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Subject: Chemistry
,
Working Paper
, Title:

Donepezil and Memantine Derivatives for Dual-Function and Prodrug Applications in Alzheimer’s Disease

, Authors: Karna Terpstra, Citlali Gutiérrez, Kai Gui, Liviu Mirica
Version undefined posted 01 July 2025
Posted
Jul 01, 2025
10.26434/chemrxiv-2025-f9pnk
 
Subject: Chemistry
,
Working Paper
, Title:

Efficient Conformer Identification with OpenBabel: A Benchmark Workflow Using Oligothiophenes and Y6

, Authors: Anna Elmanova, Martin Presselt
Version undefined posted 01 July 2025
Posted
Jul 01, 2025
10.26434/chemrxiv-2025-5rf05
 
Subject: Chemistry
,
Working Paper
, Title:

A straightforward approach to long forgotten acetophenone-derived bis-Mannich bases: synthesis, mechanistic studies, pharmacophore potential and unique trapping of N-nucleophiles in aqueous media

, Authors: Ekaterina S. Kudriashova, Margarita A. Yarushina, Ilya I. Vorobyov, Ekaterina A. Fedotova, Elizaveta M. Pnachina, Yuri V. Skornyakov, Alexander V. Mitin, Vsevolod V. Kuzmichev, Ivan D. Grishin, Alexey Yu. Fedorov, Vasilii Otvagin
Version undefined posted 01 July 2025
Posted
Jul 01, 2025
10.26434/chemrxiv-2025-cqcn5
 
Subject: Chemistry
,
Working Paper
, Title:

Towards the ‘Gold Standard’ in Bootstrap Embedding

, Authors: Yi Sun
Version undefined posted 01 July 2025
Posted
Jul 01, 2025
10.26434/chemrxiv-2025-xf3qq
 
Subject: Chemistry
,
Working Paper
, Title:

Pilot-line LMFP anodefree pouch cells: a scalable, low cost, energy dense Lithium battery

, Authors: Gerard Bree, Daniela Proprentner, Galo Paez-Fajardo, Veronika Majherova, Eleni Fiamegkou, Louis Piper
Version undefined posted 01 July 2025
Posted
Jul 01, 2025
10.26434/chemrxiv-2025-9s3m7
 
Subject: Chemistry
,
Working Paper
, Title:

Deep learning-enabled discovery of low-melting-point ionic liquids

, Authors: Gaopeng Ren, Austin Mroz, Frederik Philippi, Tom Welton, Kim Jelfs
Version undefined posted 01 July 2025
Posted
Jul 01, 2025
10.26434/chemrxiv-2025-mzwd4
 
Subject: Chemistry
,
Working Paper
, Title:

Impacts of Quinone Structure on Trade-Offs Between Redox Potential and CO2 Binding Strength

, Authors: Jack Taylor, Alexander Forse, Alex Thom
Version undefined posted 01 July 2025
Posted
Jul 01, 2025
10.26434/chemrxiv-2025-c5sbv
 
Subject: Chemistry
,
Working Paper
, Title:

The significance of lipid membrane curvature and lipid order for nano-C60 uptake

, Authors: Ankush Singhal, T.J.J. Daalen, G.J. Agur Sevink
Version undefined posted 01 July 2025
Posted
Jul 01, 2025
10.26434/chemrxiv-2025-tfv7x
 
Subject: Chemistry
,
Working Paper
, Title:

Surface-engineered Cu-substituted CeO2 Nanocatalysts for Low-temperature CO Oxidation

, Authors: Xiaochao Wu, Gunjana Yadav, Maria Meledina, Dileep Krishnan, Maarten Wirix, Daen Jannis, Cigdem Ozsoy-Keskinbora, Ahed Abouserie, Daniel Röhrens, Michael Noyong, Felix Ott, Fabian Fink, Sonja Herres-Pawlis, Regina Palkovits, Paolo Longo, David N. Mueller, Abhishek Khetan, Ulrich Simon
Version undefined posted 01 July 2025
Posted
Jul 01, 2025
10.26434/chemrxiv-2025-199h3
 
Subject: Chemistry
,
Working Paper
, Title:

Practical Synthesis of Pyrazol-4-thiols

, Authors: Vladimir Bozhanov, Dmytro Bohdan, Oleksandr Borysov, Sergiy Vlasov, Serhiy Ryabukhin, Dmytro Volochnyuk
Version undefined posted 01 July 2025
Posted
Jul 01, 2025
10.26434/chemrxiv-2025-6mpfm
 
Subject: Chemistry
,
Working Paper
, Title:

Photorelaxation via Water-Mediated Electron Transfer in Fully Solvated Heptazine

, Authors: Laure de Thieulloy, Robson Oliboni, Piotr de Silva, Luis G. C. Rego
Version undefined posted 01 July 2025
Posted
Jul 01, 2025
10.26434/chemrxiv-2025-dbpfp
 
Subject: Chemistry
,
Working Paper
, Title:

Development, Application, and Mechanistic Interrogation of a Dual Ni Catalysis Approach to Photoredox-Based C(sp3)–C(sp3) Cross-Coupling

, Authors: Erin Bucci, Melecio Perea, Remy Lalisse, Poulami Mukherjee, T. Judah Raab, Lakshmy Kannadi Valloli, Daniel Min, Matthew Bird, Osvaldo Gutierrez, Abigail Doyle
Version undefined posted 01 July 2025
Posted
Jul 01, 2025
10.26434/chemrxiv-2025-xjl6p
 
Subject: Chemistry
,
Working Paper
, Title:

Dendrite initiation and deflection in biaxially compressed solid electrolytes

, Authors: Teng Cui, Sunny Wang, Samuel Lee, Eddie Barks, John Cattermull, Celeste Melamed, Zhelong Jiang, Leah Narun, Yan-Kai Tzeng, Seung Hyan Kim, Xin Xu, Geoff McConohy, Paul Wallace, Andrew C. Lee, Xiao Cui, Joon-Hyung Lee, William C. Chueh, X. Wendy Gu
Version undefined posted 01 July 2025
Posted
Jul 01, 2025
10.26434/chemrxiv-2025-33sl7
 
Subject: Chemistry
,
Working Paper
, Title:

Designer diffusion media microstructures enhance polymer electrolyte fuel cell performance

, Authors: Rens J. Horst, Ralph van der Linde, Rémy R. Jacquemond, Baichen Liu, Antoni Forner-Cuenca
Version undefined posted 01 July 2025
Posted
Jul 01, 2025
10.26434/chemrxiv-2025-j3jkh
 
Subject: Chemistry
,
Working Paper
, Title:

SMARTDock: A toolkit for the automated development of target-specific scoring functions using bioactivity data

, Authors: Felipe Victoria-Munoz, Norberto Sanchez-Cruz, Oliver Koch
Version undefined posted 01 July 2025
Posted
Jul 01, 2025
10.26434/chemrxiv-2025-3zt8r
 
Subject: Chemistry
,
Working Paper
, Title:

Pure chitosan microfluidic spinning affords modular core-sheath fibers and hand-crafted 3D scaffolds with enhanced fibroblasts compatibility

, Authors: Ishneet Kaur, Alejandro Forigua, Hatem Titi, Audrey Moores, Chris Moraes
Version undefined posted 01 July 2025
Posted
Jul 01, 2025
10.26434/chemrxiv-2025-578z7
 
Subject: Chemistry
,
Working Paper
, Title:

Data Driven Stereoselective Cationic Polymerization

, Authors: Caleb Kozuszek, Cole Sorensen, Frank Leibfarth
Version undefined posted 01 July 2025
Posted
Jul 01, 2025
10.26434/chemrxiv-2025-41p48
 
Subject: Chemistry
,
Working Paper
, Title:

Cis versus Trans C-F Activation of Hexafluorobenzene with N-heterocyclic Carbene Ni(0) Complexes

, Authors: Ethan B. Chavarin, Zoe Y. Marr, Adrian Torres, Justin T. Cortez, Jacob P. Brannon, Neil Chan, Andressa Antonini Bertolazzo, Nicholas D. Ball, S. Chantal E. Stieber
Version undefined posted 01 July 2025
Posted
Jul 01, 2025
10.26434/chemrxiv-2025-c1ntg
 
Subject: Chemistry
,
Working Paper
, Title:

High-Performance Urease-BTB/Silicalite Optical Biosensor for Real-Time Urea Detection

, Authors: Julinton Sianturi, Dhony Hermanto, Rochmad Krissanjaya, Nurul Ismillayli, Lisa Savitri, Rasyadan Probojati, Aga Masyhuri
Version undefined posted 01 July 2025
Posted
Jul 01, 2025
10.26434/chemrxiv-2025-5kzsk
 
Subject: Chemistry
,
Working Paper
, Title:

From Concept to Chemistry: Integrating protection group strategy and reaction feasibility into non-natural amino acid synthesis planning

, Authors: Gökçe Geylan, Mikhail Kabeshov, Samuel Genheden, Christos Kannas, Thierry Kogej, Leonardo De Maria, Florian David, Ola Engkvist
Version undefined posted 01 July 2025
Posted
Jul 01, 2025
10.26434/chemrxiv-2025-jtwn1
 
Subject: Chemistry
,
Working Paper
, Title:

A platform for the formation of uniform DNA condensate droplets using vibration-induced local vortices

, Authors: Zhitai Huang, Kanji Kaneko, Ryotaro Yoneyama, Tomoya Maruyama, Takeshi Hayakawa, Masahiro Takinoue, Hiroaki Suzuki
Version undefined posted 01 July 2025
Posted
Jul 01, 2025
10.26434/chemrxiv-2025-v00bx
 
Subject: Chemistry
,
Working Paper
, Title:

Synthesis for β-meso quadruply fused porphyrins

, Authors: Markose Joshy, Venkataramanarao Anand
Version undefined posted 01 July 2025
Posted
Jul 01, 2025
10.26434/chemrxiv-2025-j13mj
 
Subject: Chemistry
,
Working Paper
, Title:

NanoChef: AI Framework for Simultaneous Optimization of Synthesis Sequences and Reaction Conditions at Autonomous Laboratories

, Authors: Hyuk Jun Yoo, Daeho Kim, Sehyuk Yim, Sang Soo Han
Version undefined posted 01 July 2025
Posted
Jul 01, 2025
10.26434/chemrxiv-2025-96bmc-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Benchmark Calculations Of Vertical Excitation Energies For Medium-sized Molecules Using Unitary Coupled-Cluster Based Polarization Propagator Theory

, Authors: Huan Yu, Yu Zhang, Junzi Liu
Version undefined posted 01 July 2025
Posted
Jul 01, 2025
10.26434/chemrxiv-2025-tmtfz-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Atomic Trajectories of a Bimolecular Reaction Visualized by Ultrafast Electron Diffraction

, Authors: R. Patrick Xian, Stuart A. Hayes, Gastón Corthey, Carole A. Morrison, Alexander Marx, Hazem Daoud, Cheng Lu, R. J. Dwayne Miller
Version undefined posted 01 July 2025
Posted
Jul 01, 2025
10.26434/chemrxiv-2025-j2m79-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Pushing the limits of Taylor’s theory: Using deformation in steady, pressure-driven fluidic flows to measure surface tension at high throughput

, Authors: Evyatar Shaulsky, Sabrina Marnoto, Avi J. Patel, Sara M. Hashmi
Version undefined posted 01 July 2025
Posted
Jul 01, 2025
10.26434/chemrxiv-2024-p8fz6-v3
 
Subject: Economics
,
Working Paper
, Title:

Trade Diversion Effects: China's Market Share Growth in Germany Post-Brexit

, Authors: MOHD REDZUAN MOHD SOFIAN
Version undefined posted 01 July 2025
Posted
Jul 01, 2025
10.33774/coe-2025-mw859
 
Subject: Chemistry
,
Working Paper
, Title:

Delineating structural functionalities of lenacapavir amenable to modifications for targeting emerging drug-resistant HIV-1 capsid variants.

, Authors: Daniel Adu-Ampratwum, Arun S. Annamalai, Tung Dinh, Jeffrey R. Lockwood, Ross H. Bockbrader, Reed Haney, Mamuka Kvaratskhelia, James R. Fuchs
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-2k94j
 
Subject: Chemistry
,
Working Paper
, Title:

Development and Evaluation of High Affinity Peptide-Drug Conjugate Ligands for the TRIM24 PHD and Bromodomain

, Authors: Michael Platt, Ekaterina Kot, Louise Martin, Antoine Wallabrègue, Liwen Song, Alistair Boyd, Lizbé Koekemoer, Ester Hammond, Stuart Conway
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-99b6t
 
Subject: Chemistry
,
Working Paper
, Title:

Modeling Renal Clearance of Drugs- Application to Age-Related Pharmacokinetics of Daptomycin

, Authors: Akanksha Prasad
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-2wr45
 
Subject: Chemistry
,
Working Paper
, Title:

Microalgae-Mediated Synthesis of Functionalized Gold Nanoparticles with High Photothermal Stability

, Authors: Reham Samir Hamida, Shingo Sotoma, James Chen Yong Kah, Yoshie Harada, Madoka Suzuki
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-nn5w8
 
Subject: Chemistry
,
Working Paper
, Title:

Singlet Fission c-Si Solar Cells: Beyond Tetracene

, Authors: Alexander Baldacchino, Matthew Brett, Ben Carwithen, Shona McNab, Jingnan Tong, Victor Zhang, Nathan Chang, Alison Ciesla, Damon de Clercq, Simona Campomolla, Miles Collins, Jessica Jiang, Munavvar Kavungathodi, Alvin Mo, Phoebe Pearce, Bram Hoex, Dane McCamey, Michael Nielsen, Jon Beves, Nicholas Ekins-Daukes, Timothy Schmidt, Murad Tayebjee
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-f5fh8
 
Subject: Chemistry
,
Working Paper
, Title:

A simple solution to imaging of bioprinted constructs

, Authors: Sönke Menke, Hanne Hjorth Tønnesen, Tomasz Jüngst, Krister Gjestvang Grønlien
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-ww9wr
 
Subject: Chemistry
,
Working Paper
, Title:

Robust Delocalized Frenkel Excitons in Two-Dimensional Supramolecular Assemblies

, Authors: Alexey V. Kuevda, Pieter J. Brongers, Mónica K. Espinoza Cangahuala, Sundar Raj Krishnaswamy, Carlo Fasting, Steffen Ernst, Kai Licha, Thomas L.C. Jansen, Maxim S. Pshenichnikov
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-p4jrf
 
Subject: Chemistry
,
Working Paper
, Title:

Extrapolating Beyond C60: Advancing Prediction of Fullerene Isomers with FullereneNet

, Authors: Bin Liu, Jirui Jin, Mingjie Liu
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-55cdh
 
Subject: Chemistry
,
Working Paper
, Title:

Click Heterogenization of Phosphines Furnishes Recyclable Hydroformylation Catalysts that Reproduce Homogeneous Performance

, Authors: Junjun Chen, Christophe Fares, Aamir Abbas, Constanze Neumann
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-wpt9h
 
Subject: Chemistry
,
Working Paper
, Title:

Structural and Electrochemical behaviour of Bilayer Manganite LaSr2Mn2O6.96 Cathode for all-solid-state Fluoride Ion Batteries

, Authors: Vanita Vanita, Roland Schoch, Pascal Puphal, Hasan Yilmaz, Matthias Bauer, Oliver Clemens
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-sdj3z
 
Subject: Chemistry
,
Working Paper
, Title:

DFT Investigation of 1-Hydroxycyclohexyl Phenyl Ketone (Irgacure 184): Unraveling Molecular Structure and Chemical Reactivity

, Authors: MANJEET BHATIA
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-0sd2r
 
Subject: Chemistry
,
Working Paper
, Title:

Thermoresponsive and Flow Behavior of Hyperbranched Polymers from Monomer-Initiator Conjugates

, Authors: Konpal Raheja, Alexey Shorin, Dillon Gagnon, Regan Lutz, Bablu Hasan, Mrigank Singh, Shane M. Parker, Svetlana Morozova, Metin Karayilan
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-btj2g
 
Subject: Chemistry
,
Working Paper
, Title:

Exploring the Impact of the Presence of 9,9’-Spirobifluorene Moieties on the Performance of Carbonyl-based Multiresonant Thermally Activated Delayed Fluorescence Organic Light-Emitting Diodes

, Authors: Janine Haug, Sen Wu, Hassan Hafeez, Maximilian Schustek, Mahni Fatahi, Yannik Woordes, Martin Nieger, Olaf Fuhr, Burkhard Luy, Ifor Samuel, Stefan Bräse, Eli Zysman-Colman
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-6lxnw
 
Subject: Chemistry
,
Working Paper
, Title:

Redox potentials and solvation free energies from an efficient electrostatic embedding QM/MM thermodynamic integration approach

, Authors: Simone Bonfrate, Nicolas Ferré, Miquel Huix-Rotllant
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-s31pf-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Photochemical Access to BN-Benzvalenes: A Route to Heteroatom-Enriched Valence Isomers

, Authors: Cristian J. Guerra, Yeray A. Rodríguez-Núñez, Efraín Polo-Cuadrado, Leandro Ayarde-Henríquez, Diana B. Ramírez, Adolfo E. Ensuncho
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-k90bg-v3
 
Subject: Chemistry
,
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 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-j62j0-v2
 
Subject: Chemistry
,
Working Paper
, Title:

PySIDT: Subgraph Isomorphic Decision Trees for Molecular Property Prediction

, Authors: Matthew S. Johnson, Hao-Wei Pang, Anna C. Doner, William H. Green, Judit Zador
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2024-vbh8g-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Salt Effect on DNA Denaturation

, Authors: Daniel A. Ostrovsky, Mikhail V. Ostrovsky
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-kd4z0-v2
 
Subject: Chemistry
,
Working Paper
, Title:

ADMETrix: ADMET-Driven De Novo Molecular Generation

, Authors: Nikolaos Mourdoukoutas, Aigli Korfiati, Vasilis Pitsikalis
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-3x5nq-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Point to Axial Chirality Transfer: Asymmetric Synthesis of Substi-tuted 1-Aza-Spiro [2,3]-Hexanes and Spiro Thiazolidinethiones

, Authors: Mahesh Gadhave, Gangarajulu Kesavulu
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-blsbj-v3
 
Subject: Chemistry
,
Working Paper
, Title:

Structural Dependence of Catenand Effect: Thermodynamic and Kinetic Modulation of Catenane Coordination Properties via Ring-size and Exocyclic Substituent Variation

, Authors: Yulin Deng, Zigang Lu, Samuel Kin-Man Lai, Man Pang Tang, Xiaoyong Mo, Shan He, David Lee Phillips, Edmund Chun Ming Tse, Ho Yu Au-Yeung
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2024-tdjrk-v2
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Yosef Knattrup, Jonas Elm
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-704l3-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Bispecific DNA-Peptide Probes for Targeting Receptor Pairs on Live Cells

, Authors: Pritam Ghosh, Huyen Tithu Dinh, Alen Kocak, Amal Homer, Peter Bou-Dip, Sophie Schlicht, Oliver Seitz
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-qrhkn-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Design of 2-aminobenzothiazole derivatives targeting trypanosomatid PTR1 by a multidisciplinary fragment hybridization 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, Daniele Aiello, Stefano Mangani, Cecilia Pozzi, Anabela Cordeiro-da-Silva, Sheraz Gul, Maria Paola Costi, Rebecca Wade
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-lw0rp-v2
 
Subject: Chemistry
,
Working Paper
, Title:

An Electrochemical Biosensing Approach for Detection of Microplastic Beads

, Authors: Monali Patel, Vernon Phoenix, King Hang Aaron Lau, Andrew Ward
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-dvq15
 
Subject: Chemistry
,
Review
, Title:

Predicting Reaction Conditions: A Data-Driven Perspective

, Authors: Matt Ball, Dragos Horvath, Thierry Kojey, Mikhail Kabeshov, Alexandre Varnek
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-vc6tv
 
Subject: Chemistry
,
Working Paper
, Title:

Language Model Enabled Structure Prediction from Infrared Spectra of Mixtures

, Authors: Filippo Ficarra, Marvin Alberts, Teodoro Laino
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-vl4ng
 
Subject: Chemistry
,
Working Paper
, Title:

Oriented cobalt-ferrite nanoparticles in flexible polymer film for sustainable energy harvesting and water remediation applications

, Authors: YENGKHOM HARIPRIYA DEVI, SUBRATA GOSH, ARUN MONDAL, HUIDROM HEMOJIT SINGH, ALESSIO LAMPERTI, AGNIESZKA JASTRZEBSKA, CARLO S. CASARI, LOUSHAMBAM HEROJIT SINGH
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-6q6j6
 
Subject: Chemistry
,
Working Paper
, Title:

ACPOpt: A deep learning approach to design structure-aware property optimized anti-cancer peptides

, Authors: Padmasini Raghavachary, Sowmya Ramaswamy Krishnan, Arijit Roy, Navneet Bung
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-7lzqn
 
Subject: Chemistry
,
Working Paper
, Title:

Supraparticles consisting of graphitic carbon nitride nanoparticles and silica nanoparticle-supported horseradish peroxidase as tailorable hybrid catalysts for photo-biocatalytic cascade reactions in batch and continuous flow mode

, Authors: Bettina Herbig, Egzon Cermjani, Doris Hanselmann, Johannes Prieschl, Angelika Schmitt, Greta Nölke, Stefano Di Fiore, Christoph Deckers, Thomas Rehm, Susanne Wintzheimer
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-klbg1
 
Subject: Chemistry
,
Working Paper
, Title:

A phenazine-linked π-conjugated covalent organic framework for conjugation-driven drug loading

, Authors: Kohki Sasaki, Tsukasa Irie, Mika Nozaki, Tokuhisa Kawawaki, Saikat Das, Yuichi Negishi
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-896z2
 
Subject: Chemistry
,
Working Paper
, Title:

A mixed density functional theory and semi-empirical framework for trajectory surface hopping on extended systems

, Authors: Jan-Robert Vogt, Michael Schulz, Rafael Souza Mattos, Mario Barbatti, Maurizio Persico, Giovanni Granucci, Jürg Hutter, Anna-Sophia Hehn
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-ddxzg
 
Subject: Chemistry
,
Working Paper
, Title:

Development of a Multiplexed Electrochemical Biosensor for Real-Time Glucose and Lactate Detection

, Authors: Md Ridwan Adib, Emer Kennedy, Alan O'Riordan
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-j05x2
 
Subject: Chemistry
,
Working Paper
, Title:

Organic Diradicals Bridged by Inverted Singlet–Triplet Units for Optical–Spin Interfaces

, Authors: Lorenzo Savi, Marco Tommaso Barreca, Matteo Bedogni, Francesco Di Maiolo
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-zg5s2
 
Subject: Chemistry
,
Working Paper
, Title:

Structural and Spectroscopic Basis of Excitation Energy Transfer in Microbial Rhodopsins Binding Hydroxylated Carotenoids

, Authors: Giacomo Salvadori, Piermarco Saraceno, Alisia Santomieri, Chris John, Laura Milena Pedraza González
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-wj68x
 
Subject: Chemistry
,
Working Paper
, Title:

Ultrafast PFAS degradation using oxidant-containing microdroplets

, Authors: Yongqing Yang, Md Tanim-Al Hassan, Juana Perez Sanchez, Quentin A. Young, Richard N. Zare, Hao Chen
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-q6dc4
 
Subject: Chemistry
,
Working Paper
, Title:

THE EFFECT OF PORE SIZE ON THE ADSORPTION OF GASES WITHIN METAL ORGANIC FRAMEWORKS

, Authors: Cece Cheng
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-86ckf
 
Subject: Chemistry
,
Review
, Title:

CO₂ Separation Using Zeolite-Based Adsorbents and Mixed Matrix Membranes

, Authors: Akanksha Prasad
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-dsr7r
 
Subject: Chemistry
,
Working Paper
, Title:

Dynamics of self-assembling ultrashort peptides into nanofibres: Hierarchical mechanism and role of on-pathway water dynamics

, Authors: Rumela Adhikary, Argha Chakraborty, Sangeeta Das, Avisek Das
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-jqbw2
 
Subject: Chemistry
,
Working Paper
, Title:

Reduced NiGraf metal organic alloy in the hydrogenation of nitrobenzene to aniline: a computational analysis

, Authors: Valeria Butera, Matteo Formenti, Giampaolo Barone, Rosaria Ciriminna, Mario Pagliaro, Cristina Della Pina
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-w3pr2
 
Subject: Politics and International Relations
,
Working Paper
, Title:

Zero-Shot Protest Event Detection with Images and Large Multimodal Models

, Authors: Zachary Steinert-Threlkeld, Cihang Xie
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.33774/apsa-2025-h700r
 
Subject: Politics and International Relations
,
Working Paper
, Title:

Democratic Frontsliding in the European Union: The Problem of Autocratic Enclaves and the Case for Restorative Disobedience

, Authors: Christophe Hillion, Tommaso Pavone, Antoinette Scherz
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.33774/apsa-2025-d7m1b-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Impact of iron-(hydr)oxide functionalized cellulose fibers on petrochemical wastewater treatment

, Authors: Manel Mebarki, Mathieu Lapointe
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-tbj0r
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Stephanie A. Eytcheson, Igor V. Tetko
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-7k7x3-v3
 
Subject: Chemistry
,
Working Paper
, Title:

Improved Cycle Life and Li-Ion Transport Parameters at Low Temperature in Doped Ni-Rich NMC Cathodes

, Authors: Ethan Williams, David Burnett, Yongxiu Chen, Jack Swallow, Ryan Parmenter, Robert Weatherup, Peter Slater, Emma Kendrick
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-940p9
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Steven William Rutherford
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-1nn5n-v3
 
Subject: Chemistry
,
Working Paper
, Title:

ROS Sensitivity-Programmed DNA Origami Sensors for Point-of-Care Urinalysis

, Authors: Shuangye Zhang, Zhe Liu, Qian Li, Qiang Xia, Ding Fei
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-45fjd
 
Subject: Chemistry
,
Working Paper
, Title:

Workflow and Practical Guidance for Identical Location Scanning Electron Microscopy: Reliable Tracking of Localized Transformations

, Authors: Blaz Tomc, Marjan Bele, Ana Rebeka Kamšek, Milena Martins, Aleš Marsel, Miha Hotko, Stefan Popović, Gregor Kapun, Črtomir Donik, Mitja Kostelec, Matjaž Godec, Nejc Hodnik, Luka Suhadolnik
Version undefined posted 02 July 2025
Posted
Jul 02, 2025
10.26434/chemrxiv-2025-cftzn
 
Subject: Chemistry
,
Working Paper
, Title:

Singlet Fission Provides a Scalable Pathway to High Efficiency Silicon Photovoltaics

, Authors: Marc Baldo, Nicholas Ekins-Daukes, Jessica Jiang, Phoebe Pearce, Timothy Schmidt, Murad Tayebjee
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-kmpmx
 
Subject: Chemistry
,
Working Paper
, Title:

Chemical Hyperstructures, SuperHyperstructures, and SHv-Structures: Toward a Generalized Framework for Hierarchical Chemical Modeling

, Authors: Takaaki Fujita
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-zk8pm
 
Subject: Chemistry
,
Working Paper
, Title:

Targeting CYP4A11: Discovery of Isocyanide-Containing Inhibitors for Triple-Negative Breast Cancer

, Authors: Francesca Brunelli, Marianna Moro, Elisabetta Moroni, Giorgio Colombo, Ambra Grolla, Silvio Aprile, Gian Cesare TRON
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-g6rx4
 
Subject: Chemistry
,
Working Paper
, Title:

Impact of charge reduction on sequence coverage of proteins by 193 nm ultraviolet photodissociation

, Authors: Sean Dunham, Mohamed Gadallah, Jennifer Brodbelt
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-l3c2q
 
