 27 March 2025
Posted
Mar 27, 2025
10.26434/chemrxiv-2025-krwvb
 
Category: Chemical Engineering and Industrial Chemistry
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Automated Generation of Mechanistic Models for Chemical Process Digital Twins using Reinforcement Learning - Part I: Conceptual Framework and Equation Generation

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Version undefined posted 27 March 2025
Posted
Mar 27, 2025
10.26434/chemrxiv-2025-r70bs-v2
 
Category: Chemical Engineering and Industrial Chemistry
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Automated Generation of Mechanistic Models for Chemical Process Digital Twins using Reinforcement Learning - Part II: Compartmentalization and Learning-Based Recalibration

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Version undefined posted 27 March 2025
Posted
Mar 27, 2025
10.26434/chemrxiv-2025-83x6v-v2
 
Category: Organometallic Chemistry
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Nickel-Mediated Radical Capture: Evidence for a Concerted Inner-Sphere Mechanism

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Version undefined posted 27 March 2025
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Mar 27, 2025
10.26434/chemrxiv-2025-s05bw
 
Category: Theoretical and Computational Chemistry
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Binding modes of the KRAS(G12C) inhibitors GDC-6036 and LY3537982 revealed by all atom molecular dynamics simulations

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Version undefined posted 27 March 2025
Posted
Mar 27, 2025
10.26434/chemrxiv-2023-mq2p7-v2
 
Category: Inorganic Chemistry
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Working Paper
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Can fluorine form triple bonds?

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Version undefined posted 27 March 2025
Posted
Mar 27, 2025
10.26434/chemrxiv-2022-xlsjn-v3
 
Category: Analytical Chemistry
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First-in-class hydrazone-pyrazoline sensors for selective detection of Zn2+, Cd2+ and Hg2+ in aqueous environments

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Version undefined posted 27 March 2025
Posted
Mar 27, 2025
10.26434/chemrxiv-2025-vg724
 
Category: Materials Chemistry
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43Ca freeze-quenched MAS-DNP for the characterization of transient phases involved in the non-classical formation of hydroxyapatite

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Version undefined posted 27 March 2025
Posted
Mar 27, 2025
10.26434/chemrxiv-2025-g49wz
 
Category: Organic Chemistry
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Working Paper
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N-formylation of amino acid esters and peptides via peroxide mediated decarboxylative C-N coupling with α-keto acids

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Version undefined posted 27 March 2025
Posted
Mar 27, 2025
10.26434/chemrxiv-2025-p83nj-v2
 
Category: Organic Chemistry
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Working Paper
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Electrochemical oxidative dynamic kinetic resolution of phosphines using chiral supporting electrolytes

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Version undefined posted 27 March 2025
Posted
Mar 27, 2025
10.26434/chemrxiv-2025-4h2db
 
Category: Analytical Chemistry
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Working Paper
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Detection and Quantitation of Per- and Polyfluoroalkyl Substances in Sea Foam and the Corresponding Sea Water

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Version undefined posted 27 March 2025
Posted
Mar 27, 2025
10.26434/chemrxiv-2025-bhqg0
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Elastic properties of defective 2D polymers from regression driven coarse-graining

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Version undefined posted 27 March 2025
Posted
Mar 27, 2025
10.26434/chemrxiv-2025-4f2d2
 
Category: Organic Chemistry
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Working Paper
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On-target photoassembly of pyronin dyes for super-resolution microscopy

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Version undefined posted 27 March 2025
Posted
Mar 27, 2025
10.26434/chemrxiv-2025-2wdjw
 
Category: Organic Chemistry
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Working Paper
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Chemical Transformations of Donor-acceptor Cyclopropanes With Conjugated Diacetylenes in the Presence of GaCl3

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Version undefined posted 28 March 2025
Posted
Mar 28, 2025
10.26434/chemrxiv-2025-qtwlg
 
Category: Inorganic Chemistry
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Working Paper
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An Ytterbium-Pyrazine Square [(C5H4Me)2YbIII(pyz•–)]4 Formed by Reversible Electron Transfer and Concomitant Self-Assembly

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Version undefined posted 28 March 2025
Posted
Mar 28, 2025
10.26434/chemrxiv-2025-h56dr
 
Category: Biological and Medicinal Chemistry
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Correction to “Calculating Apparent pKa Values of Ionizable Lipids in Lipid Nanoparticles”

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Version undefined posted 28 March 2025
Posted
Mar 28, 2025
10.26434/chemrxiv-2025-t4sp1
 
Category: Physical Chemistry
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Working Paper
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Data-driven recursive kinetic modeling for chemical reactions

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Version undefined posted 28 March 2025
Posted
Mar 28, 2025
10.26434/chemrxiv-2025-m9qph-v2
 
Category: Organic Chemistry
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Working Paper
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Carbon Diarylation of Iodonium Ylides for Construction of All-Carbon Quaternary Centers