Subject: Chemistry
,
Working Paper
, Title:

Studying the significance of the parameters involved in the synthesis of Y-UiO-66 to improve product yield

, Authors: Micaela Richezzi, P. Rafael Donnarumma, Ashlee J. Howarth
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-ff3vd
 
Subject: Chemistry
,
Working Paper
, Title:

Chat-RFB: a flow battery chat system leveraging knowledge graphs and large language models

, Authors: haotian wang, Xuefeng Bai, Zhiling Zheng, Xin Zhang, Ruipeng Jin, Hao-Tian An, Zheng-He Xie, Xiu-Liang Lv, Jian-Rong Li
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-2dhj5
 
Subject: Chemistry
,
Working Paper
, Title:

Localized Cation Unlocks Unique Activity–Selectivity Trends in Molecu-lar Oxygen Reduction Catalysis

, Authors: Hwi Yul Jo, Vom Kang, Dongyoung Kim, Youngchol Jeong, Jinrok Oh, Jihyun Kim, Jaeyune Ryu, Seung Jun Hwang
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-zjjz2
 
Subject: Chemistry
,
Working Paper
, Title:

Nitration of GlcCer and related complex lipids enhances CD1d bind-ing affinity and modulates immune responses via lipid antigen presentation to NKT cells

, Authors: Kodai Sueyoshi, Nanako Kawate-Horiuchi, Kazunari Ueki, Risa Nozawa, Takanori Matsumaru, Yukari Fujimoto
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-p6zc2
 
Subject: Chemistry
,
Working Paper
, Title:

Hartree-Fock density functional theory works through error cancellation for the interaction energies of halogen and chalcogen bonded complexes

, Authors: Niraj Pangeni, Chandra Shahi, John P. Perdew, Vishal Subramanian, Bikash Kanungo, Vikram Gavini, Adrienn Ruzsinszky
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-wfft9
 
Subject: Chemistry
,
Working Paper
, Title:

LAGOM: A Transformer-Based Chemical Language Model for Drug Metabolite Prediction

, Authors: Sofia Larsson, Miranda Carlsson, Richard Beckmann, Filip Miljković, Rocío Mercado
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-0mqf8
 
Subject: Chemistry
,
Working Paper
, Title:

Rapid Detection and Strain-Level Identification of Milk-borne Bacteria Using a Polymer-Based Chemical Tongue

, Authors: Kanako Takahashi, Hiroyuki Kusada, Hideyuki Tamaki, Ryoji Kurita, Shunsuke Tomita
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-z9mbs
 
Subject: Chemistry
,
Working Paper
, Title:

Meltable Semiconductive Lead-Thiolate Coordination Polymers with Long Alkyl Chains

, Authors: Ryohei Akiyoshi, Shunya Takamura, Chie Sawada, Naohiro Takahashi, Takashi Okubo, Akinori Saeki, Zi Goo, Kunihisa Sugimoto, Yuki Mori, Shogo Kawaguchi, Yuiga Nakamura, Toshiaki Ina, Misaki Katayama, Hiroki Yamada, Seiya Shimono, Takuya Kurihara, Kazuyoshi Ogasawara, Daisuke Tanaka
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-rbmmb
 
Subject: Chemistry
,
Working Paper
, Title:

DNA Framework-Enabled High-Fidelity Mapping of Biothiol Fluxes at Subcellular Spatial Resolution

, Authors: Ding Fei, Yuanhao Wang, Xiaodong Xie, Shuangye Zhang, Qian Li, Qiang Xia
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-9h8x8
 
Subject: Chemistry
,
Working Paper
, Title:

Thermally Activated Delayed Fluorescence Under Arrest: The Role of Hydrogen Bonding Environments

, Authors: Palas Roy, Sushree Suhani Puhan, Laxmipriya Dash
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-706w7
 
Subject: Chemistry
,
Working Paper
, Title:

Late-Stage Diversification of Native Tryptophan-containing Peptides and Peptide Drugs through Nitrogen Atom Insertion

, Authors: Ann-Sophie K. Paschke, Eva J. Meeus, Magoti A. Masota, Florin Hoffmann, Nathalie M. Grob, Bill Morandi
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-4pzg0
 
Subject: Chemistry
,
Working Paper
, Title:

Electronic Coupling of Molecular Complexes to Au electrodes Mediated via Host-Guest Interactions

, Authors: Isik Tuncay, Tzu-Chin Chang Chien, Florian Keller, Helena Roithmeyer, Laurent Sévery, Olivier Blacque, Marcella Iannuzzi, Murielle Delley, David Tilley
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-nn58x
 
Subject: Chemistry
,
Working Paper
, Title:

Jordan-Wigner mapping for nonorthogonal spin orbitals

, Authors: Alessandro Genoni, Mosè Casalegno, Piero Macchi, Guido Raos
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-9cdvr
 
Subject: Chemistry
,
Working Paper
, Title:

Electric fields enhance Diels–Alderase catalysis in Abyssomicin C biosynthesis

, Authors: Rodrigo Recabarren, Sam Johns, Adrian Bunzel, Esteban Vohringer-Martinez, Marc van der Kamp
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-l22j6
 
Subject: Chemistry
,
Working Paper
, Title:

Binding of adamantane and diamantane derivatives to the Cucurbit[7]uril -based Metabolite Binding Synthetic Receptor: insights from metadynamics calculations based on a new force field

, Authors: Amal Vijay, Giacomo Salvadori, Frank Biedermann, Giulia Rossetti, Paolo Carloni, Davide Mandelli
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-p1b0k
 
Subject: Chemistry
,
Working Paper
, Title:

Quintuple BRET Platform for Light-Free, Compartment-Resolved Proximity Proteomics in Neurons

, Authors: Afsaneh Taheri Kal-Koshvandi
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-5hlv4-v3
 
Subject: Chemistry
,
Working Paper
, Title:

Systematic assessment of the structural impact of linker fluorination in CeIV-based UiO-66

, Authors: Francesca Nerli, Virginia Guiotto, Valentina Crocellà, Marco Lessi, Marco Taddei
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-sdh32
 
Subject: Chemistry
,
Working Paper
, Title:

One-Pot Morita-Baylis-Hillman/Allylic Substitution in Deep Eutectic Solvents. Access to γ-Hydroxy Derivatives via Sequential C-C and C-X (X = P, N, S, B, Si) Bond Formation

, Authors: Marina Ramos-Martín, Ignacio del Río, Joaquín García-Álvarez, Alejandro Presa Soto
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-qlcvw
 
Subject: Chemistry
,
Working Paper
, Title:

Life cycle inventory data for critical mineral mining: Recommendations and new U.S. data compendium

, Authors: Jenna Trost, Daniel Zitomer, Natalia Gutiérrez Rodríguez, Jennifer Dunn
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-qxz5p-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Affinity-based copolymer coating for oriented protein immo-bilization in biosensor development

, Authors: Lorenzo Zarini, Thomas Carzaniga, Francesco Damin, Dario Brambilla, Alessandro Mussida, Morena Pirotta, Marcella Chiari, Luca Casiraghi, Marco Buscaglia, Laura Sola
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-4z1f1-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Interface-Induced Concentration Enhancement in Glycine Solutions Investigated Using Surface Plasmon Resonance Spectroscopy and Molecular Dynamics Simulations

, Authors: Ruairidh Mackay, Mozhdeh Mohammadpour, Karen Johnston, Jan Sefcik, King Hang Aaron Lau
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-0w18m
 
Subject: Chemistry
,
Working Paper
, Title:

Confirmation of pentavalent carbon in Protonated Methane (CH5+ ): Insights from Molecular Handycam Technique

, Authors: Moumita Dinda, Sudipta Nayak, Arijit Bag
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-fltgh-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Natural Products Repository of Costa Rica (NAPRORE-CR): An open-access database

, Authors: Daniel A. Acuña-Jiménez, Jose Rodríguez-Zúñiga, Daniela Gutiérrez-Ramírez, Ricardo Quesada-Grosso, Valery Conejo-López, Kelvin Arce-Villalobos, William J. Zamora, José L. Medina-Franco
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-w5nd5
 
Subject: Chemistry
,
Working Paper
, Title:

A Crystalline Phosphorus-Substituted Borinium Cation: Double Dihydrogen Activation by an Ambiphilic Inorganic Allene

, Authors: Anna Ordyszewska-Lach, Kinga Cieplińska, Iwona Anusiewicz, Jarosław Chojnacki, Kinga Kaniewska-Laskowska, Rafał Grubba
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-9t6h7
 
Subject: Chemistry
,
Working Paper
, Title:

Designing high performance organic donor molecules for photovoltaics

, Authors: Fabian Bauch, Chuan-Ding Dong, Stefan Schumacher
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-16lwp
 
Subject: Chemistry
,
Working Paper
, Title:

Trialblazer: A Chemistry-Focused Predictor of Toxicity Risks in Late-Stage Drug Development

, Authors: Huanni Zhang, Matthias Welsch, William Schueller, Johannes Kirchmair
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-8jfc3
 
Subject: Chemistry
,
Working Paper
, Title:

Finding Balance: Multi-Objective Optimization in Molecular Generative Modeling

, Authors: Laura Landolfi, Bruno Catalanotti, Jon Paul Janet
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-1h1qd
 
Subject: Chemistry
,
Working Paper
, Title:

Synthesis and Evaluation Hydrogen-Bonding Organocatalysts Bearing P(V)-Stereogenic Centers

, Authors: Zhen Wang, Mathias Christmann
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-xhspw
 
Subject: Chemistry
,
Working Paper
, Title:

[Au(S-C6F5)] and [Au(S-C6F4-CF3)]: reactivity, structural, DSC, and calculations studies

, Authors: Pavel Tkachenko, Alexander Maksimov, Varvara Lagunova, Veronica Sulyaeva, Denis Pishchur, Pavel Plyusnin, Alexey Berezin, Taisiya Sukhikh, Maxim Sokolov, Pavel Abramov
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-sgvw4
 
Subject: Chemistry
,
Working Paper
, Title:

4f-Orbital Occupancy in Tetravalent Cerium Halide Complexes from X-ray Spectroscopy and Theory

, Authors: Patrick Smith, Dumitru-Claudiu Sergentu, Jacob Branson, Dominic Russo, Corwin Booth, Jochen Autschbach, Stefan Minasian
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-3rn19-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Longitudinal plasma multi-omics characterization of nephrotoxicity in beagles after administration of propyl gallate enteric-coated tablets

, Authors: Nathaly Reyes-Garcés, Weiwen Sun, B. Timothy Hummer, Xuejun Peng, Sebastian Vaca Jácome, Erica Forsberg, Matt Willetts, Anton I. Rosenbaum, Kévin Contrepois
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-60xd9-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Dynamic changes in hydrogen evolution catalysis impose an upper bound on electrochemical hydrogen storage in Pd

, Authors: Joseph Gauthier, Karsten Bruening, Kabian Ritter, David Tuckerman, Michael Hovish
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-7l038
 
Subject: Chemistry
,
Working Paper
, Title:

Interaction of Li, Na and K overlayers with Pt(111): structure and fundamental properties

, Authors: Andrey A. Koverga, Edson A. Ticianelli, Axel Groß
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-c7h32
 
Subject: 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 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-76p6j-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Understanding fluoride exchange between aryl-trifluoroborates and aryl-trialkoxy silanes: access to benchtop aryl-aryl cross couplings.

, Authors: Soroosh Saghebi, Tony Green, Uchechukwu Ariwodo, Matthew Minus
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-qp110
 
Subject: Chemistry
,
Working Paper
, Title:

Molecular Models of Layered Ternary Cu2MoS4 Reveal Sulfur-Based H2 Evolution Pathway

, Authors: Lauren T. Feden, Shatha Alabbad, Manuraj Kallumkal, Jan-Niklas Boyn, Gwendolyn Bailey
Version undefined posted 03 July 2025
Posted
Jul 03, 2025
10.26434/chemrxiv-2025-03dcw
 
Subject: Chemistry
,
Working Paper
, Title:

Design and Experimental Validation of a Photocatalyst Recommender based on a Large Language Model

, Authors: Francis Millward, Michał Kulczykowski, Jay Badland-Shaw, Sara Szymkuc, Rajan Suraksha, Aniket Kumar Srivastawa, Violaine Manet, Máire Griffin, Megan Bryden, Thomas Comerford, Lea Hämmerling, Aminata Mariko, Bartosz Grzybowski, Eli Zysman-Colman
Version undefined posted 04 July 2025
Posted
Jul 04, 2025
10.26434/chemrxiv-2025-d2cdf
 
Subject: Chemistry
,
Working Paper
, Title:

High-Throughput Discovery of Surface-Engineered Nanoparticles for Boosting Enzyme Activity

, Authors: Yuanjie Sun, Subrata Pandit, Neha Satish, Gabriel Gilman, Dylan Snider, Devleena Samanta
Version undefined posted 04 July 2025
Posted
Jul 04, 2025
10.26434/chemrxiv-2025-vq42t
 
Subject: Chemistry
,
Working Paper
, Title:

Alkali Treatment Implications for Microwave-assisted Rare Earth Elements Extraction from Coal Mine Tailings

, Authors: Lawrence Ajayi, Brian Lejeune, Jochem Struppe, Jason Guo, Damilola Daramola
Version undefined posted 04 July 2025
Posted
Jul 04, 2025
10.26434/chemrxiv-2025-dtklx
 
Subject: Chemistry
,
Working Paper
, Title:

Efficient Black-Box Prediction of Hydrogen-Bond-Donor and Acceptor Strength

, Authors: Corin Wagen
Version undefined posted 04 July 2025
Posted
Jul 04, 2025
10.26434/chemrxiv-2025-kv6d6-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Development and Validation of a Reversed-Phase High-Performance Liquid Chromatography (RP-HPLC) Method for Identification and Quantitation of [13N]Ammonia in PET Radiopharmaceuticals.

, Authors: Mohammad Kabir Hossain, Brian Thurston, Jeanne Link
Version undefined posted 04 July 2025
Posted
Jul 04, 2025
10.26434/chemrxiv-2025-56cck
 
Subject: Chemistry
,
Working Paper
, Title:

Ion Exchange Membranes Prevent Nanobubble Detachment But Do Not Limit Electrolysis Current

, Authors: Yamila Perez Sirkin, Esteban Gadea, Kaixin Wang, Valeria Molinero
Version undefined posted 04 July 2025
Posted
Jul 04, 2025
10.26434/chemrxiv-2025-llh4g
 
Subject: Chemistry
,
Working Paper
, Title:

Magnetic Properties and Large Second-Harmonic Generation Response of a Chiral Ternary Chalcogenide: Eu2SiSe4

, Authors: Shaun O'Donnell, Ian Leahy, Subhendu Jana, Eric Gabilondo, P. Shiv Halasyamani, Paul Maggard, Rebecca Smaha
Version undefined posted 04 July 2025
Posted
Jul 04, 2025
10.26434/chemrxiv-2025-wzdgc-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Polyoxometalates and plutonium: synthesis and characterization of the [Pu(W5O18)2]8- complex

, Authors: Ian Colliard, Vitalie Stavila, Gauthier Deblonde
Version undefined posted 04 July 2025
Posted
Jul 04, 2025
10.26434/chemrxiv-2025-b2428-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Switchable Rhodamines for Molecular Electronics

, Authors: Lan Pham, Matthew Hight, Grace Wang, Ashley Pimentel, Lamia Haque, Timothy Su
Version undefined posted 04 July 2025
Posted
Jul 04, 2025
10.26434/chemrxiv-2025-2t7vv
 
Subject: Chemistry
,
Working Paper
, Title:

Modulating Quantum Interference in Coronene-Based Molecular Junctions via Isoelectronic B–N Substitution at Selective Positions and Patterns

, Authors: Raka Ahmed, Susanne Leitherer, Gemma C. Solomon
Version undefined posted 04 July 2025
Posted
Jul 04, 2025
10.26434/chemrxiv-2025-kjks5
 
Subject: Chemistry
,
Working Paper
, Title:

Transition metal-free borylative functionalization of aryl fluoride with sodium dispersion in the presence of boron alkoxide

, Authors: Shuichi Ikeda, Ukyo Ogi, Kentaro Okano, Atsunori Mori
Version undefined posted 04 July 2025
Posted
Jul 04, 2025
10.26434/chemrxiv-2025-mss6h
 
Subject: Chemistry
,
Working Paper
, Title:

TRPV4-Gemma-3B: A Method for Discovering Transient Receptor Potential Vanilloid 4 Inhibitors Based on Causal Language Model

, Authors: YuLin Li, Yang Liu, Ye Ji, Dan-Dan Liu, Junjie Hu, Peng Wu, Guang Yang, Yijie Song, Xianchao Zhang
Version undefined posted 04 July 2025
Posted
Jul 04, 2025
10.26434/chemrxiv-2024-2jddb-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Chemical Bonding in Dense AIVXVI and A2VX3VI Chalcogenides: Electron-Deficient Multicenter Bonds in Electron-Rich Elements

, Authors: Hussien Osman, Francisco Javier Manjon
Version undefined posted 04 July 2025
Posted
Jul 04, 2025
10.26434/chemrxiv-2025-47hpc
 
Subject: Chemistry
,
Working Paper
, Title:

Computational evidence of a bifurcation in a Cope rearrangement proximate to a forbidden electrocyclization

, Authors: Amir Mirzanejad, Lukas Muechler
Version undefined posted 04 July 2025
Posted
Jul 04, 2025
10.26434/chemrxiv-2025-0xsfn
 
Subject: Chemistry
,
Working Paper
, Title:

Characterization of paper-based substrates in electrochemiluminescence

, Authors: Luca Scognamiglio, Panagiota Kalligosfyri, Federico Polo, Stefano Cinti
Version undefined posted 04 July 2025
Posted
Jul 04, 2025
10.26434/chemrxiv-2025-7wvjd
 
Subject: Chemistry
,
Working Paper
, Title:

Agile and multiple modes of self-peristalsis of a slinky-like active gel

, Authors: Da Shi, Yujin Tan, Chenming Yan, Xiaomeng Qin, Lin Ren
Version undefined posted 04 July 2025
Posted
Jul 04, 2025
10.26434/chemrxiv-2025-9wcf3
 
Subject: Chemistry
,
Working Paper
, Title:

Mechanoluminescence from Amorphous Solids of Heteroleptic Copper Complexes and Common Luminophores Generated by Friction and Contact-Separation

, Authors: Ayumu Karimata, Daniil Ilatovskii, Robert Fayzullin, Shinya Komoto, Andrew Bruhacs, Eugene Khaskin, Julia Khusnutdinova
Version undefined posted 04 July 2025
Posted
Jul 04, 2025
10.26434/chemrxiv-2025-gxcxb
 
Subject: Chemistry
,
Working Paper
, Title:

Morphable ‘Stitched’ Sensors for Simultaneous Tracking of Bio-analytes in Living Cells

, Authors: Smitaroopa Kahali, Manisha Bose, Ankona Datta
Version undefined posted 04 July 2025
Posted
Jul 04, 2025
10.26434/chemrxiv-2025-19728
 
Subject: Chemistry
,
Working Paper
, Title:

Protein electrostatics tune the photophysics of LOV1 and LOV2 domains in three organisms

, Authors: Stephen O. Ajagbe, Paulami Ghosh, Samer Gozem
Version undefined posted 04 July 2025
Posted
Jul 04, 2025
10.26434/chemrxiv-2025-n4p3z
 
Subject: Chemistry
,
Working Paper
, Title:

Coordination Sphere Interactions Drive Isomer Selection in Heteroleptic Pd(II) Cages with Low-Symmetry Ligands

, Authors: Paulina Molinska, Louise Male, James E. M. Lewis
Version undefined posted 04 July 2025
Posted
Jul 04, 2025
10.26434/chemrxiv-2024-0thnh-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Adaptive Distribution of Relaxation Time Analysis Using Bayesian Mixtures

, Authors: Jiapeng Liu, Francesco Ciucci
Version undefined posted 04 July 2025
Posted
Jul 04, 2025
10.26434/chemrxiv-2025-znq23-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Self-Correcting Operando Impedance Spectroscopy Enables Dynamic Adaptability and Mechanistic Insights of Electro-chemical CO2 Reduction

, Authors: Blaž Tomc, Miha Hotko, Aleš Marsel, Nik Maselj, Matic Plut, Maja Svete, Luka Suhadolnik, Martin Šala, Marjan Bele, Mitja Kostelec, Pedro Farinazzo Bergamo Dias Martins, Dušan Strmčnik, Miran Gaberšček, Nejc Hodnik
Version undefined posted 04 July 2025
Posted
Jul 04, 2025
10.26434/chemrxiv-2025-rlvth
 
Subject: Chemistry
,
Working Paper
, Title:

Activating C–C Coupling on Copper during CO2RR: Charge-Controlled Design of Alloy Catalysts

, Authors: Wei Wang, Mattia Salomone, Michele Re Fiorentin, Francesca Risplendi, Giancarlo Cicero
Version undefined posted 04 July 2025
Posted
Jul 04, 2025
10.26434/chemrxiv-2025-4jczd
 
Subject: Chemistry
,
Working Paper
, Title:

Theoretical Investigation of Catalytic Oxidation of Benzylalcohol by Au, Cu and Au-Cu nanoclusters

, Authors: PRADEEP KUMAR PAL, U Deva Priyakumar
Version undefined posted 04 July 2025
Posted
Jul 04, 2025
10.26434/chemrxiv-2024-170bd-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Enabling Next Generation Enzyme Mimics Through Local Electric Field Control in Organic Cage Catalysts

, Authors: Marco Vitek, Igor Rončević, Keith Andrews
Version undefined posted 04 July 2025
Posted
Jul 04, 2025
10.26434/chemrxiv-2025-jzqqb-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Nickel-Catalyzed Enantioselective Reductive Cyclization of 1,3-Dienes toward α-Chiral Six-Membered Silacyclic Skele-tons

, Authors: Kailin Yin, Ling-yun Yang, Song Chen, Dongbing Zhao
Version undefined posted 04 July 2025
Posted
Jul 04, 2025
10.26434/chemrxiv-2025-9jw45
 
Subject: Economics
,
Working Paper
, Title:

The Anatomy of Value Creation: Input-Output Linkages, Policy Shifts, and Economic Impact in India’s Mobile Phone GVC

, Authors: Sourish Dutta
Version undefined posted 04 July 2025
Posted
Jul 04, 2025
10.33774/coe-2025-r210t
 
Subject: Economics
,
Working Paper
, Title:

Modelling Trade Diversion Effects of Trade Agreements: A General Equilibrium Analysis Using Structural Gravity Equations with Multilateral Resistance Terms

, Authors: MOHD REDZUAN MOHD SOFIAN
Version undefined posted 04 July 2025
Posted
Jul 04, 2025
10.33774/coe-2025-3pwhh
 
Subject: Management
,
Working Paper
, Title:

A Thematic Review of the Influence of Strategic Leadership on the Performance and Sustainability of Social Enterprises

, Authors: Kee Peng Chua
Version undefined posted 06 July 2025
Posted
Jul 06, 2025
10.33774/coe-2025-g7k7k
 
Subject: Chemistry
,
Working Paper
, Title:

Electron Configuration and Catalytic Logic: A Physicochemical Framework for the Inorganic Origins of Life

, Authors: Xiaolan Huang
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-rnx68
 
Subject: Chemistry
,
Working Paper
, Title:

Mechanistic Insight into para-Substituent Control of Thermal Half-Lives in Arylazopyrazole Photoswitches

, Authors: Katharina Schlögl, Nadja Katharina Singer, Dominik Dreier, Hubert Kalaus, Rafaela C. O. Conceição, Marko D. Mihovilovic, Leticia González
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-3b6h4
 
Subject: Chemistry
,
Working Paper
, Title:

Structural Insights, Catalytic Mechanism, and Tunnel Engineering of the Multifunctional Cytochrome P450 DoxA

, Authors: Moli Sang, Qingyu Yang, Qian Wang, Shengying Li, Wei Zhang
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-8pcsf
 
Subject: 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 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-xqprl-v5
 
Subject: Chemistry
,
Working Paper
, Title:

Machine Learning the Hydrogen Adsorption Capacity of Metal Organic Frameworks

, Authors: Nishamol Kuriakose, Lucía Morán-González, Hannes Kneiding, Jørn Eirik Betten, David Balcells
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-mccz2
 
Subject: Chemistry
,
Working Paper
, Title:

Suppressing Amyloid-like Fiber Formation via Fuel-Driven Simple Coacervate Droplets

, Authors: Monika Wenisch, Michele Stasi, Simone Poprawa, Brigitte Kriebisch, Job Boekhoven
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-lhsbg
 
Subject: Chemistry
,
Working Paper
, Title:

New Molecular Geometries With Pentagonal-Pyramidal Structure

, Authors: Ricardo Oliveira, Wania Wolff, Amir Perlin
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-rtrzm
 
Subject: Chemistry
,
Working Paper
, Title:

Fast Rational Enzyme Design by Computational Non-Equilibrium Alchemical Transformations

, Authors: Carlos Castillo-Orellana, Esteban Vöhringer-Martinez
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-dgg64
 
Subject: Chemistry
,
Working Paper
, Title:

Engineered Quartz and Kaolinite Nanoparticles On Drug Delivery and Reservoir Fluids – Quantifying Aggregation Behaviors in Saline Water with Surfactant

, Authors: Mafiz Uddin
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-pkk8z-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Reactivity Studies of Bipyridine-Ligated Nickel(I) and Nickel(0) Complexes Inform Mechanism in Modern Cross-Coupling Reac-tions

, Authors: T. Judah Raab, Abigail Doyle
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-x7nv1
 
Subject: Chemistry
,
Working Paper
, Title:

Visible light induced generation of aryl radicals from haloarenes using a TiO2 as a heterogeneous photocatalyst and synthesis of boron compounds

, Authors: Sharada Prasanna Swain, K. Naveen Kumar, Biswaranjan Swain
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-4zb93-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Resolving the Spectral Signatures of Strong Hydrogen Bonding in Fluoride Hydration

, Authors: Richa Rashmi, Benjamin Savala, Henry Agnew, Roya Savoj, Francesco Paesani
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-kqdhz-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Photophysical properties of functionalized terphenyls and implications to photoredox catalysis

, Authors: George Baffour Pipim, Shaama Mallikarjun Sharada, Anna Krylov
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-wjz54
 
Subject: Chemistry
,
Working Paper
, Title:

A Coarse-Grained Simulation Toolkit for Metal–Organic Framework Synthesis

, Authors: Reum N. Scott, Phillip J. Milner, Julia Dshemuchadse
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-50s8j
 
Subject: Chemistry
,
Working Paper
, Title:

RinQ: Predicting central sites in proteins on current quantum computers

, Authors: Shah Ishmam Mohtashim
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-zmd2s
 
Subject: Chemistry
,
Working Paper
, Title:

Beyond Classical MCR-ALS—Minimum Volume NMF and Strategic Sampling for Robust Reaction Monitoring

, Authors: Siddarth A. Vasudevan, Ralf Kohlbrenner, Nadin Ritschel, Thomas Vent-Schmidt
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-qs5g4
 
Subject: Chemistry
,
Working Paper
, Title:

Identification of New Lupane-type Triterpenoids as Inverse Agonists of RAR-related Orphan Receptor Gamma (RORγ)

, Authors: Patrik F. Schwarz, Alexander F. Perhal, Famke Guder, Jorge Enrique Hernández González, Kerrin Janssen, Ece Sağıroğlu, Ammar Tahir, Johannes Kirchmair, Natacha Rochel, Verena M. Dirsch, Ya Chen
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-pb5wq-v3
 
Subject: Chemistry
,
Review
, Title:

Classification of artificial intelligence applications in chemistry: from automation to digital scientific thinking

, Authors: Valentine P. Ananikov
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-fbk8w
 
Subject: Chemistry
,
Working Paper
, Title:

A Broadly Applicable, Controlled Cationic Polymerization for the Synthesis of Diverse Semi-Fluorinated Vinyl Ether Polymers

, Authors: Shuai Zhu, Liwei Wang, Xiaotian Qi, Yumeng Xi
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-r4zqf
 
Subject: Chemistry
,
Working Paper
, Title:

Deoxygenated analogs of 2-deoxy-2,3-didehydro-N-acetyl neuraminic acid as inhibitors of human neuraminidase enzymes

, Authors: Nahoko Yagami, Fatma Eljabu, Manas Jana, Elisa Garcia Carvajal, Christopher Cairo
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-4frjz
 
Subject: Chemistry
,
Working Paper
, Title:

Nitrogen doped carbon supported ruthenium catalyst from chitosan: a sustainable approach for efficient hydrogenation of Levulinic acid to γ-valerolactone

, Authors: Lavanya Korampattu, Paresh L. Dhepe
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-njbzq
 
Subject: Chemistry
,
Working Paper
, Title:

Characterizing the conformational ensemble of PROTAC degraders in solutions via atomistic simulations

, Authors: Shikshya Bhusal, Omar Valsson
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-bxf47-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Physicochemical properties of tire-derived para-phenylenediamine quinones - A comparison of experimental and computational approaches

, Authors: Simon Maguire, Misha Zvekic, Angelina Jaeger, Joseph Monaghan, Erik Krogh, Heather Wiebe
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-q5xk3-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Biogenic Amine-Containing 1,4-Naphthoquinones Mediate Extracellular Electron Transfer in Lactiplantibacillus plantarum

, Authors: Benjamin Blackburn, Joseph Barton, Micah Hoernig, Anne Brown, Emily Mevers
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-kwmrq
 
Subject: Chemistry
,
Working Paper
, Title:

Polarization contrast neutron imaging enables operando visualization of iron plating in redox flow batteries

, Authors: Inmaculada Gimenez-Garcia, Marina Tabuyo-Martinez, Pierre Boillat, Rémy R. Jacquemond, Adrian Mularczyk, Antoni Forner-Cuenca
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-bm036
 
Subject: Chemistry
,
Working Paper
, Title:

Photocatalytic Partial Oxidation of 4-Vinylguaiacol to Vanillin over TiO₂: A Biomimetic Approach Inspired by Spirit Aging

, Authors: Daisuke Ino, Yasuhiro Hashimoto, Satoru Ito, Masayasu Iguchi
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-h83hm-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Curvature effects regulate the oxygen evolution reaction performance of M-NC single-atom site catalysts: A theoretical study

, Authors: Jing Meng, Ziwen Zhang, Wenming Sun
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-s1xjc
 
Subject: Chemistry
,
Working Paper
, Title:

Discovery of UbiA-Type Cyathane Synthases in Bacteria

, Authors: Tyler Alsup, Diana Łomowska-Keehner, Melvin Osei Opoku, Zining Li, Caitlin McCadden, Tracy Qu, Glen Gillia, Jordan Nafie, Jeffrey Rudolf
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-9dm52
 
Subject: Chemistry
,
Working Paper
, Title:

A tautomer compatible graph dataset of pKa values and quantum chemical derived features for machine learning training.

, Authors: Luis Simón
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-sllx4
 
Subject: Medicine (excluding clinical)
,
Working Paper
, Title:

Adults’ Knowledge, attitudes and willingness for Organ Donation in the Yemen: A Cross-Sectional Exploration

, Authors: Ehab Abdu
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.33774/coe-2025-w25nn
 
Subject: Chemistry
,
Working Paper
, Title:

The Use of an Electromagnetic Field and Carbon Nanotubes for the Efficient Production of Antimicrobial Pyocyanin

, Authors: Joanna Honselmann genannt Humme, Kamila Dubrowska, Dawid Sołoducha, Tomasz Borowski, Adrian Augustyniak, Rafał Rakoczy
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-p8vq0
 
Subject: Medicine (excluding clinical)
,
Presentation
, Title:

Pregnant Women with a Cardiac Health Problem: Congenital Heart Disease - Evidence-Based Care

, Authors: Ehab Abdu
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.33774/coe-2025-ks9fp
 
Subject: Chemistry
,
Review
, Title:

Biocompatibility of Nanomaterials in Medical Applications

, Authors: Marvellous Eyube, Courage Enuesueke, Marvellous Alimikhena
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2024-tzvqf-v3
 
Subject: Medicine (excluding clinical)
,
Presentation
, Title:

Self-Perceived Competence and Barriers to Evidence-Based Practice Implementation in Clinical Placement among Higher Colleges of Technology (HCT) Nursing Students: A Cross-Sectional Study

, Authors: Ehab Abdu
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.33774/coe-2025-bp6zv
 
Subject: Chemistry
,
Working Paper
, Title:

On the Origin Independent Vibronic Calculation of Electronic Chiroptical Spectroscopies Beyond the Franck-Condon Approximation

, Authors: José Antonio Quiñonero, Fabrizio Santoro, Javier Cerezo
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-l759x
 
Subject: Chemistry
,
Working Paper
, Title:

Benchmark of double-ended transition state search methods for metal-catalysed reactions

, Authors: Shoubhik R. Maiti, David Buttar, Fernanda Duarte
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-hssg2
 
Subject: Chemistry
,
Working Paper
, Title:

Evolving Light Harvesting Metal Complexes with AI-Made Ligands

, Authors: Alejandra Pita-Milleiro, Magnus Strandgaard, Trond Linjordet, Hannes Kneiding, David Balcells
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-23zrk
 
Subject: Chemistry
,
Working Paper
, Title:

An Order of Magnitude Modulation of Singlet Fission Rates in NDI Cyclophanes by Tuning Inter-chromophoric Electronic Coupling

, Authors: Jyotishman Dasgupta, Aisworika Mohanty, Vijay Pal Singh, Ch Mudasar Hussain, Mandira Dey, Debashree Ghosh, Pritam Mukhopadhyay
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-m0k8h
 
Subject: Chemistry
,
Working Paper
, Title:

Simulating enzyme catalysis with electrostatically embedded machine learning potentials

, Authors: Valentin Gradisteanu, Elliot W. Chan, Lester Hedges, Meritxell Malagarriga, Rolf David, Miguel de la Puente, Damien Laage, Iñaki Tuñón, Marc W. van der Kamp, Kirill Zinovjev
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-nw9lt
 
Subject: Chemistry
,
Working Paper
, Title:

Validating Presumptive Tests, Scanning Electron Microscopy and On-site Drug Screening Tools for Xylazine Detection

, Authors: Katherine Davis, Leon Lippincott, Danielle Malenius, Rida Saleem, Saman Majeed
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-cmz0c
 
Subject: Chemistry
,
Working Paper
, Title:

Σ3 (111) Grain Boundaries Accelerate Hydrogen Insertion into Palladium Nanostructures

, Authors: K.A.U Madhushani, Hyoju Park, Hua Zhou, Diptangshu Datta Mal, Qin Pang, Dongsheng Li, Peter Sushko, Long Luo
Version undefined posted 07 July 2025
Posted
Jul 07, 2025
10.26434/chemrxiv-2025-zfksr
 
Subject: Chemistry
,
Working Paper
, Title:

Achieving one-step molecular photogearing in a minimal light-driven molecular motor

, Authors: Enrique M. Arpa, Bo Durbeej
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-6p4mq
 
Subject: Chemistry
,
Working Paper
, Title:

PROTAC-Splitter: A Machine Learning Framework for Automated Identification of PROTAC Substructures

, Authors: Stefano Ribes, Ranxuan Zhang, Télio Cropsal, Anders Källberg, Christian Tyrchan, Eva Nittinger, Rocío Mercado
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-bn1nv
 
Subject: Chemistry
,
Working Paper
, Title:

Field-Commandeered Paralattices in 2D Ice: Sub-Ambient Lockdown Across Thermal Frontiers

, Authors: Miao Zhongzheng
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-2tff4
 
Subject: Chemistry
,
Working Paper
, Title:

Preparation and Comparative Evaluation of Membrane Separators for Aqueous Electrochemical Nitrogen Reduction Reaction Measurements

, Authors: Maximilian Christis, Xiang Li, Johannes Dittloff, Julius Kühne, Verena Streibel, Ian D. Sharp, Saswati Santra
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-sqpgz
 
Subject: Chemistry
,
Working Paper
, Title:

Application of a gas selective electrode for accurate online quantification of NH3 in electrocatalytic NOx reduction

, Authors: Giacomo Zuliani, Janina Dowideit, Maciej J. Glowacki, Johannes Ackermann, Anke Krueger, Elias Klemm, Marcel Risch
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-gxq41
 
Subject: Chemistry
,
Working Paper
, Title:

Overcoming Limitations in Chan-Lam Amination with Alkylboronic Esters via Aminyl Radical Substitution

, Authors: Tao Yang, Huanyu Xiao, Panting Cao, WenWen Xiong
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-8kq46
 
Subject: Chemistry
,
Review
, Title:

Selective Effects of a Mouthwash Based on Pure Chlorine Dioxide. I. Effect on the Oral Mucosa and the Plaque Bacteria. Focused Review and Model Calculations

, Authors: Kristóf Kály-Kullai, Ákos Zsembery, Arvin Shahbazi, László Rosivall, Marianna Megyesi, Thuy B Lawson, Mária Wittmann, Zoltan Noszticzius
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-bsnc1
 
Subject: Chemistry
,
Working Paper
, Title:

Generation of Polysubstituted Tetrahydrofurans via Urea-Enabled, Pd-Catalyzed Olefin Heteroannulation

, Authors: Shannon O'Neil, Owen Monteferrante, Brooke Stanley, Shauna Paradine
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-xdbwz
 
Subject: Chemistry
,
Working Paper
, Title:

Two-Terminal Analog Memory Comprising Self-Assembled Monolayers of Edge-Fused Porphyrin Oligomers

, Authors: Xinkai Qiu, Jie-Ren Deng, Andrew Briggs, Harry Anderson, James Thomas
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-z1dmq
 
Subject: Chemistry
,
Working Paper
, Title:

Direct-to-Biology Enabled Molecular Glue Discovery

, Authors: Maowei Hu, Jason Ochoada, Marisa Actis, Kevin McGowan, Jamie Jarusiewicz, Satoshi Yoshimura, Uma Neelakantan, Anup Aggarwal, Anand Mayasundari, Sarah Young, Lei Yang, Yong Li, Shea Mercer, Madan Babu, Marcus Fischer, Brandon Young, Jun Yang, Gisele Nishiguchi, Anang Shelat, Daniel Blair
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-4d7nq
 
Subject: Chemistry
,
Working Paper
, Title:

Towards Philosophical Reasoning with Agentic LLMs: Socratic Method for Scientific Assistance

, Authors: Hassan Harb, Yunkai Sun, Mustafa Unal, Abhishek Aggarwal, Chiara Bissolotti, Işıksu Büyüker, Sungil Hong, Luke Johnson, Lateef Jolaoso, Bratin Sengupta, Michael Stuhr, Zhenzhen Yang, Brian Ingram, Rajeev Surendran Assary
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-rwxdk
 
Subject: Chemistry
,
Working Paper
, Title:

Degradation mechanisms of rutile-type TiO2 photoanodes during photoelectrochemical water splitting

, Authors: Yiqun Jiang, Andrea Mingers, Ilias Efthimiopoulos, Martin Rabe, Raquel Aymerich Armengol, Ningyan Cheng, Benjamin Breitbach, Saswati Santra, Verena Streibel, Ian Sharp, Lilian Vogl, Christina Scheu, Siyuan Zhang
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-j01vk
 
Subject: Chemistry
,
Working Paper
, Title:

CHQuant: A Protocol for Quantifying Conformational Sampling with Convex Hulls

, Authors: Jaiming Chung, Bienfait Isamura, Paul Popelier
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-hb7nz
 
Subject: Chemistry
,
Working Paper
, Title:

Photocatalytic Gas-Phase Conversion of Dinitrogen to Ammonium Nitrate Using Polyoxometalate-Functionalized Titanium Dioxide

, Authors: Rongji Liu, Abdelkarim Zaim, Jacqueline Patzsch, Tobias Rios-Studer, Sarra Rahali, Fan Feng, Bahareh Feizimohazzab, Dandan Gao, Yazhou Zhou, Radek Zboril, Yiqun Jiang, Siyuan Zhang, Yedam Lee, Yongkang Wang, Jonathan Bloh, Carsten Streb
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-p7vgd
 
Subject: Chemistry
,
Working Paper
, Title:

MolVision: Molecular Property Prediction with Vision Language Models

, Authors: Deepan Adak, Yogesh Rawat, Shruti Vyas
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-20845
 
Subject: Chemistry
,
Working Paper
, Title:

Improving Model Generalizability in Materials Informatics via Active Learning with Integrated Posterior Variance Sampling

, Authors: Ramsey Issa, Said Hamad, Ricardo Grau-Crespo, Emad Awad, Taylor Sparks
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-wc5jm
 
Subject: Chemistry
,
Working Paper
, Title:

Secondary Bias-Assisted High-Throughput Electrospray for Uniform and Self-Limiting Coatings at Elevated Flow Rates

, Authors: S. Rahman Pejman, Madhuri Deb, Ayman Rouf, Han Almekinders, Jonathan Singer
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-qfbxp
 
Subject: Chemistry
,
Working Paper
, Title:

Engineering cyanobacterial carbonic anhydrase surface mutations for fast CO2 hydration and capture

, Authors: Peter Agbo
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-0rnx8
 
Subject: Chemistry
,
Working Paper
, Title:

In vitro evolution of adenosine A2A receptor based on an antagonist binding using ribosome display

, Authors: Genki Fukasawa, Yuma Matsuoka, Duy Phuoc Tran, Keisuke Fukunaga, Haruka Nishigaki, Tomohiro Doura, Naohiro Terasaka, Ako Kagawa, Takeshi Murata, Akio Kitao, Shigeki Kiyonaka, Tomoaki Matsuura
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-jnkvw
 
Subject: Chemistry
,
Working Paper
, Title:

Atomic Resolution of Solid Electrolyte Interphase Formation via Off-Lattice On-the-Fly Kinetic Monte Carlo

, Authors: Guobing Zhou, Taiping Hu, Bin Jin, Fangjia Fu, Haoyu Wang, Hao Zhang, Zhen Yang, Shenzhen Xu
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-j59s6
 
Subject: Chemistry
,
Working Paper
, Title:

Molecular dynamics of the intrinsically disordered protein COR15A — A force field validation on structure and dynamics

, Authors: Tobias Rindfleisch, Ricky Nencini, O. H. Samuli Ollila, Dirk Walther, Markus S. Miettinen, Anja Thalhammer
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-zqh59
 
Subject: Chemistry
,
Working Paper
, Title:

Novel disulfide-containing linkages of pyrimidine nucleobases to solid-supports: A versatile platform for oligonucleotide conjugation

, Authors: Nicholas G. Horton, Jagandeep S. Saraya, Derek O'Flaherty
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-02x2t
 
Subject: Chemistry
,
Working Paper
, Title:

Data-Driven Recommendation of Agents, Temperature, and Equivalence Ratios for Organic Synthesis

, Authors: Xiaoqi Sun, Jiannan Liu, Babak Mahjour, Klavs F. Jensen, Connor W. Coley
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-4wzkh
 
Subject: Chemistry
,
Working Paper
, Title:

A Near-Black Box Parameter Optimizer for NDDO-Descendant Semiempirical Methods: Reparameterizations for MNDO and AM1

, Authors: Adrian Wee Wen Ong, Steve Yueran Cao, Leemen Chee Yong Chan, Javier Lim, Leong Chuan Kwek
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-mdjt4
 
Subject: Chemistry
,
Working Paper
, Title:

Host-Guest Charge Transfer Mediated Disequilibration of Stilbenes Inside a Water Soluble Nanocage

, Authors: Jyotishman Dasgupta, Shashi Shashi, Shovan Das, Ayan Datta
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-j475t
 
Subject: Chemistry
,
Working Paper
, Title:

Machine-Learning-Guided High-Throughput Design of HEA Nanoparticles for Enhanced ORR Catalysis

, Authors: Qingyang Ye, Yiran Cheng, Liang Cao
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2024-m3s9j-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Operando Micro- and Nano-CT Reveal Silicon–Electrolyte Interface Dynamics and Anisotropic Contact Loss in All-Solid-State Batteries

, Authors: Mao Matsumoto, Yuya Sakka, Chengchao Zhong, Keiji Shimoda, Kei-ichi Okazaki, Hisao Yamashige, Takashi Ozeki, Toshiaki Matsui, Akihisa Takeuchi, Masayuki Uesugi, Kentaro Uesugi, Yuki Orikasa
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-8052h
 
Subject: Chemistry
,
Working Paper
, Title:

Modelling double proton tunneling along low-barrier hydrogen bonds through time-dependent Fourier grid Hamiltonian method

, Authors: Luca Nanni
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-vcg3w
 
Subject: Chemistry
,
Working Paper
, Title:

The More the Better: Al_1-x(Mg,Hf)_xN Wurtzite Ferroelectrics Through Co-Alloying

, Authors: Victoria M. Bradford, Thi Nguyen, Geoff L. Brennecka, Cheng-Wei Lee, Prashun Gorai
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-mz7kx
 
Subject: Chemistry
,
Working Paper
, Title:

Efficient learning of molecular properties using Graph Neural Networks enhanced with chemistry knowledge

, Authors: Tetiana Lutchyn, Marie Mardal, Benjamin Ricaud
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-72342
 
Subject: Chemistry
,
Working Paper
, Title:

Boronic-Acid Photocaging for Visible Light-Controlled Applications in Synthesis

, Authors: Manuel Valentin, Henry Dube
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-64mxh
 
Subject: Chemistry
,
Working Paper
, Title:

Glycosylation Drives Modulation of Triterpenoid Saponin Solubility, Micelle Formation, and Stability

, Authors: Chen Wang, Jacob Judas Kain Kirkensgaard, Jens Risbo, Malbor Dervishi, Gor Nahapetyan, Tue Hassenkam, Marco Rami, Søren Bak, Hans Christian Bruun Hansen
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-28qzd
 
Subject: Chemistry
,
Working Paper
, Title:

Double-Bond Character of Phosphates in Solid and Liquid Phases Probed by Oxygen K-edge X-ray Absorption Spectroscopy

, Authors: Masanari Nagasaka, Fumitoshi Kumaki, Jun-ichi Adachi
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-69c87
 
Subject: Chemistry
,
Working Paper
, Title:

Thermal Imaging Using Sulfur Polymer Optics

, Authors: Samuel Tonkin, Harshal Patel, Jasmine Pople, Le Nhan Pham, Daniel Lewis, Batool Aljubran, Jason Gascooke, Christopher Gibson, Tilak Hewagama, Donald Jennings, Frank Ferguson, Martin Johnston, Witold Bloch, Alex Bissember, Zhongfan Jia, Michelle Coote, Justin Chalker
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-wd224-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Five-in-One NIR-II Phototheranostic Nanomedicine for Glioblastoma Multiforme: Unlock Bio-Barriers and Photothermal-Ferroptotic Amplification

, Authors: Haozhe Tan, Han Yang, Fulong Ma, Ziwei Deng, Rongyuan Zhang, Ruihua Dong, Jinhui Jiang, Yilin Zhu, Shuyu Xue, Siyuan Wang, Liping Zhang, Bo Wu, Zhiming Wang, Ryan T. K. Kwok, Ben Zhong Tang, Zheng Zhao
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-4jqjx
 
Subject: Chemistry
,
Working Paper
, Title:

Learning in Higher Dimensions: A Strategy for Alloy Electrocatalyst Discovery

, Authors: Vladislav Mints, Jack Kirk Pedersen, Gustav Karl Henrik Wiberg, Jens Edelvang-Pejrup, Divyansh Gautam, Kirsten Marie Ørnsbjerg Jensen, Jan Rossmeisl, Matthias Arenz
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2022-78s83-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Novel ultrahard monoclinic carbon allotropes from crystal structure engineering and first principles

, Authors: Samir F. Matar, Vladimir L. Solozhenko
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-2wgw1
 
Subject: Chemistry
,
Review
, Title:

Toward a Multi-Target Approach for Mitigating Cannabis-Induced Physiological Disruptions: A Theoretical Framework and Evidence Synthesis

, Authors: Faruk Alpay
Version undefined posted 08 July 2025
Posted
Jul 08, 2025
10.26434/chemrxiv-2025-lrbpz
 
Subject: Chemistry
,
Working Paper
, Title:

Analysis and Proposal of Chemical Hyperstructures and Superhyperstructures: Extending Chemical Topology, Molecular Knots, Molecular Geometry, and Circuit Topology

, Authors: Takaaki Fujita
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-bs22w
 
Subject: Chemistry
,
Working Paper
, Title:

Difluoro carbenes: from genuine gold complexes to unprecedented metallacyclic reactivity

, Authors: Didier Bourissou, David Vesseur, Shuo Li, Nina Albouy, Pierre Lavedan, Sonia Mallet-Ladeira, Karinne Miqueu
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-bzrg9
 
Subject: Chemistry
,
Working Paper
, Title:

Interferent Free Electrochemical Detection of Nitrate in Water Using Copper–Cobalt based Sensor

, Authors: Daisy Das, Han Shao, Alan O'Riordan
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-qv2wk
 
Subject: Chemistry
,
Working Paper
, Title:

Intermolecular Interactions Override Chemical Intuition in Tuning Stacking and Electronic Properties of Functionalized 2D COFs

, Authors: Yuanhui Pan, Saswata Dasgupta, Raja Ghosh, Francesco Paesani
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-mf34k
 
Subject: Chemistry
,
Working Paper
, Title:

A Cyclometalated Cobalt(III) Triazolylidene Photosensitiser Complex Exhibiting Enhanced Light-Harvesting and Low Temperature 3MC State Luminescence

, Authors: Mary White, Zehan Yao, Paul Scattergood, Daniel Ross, Isabelle Dixon, Arkady Yartsev, Petter Persson, Paul Elliott
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-8v9r2
 
Subject: Chemistry
,
Working Paper
, Title:

Lipid Mapping of Cell Mitosis by Non-covalent Migratory Fluorescence Labelling

, Authors: Anais Bourgès, Massimiliano Garre, Donal O'Shea
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-9khqw
 
Subject: Chemistry
,
Working Paper
, Title:

Revitalizing Poly(urea)s via Disulfide Reconfiguration

, Authors: Zezhou Zong, Da-Hui Qu, He Tian, Qi Zhang
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-p26lx
 
Subject: Chemistry
,
Working Paper
, Title:

Tuning electrolyte composition to modulate catalytic performance in molecularly catalyzed electrochemical nitrate reduction

, Authors: Matthew Liu, Dean Miller, Uran Iwata, William Tarpeh
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-2q8vj-v3
 
Subject: Chemistry
,
Working Paper
, Title:

FastCat - Autonomous Discovery of Multielement LDH Alloy Catalysts for Alkaline OER

, Authors: Nis Fisker-Bødker, Enzo Raffaele Moretti, Jin Hyun Chang, Tejs Vegge
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-w8bkg
 
Subject: Chemistry
,
Working Paper
, Title:

Mechanochemical Route to Upper Rim Tetrafunctionalised Prochiral and Inherently Chiral Calix[4]arenes

, Authors: Sean P Bew, richard stephenson, Deeptee Horil-Roy, William Gardiner, Luis Lozano
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-nzqg3
 
Subject: Philosophy
,
Working Paper
, Title:

MICROPHYSICAL ENTITIES AND "TABLES, CHAIRS, BEER MUGS" : The Challenge of Defining Reality, in Physics and Philosophy

, Authors: Pier Sandro Scano
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.33774/coe-2025-wqkh6
 
Subject: Chemistry
,
Working Paper
, Title:

Hydrophobic Diffusion Media via Electrografted Organosilicons Enables Competitive Performance in Polymer Electrolyte Fuel Cells

, Authors: Irene Sinisgalli, Adrian Mularczyk, Antoni Forner-Cuenca
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-lkdjn
 
Subject: Chemistry
,
Working Paper
, Title:

Back to the Future of Lead Optimization: Benchmarking Compound Prioritization Strategies

, Authors: Pablo Mas, Bruno Filoche-Rommé, Marc Bianciotto, Rodolphe Vuilleumier
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-5kc10
 
Subject: Chemistry
,
Working Paper
, Title:

Fast, oxygen-tolerant RAFT polymerization of hydrogels

, Authors: Adrian Lorenzana, Shelly Peyton, John Klier
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-s5rwk
 
Subject: Chemistry
,
Working Paper
, Title:

Tailoring a Ta-rich ZnTa2O6 surface for photocatalytic conversion of CO2 beyond 1 mmol h–1 CO production

, Authors: Kio Kawata, Shoji Iguchi, Shimpei Naniwa, Masamu Nishimoto, Kentaro Teramura
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-8x01k
 
Subject: Chemistry
,
Working Paper
, Title:

Thermodynamics of transition metal electrodeposition in concentrated aqueous electrolytes

, Authors: Jing Liu, Thomas Webb, Juliana Castillo, Tao Gao
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-78gps
 
Subject: Chemistry
,
Working Paper
, Title:

MARCUS: Molecular Annotation and Recognition for Curating Unravelled Structures

, Authors: Kohulan Rajan, Viktor Weißenborn, Laurin Lederer, Achim Zielesny, Christoph Steinbeck
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-9p1q1
 
Subject: Chemistry
,
Working Paper
, Title:

Statistics and Ontology of Published Small Molecule Ring Systems

, Authors: Lutz Weber
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-z38qf
 
Subject: Chemistry
,
Working Paper
, Title:

Photoredox Catalysis with Spin Magnetic Field Effects: A Scheme for Chiral Resolution

, Authors: Yong Rui Poh, Arghadip Koner, Michael Reitz, Joel Yuen-Zhou
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-pzqh8
 
Subject: Chemistry
,
Working Paper
, Title:

Simultaneous In Situ Detection of Ferroptosis-Related Multiple Molecules in Tissue Slices Using TLC Tracing and Raman Microscopy

, Authors: Tatsuya Nishihara, Rika Tsukame, Kazuki Bando, Yumika Sugawara, Kazuhito Tanabe
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-6s2mx
 
Subject: Chemistry
,
Working Paper
, Title:

Room temperature NO2 chemiresistive sensing with porous WS2 films

, Authors: Simone Hersberger, Michael Pereira Martins, Selina Fassbind, Andreas T. Güntner
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-l6kt4
 
Subject: Chemistry
,
Working Paper
, Title:

General Amidination of Alkenes via Rh-Mediated C–H Activation of Pyridinyl Formimidamide

, Authors: Gaolei Song, Qingbo Zhang, Xiawei xu, Yurou Yang, Fa-Jun Nan
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-0201w
 
Subject: Chemistry
,
Working Paper
, Title:

Empirical Benchmarking of PID, MPC, and Neural Network Controllers Using Industrial Process Simulation Data

, Authors: MOHD REDZUAN MOHD SOFIAN
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-s52dj
 
Subject: Chemistry
,
Working Paper
, Title:

Catalyst-Free Synthesis of Benzothiadiazine Derivatives Under Visible Light.

, Authors: Yurong Yuan, Philippe Belmont, Mathieu Berthelot, Etienne Brachet
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-jrwqt
 
Subject: Chemistry
,
Review
, Title:

Bioinspired light-driven organic rotary molecular systems.