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Version undefined posted 28 March 2025
Posted
Mar 28, 2025
10.26434/chemrxiv-2025-8f1b3-v2
 
Category: Catalysis
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Photocatalytic versus Stoichiometric Hydrogen Generation using Mesoporous Silicon Catalysts: The Complex Role of Sacrificial Reagents

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Version undefined posted 28 March 2025
Posted
Mar 28, 2025
10.26434/chemrxiv-2025-llx1m
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Smart sensor particles for intracellular tracing of reactive oxygen species by transmission electron microscopy

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Version undefined posted 28 March 2025
Posted
Mar 28, 2025
10.26434/chemrxiv-2025-7s20z
 
Category: Nanoscience
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Working Paper
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Narrow Blue Emission from Cadmium Phosphide Clusters Enhanced through Phosphinate Ligation

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Version undefined posted 28 March 2025
Posted
Mar 28, 2025
10.26434/chemrxiv-2025-mbtr1
 
Category: Inorganic Chemistry
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Sodium-Based Donor-Acceptor Assemblies Featuring Thermally Activated Delayed Fluorescence Enabled by Highly Efficient Through-Space Charge Transfer

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Version undefined posted 28 March 2025
Posted
Mar 28, 2025
10.26434/chemrxiv-2025-zstkc
 
Category: Materials Chemistry
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Working Paper
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Halogen-substituted Li3InCl6: Insights into the Evolved Structure, Composition, and Ionic Conductivity

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Version undefined posted 28 March 2025
Posted
Mar 28, 2025
10.26434/chemrxiv-2025-11lm0
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Protein-Based QM-CGMM

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Version undefined posted 28 March 2025
Posted
Mar 28, 2025
10.26434/chemrxiv-2025-xp7w1
 
Category: Inorganic Chemistry
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Mausolate Complexes of the Alkaline Earth Metals

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Version undefined posted 28 March 2025
Posted
Mar 28, 2025
10.26434/chemrxiv-2025-q70px
 
Category: Catalysis
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Influence of Rare-Earth-Elements on Prebiotic Reaction Networks Resembling the Biologically Relevant Krebs Cycle

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Version undefined posted 28 March 2025
Posted
Mar 28, 2025
10.26434/chemrxiv-2025-0kfqp
 
Category: Polymer Science
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Carbonization of Butadiene Enables Recyclable Carbon Fiber Polymer Composites

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Version undefined posted 28 March 2025
Posted
Mar 28, 2025
10.26434/chemrxiv-2025-7kfc4
 
Category: Biological and Medicinal Chemistry
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Review
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Integrative Design of ADAMTS Partial Agonists within a Multi-Hallmark Therapeutic Framework: The Beginning of Paving the Way Toward a Functional Cure for Neurodegenerative Disorders

, Authors: David Ferguson, MRSB MRSC
Version undefined posted 28 March 2025
Posted
Mar 28, 2025
10.26434/chemrxiv-2025-4n2nb-v3
 
Category: Theoretical and Computational Chemistry
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BSE@GW-Based Protocol for Spin-Vibronic Quantum Dynamics Using the Linear Vibronic Coupling Model. Formulation and Application to an Fe(II) Compound

, Authors: Florian Bogdain, Sebastian Mai, Leticia Gonzalez, Oliver Kuehn
Version undefined posted 28 March 2025
Posted
Mar 28, 2025
10.26434/chemrxiv-2025-c7zzr-v2
 
Category: Biological and Medicinal Chemistry
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Ligand binding into a cryptic pocket in Escherichia coli DsbA inhibits the enzymatic activity in vitro

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Version undefined posted 28 March 2025
Posted
Mar 28, 2025
10.26434/chemrxiv-2025-78ghw
 
Category: Theoretical and Computational Chemistry
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Linking Virtual and Real Worlds: Mathematical Framework to Identify Optimal Molecule based on Virtual Ligand Strategy

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Version undefined posted 28 March 2025
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Mar 28, 2025
10.26434/chemrxiv-2025-0snj5
 
Category: Analytical Chemistry
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Temperature and Time-Controlled Etching of Carbon Fiber Nanotip Electrodes: Creating Nanocavity- and Nanodot-Modified Surfaces for Enhanced Neurotransmitter Detection

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Version undefined posted 28 March 2025
Posted
Mar 28, 2025
10.26434/chemrxiv-2025-dx7z6
 
Category: Analytical Chemistry
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Expanding the PP-INSP₄ Toolbox: Synthesis, Stereochemical Assignment, and Application in Plant Phosphate Signaling

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Version undefined posted 28 March 2025
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Mar 28, 2025
10.26434/chemrxiv-2025-tktlx
 
Category: Physical Chemistry
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Nanoscale Quantification of Elasticity Changes and Augmented Rigidity of Block Copolymer Micelles Below the Critical Micelle Concentration Induced by Reversible Core-Crosslinking

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Version undefined posted 28 March 2025
Posted
Mar 28, 2025
10.26434/chemrxiv-2025-l10tf
 