, Authors: Sara P Morcillo, Lidia Hörtiguela
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-0n44r
 
Subject: Chemistry
,
Working Paper
, Title:

Watching Polarons Dance: Coherent Carrier-Phonon Coupling in Hematite Revealed by Transient Absorption Spectroscopy

, Authors: Cooper R. Johnston, Raiden Speelman, Ashley Arcidiacono, Camille M. Bridgewater, Lili Rassouli, Xuyan Ma, Isabel Vargas-Hurlston, Jacob Kupferberg, Lauren E. Martin, Alex B. F. Martinson, Michel Dupuis, Franz M. Geiger, Sarah B. King
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-lgzgr
 
Subject: Chemistry
,
Working Paper
, Title:

Direct Skeletal Modification of N-fused heterocycles via Transmutation

, Authors: Avijit Karan, Sukanya Neogi, Alakananda Hajra
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-5t7kk
 
Subject: Chemistry
,
Working Paper
, Title:

High-Pressure Polymorphs of n-Butanol Governed by Hydrogen Bonding

, Authors: Joanna Grelska, Roman Gajda, Mihails Arhangelskis, Krzysztof Woźniak, Karolina Jurkiewicz, Wojciech Andrzej Sławiński
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-18db3
 
Subject: Chemistry
,
Working Paper
, Title:

Bisphosphine Ligand Conformer Selection to Enhance Descriptor Database Representation: Improving Statistical Modelling Outcomes

, Authors: Jamie A. Cadge, Sierra D. Hart, Richard C. Walroth, Kyle A. Mack, Matthew S. Sigman
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-6dthd
 
Subject: Chemistry
,
Working Paper
, Title:

Spin State Modulation in M–N–C Single-Atom Catalysts for Oxygen Electrocatalysis

, Authors: Hyeonjung Jung, Roman Fanta, Md Delowar Hossain, Michal Bajdich
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-rmvzl
 
Subject: Chemistry
,
Working Paper
, Title:

Optically benign photocatalysts based on TiO2 films for selective vanillin synthesis

, Authors: Daisuke Ino, Yasuhiro Hashimoto
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-jfthl
 
Subject: Chemistry
,
Working Paper
, Title:

Oxidative Generation of Isobenzofurans for Intermolecular Cycloadditions

, Authors: Emi Nakatsugawa, Keigetsu Higashiyama, Hiroyuki Yamakoshi, Eisaku Ohashi, Seiichi Nakamura
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-gd8mx
 
Subject: Chemistry
,
Working Paper
, Title:

Selective Reduction of α,β-Unsaturated Carbonyls with Ketoreductase

, Authors: Xinxin Liu, Dan Wu, Hanxiao Xu, Zhengqing Kong, Yaxuan Fang, Wencai Fan, Lin Chen, Jin Zhu
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-qnkxh
 
Subject: Chemistry
,
Working Paper
, Title:

Combinatorial Design of Benzodithiophene-Benzothiadiazole Building Blocks for Ultralarge Pore Optoelectronically Tunable Covalent Organic Frameworks

, Authors: Stephan Reuter, Tianhao Xue, Andreas Weis, Laura Spies, Sebastian Häringer, Andreas Jakowetz, Markus Döblinger, Dana Medina, Thomas Bein
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-fll7v
 
Subject: Chemistry
,
Working Paper
, Title:

The role of hydrogen-deficient species during alkylamine hydrotreating on platinum catalysts

, Authors: Joakim Kattelus, Emma Verkama, Jorge Velasco, Reetta Karinen, Kari Laasonen, Riikka Puurunen
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-74flg
 
Subject: Chemistry
,
Working Paper
, Title:

Binding pose depth modulates photoswitchable ligands’ efficacy at the 5-HT2A receptor

, Authors: Verena Weber, Giacomo Salvadori, Federico Natale, Hubert Gerwe, Michael Decker, Paolo Carloni, Giulia Rossetti
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-50v0r
 
Subject: Chemistry
,
Working Paper
, Title:

Sn Galvanic Exchange Enables Creation of Trimetallic Mixed-Phase Plasmonic Nanoparticles

, Authors: Sarah Dawes, Anthony Branco, Porvajja Nagarajan, Sangmin Jeong, Oluwatosin Badru, Ji Hyeon Cha, Connor Sullivan, Michael Ross
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-bcw4w
 
Subject: Chemistry
,
Working Paper
, Title:

BPTF Target Engagement by Acetylated H2A.Z Photoaffinity Probes

, Authors: Kerstin Peterson, Noelle Olson, Dani Dahlseid, Jacklyn Artymiuk, Luke Erber, Francisca de Luna Vitorino, Joseph Landry, Natalia Tretyakova, Benjamin Garcia, william pomerantz
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-7q3cm
 
Subject: 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 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-2z3pd-v2
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Mukunda Mandal, Matthew R. Hermes, Fabian Berger, Joachim Sauer, Laura Gagliardi
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-4r3vx-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Thianthrenium Salt Mediated Homologative 1,3-Dielectrophilic Activation Strategy for Alkene Difunctionalization

, Authors: Subhasis Paul, Adam Richardson, Louis Buck, Giovanni Centonze, Roberta Coccia, Francesca Sardelli, Mattia Silvi
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-xvts1
 
Subject: Chemistry
,
Working Paper
, Title:

Learning Accurate and Transferable Force Fields for Physical Property Predictions of Organic Liquids

, Authors: Zhirui Xiang, Tianhang Zhou, Yuqi Wei, Chen Shen, Zhenghao Wu
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-d5zjm-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Localized Magnetic Field Gradients Accelerate Ion Enrichment and Spontaneous Formation of Electrochemical Potentials for Critical Metal Separation

, Authors: Giovanna Ricchiuti, Zachary Fox, Bruce Palmer, Mohammadhasan Dinpajooh, Ivani Jayalath, Shuai Zhang, Evan Mondarte, Yang Huang, Grant E. Johnson, Alan G. Joly, Jaehun Chun, Kevin Crampton, Venkateshkumar Prabhakaran
Version undefined posted 09 July 2025
Posted
Jul 09, 2025
10.26434/chemrxiv-2025-zjlsx
 
Subject: Chemistry
,
Working Paper
, Title:

Improved Hydrogen Evolution Activity Descriptors from First-principles Electrochemical Kinetics

, Authors: Dipam Manish Patel, Simiam Ghan, Andreas Lynge Vishart, Georg Kastlunger
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-p65sw
 
Subject: Chemistry
,
Working Paper
, Title:

Electrosynthesis of Agrochemicals via Alternating Current-Driven Selective Continuous Dehalogenation

, Authors: Diptangshu Datta Mal, Nikita Redkar, Kaida Liu, Hyoju Park, Matthew D. Graaf, Yue Qi, Matthew Neurock, Long Luo
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-cwpvz
 
Subject: Chemistry
,
Review
, Title:

Electric Fields on Hydrophobic Water Interface: Spectroscopic Evidence, Physical Origin, and Implications on Reactivity

, Authors: Kwing Yeung Chan, Chenjie Zhuang, Vinh Gia Vuong, Naixin Qian, Xin Gao, Wei Min
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-c0q8c
 
Subject: Chemistry
,
Working Paper
, Title:

Rapid Intermolecular C-H Activation of Aromatic Substrates at a Cationic, Electrophilic Molybdenum (VI) Nitrido Complex: Mechanistic Nuance in C-H Amination

, Authors: C. Christopher Almquist, Thayalan Rajeshkumar, Wen Zhou, Laurent Maron, Warren Piers
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-2c654
 
Subject: Chemistry
,
Working Paper
, Title:

Conformational Adaptability Enabled Higher-Order Self-Sorting Processes in Coordination Cages

, Authors: Minaz Parbin, Vellaiyadevan Sivalingam, Ramkumar Venkatachalam, Dillip Kumar Chand
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-89kv1
 
Subject: Chemistry
,
Working Paper
, Title:

Seven-Coordinate Lanthanide Bis-Halide Bis-Tetrathiometallate Complexes: A Compelling Platform for Luminescent and Magnetic Properties

, Authors: Marie Perrin, Salauat R. Kiraev, Julia Specht, Liam Grunwald, Fabrice Pointillart, Olivier Cador, Boris Le Guennic, Olivier Maury, Victor Mougel
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-zw733
 
Subject: Chemistry
,
Working Paper
, Title:

Click chemistry approach to develop dual RGD integrin and gelatinase peptidomimetic inhibitors

, Authors: Azzurra De Stefano, Elena Lenci, Andrea Trabocchi
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-kxxfv
 
Subject: Chemistry
,
Working Paper
, Title:

A sustainable ultramicroporous MOF for hydrogen storage

, Authors: Timothy Steenhaut, Guillaume Esser, Nicolas Malherbe, Loïc Rochez-Ladeuze, Christos Tampaxis, Lauraleen Barremaecker, Georgia Charalambopoulou, Theodore Steriotis, Sophie Hermans, Yaroslav Filinchuk
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-bd252
 
Subject: Chemistry
,
Working Paper
, Title:

Ultrabroadband 1D and 2D NMR Spectroscopy

, Authors: Yannik T. Woordes, Kyryl Kobzar, Sebastian Ehni, Benjamin Görling, Franz Schilling, Zbigniew L. Pianowski, Peter W. Roesky, Stefan Bräse, Jörg Eppinger, Steffen J. Glaser, Burkhard Luy
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-b2zhn
 
Subject: Chemistry
,
Working Paper
, Title:

LifeLong Learning for Large Language Models in Predicting Chemical Reaction Yields

, Authors: Ganesh Sivaraman, Nicholas Jackson, Krishnan Raghavan
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-xtvpc
 
Subject: Chemistry
,
Working Paper
, Title:

Element-Specific Local Chemical Order of High-Entropy Nanoalloys

, Authors: David Morris, Boyang Li, Yonggang Yao, Zhennan Huang, Reza Shahbazian-Yassar, Guofeng Wang, Liangbing Hu, Peng Zhang
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-gcqt1
 
Subject: Chemistry
,
Working Paper
, Title:

Fluorogenic rhodamine B derivatives that become brighter at neutral pH

, Authors: Hidetoshi Kajino, Justin Kwon, Evan Miller
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-s4zxt
 
Subject: Chemistry
,
Working Paper
, Title:

Reliable pKa Prediction through Efficient Incorporation of Anharmonicity within the Nuclear-Electronic Orbital Framework

, Authors: Jang Mok Yoo, Mathew Chow, Eno Paenurk, Sharon Hammes-Schiffer
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-k13h0
 
Subject: Chemistry
,
Working Paper
, Title:

NHC/Phosphite Nickel (II) Precatalysts for the C-N Cross-Coupling of Aryl Chlorides under Mild Conditions

, Authors: Nutan Darandale, Morgan John, Stephen Moggach, Dinesh Sawant, George Koutsantonis, Reto Dorta, Scott Stewart
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-q436r
 
Subject: Chemistry
,
Working Paper
, Title:

Plasmon-Induced Degradation of Short-Chain PFAS by Noble Metal Nanoclusters

, Authors: Samir Kumar Nayak, Khushboo Bhardwaj, Pramod Kumar Verma, Sharma S. R. K. C. Yamijala
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-hkhj2
 
Subject: Chemistry
,
Working Paper
, Title:

Microfluidic Flow-Focusing for Size-Controlled Formation of Cubosomes

, Authors: Celso Ferreira, Margarida Barros, Marco Fornasier, Alexandre Chicharo, Claudia Botelho, M. Elisabete Real Oliveira, Ulf Olsson, Bruno Silva
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-qpsrz-v2
 
Subject: Chemistry
,
Working Paper
, Title:

The development of meso-methyl-BODIPY conjugates with Boc-seco-CBI and Cabozantinib: the practical challenges of red-light activated prodrugs for anticancer PDT

, Authors: Natalia S. Kuzmina, Galina P. Gribova, Elizaveta M. Pnachina, Lubov V. Krylova, Ekaterina A. Fedotova, Irina V. Balalaeva, Alexey Yu. Fedorov, Vasilii F. Otvagin
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-tdknf
 
Subject: Chemistry
,
Working Paper
, Title:

A new class of ligand derived from the reactions of bis(dialkylphosphino)amines and 9-diazofluorene: preparation, structure and reactivity

, Authors: Matthew Laprade, Katherine Robertson, Jason Clyburne, Christopher Kozak
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2024-0z9l6-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Fractionation of Lignin with Aqueous Organic Solvents: A Step Closer to Sustainable Wood Biorefinery

, Authors: Henry Vider, Nikolai Treiberg, Kait Kaarel Puss, Mart Loog, Siim Salmar
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-pn17c-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Synthesis, Properties, and Chemoselective Reactions of an AlH–BH Functional Group

, Authors: Wenbang Yang, Andrew White, Mark Crimmin
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-cz704
 
Subject: Chemistry
,
Working Paper
, Title:

A Flexible and Affordable Self-Driving Laboratory for Automated Reaction Optimization

, Authors: Simone Pilon, Elia Savino, Oliver Bayley, Michael Vanzella, Miguel Claros, Petros Siasiaridis, Junsong Liu, Florian Lukas, Matteo Damian, Vasilis Tseliou, Niccolo Intini, Aidan Slattery, Jesus Orduna, Tim den Hartog, Ron Peters, Andrea Gargano, Francesco Mutti, Timothy Noel
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-73xqf
 
Subject: Chemistry
,
Working Paper
, Title:

Enhancing Predictive Modeling with Molecular Fingerprint Fusion Strategies

, Authors: Viktoriia Turkina, Melanie R.W. Messih, Etienne Kant, Jelle T. Gringhuis, Annemieke Petrignani, Garry Corthals, Jake W. O'Brien, Saer Samanipour
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-b3lfq
 
Subject: Chemistry
,
Working Paper
, Title:

First-principles modeling reveals energy flow in Photosystem II under low and high-light conditions

, Authors: Elena Betti, Lorenzo Cupellini, Benedetta Mennucci
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-blzwd
 
Subject: Chemistry
,
Working Paper
, Title:

An Automated Evaluation Agent for Q&A Pairs and Reticular Synthesis Conditions

, Authors: Nakul Rampal, Dongrong Joe Fu, Chengbin Zhao, Hanan S. Murayshid, Albatool A. Abaalkhail, Nahla E. Alhazmi, Majed O. Alawad, Christian Borgs, Jennifer T. Chayes, Omar M. Yaghi
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-rw85t
 
Subject: Chemistry
,
Working Paper
, Title:

Soft Modes and Localized Excitations in Metal Halide Perovskites: Insights from Heat Capacity

, Authors: Ana Arauzo, Pelayo Marin-Villa, Kacper Druzbicki, María Concepción Sánchez, Félix Fernández-Alonso
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-l8hdm
 
Subject: Chemistry
,
Working Paper
, Title:

Effective model describing long-range interactions on metal surfaces

, Authors: Tomasz Bednarek, James Pogrebetsky, Michał Tomza, Alexandra Siklitskaya, Adam Kubas
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-m2d3s
 
Subject: Chemistry
,
Working Paper
, Title:

Computational Screening of Citrus limon Phytocompounds as Potential Influenza PB2 Inhibitors

, Authors: Najima Ahmed, Dikshita Dowerah, Ambalika Phonglo, Srutishree Sarma, Nand Kishor Gour, Suvendra Kumar Ray, Ramesh Ch. Deka
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-b965m
 
Subject: Chemistry
,
Working Paper
, Title:

High-throughput virtual screening of protein-catalyzed capture agents for novel hydrogel-nanoparticle fentanyl sensors

, Authors: Armin Shayesteh Zadeh, Alexander J Winton, Joseph M Palomba, Andrew L Ferguson
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-psxft
 
Subject: Chemistry
,
Working Paper
, Title:

High-Throughput, Automated Molecular Replacement for Small Molecule MicroED Data

, Authors: Adam Thibodeaux, Lael Cardinal, Guanhong Bu, Emma Rova Danelius
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-0bw07
 
Subject: Chemistry
,
Working Paper
, Title:

1D Iodine Chains: The Innocent Complexity of a Thread of Iodine Beads

, Authors: Matteo Sulli, Antonio Bianchi, Carla Bazzicalupi, Matteo Savastano
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-fxl3p
 
Subject: Chemistry
,
Working Paper
, Title:

Observing Transient Breathing States of MIL-53 Homologues using in situ Single Crystal 3D Electron Diffraction

, Authors: Matthew Liddle, Celine Beck, Russell Main, Dominic Bara, Claire Wilson, Donald MacLaren, David Boldrin, Ross Forgan
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-tzdml
 
Subject: Chemistry
,
Working Paper
, Title:

Reactive Oxygen Species Sensitive Thioether-Bearing Poly(2-oxazoline)s: Direct and Controlled Polymerization using Initiator Salt

, Authors: Saba Nemati Mahand, Anna-Lena Ziegler, Parsa Amin, Robert Luxenhofer
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-x9vvw
 
Subject: Chemistry
,
Working Paper
, Title:

Heating of CeO₂ surfaces under microwave irradiation using non-equilibrium molecular dynamics

, Authors: Sahar Koritisani, Gunjana Yadav, Abhishek Khetan
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-g848d-v3
 
Subject: Chemistry
,
Working Paper
, Title:

Expanding the Synthetic Scope of Rawal’s Diene: Rapid Access to Pyran and Pyrazole Derivatives

, Authors: Oleksii Shamrai, Eugeniy Ostapchuk, Dmytro Leha, Evgenij Zarudnitskii, Dmytro Volochnyuk, Serhiy Ryabukhin
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-nqtpf
 
Subject: Chemistry
,
Working Paper
, Title:

Explainable Recommendation Engines to Predict Complex Intermetallics: Synthesis and Characterization of Gd10RuCd3, a Neutron Absorption Material

, Authors: Brook Xhabrahimi, Emil I. Jaffal, Danila Shiryaev, Nikhil K. Barua, Madison Donohoe, Natalia Pozdnyakova, Mariam Ismail, Balaranjan Selvaratnam, Ehsan Niknam, Holger Kleinke, Anton O. Oliynyk
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-8537p
 
Subject: Chemistry
,
Working Paper
, Title:

Bridging the Gap in Carbon Free Iron Making – How Hydrogen Affects the Reduction of Iron Ore between 900 and 1590 °C

, Authors: Ram Krushna Mohanta, Dallin Fisher, Yuri Korobeinikov, Qijun Hong, Christopher Muhich, Sridhar Seetharaman, Noemi Leick
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-3q1j3
 
Subject: Chemistry
,
Working Paper
, Title:

Contribution of kinetics and thermodynamics to the metal-mediated assembly of a flexible tripeptide into giant discrete structures

, Authors: Ryosuke Miyake, Shoko Tanaka, Yui Sato, Kento Yonezawa, Masayuki Morimoto, Kaori Ueno-Noto, Dapeng Zhang, Naoki Kishimoto, Hiroka Hatano, Hitoshi Asakawa, Nobutaka Shimizu
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-mpqzh
 
Subject: Chemistry
,
Working Paper
, Title:

Sustainable ammonia electrosynthesis coupled with glucose oxidation via an adaptive tri-component catalyst

, Authors: Christean Nickel, David Leander Troglauer, Chia-Yu Chang, Tiansheng Bai, Tobias Rios-Studer, Ingo Lieberwirth, Leon Prädel, Kevin Sowa, Boris Mashtakov, Bahareh Feizi Mohazzab, Lijie Ci, Deping Li, Xiaohang Lin, Bing Joe Hwang, Rongji Liu, Dandan Gao
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-z2wpp
 
Subject: Chemistry
,
Working Paper
, Title:

How Does Thermophoresis Deepen the Trapping Potential of Optical Tweezers? — A Quantitative Analysis Using Brownian Dynamics Simulations

, Authors: Koki Ide, Tetsuro Tsuji, Takayuki Suzuki, Syoji Ito, Kenji Setoura
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-7799s
 
Subject: Chemistry
,
Working Paper
, Title:

Reversible sequence-dependent DNA coacervation with an azobenzene intercalator

, Authors: Yunzhe Li, Mathieu Morel, Damien Baigl, Sergii Rudiuk
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-c7nwm
 
Subject: Chemistry
,
Working Paper
, Title:

Reply to “Reply to the Comment on “Influence of Solvents and Halogenation on ESIPT of Benzimidazole Derivatives for Designing Turn-on Fluorescence Probes””

, Authors: Daniela Nedeltcheva-Antonova, Liudmil Antonov
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-mptl4
 
Subject: Chemistry
,
Working Paper
, Title:

Automated Generation of Mechanistic Models for Chemical Process Digital Twins using Reinforcement Learning - Part I: Conceptual Framework and Equation Generation

, Authors: Mathis Heyer, Jiyizhe Zhang, Naoto Sugisawa, Jan-Frederic Laub, Alexei Lapkin
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-r70bs-v3
 
Subject: Chemistry
,
Working Paper
, Title:

A dynamic nanoparticle-on-film biosensor for sub-picomolar continuous monitoring in complex matrices with single-molecule resolution

, Authors: Lívio Oliveira de Miranda, Mathias Dolci, Khulan Sergelen, Claudia Scarpellini, Annelies Dillen, Abtin Saateh, Junhong Yan, Jeroen Lammertyn, Hatice Altug, Peter Zijlstra
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-mdd7v-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Similarity HyperGraph and Similarity SuperHyperGraph in Medical Science

, Authors: Takaaki Fujita
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-trd2m
 
Subject: Chemistry
,
Working Paper
, Title:

Spectroelectrochemical studies of TDMQ20: A potential drug against Alzheimer’s disease - Part 2 - Cu-complexes

, Authors: Martin Perez-Estebanez, Fabiola Olmo-Alonso, Natalia Baran, Martin Jönsson-Niedziółka, Magdalena Wiloch
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-37m5s
 
Subject: Economics
,
Working Paper
, Title:

Exploring Digital Financial Inclusion for Sanctioned Populations: A Compliance-Aware Framework Based on DevPay Türkiye

, Authors: Farnam Rami
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.33774/coe-2025-q1j8q
 
Subject: Economics
,
Working Paper
, Title:

Helmet Safety Issues and Consumer Psychology in Nepal’s Motorcycle Market: A Trade Sector Perspective

, Authors: Milan Kumar Poudyal
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.33774/coe-2025-b4495
 
Subject: Physics and Astronomy
,
Working Paper
, Title:

A Critical Review of the Theory of Entropicity (ToE) on Original Contributions, Conceptual Innovations, and Pathways towards Enhanced Mathematical Rigor: An Addendum to the Discovery of New Laws of Conservation and Uncertainty

, Authors: John Onimisi Obidi
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.33774/coe-2025-hmk6n
 
Subject: Mathematics
,
Working Paper
, Title:

A Deep Investigation of the Residue Theorem via Exponential and Laurent Series Structures

, Authors: WEN-XIANG CHEN
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.33774/coe-2025-f7t35
 
Subject: Physics and Astronomy
,
Working Paper
, Title:

The Overview of the Three-order Self-similar Cosmological Model

, Authors: Zheng-Guang Wang
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.33774/coe-2025-7tb88
 
Subject: Mathematics
,
Working Paper
, Title:

Fermat’s by Compass and Straightedge

, Authors: Taha Muhammad
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.33774/coe-2025-w3m3l
 
Subject: Chemistry
,
Working Paper
, Title:

Overcoming Flavin-Driven Inactivation of Alcohol Dehydrogenases Through Enzyme Immobilization

, Authors: Sergio Fernando Castillo Pacheco, Katarzyna Świderek, María Jesús Moran, Ainhoa Oliden Sanchéz, Vicent Moliner, Luca Salassa, Fernando López-Gallego
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-hws7g
 
Subject: Chemistry
,
Working Paper
, Title:

CytroCell@Nafion: Enhanced Proton Exchange Membranes

, Authors: Daria Talarico, Enrica Fontananova, Teresa Sibilllano, Rosaria Ciriminna, Stefania Palermo, Francesco Galiano, Gianluca Di Profio, Alberto Figoli, Giovanna Li Petri, Giuseppe Angellotti, Francesco Meneguzzo, Cinzia Giannini, Mario Pagliaro
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.26434/chemrxiv-2025-mjkth
 
Subject: Mathematics
,
Working Paper
, Title:

Fermat's General Case

, Authors: Taha Muhammad
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.33774/coe-2025-wk24p-v2
 
Subject: Physics and Astronomy
,
Working Paper
, Title:

Time as a Projection Rate: A 4D Quantum Framework for Temporal Emergence

, Authors: mazen zaino
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.33774/coe-2025-brblf
 
Subject: Physics and Astronomy
,
Working Paper
, Title:

The Calculation of the Solar Year: A Scientific Approach to the Calculation of Sosigenes

, Authors: Sotiris Sofias
Version undefined posted 10 July 2025
Posted
Jul 10, 2025
10.33774/coe-2025-v6m84
 
Subject: Politics and International Relations
,
Working Paper
, Title:

IDP Return and Social Cohesion: Evidence from Camp Closures in Iraq

, Authors: Benjamin Krick
Version undefined posted 11 July 2025
Posted
Jul 11, 2025
10.33774/apsa-2025-lwnpc
 
Subject: Chemistry
,
Working Paper
, Title:

Real-time imaging of long-acting injectable formulations by spatially resolved NMR

, Authors: Todor Trey Koev, Valeria Tamburrini, Savanna Laubscher, Thilojika Arulsikamani, Yaroslav Khimyak, Sheng Qi, Matthew Wallace
Version undefined posted 11 July 2025
Posted
Jul 11, 2025
10.26434/chemrxiv-2025-6zltp
 
Subject: Chemistry
,
Working Paper
, Title:

Directed Evolution of Threonine Aldolases as Radical C–C Bond Forming Enzymes for Photobiocatalytic Synthesis of β-Branched-α-Tetrasubstituted Non-Canonical Amino Acids

, Authors: Tian-Ci Wang, Xiangyu Zhang, Zheng Zhang, Guodong Rao, Zhiyu Bo, Pei-Pei Xie, Jiedong Li, Qiang Yang, Xiaoyong Li, R. David Britt, Jiang Wang, Peng Liu, Yang Yang
Version undefined posted 12 July 2025
Posted
Jul 12, 2025
10.26434/chemrxiv-2025-gcljn
 
Subject: Chemistry
,
Working Paper
, Title:

Explainable artificial intelligence for predicting rare earth elements leaching from secondary resources

, Authors: Phong Vo, Quang Loc Nguyen, Nguyen Huy Lai, Thi Minh Hong Nguyen, Le Long Pham, Andrei Herdean, Nature Poddar, Unnikrishnan Kuzhiumparambil, Ai Nguyen, MAthieu Pernice, Peter Ralph
Version undefined posted 12 July 2025
Posted
Jul 12, 2025
10.26434/chemrxiv-2025-dz7k0
 
Subject: Chemistry
,
Working Paper
, Title:

Enzymatic flow electrolyser for the comproportionation of CO2 and organic waste to formate

, Authors: Beverly Qian Ling Low, Santiago Rodríguez-Jiménez, Andrea Rogolino, Samuel Cobb, Chen Han, Guilherme Martins, Inês Pereira, Erwin reisner
Version undefined posted 12 July 2025
Posted
Jul 12, 2025
10.26434/chemrxiv-2025-8hc25
 
Subject: Chemistry
,
Working Paper
, Title:

Identification and quantification of polyethylene terephthalate (PET) polyesters and microplastics by combining mild chemical depolymerization with dimethylaminopropylamine (DMAPA) and MALDI FTICR & LC ESI Orbitrap mass spectrometry analysis

, Authors: Bayan Almasri, Christian Rolando
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-88b1d
 
Subject: Chemistry
,
Working Paper
, Title:

Well-defined Rhodium and Iridium complexes containing chiral Cyclic(alkyl)(amino)carbenes for asymmetric hydrogenation

, Authors: Fanny MORVAN, Meng LIU, Thomas VIVES, Thierry ROISNEL, Nicolas VANTHUYNE, Rodolphe JAZZAR, Joanna WENCEL-DELORD, Marc MAUDUIT
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-ls2ps
 
Subject: Chemistry
,
Working Paper
, Title:

A universal solution‐phase strategy for bright lanthanide(III) emission: aggregation‐induced emission via electronic–vibrational decoupling

, Authors: Yifan Wang, Jinjin Wang, Siwei Zhang, Bing Bai, Natalie Y. Baona Tang, Guang Xu, Jianwei Sun, Ryan T. K. Kwok, Jacky W. Y. Lam, Zheng Zhao, Benzhong Tang
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-dkkhx
 
Subject: Chemistry
,
Working Paper
, Title:

Evaluation of the QCxMS2 method for the calculation of collision-induced-dissociation spectra via automated reaction network exploration

, Authors: Johannes Gorges, Marianne Engeser, Stefan Grimme
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-gcws2
 
Subject: Chemistry
,
Working Paper
, Title:

Structural Modeling of Bitter Taste Receptors Employing A Multi-Template Homology Approach for Ligand Development: The TAS2R14 Case Study Validated Against CryoEM Structures

, Authors: Muhammad Usman Mirza, Purshotam Sharma, Teagan Kukhta, John Trant
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-p321h
 
Subject: Chemistry
,
Working Paper
, Title:

A tracer diffusion study of diverse photo-ionic phenomena in strontium titanate

, Authors: David Schwenkel, Timon Kielgas, George Harrington, Roger De Souza
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-38vg8
 
Subject: Chemistry
,
Working Paper
, Title:

Modular caged chlorooximes for cell-selective bioorthogonal labeling

, Authors: Wei Huang, Yunlei Zhang, Kangqiao Wen, Scott Laughlin
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-26mqf
 
Subject: Chemistry
,
Working Paper
, Title:

Deciphering the Molecular Mechanisms of Startle Disease: the Role of the N46K Mutation in the Glycine Receptor

, Authors: Jacob Adam Clark, Guangpeng Xue, Carla Molteni
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-mr5rn
 
Subject: Chemistry
,
Working Paper
, Title:

Impact of MOF Coatings and Electrolyte Composition on the Microenvironment of Copper Electrodes for CO Reduction

, Authors: Manish Maurya, Hannah Fejzić, Xavier Krull, Huy Nguyen, Matthew Neurock, Joseph Hupp, Chibueze Amanchukwu, Rachel Getman
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-jrzms
 
Subject: Chemistry
,
Working Paper
, Title:

Unified Graph-based Interatomic Potential for Perovskite Structure Optimization

, Authors: Maitreyo Biswas, Rushik Desai, Gavin Bidna, Arun Mannodi-Kanakkithodi
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-g9sb9
 
Subject: Chemistry
,
Working Paper
, Title:

Investigating the effect of isoelectric points on the gas-phase stability of native-like proteins analyzed in positive- versus negative-ion mode by IMS-MS

, Authors: Alexis Edwards, Madeline Bannon, Michael Cordes, Elyssia Gallagher
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-vsfdx
 
Subject: Chemistry
,
Working Paper
, Title:

Two-Phase Morphology and Drastic Viscosity Changes in Biomass Burning Organic Aerosol After Hydroxyl Radical Aging

, Authors: Nealan G. A. Gerrebos, Lyle P. F. Browning, Sepehr Nikkho, Evan Chartrand, Julia Zaks, Changda Wu, Allan K. Bertram
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-jfwp7
 
Subject: Chemistry
,
Working Paper
, Title:

Predicting Micropollutant Removal in Wastewater Treatment based on Molecular Structure – Benchmark Data and Models

, Authors: Jose Andres Cordero Solano, Jasmin Hafner, Michael S. McLachlan, Heinz Singer, Kathrin Fenner
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-3n9gg-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Spectroelectrochemical Studies of Oxygen Evolution Reaction Kinetics for Surface Incorporated Iron in Nickel Oxyhydroxide Electrocatalysts

, Authors: Yifeng Wang, Liam Twight, Nicole Sagui, Minkyoung Kwak, Shannon Boettcher, Benjamin Moss, Ifan Stephens, James Durrant, Reshma Rao
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-94ds9-v3
 
Subject: Chemistry
,
Working Paper
, Title:

Solvation Thermodynamic Costs of Cognate Binding Site Formation

, Authors: Yeonji Ji, Vjay Molino, Steven Ramsey, Tom Kurtzman
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2024-hdk1p-v3
 
Subject: Chemistry
,
Working Paper
, Title:

Machine Learning Analysis of Molecular Dynamics Properties Influencing Drug Solubility

, Authors: Zeinab Sodaei, Saeid Ekrami, Seyed Majid Hashemianzadeh
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-dvrzs-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Real-space machine learning of correlation density functionals

, Authors: Elias Polak, Heng Zhao, Stefan Vuckovic
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2024-zk6hp-v3
 
Subject: Chemistry
,
Working Paper
, Title:

Nitro and nitritosilanes: Do they and can they exist?

, Authors: Houari Dahmani, Lara Harter, Louis-Philippe Poulin, Charles-Émile Fecteau, Paul A. Johnson, Guillaume Bélanger-Chabot
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2024-4gs2l-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Predicting PROTAC-Mediated Ternary Complexes with AlphaFold3 and Boltz-1

, Authors: Nils Dunlop, Francisco Erazo, Farzaneh Jalalypour, Rocío Mercado
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-gfd6c-v2
 
Subject: Chemistry
,
Working Paper
, Title:

First-Principles Prediction of the Protective Effect of Sulfur in Composite Ni/Ni3S2 Hydrogen Evolution Catalysts

, Authors: Dipam Manish Patel, Gyeong Hwang
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2024-rhf99-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Chromium Cation-induced Self-reconstruction of a Stable and High Performance Boride-derived Electrocatalyst for Oxygen Evolution Reaction

, Authors: Charles Otieno Ogolla, Max Kasper, Nastaran Farahbakhsh, Manuela Sonja Killian, Benjamin Butz, Jean Marie Vianney Nsanzimana
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-92gdn-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Controlling Electrode–Electrolyte Interactions to Enhance Capacitance

, Authors: Jamie W. Gittins, Chloe J. Balhatchet, James Hill, Teedhat Trisukhon, Malina Seyffertitz, Seung-Jae Shin, Yashna Khakre, Kangkang Ge, Thomas Kress, Smaranda C. Marinescu, Aron Walsh, Oskar Paris, Ieuan D. Seymour, Alexander C. Forse
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-mggk9-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Sub-Nanometer Confinement Suppresses Autoionization of Water

, Authors: Saswata Dasgupta, Suman Saha, Francesco Paesani
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-vtwpr-v2
 
Subject: 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 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2024-pf3ph-v3
 
Subject: Chemistry
,
Working Paper
, Title:

Characterisation of small RNA-based therapeutics and their process impurities by fast, sensitive, and reproducible liquid chromatography high resolution mass spectrometry

, Authors: Silvia Millán-Martín, Felipe Guapo, Sara Carillo, Ulrik Mistarz, Ken Cook, Jonathan Bones
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-sb6xg-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Ultrafast Transversal CISS Effect Observed in a Chiral Photoswitching Molecule

, Authors: Christopher Seibel, Jia Hao Soh, Shmuel Zilberg, Anna Krylov
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-1jsz7
 
Subject: Chemistry
,
Working Paper
, Title:

How Thermodynamic, Electronic, and Steric Factors Influence Mesitylcopper Oligomers

, Authors: D. P. Ngan Le, Michael Stollenz, Samer Gozem
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-s20pk
 
Subject: Chemistry
,
Working Paper
, Title:

Spectral Trends in DART-MS Data Obtained from the NIST DART-MS Forensics Database: A resource for unknown compound classification

, Authors: William Feeney, Ruthmara Corzo, Arun Moorthy, Edward Sisco
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-540c6
 
Subject: Chemistry
,
Working Paper
, Title:

Massively parallel, single-molecule assessment of synthetic fidelity and drug-like properties in a DNA-encoded library

, Authors: Grant Koch, Meghan Lawler, Adam Murray, Neil Carlson, Alexander Engstrom, Panpan Zhang, Mariel Steiner, Sarah Beth Avila, Kaileigh Cloutier-Leblanc, Sumudu Leelananda, LaShadric Grady, Jaru Taechalertpaisarn, Conor Corcoran, Nicolas Tilmans, Robert Scott Lokey
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-rlwvx
 
Subject: Chemistry
,
Working Paper
, Title:

Synthesis of Medium-Sized Cyclic Ethers by Endo-Selective Pd(0)/B(C6F5)3-Catalyzed Hydroalkoxylation of Enynols and Enynedi- ols

, Authors: Maxwell Eaton, Yuping Dai, Jackson Yates, Bo Li, Karinne Miqueu, Shih-Yuan Liu
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-v63hv
 
Subject: Chemistry
,
Working Paper
, Title:

Introducing the coupled-clusters theory to the amorphous world of liquids and their molecular simulations

, Authors: Ctirad Cervinka
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-vrtzt
 
Subject: Chemistry
,
Working Paper
, Title:

TunaOil: Integral Fish Oil From Tuna Processing Waste via the LimoFish Process

, Authors: Altea Pedullà, Sonia Carabetta, Rosaria Ciriminna, Mariateresa Russo, Mario Pagliaro, Paolo Salvatore Calabrò
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-2b2j6
 
Subject: Chemistry
,
Working Paper
, Title:

Spin-polarized non-ferromagnetic surfaces for electrocatalysis: chemo-spintronics

, Authors: Hansaem Jang, Daniel Roe, Emiliano Poli, Gilberto Teobaldi, Oscar Cespedes, Alexander Cowan
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-lbdt8
 
Subject: Chemistry
,
Working Paper
, Title:

Investigating the enhancement of the rate of CO2 capture of CaO in the presence of steam through 18O Isotope labeling: Pitfalls and findings

, Authors: Felix Donat, Christoph R. Müller
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-wd39b
 
Subject: Chemistry
,
Working Paper
, Title:

Accelerating the Discovery of High-Conductivity Glass Electrolytes via Machine Learning

, Authors: Rasmus Christensen, Morten Mattrup Smedskjaer
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-7csf2
 
Subject: Chemistry
,
Working Paper
, Title:

Deterministic quantum mechanics: An easy access to the quantum world

, Authors: Luis Alvarez, Irmgard Frank
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-b2svv
 
Subject: Chemistry
,
Working Paper
, Title:

On the choice of acceleration amplitude for predicting shear viscosity using the periodic perturbation method

, Authors: Lingfeng Gui, Evangelos Tsochantaris, Kieran Nehil-Puleo, Peter T. Cummings, Clare McCabe
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-tn7f7
 
Subject: Chemistry
,
Working Paper
, Title:

Towards the modeling of static electric field effects in rhodopsin photophysics using QM/MM calculations

, Authors: Isabel Eder, Miquel Huix-Rotllant, Nicolas Ferré
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-v2jwn
 
Subject: Chemistry
,
Working Paper
, Title:

Structure−Guided Optimization of Niclosamide Derivatives as Direct STAT3 Inhibitors Targeting a Novel Binding Site

, Authors: Mohammed Quamruzzaman, Pegah Maneshi, Robin Knight, Gary Parkinson, Geoff Wells
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-j405j
 
Subject: Chemistry
,
Working Paper
, Title:

Structure-Property Relationship Analysis of α-Keto Ester Prodrugs of Monomethyl Fumarate as NRF2 Activators

, Authors: Damian Stachura, Fátima Rivera-Escalera, Dion Turner, Mohd Rasheed, David Ruiz, Thomas Avery, Jason Herr, Anibal Davalos, Peter Grace, Andrew Abell
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-7jg24
 
Subject: Chemistry
,
Working Paper
, Title:

Catalyst-Controlled Regiodivergent Aminooxygenation Reactions of Dienes

, Authors: Caitlyn P. McNichol, Livan Borrego, Erhan Ertekin, Shauna M. Paradine
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-530gt
 
Subject: Chemistry
,
Working Paper
, Title:

Sorting by Proximity-Effect: Direct Ester to Ether Deoxygenation Using Fiddler Crab-Type Borane Catalysts

, Authors: Ádám Dudás, Bence Balázs Mészáros, András Preszner, Gábor Sztanó, Csenge Horváth, Pál Szabó, János Daru, Tibor Soós
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-lnvc3
 
Subject: Chemistry
,
Working Paper
, Title:

Conformation Dependent Features of Bisphosphine Ligands

, Authors: Brock Stenfors, Jamie Cadge, Santeri Aikonen, Guilian Luchini, Jessica Wahlers, Kevin Koh, Mikko Muuronen, Maximilian Menche, Mark Pfeifle, Angus Keto, Robert Paton, Matthew Sigman, Olaf Wiest
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-rxzlp
 
Subject: Chemistry
,
Working Paper
, Title:

Highly Accurate and Fast Prediction of MOF Free Energy Via Machine Learning

, Authors: Andre Niyongabo Rubungo, Fernando Fajardo-Rojas, Diego Gómez-Gualdrón, Adji Bousso Dieng
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-93xmj
 
Subject: Chemistry
,
Working Paper
, Title:

A lipid replicator drives protocell reproduction

, Authors: Shane Douty, Alessandro Fracassi, Raiza Maia, Honggeun Lee, Adrian Wong, Itay Budin, Carlos Baiz, Neal Devaraj
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-900mw
 
Subject: Chemistry
,
Working Paper
, Title:

Study of Calcitriol Interaction with the Vitamin D Receptor Using DFT and TD-DFT Calculations

, Authors: Vanessa Regina Miranda, Nelson Henrique Morgon
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-wq6hd
 
Subject: Chemistry
,
Working Paper
, Title:

Enhanced Transport Behavior of Small Molecules in Polymer Solutions

, Authors: Goga Ram, Rajarshi Guha, Nirmalya Bachhar
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-4c4nr
 
Subject: Chemistry
,
Working Paper
, Title:

Argon reacts with water under ambient conditions

, Authors: Abhijit Nandy, Anitesh Rana, Pragya Pahchan, Deepsikha Kalita, Debasish Koner, Shibdas Banerjee
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-k74xg
 
Subject: Chemistry
,
Working Paper
, Title:

Mixed 2D Material-Templated PolyHIPEs: A Scalable Route to Lightweight, Patternable Conductive Composites

, Authors: Deep Shikha Srivastava, Elizabeth Brown, Deepthi Varghese, Douglas Adamson
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-kzjbw
 
Subject: Chemistry
,
Working Paper
, Title:

Tunneling control of the reactivity of noradamantylmethylcarbene – Rearrangements under cryogenic conditions

, Authors: Milena John, Wolfram Sander, Tim Schleif
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-vcgf7
 
Subject: Chemistry
,
Working Paper
, Title:

Informed Solid-state Electrochemical Cell Design for Operando X-ray Characterisation

, Authors: R. S. Young, J. Hu, N. R. H. Popp, F. Iacoviello, A. R. T. Morrison, S. Dawes, P. P. Paul, M. Di Michiel, A. J. E. Rettie, J. R. Jervis
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-xvs4k
 
Subject: Chemistry
,
Working Paper
, Title:

Reinvestigating Metal-free Oxygen Reduction Reaction using Structurally Uniform Nitrogenous Model Systems

, Authors: Cham Wah Cheung, Shuhai Qiu, Junzhi Liu, Edmund Chun Ming Tse
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-b3d2q
 
Subject: Chemistry
,
Working Paper
, Title:

Late-Stage Modification of Polypeptides through One-Step Biocompatible Electrochemical Sulfation

, Authors: Cham Wah Cheung, Edmund Chun Ming Tse
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-m2kdr
 
Subject: Chemistry
,
Working Paper
, Title:

Direct and Affordable Alcohol Phosphorylation through Ambient Electrochemical Oxidation of Phosphorous Acid

, Authors: Cham Wah Cheung, Edmund Chun Ming Tse
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-4phvv
 
Subject: Chemistry
,
Working Paper
, Title:

Photoaffinity Labeling Strategy Reveals Tetraspanin CD9 as a Transient Target of Anticancer Yaku'amide B

, Authors: Junhao Fu, Koichi Kamiya, Kai Kitamura, Ryo Kawahara, Wataru Shihoya, Osamu Nureki, Shoichi Hosoya, Reiko Nakagawa, Tetsuo Mashima, Hiroaki Itoh, Masayuki Inoue, Kaori Sakurai
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-mldx7
 
Subject: Chemistry
,
Working Paper
, Title:

SynCat: A light weight graph neural network model to classify chemical reactions

, Authors: Phuoc-Chung Van Nguyen, Van-Thinh To, Ngoc-Vi Nguyen Tran, Tieu-Long Phan, Tuyen Ngoc Truong, Thomas Gärtner, Daniel Merkle, Peter F. Stadler
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.26434/chemrxiv-2025-5f868
 
Subject: Medicine (excluding clinical)
,
Working Paper
, Title:

Wearable IoMT, Edge AI and LLMs for Monitoring Health and Wellness: A Harmonization Framework for Responsible AI Interventions.

, Authors: Salman Bukhari, Ravi Sharma, Amril Nazir, Edmund Evangelista
Version undefined posted 14 July 2025
Posted
Jul 14, 2025
10.33774/coe-2025-1cnc9
 
Subject: Chemistry
,
Working Paper
, Title:

Unified Formulae For Augmented Near Orthonormalized STO-mG Basis Sets Via Atomic Orbital Energy Fit To Use In Molecular Structure Calculations

, Authors: Sandor Kristyan
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-0c8hk
 
Subject: Chemistry
,
Review
, Title:

Reductive nitrogen species activation via pulsed electrolysis: recent advances and future prospects

, Authors: Kiarash Torabi, Rongji Liu, David Leander Troglauer, Christean Nickel, Guillermo Corea, Tiansheng Bai, Deping Li, Bahareh Feizimohazzab, Dandan Gao
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-29c2x
 
Subject: Chemistry
,
Working Paper
, Title:

Active and geometric deep learning advances chemical reaction prediction in data-scarce drug discovery

, Authors: Mason Minot, Yannick Stenzhorn, Jens Wolfard, Sebastian Strobel, Philippe Jablonski, Daniel Zimmerli, Martin Binder, Uwe Grether, Rainer E. Martin, Alex T. Müller, David F. Nippa, Kenneth Atz, Gisbert Schneider
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-z4c0v
 
Subject: Chemistry
,
Working Paper
, Title:

Diketo[n]CPPs as Chiral and Shape-adaptive Fullerene Hosts and Precursors to DBP[n]CPPs

, Authors: Xiaoshuang Xiang, Philipp Seitz, Mathias Hermann, Lilian Estaque, Grégory Pieters, Birgit Esser
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-vnchr
 
Subject: Chemistry
,
Working Paper
, Title:

Triple Stranded Porphyrin Nanobelts

, Authors: Arnau Rodríguez-Rubio, He Zhu, Ka Man Cheung, Igor Rončević, Lene Gödde, Janko Hergenhahn, Joshua Field, Prakhar Gupta, Wojciech Stawski, Henrik Gotfredsen, Joseph Straw, Matthew Edmondson, James O’Shea, Alex Saywell, Harry Anderson
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-xxzl1
 
Subject: Chemistry
,
Working Paper
, Title:

Apparent interactions, cross-linking induced ordering, and cross-link repulsion in model (co-)networks as revealed by scattering data

, Authors: Reinhard Scholz, Michael Lang
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-87fh5
 
Subject: Chemistry
,
Working Paper
, Title:

Toward Ultranarrow Surface Plasmon Resonances: Multiwave-length Analytical Ultracentrifugation Assisted Fractionation of Gold Nanorods

, Authors: Mengdi Chen, Chao Zhang, Zhaoyang Ding, Minrui Li, Botao Wu, E Wu, Bingwen Hu
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-3981d
 
Subject: Chemistry
,
Working Paper
, Title:

Factors Impacting the Nuclear Magnetic Resonance Spectra of Electrolyte Adsorbed in Layered Metal-Organic Frameworks

, Authors: Chloe J. Balhatchet, Jamie W. Gittins, Ieuan D. Seymour, Ryan J. Bragg, Seung-Jae Shin, Teedhat Trisukhon, Thomas Kress, John M. Griffin, Alexander C. Forse
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-126vp
 
Subject: Chemistry
,
Working Paper
, Title:

Excited state small unit cell structure from ultrafast X-ray diffraction

, Authors: Lise Joost Støckler, Kazuki Ota, Eiji Nishibori, Lennard Krause, Bo Brummerstedt Iversen
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-mzq56
 
Subject: Chemistry
,
Working Paper
, Title:

Atomically dispersed rhodium on MXenes via microwave solvothermal strategy for high-performance hydrogen evolution catalysis

, Authors: Anton S. Zverev, Christopher Penschke, Stefan Reinicke, Christina Günter, Sibylle Rüstig, Namitha Deepak, Sergio Jr. Kogikoski, Peter Saalfrank, Ilko Bald
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-83lj0
 
Subject: Chemistry
,
Working Paper
, Title:

Local Entropy in Proteins

, Authors: Patrick Senet, Adrien Guzzo, Patrice Delarue, Christophe Laforge, Gia G. Maisuradze, Jean-Marie Heydel, Fabrice Neiers, Adrien Nicolaï
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-qcd4w
 
Subject: Chemistry
,
Working Paper
, Title:

Formation of Distinct Condensed Molecular Phases at Solid-Liquid Interfaces by Plasmon-Driven Molecular Trapping under Ambient Conditions

, Authors: Nobuaki Oyamada, Hiro Minamimoto, Kei Murakoshi
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-qsw2b
 
Subject: Chemistry
,
Working Paper
, Title:

Photoacidic Polyelectrolytes

, Authors: Carlo Gericke, Edmondo Maria Benetti, Cristian Pezzato
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-x4rvp
 
Subject: Chemistry
,
Working Paper
, Title:

Automated Structural Refinement of Docked Complexes in Cytochrome P450 Using Molecular Dynamics

, Authors: Przemysław Grenda, Martyna Ogoś, Eugen Hruška
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-mvv4k-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Emergent Spin-Glass Behavior in an Iron(II)-based Metal-Organic Framework Glass

, Authors: Chinmoy Das, Soma Salamon, Joachim Landers, Jan-Benedikt Weiß, Wen-Long Xue, Pascal Kolodzeiski, Roman Pallach, Heiko Wende, Sebastian Henke
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-9m70m-v2
 
Subject: Chemistry
,
Working Paper
, Title:

White Light Excited Two-dimensional Fluorescence Excitation Spectroscopy: Picosecond Time-resolved Excitation Emission Matrix

, Authors: Tatsuya Yoshida, Kiyoshi Miyata, Ken Onda
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-gxwrh-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Switching Off Cooperative CO2 Adsorption in Fluorinated CeIV-based Metal-Organic Frameworks by Linker Engineering

, Authors: Francesca Nerli, Virginia Guiotto, Francesca Nardelli, Andrea Giovanelli, Linda Bizzarro, Federico Zizzi, Matteo Signorile, Marco Geppi, Lucia Calucci, Valentina Crocellà, Marco Lessi, Marco Taddei
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2024-00bk3-v3
 
Subject: Chemistry
,
Working Paper
, Title:

Metal-Organic Framework/Organocatalyst Combinations as Powerful Multicatalytic Systems for Aerobic Oxidations

, Authors: Juan Camilo Arango-Daza, Mathieu Onillon, Leonie Nork, Kunpot Mopoung, Yuttapoom Puttisong, Miguel A. Rivero-Crespo
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-hwsl2-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Cartesian Equivariant Representations for Learning and Understanding Molecular Orbitals

, Authors: Daniel King, Daniel Grzenda, Ray Zhu, Nathaniel Hudson, Ian Foster, Bingqing Cheng, Laura Gagliardi
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2024-cvhtp-v3
 
Subject: Chemistry
,
Working Paper
, Title:

Application of Clar’s Rule for Assessing the Effect of an Epoxy Group on the Stability of Graphene Quantum Dots: a DFT Coronene-Based Study

, Authors: Dmitry Romanov, Igor Ershov, Anatoly Lavrentyev
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-t6hgc-v2
 
Subject: Chemistry
,
Working Paper
, Title:

An automated intermolecular reaction discovery approach relying on heuristic atom-partitioned frontier orbital features

, Authors: Ying Chen, Christoph Bannwarth
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-w9p8d-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Remote-Markovnikov Hydrobromination and Hydrochlorination of Allyl Carboxylates via Dual Photoredox/Cobalt Catalysis

, Authors: Arman Khosravi, Yu Zhang, Gaoyuan Zhao, Kelton Radefeld, Sahil Sharma, Nuwan Pannilawithana, Yuxiang Zhang, Peng Liu, Ming-Yu Ngai
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-2nrb8-v2
 
Subject: Chemistry
,
Working Paper
, Title:

An Efficient Computational Chemistry Approach to Generating Negative Data for Drug Discovery Pipeline Validation

, Authors: Stefan Ivanov
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2024-54m5x-v3
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Baichen Liu, Rémy Richard Jacquemond, Vanesa Muñoz-Perales, Simona Buzzi, Johan Hjelm, Antoni Forner-Cuenca
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-rm9rb-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Ground State Quantum Chemistry, Excited State Dynamics and Time-Resolved X-Ray Absorption Spectroscopy of Substituted Thiophenols

, Authors: Nicolas Jahn, Evgenii Titov, Peter Saalfrank
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-lpthf
 
Subject: Chemistry
,
Working Paper
, Title:

On the microwave-heating behavior of acceptor- and donor-type substituted CeO2

, Authors: Daniel Röhrens, Marc Runde, Roger A. De Souza, Ulrich Simon
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-5gzc7
 
Subject: Chemistry
,
Working Paper
, Title:

Sustainable Crafting of Biomass-Derived Vicinal Diols as H-Bond Donors in Promoting Morita-Baylis-Hillman Reaction

, Authors: Sukanya Mandal, Jeetendra Panda, Vipin Kumar Mishra, Gokarneswar Sahoo
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-pck4k
 
Subject: Chemistry
,
Working Paper
, Title:

Ni and Zn doping effect on Cu/SiO2 in nonoxidative ethanol dehydrogenation

, Authors: Tomas Pokorny, Petr Machac, Zdenek Moravec, Lucie Simonikova, Ales Styskalik
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-k6n3r
 
Subject: Chemistry
,
Working Paper
, Title:

Control of Copper Morphology on TaN through Surface Point Defects

, Authors: Karl Ronnby, Michael Nolan
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-sc3j0-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Influence of Amount of Fe(III) precursor and Water in Ethanol on Shell Thickness of SiO2@FexOy

, Authors: Emeli Guerra, Ana Laura Di Virgilio, Pablo M. Arnal
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-6kclr
 
Subject: Chemistry
,
Working Paper
, Title:

Improvement of the Density Fitting Approach for the Gaussian Electrostatic Model via the use of the Discrete Picard Condition in Tychonov Regularization

, Authors: Arkanil Roy, G. Andrés Cisneros
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-ctrrj
 
Subject: Chemistry
,
Working Paper
, Title:

Electrochemical fabrication, characterisation and plating bath formulations for nanoporous copper deposition at macro and microscale electrode arrays.