Category: Organic Chemistry
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Cooperative Trifluoromethyl Group and Catalyst-Enabled Regioselective 3,4-fuctionalization of Unsymmetric β-CF3-1,3-enynes via C-H Bond Activation

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Version undefined posted 28 March 2025
Posted
Mar 28, 2025
10.26434/chemrxiv-2025-rvlc9-v2
 
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Version undefined posted 28 March 2025
Posted
Mar 28, 2025
10.26434/chemrxiv-2025-0bdpp
 
Category: Analytical Chemistry
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Quantum enabled in-situ imaging of chemical reactions

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Version undefined posted 28 March 2025
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Mar 28, 2025
10.26434/chemrxiv-2025-dz4rv
 
Category: Theoretical and Computational Chemistry
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How Important Are GNN Architectures For QSAR Modelling?

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Version undefined posted 28 March 2025
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Mar 28, 2025
10.26434/chemrxiv-2025-k1xlg
 
Category: Catalysis
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Accelerating transition state search and ligand screening for organometallic catalysis with reactive machine learning potential

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Version undefined posted 28 March 2025
Posted
Mar 28, 2025
10.26434/chemrxiv-2025-qn12f
 
Category: Physical Chemistry
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Complex Multistate Photophysics of a Rhodanine Photoswitch

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Version undefined posted 28 March 2025
Posted
Mar 28, 2025
10.26434/chemrxiv-2025-d5nm0
 
Category: Theoretical and Computational Chemistry
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Intrinsic point defect tolerance in selenium for indoor and tandem photovoltaics

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Version undefined posted 28 March 2025
Posted
Mar 28, 2025
10.26434/chemrxiv-2024-91h02-v2
 
Category: Nanoscience
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Peptide-Directed Hierarchical Plasmonic Biomaterials via Diffusion-Limited Aggregation: The Impact of Surface Chemistry

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Version undefined posted 28 March 2025
Posted
Mar 28, 2025
10.26434/chemrxiv-2025-81d18
 
Category: Organic Chemistry
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Nanophase Structuring in Simple Ternary Solvents Mediates Reaction Kinetics

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Version undefined posted 28 March 2025
Posted
Mar 28, 2025
10.26434/chemrxiv-2025-tr75v
 
Category: Physical Chemistry
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Infrared Photodissociation Spectroscopy of Fluoride Anion Hexafluoroisopropanol Complexes: Solvation-suppressed Proton Transfer

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Version undefined posted 28 March 2025
Posted
Mar 28, 2025
10.26434/chemrxiv-2025-qp2j3
 
Category: Organometallic Chemistry
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Carbon-Carbon Bond Formation Mediated by an Iron(0)-Olefin Pincer Complex

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Version undefined posted 31 March 2025
Posted
Mar 31, 2025
10.26434/chemrxiv-2025-0w690
 
Category: Earth, Space, and Environmental Chemistry
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Mitigation of Indoor Ozone and Secondary Products from 222 nm Germicidal UV Using Commercial Air Cleaners

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Version undefined posted 31 March 2025
Posted
Mar 31, 2025
10.26434/chemrxiv-2025-c7jsr
 
Category: Chemical Engineering and Industrial Chemistry
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Version undefined posted 31 March 2025
Posted
Mar 31, 2025
10.26434/chemrxiv-2025-43nmb
 
Category: Polymer Science
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Cycloreversion-Enhanced Toughness and Degradability in Mechanophore-Embedded End-Linked Polymer Networks

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Version undefined posted 31 March 2025
Posted
Mar 31, 2025
10.26434/chemrxiv-2025-w5xgd
 
Category: Materials Science
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Particle Size-Dependent Controlled Release of Doxorubicin Hydrochloride Using Chitin Nanofibers: A Promising Anti-Cancer Drug Delivery System

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Version undefined posted 31 March 2025
Posted
Mar 31, 2025
10.26434/chemrxiv-2025-xxsrc
 
Category: Theoretical and Computational Chemistry
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Achieving excellent optical molecules by screening superalkali-doped cyclo[2n]carbon, M3O@C2n (M = Li, Na, and K, n = 5-10)

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Version undefined posted 31 March 2025
Posted
Mar 31, 2025
10.26434/chemrxiv-2025-1d7k9
 
Category: Chemical Engineering and Industrial Chemistry
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Control strategies for the selective precipitation of CaCO3 from multi-ion solutions

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Version undefined posted 31 March 2025
Posted
Mar 31, 2025
10.26434/chemrxiv-2025-vqllg
 
Category: Catalysis
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Version undefined posted 31 March 2025
Posted
Mar 31, 2025
10.26434/chemrxiv-2025-hwsl2
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Efficient Multistate Free-Energy Calculations with QM/MM Accuracy using Replica-Exchange Enveloping Distribution Sampling

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Version undefined posted 31 March 2025
Posted
Mar 31, 2025
10.26434/chemrxiv-2025-37phk
 
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