, Authors: Ehren Dixon, Neil Curtis, Lorraine C. Nagle, James F. Rohan
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-w3dhv
 
Subject: Chemistry
,
Working Paper
, Title:

ChemBERTa-3: An Open Source Training Framework for Chemical Foundation Models

, Authors: Riya Singh, Aryan Amit Barsainyan, Rida Irfan, Connor Joseph Amorin, Stewart He, Tony Davis, Arun Thiagarajan, Shiva Sankaran, Seyone Chithrananda, Walid Ahmad, Derek Jones, Kevin McLoughlin, Hyojin Kim, Anoushka Bhutani, Shreyas Vinaya Sathyanarayana, Venkat Viswanathan, Jonathan E. Allen, Bharath Ramsundar
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-4glrl
 
Subject: Chemistry
,
Working Paper
, Title:

Mechanism of DNA Chemical Denaturation

, Authors: Daniel Ostrovsky, Mikhail Ostrovsky
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2024-gstxb-v5
 
Subject: Chemistry
,
Working Paper
, Title:

Molecular Oxygen–Driven Degradation of Imidazolium Cyanopyrrolide Ionic Liquid

, Authors: S M Gulam Rabbani, Rachel Getman
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-v7blw
 
Subject: Chemistry
,
Working Paper
, Title:

Aziridination of inert alkanes via photo-mediated double hydrogen atom transfer

, Authors: Mingshang Liu, Hwee Ting Ang, Qingyang Zhou, Chu Wang, Xiaoye Yu, Junli Ao, Gan Wang, Zihao Jiao, Kendall Houk, Jie Wu
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-n07q7
 
Subject: Chemistry
,
Working Paper
, Title:

Reversible room temperature heterolytic activation of vinylic sp2 C–H bonds at a gallium center

, Authors: Kaiyang Liu, Martin-Louis Riu, Jing-Ran Shan, Lina Zarnitsa, K.N. Houk, Matthew Nava
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-tn93t
 
Subject: Chemistry
,
Working Paper
, Title:

Late-Stage Native Peptide Modification Approach to the Total Synthesis of Koshidacin B

, Authors: Hiroki Nakahara, Taichi Okano, Goh Sennari, Masato Iwatsuki, Toshiaki Sunazuka, Tomoyasu Hirose
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-l5g39
 
Subject: Chemistry
,
Working Paper
, Title:

Multidentate Macrocyclic Salphen-Based 2D Conjugated Metal-Organic Framework

, Authors: Long Chen, Pei Chen, Mingxuan Liu, Ruofan Li, Xi Su, Guolong Xing, Xiao-Rui Ren, Dong Wang, Jian Zhang
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-xcl2h
 
Subject: Chemistry
,
Working Paper
, Title:

Mining Multimodal Fatigue Data Using Reasoning Foundation Models and Formalized Domain Knowledge

, Authors: Jyoti Prakash Mohanty, Akhil Thomas, Tresa M. Pollock, Ali Riza Durmaz
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-xwd6c
 
Subject: Chemistry
,
Working Paper
, Title:

Joule heating-driven modulation of analyte partitioning in chemically diverse, conducting composite sensor arrays: A new approach for active sensing in machine olfaction

, Authors: Lynne Murdoch, Mohamed F. Hassan, Kamal El-Sankary, Michael S. Freund
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-r2cvj
 
Subject: Chemistry
,
Working Paper
, Title:

Salt-mediated chemomechanical actuation in polyelectrolyte complex-stabilized coacervate microdroplets

, Authors: Preeti Sharma, Nicolas Martin, Pavan Kumar B.V.V.S.
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-xm9xn
 
Subject: Chemistry
,
Working Paper
, Title:

Ion-Mediated Adsorption of Amyloid-β Peptides at the Biomimetic Liquid/Liquid Interface: Insights from Electrochemistry and MD Simulations

, Authors: Angelika Holzinger, Shayon Bhattacharya, Magdalena Z Wiloch, Martin Jönsson-Niedziółka
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-13fw8
 
Subject: Chemistry
,
Working Paper
, Title:

Harnessing the Excited States of 5-(5-Phenylthiophen-2-yl)-6-Azauridine as a Three-Pronged Agent for Skin Cancer Therapy: Photodynamic Action, Cell Imaging, and Cancer Cell Inhibition

, Authors: Sourav K. Seth, Chris Acquah, Liraz Levi, Steffen Jockusch, Carlos E. Crespo-Hernández
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-fg0vx
 
Subject: Chemistry
,
Working Paper
, Title:

Breaking Barriers in FEP Benchmarking: A Large-Scale Dataset Reflecting Real-World Drug Discovery Challenges

, Authors: Rongfeng Zou, Liguo Wang, Xinyan Wang, Ye Ding, Hang Zheng
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-rf8mf
 
Subject: Chemistry
,
Working Paper
, Title:

Terminal-flip Monte Carlo: An Effective Tool for Accelerating the Convergence of Complex Alchemical Free Energy Calculations

, Authors: Xinyan Wang, Ye Ding, Rongfeng Zou, Hang Zheng
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-2zkx5
 
Subject: Chemistry
,
Working Paper
, Title:

Improving binding free energy predictions with Swap Monte Carlo for water sampling

, Authors: Ye Ding, Xinyan Wang, Rongfeng Zou, Hang Zheng
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-lx09t
 
Subject: Chemistry
,
Working Paper
, Title:

Going with the Flow: Mechanistic Insights into Slow Mixing Mode Native Mass Spectrometry

, Authors: Simar Dhillon, Duong Bui, Elena Kitova, Lara Mahal, John Klassen
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-dhzgs
 
Subject: Chemistry
,
Review
, Title:

Non-Equilibrium Restructurings in Catalysis: A Chemical Space Odyssey

, Authors: Zisheng Zhang, Xuening Zhou
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-23xth
 
Subject: Chemistry
,
Working Paper
, Title:

Stereochemical Dissection of the Strobilurin PKS Reveals the Complex Biosynthetic Logic of Iterative EZE Triene Construction

, Authors: Maurice Hauser, JIng Pang, Daowan Lai, Hao Yao, Russell Cox
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-lmg8x
 
Subject: Chemistry
,
Working Paper
, Title:

Absorption force that rules them all: chemical control over optical trapping

, Authors: Laia Torella-Adriaensen, Boris Louis, Jagannath Satpathy, Anna Tarrats, Jose Rodrigo Magaña, Cristina Fornaguera, Santi Nonell, Johan Hofkens, Roger Bresolí-Obach
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-4g3t1
 
Subject: Chemistry
,
Working Paper
, Title:

Metal-Organic Framework Encapsulation of Ferulic Acid Decarboxylase: Robust Biocomposites Catalyzing Efficient Decarboxylation and Synergized Carboxylation Reactions

, Authors: Fang Wang, Frederik Vig Benfeldt, Zeynab Khazaee, Mads Lund Nygaard Nielsen, Melissa Jane Marks, Yi Ouyang, Nina Lock, Renjun Gao, Zheng Guo, Bekir Engin Eser
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-9gsfb
 
Subject: Chemistry
,
Working Paper
, Title:

Structure-Dependent Adsorption of Triterpenoid Saponins to Soil Minerals and Implications for Environmental Mobility

, Authors: Chen Wang, Malbor Dervishi, Nils Brunois, Jan Günther, Søren Bak, Hans Christian Bruun Hansen
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-xvptl
 
Subject: Chemistry
,
Working Paper
, Title:

Metallocene Coordination to Neutral Alkaline Earth Metal Complexes

, Authors: Joseph M Parr, Jeremy Mullins, Matthew J Evans, Cameron Jones
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-4h3s2
 
Subject: Chemistry
,
Working Paper
, Title:

Hybrid Electron-Proton Correlation in Multicomponent Density Functional Theory

, Authors: Lukas Hasecke, Ricardo A. Mata
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-lj11r
 
Subject: Chemistry
,
Working Paper
, Title:

A practical solution to achieve the elusive etherification of bicyclo[1.1.1]pentyl alcohols

, Authors: Stephen Sujansky, Samantha Burgess, Xiaoshen Ma
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-61w6l
 
Subject: Chemistry
,
Working Paper
, Title:

Spatially resolved diffusion NMR for structurally heterogeneous materials

, Authors: Todor Koev, Haider Hussain, Karina Gukhool, Matthew Wallace
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-7x86l
 
Subject: Chemistry
,
Working Paper
, Title:

Photochemical Macrolactonization of Hydroxyaldehydes via C-H Bromination

, Authors: Sakura Kodaki, Haru Ando, Hiroyoshi Takamura, Isao Kadota, Kenta Tanaka
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-mtvl2
 
Subject: Chemistry
,
Working Paper
, Title:

Determination of Specific Absorbance (A¦) of Five Calcium Channel Blocker Anti-Hypertensive Drugs Using UV-Visible Spectroscopy

, Authors: Mayur Malu, Arvind Kumar Yadav, Zabeer Ahmed, Mahendra Kumar Verma
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-cw1dg
 
Subject: Chemistry
,
Working Paper
, Title:

Non-covalent Interaction-Controlled Site-Selective Benzylic C(sp3)–H Oxidation

, Authors: Reina Nonami, Honoka Toyama, Kanata Shiraishi, Kohei Sekine, Yoichiro Kuninobu
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-qnd1v
 
Subject: Chemistry
,
Working Paper
, Title:

Engineering PdAu/CeO₂ Alloy/Oxide Interfaces for Selective Methane-to-Methanol Conversion with Water

, Authors: Estefanía Fernández-Villanueva, Pedro J. Ramírez, Pablo G. Lustemberg, Rubén Pérez, M. Verónica Ganduglia-Pirovano, José A. Rodriguez
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-fcwcx
 
Subject: Chemistry
,
Working Paper
, Title:

Write-Read-Erase: Macrocyclic Effectors Regulate Imine Expression in Water

, Authors: Ferran Esteve, Martina Mazzaferro, Jean-Marie Lehn
Version undefined posted 15 July 2025
Posted
Jul 15, 2025
10.26434/chemrxiv-2025-gzf89
 
Subject: Chemistry
,
Working Paper
, Title:

Mode-specific versus local heating effects in infrared laser driven reactions

, Authors: Sindhana Pannir-Sivajothi, Yong Rui Poh, Zi-Jie Liu, Mario Imperatore, Ali Amiri Naeini, In-Soo Myeong, Mohammad Movassaghi, Noel C. Giebink, Keith A. Nelson, Joel Yuen-Zhou
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-26lb8
 
Subject: Chemistry
,
Working Paper
, Title:

Modulating C₂ selectivity in CO₂ electroreduction through molecular surface engineering of copper nanowires

, Authors: Andrea Conte, Chiara Alberoni, Silvia Carlotto, Marco Baron, Sara Bonacchi, Alessandro Aliprandi, SABRINA ANTONELLO
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-8wt6n
 
Subject: Chemistry
,
Working Paper
, Title:

In silico analysis of active compounds of Peruvian medicinal plants with antifungal activity

, Authors: Víctor E. Villarreal-La Torre, July Lopez-Gamboa, Rocío Espinoza Chavez, Miguel Angel Chávez-Fumagalli
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-73z5t
 
Subject: Chemistry
,
Working Paper
, Title:

Furin recognizable “prrar” motif is ubiquitously present in nature in non-viral proteins

, Authors: Babu Bassa
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-hr181
 
Subject: Chemistry
,
Working Paper
, Title:

Antiaromaticity versus Electron Affinity: Quantitative Insights into Metal–Ligand Interactions in Ni–Pentalene Complexes

, Authors: Riina Kuwata, Takefumi Imanishi, Shota Hasegawa, Zhe Wang, Junichi Usuba, Kosuke Yasui, Yuta Uetake, Aiko Fukazawa
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-l8c87
 
Subject: Chemistry
,
Working Paper
, Title:

ColabReaction: Accelerating Transition State Searches with Machine Learning Potentials on Google Colaboratory

, Authors: Masayuki Karasawa, Chee Siang Leow, Hideaki Yajima, Shuta Arai, Hiromitsu Nishizaki, Tohru Terada, Hajime Sato
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-zvkqk
 
Subject: Chemistry
,
Working Paper
, Title:

A single-step radiolabeling strategy for PET, SPECT, and therapeutic radionuclides using nanoparticles as a universal chelator

, Authors: Aitor Herraiz, Andrea Rodríguez-San-Pedro, Marta Casquero-Veiga, Unai Cossio, Nuria Arias-Ramos, Lucia Gutiérrez, Eduardo Romero-Sanz, Victor Manuel Luján-Rodríguez, Carlos Cerón, Marta Oteo, Ana González-Paredes, Pilar López-Larrubia, Rafael T. M. de Rosales, Marta Cortes-Canteli, Miguel A. Morcillo, Jesús Ruiz-Cabello, Juan Pellico, Fernando Herranz
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-lx5qj
 
Subject: Chemistry
,
Working Paper
, Title:

Hydroxo-bridged active site of flavodiiron NO reductase revealed by NRVS and DFT

, Authors: Filipe Folgosa, Vladimir Pelmenschikov, Giorgio Caserta, Matthias Keck, Christian Lorent, Konstantin Laun, Yoshitaka Yoda, Leland Gee, Martin Kaupp, Kenji Tamasaku, James A. Birrell, Ilya Sergeev, Christian Limberg, Miguel Teixeira, Lars Lauterbach
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-wjswr-v2
 
Subject: Chemistry
,
Working Paper
, Title:

A Crystalline Bismuth(II) Radical Anion: Synthesis, Characterization and Reactivity

, Authors: Sotirios Pavlidis, Christian Teutloff, Ana Guilherme Buzanich, Konstantin B. Krause, Franziska Emmerling, Robert Bittl, Josh Abbenseth
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-lsl0n-v3
 
Subject: Chemistry
,
Working Paper
, Title:

Model Driven Adaptive Design with Concentration Profiles

, Authors: Maryke Kouyate, Gianmarco Ducci, Frederic Felsen, Christian Kunkel, Karsten Reuter, Christoph Scheurer
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-bdlqm-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Programmable RNA nanostructures enable nanopore detection of co-transcriptionally introduced RNA modifications

, Authors: Iva Mohora, Gerardo Patiño Guillén, Kevin Neis, Julián Valero, Ulrich Keyser, Filip Boskovic
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2024-swxn6-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Distinct folding behavior of ortho-phenylenes and 2,3-pyrazinylenes

, Authors: Yinhui Liao, Govinda Prasad Devkota, Vipul Batra, Jacob R. Franklin, Sean B. Ginn, Diamond D. E. Browner-Smith, David L. Tierney, C. Scott Hartley
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-lfgb3-v3
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Seth Jackson, Garrett Collins, Thy Phan, James Ponder, Connor Bischak
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-lcpr5-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Bridging the Gap: Using Machine Learning Force Fields to Simulate Gold Break Junctions at Pulling Speeds Closer to Experiments

, Authors: William Bro-Jørgensen, Joseph M. Hamill, Davide Donadio, Gemma C. Solomon
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-szt8q-v3
 
Subject: Social Science Research Methods
,
Abstract
, Title:

Science Fiction Prototyping, Forest Bathing and Material Experimentation in Interdisciplinary Educational Practice - Exploring Digital Biofutures with Hemp, Reclaimed Timber and Biopolymers

, Authors: Wendy Wuyts, Esther Vandamme
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.33774/coe-2025-sxpkn-v2
 
Subject: General Science
,
Abstract
, Title:

Probiotic Design Interventions for The Indoor Microbiome

, Authors: Hangchuan Wei, William Scott, Aileen Hoenerloh, Arely Leyton Dominguez, Sean Nair, Richard Beckett
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.33774/coe-2025-pzt7t-v2
 
Subject: Chemistry
,
Working Paper
, Title:

A Kinetic Blueprint for Bioactive Ceramics: Programming the Bio-interface through Thermal Processing

, Authors: Andualem Belachew Workie, Shao-Ju SHIH
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-5xw28-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Polyacrylate Vitrimer Network via In-Situ Isocyanide Copolymerization: Synthesis and Molecular Dynamics

, Authors: Han-Li Sun, Stavros Drakopoulos, Lejla Camdzic, Shawn Maguire, Rodney Priestley, Erin Stache
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-crn0f-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Power-Law Fluid Flow in Diverse Converging-Diverging Geometries of Corrugated Channels

, Authors: Nidhi Sharma, Ashish Garg
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2024-5ssd9-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Synthetic Amino Acids for Programming Adaptive Response in Pyrazolate Peptide Frameworks

, Authors: Víctor Carratalá Muñoz, Alechania Misturini, Moussa D. Faye Diouf, Alejandro Lamas, Mauro Gemmi, Natalia M. Padial, Carlos Martí-Gastaldo
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-vmwfh
 
Subject: Chemistry
,
Working Paper
, Title:

Machine Learning–Accelerated Discovery of Earth-Abundant Bimetallic Electrocatalysts for the Hydrogen Evolution Reaction

, Authors: Ismail Can Oguz, Nabil KHOSSOSSI, Marco Brunacci, Haldun Bucak, Süleyman Er
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-0whpn
 
Subject: Chemistry
,
Working Paper
, Title:

Cross-Coupling Catalysts for Inactive Substrates from a Three-Dimensional Virtual Screening

, Authors: Arron L. Burnage, Hannes Kneiding, Ainara Nova, David Balcells
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-pf6j0
 
Subject: Chemistry
,
Working Paper
, Title:

Radiation-Responsive Coacervates through Controlled Self-Immolative Demembranization

, Authors: Lixia Liu, Yuqing Qiao, Chula Sa, Kangrui Xu, Jiadong Tang, Ziwei Zhang, Chen Wang, Wei Cao
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-gh9qb
 
Subject: Chemistry
,
Working Paper
, Title:

Rearrangement of Protected Epoxy-Alcohols into Tetrahydrofuran Derivatives: The Protecting Group Matters!

, Authors: Shyam Sathyamoorthi, Appasaheb Nirpal
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-ll79g
 
Subject: Chemistry
,
Working Paper
, Title:

Bio-Inspired Deconjugative Isomerization of Borylated Dienoates

, Authors: Amélia Messara, Byeongseok Kweon, Ferdinand Woge, Constantin Daniliuc, Ryan Gilmour
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-nlmz9
 
Subject: Chemistry
,
Working Paper
, Title:

Consequences of Kramers-Kronig Relations on Kleinman Antisymmetric Spectral Observables: Chiral-Specific Sum-Frequency Generation Spectroscopy

, Authors: Matthew Tremblay, Ty Santiago, Kristian Olesen, Sharon Hammes-Schiffer, Elsa C. Y. Yan, Garth J. Simpson
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-b32bl
 
Subject: Chemistry
,
Review
, Title:

Endosomal Escape of Lipid Nanoparticles: A New Perspective on the Literature Data

, Authors: Dehua Pei
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-t8115
 
Subject: Chemistry
,
Working Paper
, Title:

Modified Exciton Exchange Coupling and Magnetic Interactions in Defective 2D Hybrid Lead Iodide Perovskites

, Authors: Maria Munoz, Adedayo Sanni, Destiny Konadu, Angela Hight Walker, Aaron Rury
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-ngvf6
 
Subject: Chemistry
,
Working Paper
, Title:

Synthetic Exploration of Cystargolide-Based Fatty Acid Conjugates and Prodrug Precursors

, Authors: Najmeh Rahimi, Rodolfo Tello-Aburto
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-tw6g2
 
Subject: Chemistry
,
Working Paper
, Title:

Dehydration of Oxide:Water Interfaces by Brines Quantified with Nonlinear Spectroscopy

, Authors: Nicole Gonzalez, Amani Alghamdi, Franz Geiger
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-v4rp9
 
Subject: Chemistry
,
Working Paper
, Title:

ChemTorch: A Deep Learning Framework for Benchmarking and Developing Chemical Reaction Property Prediction Models

, Authors: Jasper De Landsheere, Anton Zamyatin, Johannes Karwounopoulos, Esther Heid
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-9mggj
 
Subject: Chemistry
,
Working Paper
, Title:

A mixing system for uniform, reproducible viscous bioink preparation

, Authors: Ryan Singer, David González-Martínez, Aidee Arizpe Tafoya, Yushi Wang, Mohammadhossein Dabaghi, Jose Moran-Mirabal, Jeremy Hirota
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-jr4x9
 
Subject: Chemistry
,
Working Paper
, Title:

Pentavalent Ta-Substitution Enhances Ionic Conductivity and Critical Current Density in NASICON for Sodium-Ion Batteries

, Authors: Vishal Ranawade, Deepak Kumar Gorai, M. Dinachandra Singh, Ajay Shinde, Kanwar S Nalwa, Raju Kumar Gupta, Lingzi Sang, Sudarshan Narayanan
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-xjdm7
 
Subject: Chemistry
,
Working Paper
, Title:

Theoretical High-Throughput Screening of Single Atom CO2 Electroreduction Catalysts to Methanol Using Active Learning

, Authors: Honghao Chen, Jun Yin, Jiali Li, Xiaonan Wang
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-1c70v
 
Subject: Chemistry
,
Working Paper
, Title:

Grid-Adapted-Manybody-Analysis (GAMA): A Fragment-Based Quantum Chemistry Exploration on Medium-Sized Water Clusters and the Critical Role of Counterpoise Correction

, Authors: Sujan Kundu, Arjun Saha
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-z5115
 
Subject: Chemistry
,
Working Paper
, Title:

Investigating the impacts of concentrated alkali metal poisons on the catalytic pyrolysis of biomass toward continuous processing of contaminated solid feedstocks

, Authors: Nelson Donkor, David Onobere Ojo, Theodore Walker
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-33mww
 
Subject: Chemistry
,
Working Paper
, Title:

Dearomative Cyclization of Ynamides towards the Formation of Fused Diazabicycles

, Authors: Mohamed Agbaria, Zackaria Nairoukh
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-m5b50
 
Subject: Chemistry
,
Working Paper
, Title:

Skeletal Editing of Ketones with [1.1.1]Propellane

, Authors: Ganesh Arjun Kadam, Suparnak Midya, Vitalina Levchenko, Vadym Sham, Pavel Mykhailiuk, Durga Prasad Hari
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-zz05w
 
Subject: Chemistry
,
Working Paper
, Title:

Guest Exchange Amongst Distinct Water-Soluble Supramolecular Nanocages

, Authors: Jyotishman Dasgupta, Kishan K. Yadav, Albert A. Smith-Penzel, Manisha Bose, Daniel Huster
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-m30vh
 
Subject: Chemistry
,
Working Paper
, Title:

Hydrophobic polymeric particles of the plant polyester suberin destroy bacteria by interacting with their membranes

, Authors: Vanessa G. Correia, Fernando Nunes, Rúben Rodrigues, André Cairrão, Patrícia Domingos, Ana Tomé, Ricardo Barras, Abel Oliva, Cristina Silva Pereira, Manuel N. Melo
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-t6n9l
 
Subject: Chemistry
,
Working Paper
, Title:

Photooxidation of 18-carbon polyunsaturated fatty acids to prepare mono-hydroxylated octadecanoids

, Authors: Johanna Revol-Cavalier, Mats Hamberg, Craig Wheelock
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-t7fj8
 
Subject: Chemistry
,
Working Paper
, Title:

Open Source Spatial Reactomics (OSSpRe) Workflow for Trapped Ion Mobility Spectrometry (TIMS) Coupled with High Resolution Mass Spectrometry Imaging

, Authors: Miao Yu, Tim Stodola, Brian White, Susan Sheehan, Sheng Li, Vivek Philip, Ron Korstanje, Brian Hoffmann, Matt Mahoney
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-4b7h1
 
Subject: Chemistry
,
Working Paper
, Title:

Physicochemical Properties of gem-Difluorinated Saturated Bicyclic Amines – Advanced Building Blocks for Drug Discovery

, Authors: Oleksandr S. Liashuk, Bohdan Moroz, Kostiantyn P. Melnykov, Serhii Holovach, Dmytro Lesyk, Yaroslav Lesyk, Daniil Skrypnik, Yuliia Holota, Petro Borysko, Andrey A. Filatov, Oleksandr O. Grygorenko
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-bzd76
 
Subject: Chemistry
,
Working Paper
, Title:

LoRA-Chem: Modular Machine Learning for Multitask Prediction in Organic Reactions

, Authors: Ben Gao, Penghui Li, Di Zhang, Qian Tan, wanhao liu, Xunzhi Wang, Junxian Li, Shufei Zhang, Dongzhan Zhou, Yuqiang Li, Guoyin Yin
Version undefined posted 16 July 2025
Posted
Jul 16, 2025
10.26434/chemrxiv-2025-p7sxn
 
Subject: Chemistry
,
Working Paper
, Title:

Mechanochemistry Enables Rapid and Solvent-Free Wittig Reactions on Sugars

, Authors: Francesco Mele, Nina Biedermann, Christoph Suster, Johanna Templ, Christian Stanetty, Michael Schnürch
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-b7bdr
 
Subject: Chemistry
,
Review
, Title:

An Obscure Natural NAD⁺-Boosting Sirtuin Activator: N¹-Methylnicotinamide (1-MNA)

, Authors: Faruk Alpay
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-0hgzw
 
Subject: Chemistry
,
Working Paper
, Title:

Structure-guided fragment linking algorithm enables chemically feasible ligand design with predicted binding modes

, Authors: Marcin Cieślak, Tomasz Danel, Justyna Kalinowska-Tłuścik
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-jz8d3
 
Subject: Chemistry
,
Working Paper
, Title:

Straightforward Preparation of Polyurethane-based Biomaterials with Dual Antibacterial and Anti-Adhesive Properties for Long-Lasting Catheter Applications

, Authors: Baptiste Caron, Marc Maresca, Amelie Leroux, Marie Lemesle, Jean-Louis Coussegal, Yohann Guillaneuf, Catherine Lefay
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-cndh8
 
Subject: Chemistry
,
Review
, Title:

Unexpected Phase Selectivity in Germanosilicate Zeolite Synthesis: Discovery and Structure of HPM-18, a Novel d4r-Containing Structure

, Authors: Huajian Yu, Zhenghan Zhang, Jian Li, Salvador G. R. Balestra, Zihao Rei Gao, Miguel Camblor
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-8341p
 
Subject: Chemistry
,
Working Paper
, Title:

Pyridine catalysis of anhydride hydrolysis within carbodiimide-driven reaction networks

, Authors: Renuka Baral, Jackson V. Gunn, C. Scott Hartley
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-93v80
 
Subject: Chemistry
,
Working Paper
, Title:

Enhanced Thermophysical Property Prediction with Uncertainty Quantification using Group Contribution- Gaussian Process Regression

, Authors: Barnabas Agbodekhe, Montana Carlozo, Dinis Abranches, Kyla Jones, Alexander Dowling, Edward Maginn
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-n9gpr
 
Subject: Chemistry
,
Working Paper
, Title:

Bicyclo[1.1.1]pentane Ketones via Friedel-Crafts Acylation

, Authors: Karolina Urbanska, Freya Ritterling, Brendan Twamley, Oliver Cseh, Valentina Levchenko, Vasyl Ripenko, Pavel K. Mykhailiuk, Mathias Senge
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-74k3l
 
Subject: Chemistry
,
Working Paper
, Title:

Low-Dimensional AgTePh Disordered Aggregation Versus Directed Coalescence for Shortwave-IR to Visible Semiconductors

, Authors: Lewis Nguyen, Riley Zupnick, Quynh Vo Truong, Timothy Atallah
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-pw24p-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Unveiling the Interplay Between Crystallisation Process Models and Data: Development of a Diagnostic Tool

, Authors: Mohammad Yousuf Zaman, Giovanni Maria Maggioni, Ashwin Kumar Rajagopalan
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-g6lb0
 
Subject: Chemistry
,
Working Paper
, Title:

LLM-Guided Ligand Design for Controlling Nanoscopic Morphology of CsPbBr3 Perovskite Nanocrystals

, Authors: Sheryl L. Sanchez, Yein Kim, Addis S. Fuhr, Tatenda Kanyowa, Austin C. Houston, Narges Mokhtarinori, Astita Dubey, Jordan Marshall, Alexander Puretzky, Gerd Duscher, Sergei V. Kalinin, Jonghee Yang, Mahshid Ahmadi
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-jpp14
 
Subject: Chemistry
,
Working Paper
, Title:

Strain-induced interlayer interactions can boost circularly polarized luminescence in chiral hybrid halide perovskites

, Authors: Adriana Pietropaolo, Mariagrazia Fortino, Sascha Feldmann, Alessandro Mattoni
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-vwrmq-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Agglomeration during reactive extrusion of particle-based biomass pellets

, Authors: Richard T. Benders, Menno Thomas, Thomas M.M. Bastiaansen, Jasper van der Gucht, Joshua A. Dijksman
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-5dmpf
 
Subject: Chemistry
,
Working Paper
, Title:

Nanoscale Mapping of Spatial Fluctuations in Oxygen Redox Activity within a Single Particle of Li-rich Layered Oxide

, Authors: Mitsunori Kitta, Mitsuharu Tabuchi, Daisuke Asakura, Toyoki Okumura, Satoshi Uchida
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-cvrbb
 
Subject: Chemistry
,
Working Paper
, Title:

Critical Assessment of Curvature-Driven Surface-Hopping Algorithms

, Authors: Tomas Jira, Jiri Janos, Petr Slavicek
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-vj8gq
 
Subject: Chemistry
,
Working Paper
, Title:

Sequential Cation Exchange in InP Magic-Sized Clusters

, Authors: Emma Coester, Dylan Ladd, Helen Larson, Samantha Harvey, Soren Sandeno, Michael Toney, Brandi Cossairt
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-hmdnm
 
Subject: Chemistry
,
Working Paper
, Title:

Leveraging Molecular Mechanics with the uESE Continuum Solvation Model for Efficient Solvation Free Energy Prediction: Impact of Conformation and Extensive Validation

, Authors: Andrew Paluch, Jeffrey Ethier, Vikas Varshney
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-3p5rr-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Electrochemical Dehydration of Sulfonic Acids to their Anhydrides

, Authors: Enrico Lunghi, Johannes Schneider, Annemijn van Koten, Siegfried Waldvogel
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-wm3z6
 
Subject: Chemistry
,
Working Paper
, Title:

Effect of surface structure on the adsorption and conformation of an amyloidogenic peptide

, Authors: Martin Fitzpatrick, David Cheung
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-qx8x6
 
Subject: Chemistry
,
Working Paper
, Title:

Multivariable Design of a Minimalist Conjugated Polymer Nanoparticle with Bright NIR-II Emission

, Authors: Nikita Gill, Robert Posey, Brenda Alfaro, Helena Garza, Jacquelyn Tran, Kazi Mahmud, Annemarie Fritz, Tahamida Oyshi, Indrajit Srivastava, Ulrich Bickel, Joshua Tropp
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-h942k
 
Subject: Chemistry
,
Working Paper
, Title:

Batch Diagnosis of Batteries within One Second

, Authors: Shangwei Zhou, Wenjia Du, Paul R Shearing, Bastian Mager, Thomas Miller, Rhodri Jervis
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-0h02k-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Computational Design of Pt-M (M = Au, Ir, Pd, Rh, and Ru) Binary Alloys for Enhanced Ammonia Oxidation Electrocatalysis

, Authors: Brendan J. R. Laframboise, Julia Coveny, Jingwen Zhou, Leanne D. Chen
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-33zzx
 
Subject: Chemistry
,
Working Paper
, Title:

Force Governs Product Diversity in the Mechanochemical Reactivity of Triprismane

, Authors: Ankita Das, Chandralekha Hajra, Ayan Datta
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-l2zrx
 
Subject: Chemistry
,
Working Paper
, Title:

DeepKa Protein pKa Database: Identifying pH Dependency in Protein Data Bank

, Authors: Xiangxiang Lu, Jiawen Sun, Fangfang Luo, Zhitao Cai, Shubin Su, Yandong Huang
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-dc1dq
 
Subject: Chemistry
,
Working Paper
, Title:

First Total Synthesis of Kikai-Island Polybrominated C3’-N1 Bisindole Alkaloid by Directed Metalation Strategy

, Authors: Keisuke Tokushige, Takumi Abe
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-88lf3
 
Subject: Chemistry
,
Working Paper
, Title:

CO2 Adsorption Enhancement in MOF-808 via a Highly Efficient Amine Incorporation

, Authors: Patrick F. Muldoon, Samir Budhathoki, Ali K. Sekizkardes, Zoe M. Soilis, Nathaniel L. Rosi, Dan C. Sorescu, Janice A. Steckel
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-rnr8c
 
Subject: Chemistry
,
Working Paper
, Title:

Molecular Dynamics of the Ultrafast Excited-State Proton Transfer of the Super-Photoacid NM7HQ+ to the Aprotic Solvent DMSO

, Authors: Niklas Sülzner, Rafael Souza Mattos, Mario Barbatti
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-90jkg
 
Subject: Chemistry
,
Working Paper
, Title:

Modeling Single-Crystal Electrodes as a Network of Primary Particles

, Authors: Pierfrancesco Ombrini, Shakul Pathak, Dimitrios Ntagkras, Santosh K. Pal, Pranav Karanth, Fokko Mulder, Marnix Wagemaker, Martin Z. Bazant, Alexandros Vasileiadis
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-80lsd
 
Subject: Chemistry
,
Working Paper
, Title:

Highly-conductive irreducible electrolytes for next generation low-potential anodes

, Authors: Mengfu Tu, Victor Landgraf, Wenxuan Zhao, Zhu Cheng, Theodosios Famprikis, Xuehang Wang, Swapna Ganapathy, Marnix Wagemaker
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-rvccf
 
Subject: Chemistry
,
Working Paper
, Title:

Plasmon-mediated Functionalization of Colloidal Gold Nanoparticles through Reductive Grafting of Diazonium Salts under Pulsed Laser Irradiation

, Authors: Bryan Gosselin, Maurice Retout, Jérôme Tisaun, Claire Mangeney, Cécile Moucheron, Gilles Bruylants, Ivan Jabin
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-3xk52-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Dispensing Small Scale Solids Using Chemical-Coated Beads for Solid Form Screening

, Authors: Jiantao Meng, Chengang Zhou, Lei Yin, Jian Chen, Junwei Xi, Chen Chen, Ting Cai, Yue Gui
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-z69ql
 
Subject: Chemistry
,
Working Paper
, Title:

Synthesis of unique 1,2-diazepine-fused b-lactams via Staudinger-type [2+2] cyclization

, Authors: Jules God--Carles, Flavien Bourdreux, Aurélie Damond, Jérôme Marrot, Xavier Moreau, Clément Ghiazza
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-g5lrr
 
Subject: Chemistry
,
Working Paper
, Title:

Making and un-making poly(trisulfides) with light: precise regulation of radical concentrations via pulsed LED irradiation

, Authors: Thomas P. Nicholls, Jasmine M. M. Pople, Madison R. Harvey, Harshal D. Patel, Abigail K. Mann, Samuel J. Tonkin, James D. Randall, Y. Athulya Wickramasingha, Jiao Yu J. Wang, Johnathon C. Robertson, Le Nhan Pham, Jason R. Gascooke, Luke C. Henderson, Christopher T. Gibson, Witold M. Bloch, Sara J. Fraser-Miller, Darryl B. Jones, Zhongfan Jia, Michelle L. Coote, Alex C. Bissember, Justin M. Chalker
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-86tnq
 
Subject: Chemistry
,
Working Paper
, Title:

Strategies Towards Standardizing Calibration Methods for Magnetic Particle Imaging (MPI) Signal Quantification: Solution vs. Cellular Environments

, Authors: Elena Ureña Horno, Mahon L Maguire, Serbay Ozkan, Liam O'Brien, Patricia Murray, Harish Poptani, Marco Giardiello
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-b5qcn
 
Subject: Chemistry
,
Working Paper
, Title:

Fundamental Study of Density Functional Theory Applied to Triplet State Reactivity: Introduction of the TRIP50 Dataset

, Authors: William Hughes, Mihai Popescu, Robert Paton
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-zfrhn
 
Subject: Chemistry
,
Working Paper
, Title:

Tracking dendritic growth in hydrogen-based hematite reduction via computer vision

, Authors: Maycon Meier, Ram Krushna Mohanta, Yuri Korobeinikov, Noemi Leick, Hariswaran Sitaraman, Sridhar Seetharaman, Kumar Ankit
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-1dg68
 
Subject: Chemistry
,
Review
, Title:

Harnessing Electrogenerated Bases for Sustainable Organic Transformations

, Authors: Najoua Sbei, Sadia Rani, Seyfeddine Rahali, Samina Aslam, Tomas Hardwick, Nisar Ahmed
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-5m5zt
 
Subject: Chemistry
,
Working Paper
, Title:

Electrochemical Performance and Corrosion Resistance of 316 Stainless Steel in Simulated Wastewater with Complex Ionic Composition

, Authors: Mansour Toorani, Sana Heydarian, Damilola Daramola
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-9npbf
 
Subject: Chemistry
,
Working Paper
, Title:

First Principles Identification of Active Sites in Heterogeneous Catalysis: A Case Study on ZnxCryOz for Syngas Conversion

, Authors: Yulan Han, Jiayan Xu, Chenyu Wu, Xiran Cheng, Wenbo Xie, Xiulian Pan, Xinhe Bao, Peijun Hu
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-l26zx
 
Subject: Chemistry
,
Working Paper
, Title:

Explainable Random Forest Predictions of Polyester Biodegradability Using High-Throughput Biodegradation Data

, Authors: Philippa Jacob, Madeleine Parker, Daniel Keddie, Vincenzo Taresco, Steven Howdle, Jonathan Hirst
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-11x8c
 
Subject: Chemistry
,
Working Paper
, Title:

Oxygen Isotope Analyses of Phosphate and Organophosphorus Compounds by Electrospray Ionization Orbitrap Mass Spectrometry

, Authors: Nora M. Bernet, Cleo Soldini, Timo M. O. Felder, Kristyna Lapcikova, Cajetan Neubauer, Wendy L. Queen, Ralf Kägi, Federica Tamburini, Thomas B. Hofstetter
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-cz6st
 
Subject: Chemistry
,
Working Paper
, Title:

Synchrotron X-ray Mapping of Xenon Sorption in Carbon Ink on Papyrus

, Authors: Hannes Hoffmann, Tobias Arlt, André Hilger, Dirk Wallacher, Ingo Manke
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-x4zvc
 
Subject: Chemistry
,
Working Paper
, Title:

Hydrogen driven reduction of DRI-grade iron ore above 1500 °C: a “melt-then-reduce” approach

, Authors: Ram Krushna Mohanta, Dallin Fisher, Yuri Korobeinikov, Qijun Hong, Noemi Leick, Sridhar Seetharaman
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-chqng
 
Subject: Chemistry
,
Working Paper
, Title:

Aldehyde hydrosilylation with ethylzinc complexes of bulky β-thioketiminate ligands

, Authors: Jamie Allen, Samuel J. H. Gaughan, Kuldip Singh, Tobias Krämer, Alexander F. R. Kilpatrick
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-89qzp-v2
 
Subject: Chemistry
,
Review
, Title:

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

, Authors: Stephen Fuller, Evalyn Wilber, Susan Moseley, Kent Zheng
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-xnm59-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Structure-Property Relationship of Ring Opening Energies in Mono and Polycycloalkanes for Aviation Fuel

, Authors: Evan M. Griffin, Faihim Ahmed, Md Nawshad Arslan Islam, Jaeyoung Cho
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-zszh0
 
Subject: Chemistry
,
Working Paper
, Title:

Strongly vs weakly associating anions: Transport-structure relationship in LiTFSI-LiNO3 electrolytes

, Authors: Ervin Rems, Tim Šlosar, Sara Drvarič Talian, Matej Huš, Robert Dominko, ALESSANDRA SERVA
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-mcvwf
 
Subject: Chemistry
,
Working Paper
, Title:

Chirality induced spin selectivity suppresses competing hydrogen evolution during electrochemical CO2 reduction

, Authors: Jeiwan Tan, Jacob L Shelton, Demelza Wright, Md Azimul Haque, Simran S Saund, Debjit Ghoshal, Trung H Le, Yifan Dong, Michelle A Smeaton, Katherine L Jungjohann, Elisa M Miller, Matthew C Beard, Nathan R Neale, Jao van de Lagemaat
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-6kcl4
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Emma Gogarnoiu, Melissa Griffin, Ajay Bansode, Joshua Paolillo, Joseph Bergen, Marvin Parasram
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-jgr1s-v3
 
Subject: Chemistry
,
Working Paper
, Title:

Modulating Nanoparticle-Surface Interactions at Liquid-Solid Interfaces via Ion Screening in Liquid-Phase TEM

, Authors: Isabel Panicker, Zain Shabeeb, Cory Hargus, Vida Jamali
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-60c5k
 
Subject: Chemistry
,
Working Paper
, Title:

Theoretical Investigation of Char Formation from Polymeric Ablative Materials for Spacecraft Thermal Protection Systems

, Authors: René D. Boisseau Gomez, Jesus A. Anaya, Jaeyoung Cho
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-3q97s
 
Subject: Chemistry
,
Working Paper
, Title:

Deaminative 1,n-Difunctionalization of Alkenes Via Controlled Chain Walking

, Authors: Nicholas T. Wodzenski Jr., Mandapati Bhargava Reddy, Raj Debnath, Quinton J. Bruch
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-x6k7h
 
Subject: Chemistry
,
Working Paper
, Title:

Phenylamine-1,2-Dioxetanes: Superior Class of Chemiluminescent Luminophores for Aqueous Sensing and Bioimaging

, Authors: Maya David, Thomas Leirikh, Tal Kopp, Doron Shabat
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-crj7n
 
Subject: Chemistry
,
Working Paper
, Title:

Computational Study of Entangled Two-Photon Absorption in Organic Dyes

, Authors: David Graupner, Matthias Kizmann, Hari Kumar Yadalam, Raju Bhai KC, Duncan Ryan, Shaul Mukamel, James Werner, Nikita Fedik, Sergei Tretiak
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-ztzl6
 
Subject: Chemistry
,
Working Paper
, Title:

Programming Hydrogel Mechanics via Sequence-Controlled Polymerization using Peptide Self-assembly

, Authors: Abolfazl Moghaddam, Maahi Zaman, Sz-Chian Liou, E. Thomas Pashuck
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-hs674
 
Subject: Chemistry
,
Working Paper
, Title:

Theoretical Kinetic Modeling of Preceramic Polymer Pyrolysis to Silicon Carbide

, Authors: Jesus A. Anaya, Md Razaul Karim, Alejandra G. Castellanos, Yirong Lin, Jaeyoung Cho
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-sxjs6
 
Subject: Chemistry
,
Working Paper
, Title:

How Surface Functionalization Controls Confined Electrolyte Structure and Dynamics at Graphene Interfaces

, Authors: Lyndon Hess, Nhi Nguyen, Anthony Dee, Anant Gupta, Zachary Kwon, Shuwen Yue
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.26434/chemrxiv-2025-95l4x
 
Subject: Economics
,
Working Paper
, Title:

RECOMMENDATION FOR A NATIONAL CARBON PRICING MECHANISM: The Hybrid Upstream-Downstream Model

, Authors: MUHAMMAD SUKRI BIN RAMLI
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.33774/coe-2025-b79xj
 
Subject: Law
,
Working Paper
, Title:

REGIONAL AND ENERGY POLICY CHALLENGES Competitive and Sustainable Regional Transformation

, Authors: Edit Knoll-Csete, Zsolt Menyhárt
Version undefined posted 17 July 2025
Posted
Jul 17, 2025
10.33774/coe-2025-2p21t-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Coarse-Grained Physics-based Modelling for Tape Casting of Fuel-Electrode Supports in Solid Oxide Cells

, Authors: Tan Le-Dinh, Mohammed Alabdali, Franco M. Zanotto, Hartmut Schlenz, Norbert H. Menzler, Olivier Guillon, Alejandro A. Franco
Version undefined posted 18 July 2025
Posted
Jul 18, 2025
10.26434/chemrxiv-2025-wb05t
 
Subject: Physics and Astronomy
,
Working Paper
, Title:

The Abdeslam Atomic Motion Law (AAML): A Structural Resolution of the Fine-Structure Constant

, Authors: Abdeslam Aabidi El Moussati
Version undefined posted 18 July 2025
Posted
Jul 18, 2025
10.33774/coe-2025-77qs4-v2
 
Subject: Mathematics
,
Working Paper
, Title:

PARTIAL SUMS OF THE 3X+1 ACCUMULATION TERM

, Authors: Sebastien Riche
Version undefined posted 18 July 2025
Posted
Jul 18, 2025
10.33774/coe-2025-f00x5-v3
 
Subject: Earth and Environmental Sciences
,
Working Paper
, Title:

Optimizing Environmental Sensor Data for Predicting Temperature and Humidity Modification of LSTM Models

, Authors: Srinivas Gollapudi
Version undefined posted 18 July 2025
Posted
Jul 18, 2025
10.33774/coe-2025-h08ml
 
Subject: Materials Science
,
Working Paper
, Title:

Innovations in Sustainable Marine Antibiofouling Solutions: A Review of Current Strategies and Future Directions

, Authors: Shaylyn Lewis, Tony Walker, Martin Mkandawire, Ken Oakes
Version undefined posted 18 July 2025
Posted
Jul 18, 2025
10.33774/coe-2025-gtkws
 
Subject: Chemistry
,
Review
, Title:

Advancements in Programmable Hydrogels: Synthesis, Characterization, and Their Applications in Medicine

, Authors: souad Tayane, Jaafar GABER, Lotfi M'hamdi, Bochra Bejaoui, Naceur M'Hamedi
Version undefined posted 18 July 2025
Posted
Jul 18, 2025
10.26434/chemrxiv-2025-vg2qg
 
Subject: Chemistry
,
Working Paper
, Title:

Holistic, literature-informed critical mineral life cycle assessment guidelines: an essential foundation for the energy transition

, Authors: Jenna Trost, Jennifer Dunn, Kimberly Marion Suiseeya
Version undefined posted 18 July 2025
Posted
Jul 18, 2025
10.26434/chemrxiv-2025-vvfzs-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Deep Residual Learning for Molecular Force Fields

, Authors: Xinyu Jiang, Mingan Chen, Duanhua Cao, Jie Yu, Runze Zhang, Zunyun Fu, Zhehuan Fan, Jiacheng Xiong, Xutong Li, Xiaomin Luo, Dan Teng, Mingyue Zheng
Version undefined posted 18 July 2025
Posted
Jul 18, 2025
10.26434/chemrxiv-2025-003lg-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Effect of Shear Flow and Precursor Polymer Design on Single-Chain Nanoparticle Formation

, Authors: Matthew Chertok, Howard Stone, Michael Webb
Version undefined posted 18 July 2025
Posted
Jul 18, 2025
10.26434/chemrxiv-2025-sr2np
 
Subject: Chemistry
,
Working Paper
, Title:

Practical Atmospheric Photochemical Kinetics for Undergraduate Teaching and Research

, Authors: James D'Souza Metcalf, Ruth Winkless, Stuart C. Smith, Andrew R. Rickard, Terry J. Dillon
Version undefined posted 18 July 2025
Posted
Jul 18, 2025
10.26434/chemrxiv-2025-l5rgh-v2
 
Subject: Chemistry
,
Review
, Title:

Sonochemistry and Sonocatalysis: Current Progress, Existing Limitations, and Future Opportunities in Sustainable Chemistry

, Authors: Quang Thang Trinh, Nicholas Golio, Yuran Cheng, Haotian Cha, Kin Un Tai, Lingxi Ouyang, Jun Zhao, Tuan Sang Tran, Tuan-Khoa Nguyen, Jun Zhang, Hongjie An, Zuojun Wei, Francois Jerome, Prince Nana Amaniampong, Nam-Trung Nguyen
Version undefined posted 18 July 2025
Posted
Jul 18, 2025
10.26434/chemrxiv-2024-b05bz-v2
 
Subject: Chemistry
,
Working Paper
, Title:

A First-Principles Study of the Reactivity and Layer-Dependent Properties of Phosphorene

, Authors: Saba Abdul Shakoor, Michael Nolan
Version undefined posted 18 July 2025
Posted
Jul 18, 2025
10.26434/chemrxiv-2025-s74qp
 
Subject: Chemistry
,
Working Paper
, Title:

Equilibration of ion distribution at polymer/ceramic interfaces

, Authors: Melania Kozdra, Laura Hölzer, Daniel Brandell, Andreas Heuer
Version undefined posted 18 July 2025
Posted
Jul 18, 2025
10.26434/chemrxiv-2025-8drn4
 
Subject: Chemistry
,
Working Paper
, Title:

Quantitative exposomics targeting over 200 toxicants and key biomarkers at the picomole level

, Authors: Yunyun Gu, Max Lennart Feuerstein, Dillon T Lloyd, Chirag J Patel, Caroline Helen Johnson, Benedikt Warth
Version undefined posted 18 July 2025
Posted
Jul 18, 2025
10.26434/chemrxiv-2025-sb0nl-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Chemical Choreography at the Mn Oxide Interface: Protein Association Modulates Glyphosate Bonding Configurations and Favors the AMPA Oxidation Pathway

, Authors: Behrooz Azimzadeh, Carmen Enid Martínez
Version undefined posted 18 July 2025
Posted
Jul 18, 2025
10.26434/chemrxiv-2024-jp1qd-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Urban Soil Contamination by Current-Use Pesticides and Their Transformation Products: Insights from Targeted Analysis and Suspect Screening

, Authors: Sujitha Matta, Tamalika Saha, Tierney Shaible, Glen Hood, Scott Burdick, Zhijiang Lu
Version undefined posted 18 July 2025
Posted
Jul 18, 2025
10.26434/chemrxiv-2025-pv4vq-v2
 
Subject: Chemistry
,
Working Paper
, Title:

HEAT-UP: Design of Polymeric Binder for Green Solid Propellant using Graph Neural Networks

, Authors: Victor M Bonilla, Emilio Arreola, René D. Boisseau Gomez, Jesus A. Anaya, Chintalapalle V. Ramana, Evgeny Shafirovich, Jaeyoung Cho
Version undefined posted 18 July 2025
Posted
Jul 18, 2025
10.26434/chemrxiv-2025-nsf8f
 
Subject: Chemistry
,
Working Paper
, Title:

Investigation of the Effect of Framework Flexibility on CO2 Adsorption in SIFSIX-3-Cu using a Machine Learned Force Field

, Authors: John M. Findley, Laine Roper, David Sholl, Janice A. Steckel
Version undefined posted 18 July 2025
Posted
Jul 18, 2025
10.26434/chemrxiv-2025-cvk0n
 
Subject: Chemistry
,
Working Paper
, Title:

IntelliSpec: A Novel Portable and Economical Spectrophotometric System for Analytical Applications in Fieldwork and Educational Contexts

, Authors: Sanjay Ganapathy, Aaryan Virk
Version undefined posted 18 July 2025
Posted
Jul 18, 2025
10.26434/chemrxiv-2025-3bhv6
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Carlos Nieto-Draghi, Theodorus De Bruin, Kateryna Voronetska
Version undefined posted 18 July 2025
Posted
Jul 18, 2025
10.26434/chemrxiv-2025-vm9n2-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Isotropically conducting tetraaryl osmium(IV), silane, and methane molecular wire junctions

, Authors: Luana Zagami, Cynthia Avedian, Mukund Sharma, Andrew Fraire, Clarissa Olivar, Thomas Czyszczon-Burton, Daniel Hernangómez-Pérez, Michael Inkpen
Version undefined posted 18 July 2025
Posted
Jul 18, 2025
10.26434/chemrxiv-2025-cjj3v-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Twisted Host–Guest Systems Exhibit Superamplification of Asymmetry via Coupled Allosteric and Conformational Cooperativity

, Authors: Nozomu Suzuki, Kazuya Miyata, Yudai Ono, Yutaro Yamasaki, Takeharu Haino
Version undefined posted 18 July 2025
Posted
Jul 18, 2025
10.26434/chemrxiv-2025-1cl2b-v2
 
Subject: Economics
,
Working Paper
, Title:

Weaponizing Sovereignty Against Crypto: Türkiye’s Post-COVID Defense of the Lira in an Age of Decentralized Finance

, Authors: Farnam Rami
Version undefined posted 19 July 2025
Posted
Jul 19, 2025
10.33774/coe-2025-wjjv3
 
Subject: Economics
,
Working Paper
, Title:

Inflation Stability and Foreign Investment: A Stochastic Policy Approach in a Hyperinflationary Context—Evidence from Zimbabwe

, Authors: houssam boughabi
Version undefined posted 20 July 2025
Posted
Jul 20, 2025
10.33774/coe-2025-tv0tm
 
Subject: Physics and Astronomy
,
Working Paper
, Title:

Photon Absorption and Emission via Vibrational Mismatch in Open--Closed String Dynamics: A Worldsheet-Level Mechanism for Light-Matter Coupling

, Authors: Vichar Shiwhare
Version undefined posted 20 July 2025
Posted
Jul 20, 2025
10.33774/coe-2025-zbcf8
 
Subject: Mathematics
,
Working Paper
, Title:

Quantum Corrections and Finite Gribov Uniqueness in a Non-local Gauge Theory: An Essential Addendum to the Proof of the Yang-Mills Mass Gap

, Authors: Yuta Agawa
Version undefined posted 20 July 2025
Posted
Jul 20, 2025
10.33774/coe-2025-3jmcf-v2
 
Subject: Mathematics
,
Working Paper
, Title:

Fermat' s Last Theorem

, Authors: Taha Muhammad
Version undefined posted 20 July 2025
Posted
Jul 20, 2025
10.33774/coe-2024-4sxmw-v6
 
Subject: Chemistry
,
Working Paper
, Title:

Reaction of Nicardipine with Nitrous Acid Produces Nicardipine Pyridine Analog and Nicardipine Oxime Derivatives, rather than N-Nitroso Nicardipine

, Authors: Lewei Zheng, Feifei Chen, Qiyun Yong, Zhifeng Zhang, Jicheng Zhang, ZhiRong Ge, Anping Tao, Luning Huang, Wenpin Hu, Yang Han, Wenbin Chen, Min Li
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.26434/chemrxiv-2025-r99xj
 
Subject: Chemistry
,
Working Paper
, Title:

Low-Cost Mechanism-Informed Features Enable Transferable Enantioselectivity Predictions from Sparse Data

, Authors: Simone Gallarati, Erin M. Bucci, Abigail G. Doyle, Matthew S. Sigman
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.26434/chemrxiv-2025-f5ddv
 
Subject: Chemistry
,
Working Paper
, Title:

4f-intermediate valence in an ytterbium–bipyridine coordination solid

, Authors: Evgeniia Luneva, Maja A. Dunstan, Frédéric Aribot, Nathan J. Yutronkie, Joseph E. McPeak, Andrei Rogalev, Grégory Nocton, Kasper S. Pedersen
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.26434/chemrxiv-2025-j7307
 
Subject: Chemistry
,
Working Paper
, Title:

Swimming Upstream - Photocatalytic Depolymerization of Lignosulfonate in Seawater

, Authors: Nele Petersen, Silvia Carlotto, Björn Beele, Marcella Frauscher, Raphaela Süß, Pascal Olschowski, Girolamo Casella, Adam Slabon, Bruno Vinicius Manzolli Rodrigues
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.26434/chemrxiv-2025-sqg0v
 
Subject: Chemistry
,
Working Paper
, Title:

Engineering Paramagnetic Spin Centers in Metal-Free Organic Frameworks

, Authors: Amiya Paul, Mohammed Zahid Malik, Raja Ghosh
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.26434/chemrxiv-2025-hn0gf
 
Subject: Chemistry
,
Working Paper
, Title:

15N NMR Signal Amplification by Reversible Exchange of [15N3]Ornidazole Antibiotic

, Authors: Anna P. Yi, Nikita V. Chukanov, Mohammad S. H. Kabir, Alexandra I. Trepakova, Eduard Y. Chekmenev, Oleg G. Salnikov, Igor V. Koptyug
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.26434/chemrxiv-2025-8b3d5
 
Subject: Chemistry
,
Working Paper
, Title:

Size and Geometry Impact the Chiroptical Properties of Double Nanohoops

, Authors: Philipp Seitz, Luisa Rzesny, Darleen Busse, Xiaoshuang Xiang, Mathias Hermann, Lilian Estaque, Grégory Pieters, Birgit Esser
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.26434/chemrxiv-2025-cc8j4
 
Subject: Chemistry
,
Working Paper
, Title:

Removing t1-noise in DNP-enhanced NMR at natural isotopic abundance using two-spin order filter

, Authors: Quentin Reynard--Feytis, Subhradip Paul, Sabine Hediger, Gaël De Paëpe
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.26434/chemrxiv-2025-rwn51
 
Subject: Chemistry
,
Working Paper
, Title:

ExpBDE54: A Slim Experimental Benchmark for Exploring the Pareto Frontier of Bond-Dissociation-Enthalpy-Prediction Methods

, Authors: Jonathon Vandezande, Corin Wagen
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.26434/chemrxiv-2025-4s082
 
Subject: Chemistry
,
Working Paper
, Title:

How the Discreteness of the Periodic Table Undermines Machine Learning Predictions

, Authors: Zhibo Wang, Alexander Davis, Rajarshi Dutta, Kanishk Yadav, Ihor Neporozhnii, Oleksandr Voznyy
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.26434/chemrxiv-2025-vj4fk
 
Subject: Chemistry
,
Working Paper
, Title:

Programmable Microscale Actuation of Hydrogels with Tunable Response via Printing on Particles

, Authors: Xueting Shen, Se-Hyeong Jung, Nick Stauffer, Steven van Kesteren, Lucio Isa
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.26434/chemrxiv-2025-v2qsg
 
Subject: Medicine (excluding clinical)
,
Working Paper
, Title:

Eating Disorders and Associated Risk Factors Among Youth in The Eastern Province, Saudi Arabia: A Call for Policy Action

, Authors: Deema AL Shawan, Shahad Alshammari, Raghad AlHotheyfa, Nadeen Alshehri, Shrifah Alkhalaf, Salma Almulla, Muath Almoslem
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.33774/coe-2025-vtzpl
 
Subject: Chemistry
,
Working Paper
, Title:

Fluorinated Carnitine Derivatives as Tools to Visualise Carnitine Transport and Metabolism

, Authors: Richard Edwards, Ella-May Hards, Sofia dos Santos, Hannah Greenwood, Madeleine George, Andrea Emanuelli, Muhammet Tanc, Thomas Ekykn, Timothy Witney
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.26434/chemrxiv-2025-62cpk
 
Subject: Chemistry
,
Working Paper
, Title:

Electrochemical Production of >1 M Acid and Base from Neutral Salt at High Current Density and Low Energy Demand

, Authors: J. Gage Wright, Matthew Kanan
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.26434/chemrxiv-2025-cphsr
 
Subject: Chemistry
,
Working Paper
, Title:

Redesigning Fluoroquinolones: A Hybrid Strategy to Reduce Cardiotoxicity and Enable Neuroprotective Repurposing

, Authors: Hassa Iftikhar
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.26434/chemrxiv-2025-9gxb1
 
Subject: Chemistry
,
Working Paper
, Title:

Hydrogen-driven, ATP-dependent biocatalytic reduction of carboxylic acids under non-explosive conditions

, Authors: Marianna Karava, Qian Lang, Elske van der Pol, Margit Winkler, Robert Kourist
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.26434/chemrxiv-2025-hsv5c
 
Subject: Physics and Astronomy
,
Working Paper
, Title:

The seven-dimensional universe

, Authors: Sasidhar Kesanasetty
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.33774/coe-2022-68929-v57
 
Subject: Physics and Astronomy
,
Working Paper
, Title:

PandaX-4T Dark Matter WIMPs Are Probably Bound States of Dirac Magnetic Monopoles

, Authors: Rainer Kühne
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.33774/coe-2025-c3mk2
 
Subject: Chemistry
,
Working Paper
, Title:

DeBERTa-Based SMILES Encoders for ADMET-Aware Drug Design

, Authors: Jong hyeon Lim, Myounwoo Kim, Youngmahn Han, Jin Yong Lee
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.26434/chemrxiv-2025-j5twb
 
Subject: Physics and Astronomy
,
Working Paper
, Title:

On the Transitional Character and Regularity of Planetary Abiogenesis

, Authors: Serge Dolgikh
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.33774/coe-2025-d41r1
 
Subject: Engineering
,
Working Paper
, Title:

Review and Evolution of Ground Effect Flight Transit Vehicles (GEFT)

, Authors: Adam Suppes, Galen Suppes
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.33774/coe-2025-sw0l1
 
Subject: Mathematics
,
Working Paper
, Title:

Bounded Solutions of a Complex Differential Equation for the Riemann Hypothesis

, Authors: Walid OUKIL
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.33774/coe-2023-sb63n-v23
 
Subject: Physics and Astronomy
,
Working Paper
, Title:

Dimensional Analysis and Complex Analysis: An Analogy via Singularity Types

, Authors: WEN-XIANG CHEN
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.33774/coe-2025-s38lj
 
Subject: Chemistry
,
Working Paper
, Title:

A Simple Correction for Semi-Empirical Electronic Structure Methods

, Authors: Ivan Ufimtsev, Todd Martinez
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.26434/chemrxiv-2025-6pq6l
 
Subject: Chemistry
,
Working Paper
, Title:

Metal-Free Electrochemical Synthesis of Sulfinamides via Alkyl Radical Addition to the S=N Bond of Sulfinylamines

, Authors: Wei-Yuan Ma, Maorui Zhu, Zenghui Ye, Jian-Xing Xu, Junjie Huang, Xi Zhang, Fengzhi Zhang
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.26434/chemrxiv-2025-76x78
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Brendan D. Paget, Shayne J. Johnston, Henry Lim, Leanne D. Chen
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.26434/chemrxiv-2025-hr16j-v2
 
Subject: Chemistry
,
Working Paper
, Title:

On-surface synthesis of cyclo[20]carbon and cyclo[30]carbon from cyclo[10]carbon

, Authors: Yuan Guo, Yuzhe Yun, Wenzhi Xiang, Guorui Xu, Luye Sun, Wei Xu
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.26434/chemrxiv-2025-3d7l2
 
Subject: Chemistry
,
Working Paper
, Title:

Quantitative Analysis of 2D Polyaramid (2DPA-1) Nanoplatelets and Nanofilms using Transmission Electron Microscopy

, Authors: Xun Gong, Yu-Ming Tu, Zitang Wei, Michelle Quien, Cody Ritt, Michael Strano
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.26434/chemrxiv-2025-0gjmf
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Leo Delage-Laurin, David Reger, Abdusalom Suleymanov, Zachary Nelson, Louis Minion, Steven Kooi, Jochen Brandt, Giuliano Siligardi, Robert Cameron, Jessica Wade, Timothy Swager, Matthew Fuchter
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.26434/chemrxiv-2025-0ft6r-v2
 
Subject: Chemistry
,
Review
, Title:

Sustainable protein extraction from co-products using an integrated bio-inspired process

, Authors: souad Tayane, Jaafar Gaber, Bochra BEJJAOUI, Naceur M'Hamdi
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.26434/chemrxiv-2025-6jrr1
 
Subject: Chemistry
,
Working Paper
, Title:

Deterministic quantum mechanics and heavy-atom tunneling

, Authors: Ralf Büchel, Luis Alvarez, Irmgard Frank
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.26434/chemrxiv-2025-rccjk
 
Subject: Politics and International Relations
,
Working Paper
, Title:

Fighting the Future: Short-Term Investors and Business Opposition to Climate Policy

, Authors: Jared J Finnegan, Jonas Meckling
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.33774/apsa-2025-flxcq
 
Subject: Chemistry
,
Working Paper
, Title:

Supramolecular Host-Guest Complexation Dynamics by Cost-Efficient Electronic Structure Methods

, Authors: Thomas Gasevic, Christoph Plett, Lukas Wittmann, Iago Neira, Carlos Peinador, Marcos D. García, Andreas Hansen
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.26434/chemrxiv-2025-3z07r
 
Subject: Chemistry
,
Working Paper
, Title:

Transferable and Transparent Energy Decomposition-based Machine Learning Models for Computing Accurate Reaction Energetics

, Authors: Carlos R. Jacinto-Mejia, Loriano Storchi, Giovanni Bistoni
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.26434/chemrxiv-2025-tmv00
 
Subject: Chemistry
,
Working Paper
, Title:

Ab Initio Study of Photodissociation and Isomerization Pathways on the Singlet and Triplet Manifolds of 1-Nitropropene

, Authors: Mahesh Gudem, Anirban Hazra
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.26434/chemrxiv-2025-dr4jc
 
Subject: Chemistry
,
Working Paper
, Title:

DeePaTB: A deep learning powerd semi-empirical quantum mechanical method

, Authors: Jin Xiao, Yingfeng Zhang, Bowen Li, Jinzhe Zeng, John Z.H. Zhang, Tong Zhu
Version undefined posted 21 July 2025
Posted
Jul 21, 2025
10.26434/chemrxiv-2025-554jt
 
Subject: Chemistry
,
Working Paper
, Title:

Graph-based prediction of reaction barrier heights with on-the-fly prediction of transition states

, Authors: Johannes Karwounopoulos, Jasper De Landsheere, Leonard Galustian, Tobias Jechtl, Esther Heid
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-w2kgt-v3
 
Subject: Chemistry
,
Working Paper
, Title:

Influence of Levulinoyl Protecting Groups on Glycosylation Stereoselectivity and Glycosyl Cation Structure

, Authors: Niklas Geue, Kim Greis, Sabrina Omoregbee-Leichnitz, Carla Kirschbaum, Chun-Wei Chang, Gerard Meijer, Gert von Helden, Peter H. Seeberger, Kevin Pagel
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-btl95
 
Subject: Chemistry
,
Working Paper
, Title:

Explainable artificial intelligence for materials discovery: application to catalysts for the HER and ORR

, Authors: Valentin Vassilev-Galindo, Javier LLorca
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-kgb3s-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Engineering the substrate scope of the thermostable phenolic acid decarboxylase N31 towards sterically hindered phenolic acids

, Authors: Kristin K.F. Bauer, Sonja Vaupel, Eva Vos, Aron Wanz, Daniel Kracher, Tobias Schöngassner, Lars-Erik Meyer, Jaques Gay, Shina Caroline Lynn Kamerlin, Selin Kara, Robert Kourist
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-frgxt
 
Subject: Chemistry
,
Working Paper
, Title:

Unprecedented selectivity for As(III) in a dimercaptosuccinic acid based Zr-MOF: the role of defects and disorder

, Authors: Timo Markus Oskar Felder, Till Schertenleib, Beatriz Mouriño, Dragos Stoian, Nazanin Taheri, Laura Piveteau, Wei Shi, Emad Oveisi, Wendy Lee Queen
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-mt01f
 
Subject: Chemistry
,
Working Paper
, Title:

Photocatalytic Diverse Synthesis of Transformable SF5-Scaffolds Utilizing SF6

, Authors: Chen-Hui Jiang, Haoran Xu, Yi-Gang Yang, Meng-Meng Zheng, Yue Zhao, Ya-Wen Zuo, Wei-Ran Ren, Shan Zhu, Ruo-Xing Jin, Xiao-Song Xue, Xi-Sheng Wang
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-230kr
 
Subject: Chemistry
,
Working Paper
, Title:

Disentangling first and second sphere effects in iron-sulfur cubanes

, Authors: Liam Grunwald, Katja Csizi, Daniel Klose, Vladimir Pelmenschikov, Martin Clemancey, Hongxin Wang, Micha Weber, Henrik Seng, Yoshitaka Yoda, Daniel Abbott, Patrick Dubourdeaux, Stephen Cramer, Markus Reiher, Geneviève Blondin, Victor Mougel
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-zv4gp-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Spatially Resolved Operando X-ray Diffraction for Mapping Heterogeneities in Li-ion Single-Layer Pouch Cells

, Authors: Ashok S Menon, Stephen WT Price, Muhammad Ans, Nickil Shah, Narayan Simrit Kaur, Pol Sallés, Innes McClelland, Andrew Beale, Simon DM Jacques, Serena A Cussen, Louis Piper
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-kmw23
 
Subject: Chemistry
,
Working Paper
, Title:

A Low-Potential π-Extended Viologen Electron Mediator Results in Increased H2 Production by CpI [FeFe]-Hydrogenase

, Authors: Nils Ostermann, Sophie Webb, Andrea Do Nascimento Henriques, Ross Milton
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-xvpmh
 
Subject: Chemistry
,
Working Paper
, Title:

Pressure-Consistent Iterative Boltzmann Inversion for Coarse-Grained Molecular Dynamics

, Authors: Zheng Yu, Ryan Szukalo, Quinn Gallagher, Michael Webb
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-gz7n9
 
Subject: Chemistry
,
Working Paper
, Title:

Incorporating Polar Oxazolidinones into Polycyclooctadiene via Frontal Ring-Opening Metathesis Polymerization

, Authors: Jazmin Aguilar-Romero, Elizabeth Rogan, Allison Wong, Brandon Hosford, Angela Mosconi, Jessica Lamb
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-br9wv
 
Subject: Chemistry
,
Working Paper
, Title:

TAPAS: Transient Absorption Processing & Analysis Software

, Authors: Philipp Frech, Marcus Scheele
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-4d7fh
 
Subject: Chemistry
,
Working Paper
, Title:

Charge Regulation Effects in Weak Polyelectrolyte Complexation

, Authors: David Beyer, Christian Holm, Zhen-Gang Wang
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-tkcg2-v3
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Olakunle Akinola, Nicholas Borotto
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-c1thl-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Modeling Diffusion in Metal-Organic Frameworks using On-the-fly Probability Enhanced Sampling-based Machine Learning Potentials

, Authors: Sudheesh Kumar Ethirajan, Ambarish R. Kulkarni
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-mg7qj-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Unraveling fundamental activity–stability relationships in rutile oxides

, Authors: Mikael Maraschin, Joseph Gauthier
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-bqm6k
 
Subject: Chemistry
,
Working Paper
, Title:

Rate-Determining Step and Enantioselectivity Divergence in Nonheme Fe Enzyme-Catalyzed Nitrogen Migration: Directed Evolution of Isopenicillin N Synthases for Asymmetric Non-Canonical Amino Acid Synthesis

, Authors: Ken Lin, Liu-Peng Zhao, Shengchun Wang, Huichong Liu, Yu Zhang, Binh Khanh Mai, Peng Liu, Yang Yang
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-bvbtn
 
Subject: Chemistry
,
Working Paper
, Title:

Defect-Driven Polaron Localization in π-Conjugated Systems: The Role of Spatial Correlation and Coulomb Binding

, Authors: Abhradeep Sarkar, Amiya Paul, Raja Ghosh
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-491wk
 
Subject: Chemistry
,
Working Paper
, Title:

Engineering artificial metabolic pathways within live mammalian cells through the integration of enzymes and transition metal cata-lysts

, Authors: Alejandra Vale-Gómez, Alejandro Gutiérrez-González, Leonard Cool, Cristian Vidal, María Tomás-Gamasa, Jose Luis Mascareñas
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-j7ttt
 
Subject: Chemistry
,
Working Paper
, Title:

MorganBERT: Chemical substructure sequences meet language models for property prediction

, Authors: Qing Ke, Junjie Dong
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-67w3z
 
Subject: Chemistry
,
Working Paper
, Title:

From freshwater to marine environments: spatial variation in chemical biodegradation rates applying a modified OECD 309-type experiment

, Authors: Lily M. Weir, Run Tian, Malte Posselt, Jochen F. Mueller, Michael S. McLachlan
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-k8kg8
 
Subject: Chemistry
,
Working Paper
, Title:

Optical Spectroscopic Determination of Photoexcited Small-Polaron Hopping in Transition Metal Oxide Photocatalysts

, Authors: Lei Tian, Michael Sachs, Lucas Verga, Viktoria Kunzelmann, Andreas Kafizas, Ian Sharp, Scott Cushing, Aron Walsh, James Durrant
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-bhf0z
 
Subject: Chemistry
,
Working Paper
, Title:

Optimal Flow and Scaling Laws for Power-Law Fluids in Elliptical Cross-Section Self-Similar Tree-Like Networks

, Authors: Ashish Garg, Himanshu Mishra, Sudip K. Pattanayek
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2024-lc1sz-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Effects of ethylenediamine on the intrinsic photoresponse of PbS quantum dots

, Authors: Patrick Michel, Mario Martin, Jonas Hiller, Marcus Scheele
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-xjdg4
 
Subject: Chemistry
,
Working Paper
, Title:

Biodegradable PBAT@CoFe2O4 Foils as Magnetically Active Photothermal Materials for Smart Surface Heating

, Authors: Emilia Zachanowicz, Anna Tomaszewska, Magdalena Kulpa-Greszta, Dominika Zakutna, Maria Romerowicz-Misielak, Robert Pazik
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-46k18
 
Subject: Chemistry
,
Working Paper
, Title:

Leveraging Data-driven Approach for Sand Production Prediction and Management in Oil and Gas Wells

, Authors: Awwal Oladipupo, Isaac Johnson, Opeyemi Adebayo, Fashanu Theophilus, Kingsley Abhulimen
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-vvtwn-v2
 
Subject: Chemistry
,
Review
, Title:

The Story of Click Chemistry: From Concept to Nobel Prize

, Authors: Leela Laroia
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-mc6w1
 
Subject: Chemistry
,
Working Paper
, Title:

Rational engineering of a pseudaminic acid synthase enzyme enables access to a 3-fluoro sugar with potential as a metabolic inhibitor of motility in bacterial pathogens

, Authors: James Jeffries, Abigail Walklett, Natasha Hatton, Bartosz Kowalski, Tessa Keenan, Lickson Munjoma, Richard Haigh, Christopher Bayliss, Gavin Thomas, Martin Fascione
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-z95rr
 
Subject: Chemistry
,
Working Paper
, Title:

Conformation Mediated Doping in P3HT:F4TCNQ Dimers from Density Functional Theory

, Authors: Archana Verma, Chun-I Wang, Reesa Espera, Vishnu Raghuraman, Nicholas Jackson
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-7cgnm
 
Subject: Chemistry
,
Working Paper
, Title:

Proton-transfer mediated autoionization: A new source of low-energy electrons in water dimers

, Authors: Wael Iskandar, Yi-Siang Wang, Victor A. Suarez, Matthew C. Rohan, Kirk A. Larsen, James Zhong Manis, Travis Severt, Joshua B. Williams, Itzik Ben-Itzhak, Thomas M. Orlando, Joshua S. Kretchmer, Daniel S. Slaughter, Thorsten Weber
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-zsnl0
 
Subject: Chemistry
,
Working Paper
, Title:

Synthesis, Structure and Electrochemistry of Copper Complexes of 6,6'-Bis(2-pyridylsulfanyl)-2,2'-bipyridine

, Authors: Toshi Nagata, Suguru Mano, Hiroto Yoshida
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-k8jhs
 
Subject: Chemistry
,
Working Paper
, Title:

Nonequilibrium ab initio modeling of electrocatalysis

, Authors: Hao Wang, Yongjie Zhang, Kah Meng Yam, Na Guo, Pengfei Ou, chun zhang
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-3rwz8
 
Subject: Chemistry
,
Working Paper
, Title:

Nonadiabatic Dynamics of the Molecular Tully Models with the Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory

, Authors: Haiyi Huang, Juanjuan Zhang, Deping Hu, Ya-Jun Liu
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-cmd6s
 
Subject: Chemistry
,
Review
, Title:

Closing the synthesis gap in computational materials design

, Authors: Hyunsoo Park, Kinga O. Mastej, Panyalak Detrattanawichai, Ryan Nduma, Aron Walsh
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-sbc0c
 
Subject: Chemistry
,
Working Paper
, Title:

Dual pH-Responsive Pseudopeptide: Hydrogelation and Self-Assembly into Single- and Multi-Walled Nanotubes.

, Authors: Arturo Blanco-Gómez, Liliana Barravecchia, Erica Scarel, Rita De Zorzi, Laura Colomina-Alfaro, Antonella Bandiera, Slavko Kralj, Alejandro Vila, Davide Porrelli, Carlos Peinador, Marcos Garcia, Silvia Marchesan
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-h4vwk
 
Subject: Chemistry
,
Working Paper
, Title:

Armstrong’s Exclusion-Zone SASA Formula and Model

, Authors: Dylan Armstrong
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-jtx55
 
Subject: Chemistry
,
Working Paper
, Title:

Energetics of 50 Hz Half Sine Pulsed DC alkaline water electrolysis : outperforms steady DC in the plasma regime but not in the low-voltage regime

, Authors: Raviraj Singh Nehra, Ankit Kumar, Shyam sunder Lakesar, K P Rajeev, Raj Ganesh S. Pala
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-svdtg
 
Subject: Chemistry
,
Working Paper
, Title:

DeePEST-OS: A Generic Machine Learning Potential for Accelerating Transition State Search in Organic Synthesis

, Authors: Kaipai Ren, Kun Tang, Yujing Zhao, Lei Zhang, Jian Du, Qingwei Meng, Qilei Liu
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2025-mzz6w-v2
 
Subject: Chemistry
,
Working Paper
, Title:

Martini 3 coarse-grained models for carbon nanomaterials

, Authors: Roshan Shrestha, Riccardo Alessandri, Martin Vögele, Cecile Hilpert, Paulo Souza, Siewert-Jan Marrink, Luca Monticelli
Version undefined posted 22 July 2025
Posted
Jul 22, 2025
10.26434/chemrxiv-2024-6s1wj-v3
 
Subject: Chemistry
,
Working Paper
, Title:

The Tareq Index (TI): A Novel Graph-Based Descriptor for Inorganic Acids

, Authors: Md Asaduzzaman
Version undefined posted 23 July 2025
Posted
Jul 23, 2025
10.26434/chemrxiv-2025-ls7z3-v2
 
Subject: Chemistry
,
Working Paper
, Title:

How to build machine learning models able to extrapolate from standard to modified peptides

, Authors: Raúl Fernández-Díaz, Rodrigo Ochoa, Thanh Lam Hoang, Vanessa Lopez, Denis Shields
Version undefined posted 23 July 2025
Posted
Jul 23, 2025
10.26434/chemrxiv-2025-ggp8n-v3
 
Subject: Chemistry
,
Working Paper
, Title:

FFLAME: A Fragment-to-Framework Learning Approach for MOF Potentials

, Authors: Xiaoqi Zhang, Yutao Li, Xin Jin, Berend Smit
Version undefined posted 23 July 2025
Posted
Jul 23, 2025
10.26434/chemrxiv-2025-ndw5m
 
Subject: Chemistry
,
Working Paper
, Title:

Polymer Platform for Peroxynitrite Detection Utilizing Benzopyrylium Chemistry

, Authors: Emile Morin, Nanzhi Zang, Ishwaree Datta, Shivshankar Mane, Kyle Brown, Andrea Carlini
Version undefined posted 23 July 2025
Posted
Jul 23, 2025
10.26434/chemrxiv-2025-s4gm0
 
Subject: Chemistry
,
Working Paper
, Title:

Electrochemically induced direct air capture via a redox-mediated aqueous flow system incorporating a solid proton–electron carrier

, Authors: Sheng Xu, Kaiping Zhu, Zhuwen Wei, Gowri Mohandass, Haocheng Sun, Zepeng Chen, Yan Jing
Version undefined posted 23 July 2025
Posted
Jul 23, 2025
10.26434/chemrxiv-2025-ksv3w
 
Subject: Chemistry
,
Working Paper
, Title:

The 2,240-Atom Unit Cell of Pr1.5Mg2.3Zn7.9: An Intergrowth of the Laves and Heusler Structures Illustrating a Mechanism for the Stabilization of Complex Intermetallics

, Authors: Danica Gressel, Leah Garman, Daniel Fredrickson
Version undefined posted 23 July 2025
Posted
Jul 23, 2025
10.26434/chemrxiv-2025-ngr7h
 
Subject: Chemistry
,
Review
, Title:

Extremophiles: Unlocking Bioactive Compounds and Biotechnological Innovation from Life at the Edge

, Authors: Rumiana Tenchov, Qiongqiong Angela Zhou
Version undefined posted 23 July 2025
Posted
Jul 23, 2025
10.26434/chemrxiv-2025-t7lqf
 
Subject: Chemistry
,
Working Paper
, Title:

Enhancement of Antioxidant Activity of Isorosmanol in Aqueous Micellar Solution by a Cysteine Thiol

, Authors: Tomoka Hamasaki, Toshiya Masuda
Version undefined posted 23 July 2025
Posted
Jul 23, 2025
10.26434/chemrxiv-2025-2dfl8
 
Subject: Chemistry
,
Working Paper
, Title:

Dual Ligand-Enabled Nondirected C‒H Olefination of (Hetero)Arenes for the Synthesis of Clickable Derivatives

, Authors: Tommaso Braga, Maria Hergert, Manuel van Gemmeren
Version undefined posted 23 July 2025
Posted
Jul 23, 2025
10.26434/chemrxiv-2025-95pbl
 
Subject: Chemistry
,
Working Paper
, Title:

Light-Activated Metal-dependent Protein Degradation (LAMP-D): A Heterobifunctional Ruthenium(II) Photosensitizer Targeting New Delhi Metallo-β-lactamase 1

, Authors: Lars Stevens-Cullinane, Thomas W Rees, Calum Evans, Po-Yu Ho, Mika Kintzel, Yew Mun Yip, Ruoning Jia, Jonathan Bailey, Eleanor Clifford, Ruqaiya Alam, Sarah Maslen, Stephane Mouilleron, Adrien Pasquier, Ok-Ryul Song, Scott Warchal, Joanna Redmond, Michael Howell, Svend Kjaer, Mark Skehel, Manuel M Müller, Eachan O. Johnson, Maxie M. Roessler, Jeannine Hess
Version undefined posted 23 July 2025
Posted
Jul 23, 2025
10.26434/chemrxiv-2025-jx9jt
 
Subject: Chemistry
,
Working Paper
, Title:

Alkyne Cleavage and Selective Use of the Resulting Fragment as C1 Synthon

, Authors: Yongchun Hu, Zhongjin Zuo, Xinye Xia, Shugen Kuang, Shuangshuang Li, Xinyao Li, Wang Zhou
Version undefined posted 23 July 2025
Posted
Jul 23, 2025
10.26434/chemrxiv-2025-fgb1d
 
Subject: Chemistry
,
Working Paper
, Title:

Synthesis, Redox Chemistry, and Electronic Structures of bis-di(silylamido)silane f- element Complexes

, Authors: Benjamin Réant, S. Genevieve Duggan, John Seed, Pere Miró, Conrad Goodwin
Version undefined posted 23 July 2025
Posted
Jul 23, 2025
10.26434/chemrxiv-2025-4v72t
 
Subject: Chemistry
,
Working Paper
, Title:

Enhanced Volumetric Additive Manufacturing via Reversible Addition-Fragmentation Chain Transfer (RAFT) Polymerization

, Authors: Eduards Krumins, Yaxuan Sun, Long Jiang, Vincenzo Taresco, Daniel Keddie, Ricky D. Wildman, Hayden Taylor, Derek Irvine
Version undefined posted 23 July 2025
Posted
Jul 23, 2025
10.26434/chemrxiv-2025-q9lgn
 
Subject: Chemistry
,
Working Paper
, Title:

Unified Total Synthesis of Phrymarolin And Haedoxan Natural Products

, Authors: Jan Paciorek, Antoine Guy, Alexander Sudau, David Barber, Thomas Magauer
Version undefined posted 23 July 2025
Posted
Jul 23, 2025
10.26434/chemrxiv-2025-t4s4h
 
Subject: Chemistry
,
Working Paper
, Title:

Divide and Correlate: Mapping Electronic Correlations in Proteins via Local Cut-Wise Reconstruction

, Authors: Mostafa Javaheri Moghadam, Rebecca Mulder, Stijn De Baerdemacker
Version undefined posted 23 July 2025
Posted
Jul 23, 2025
10.26434/chemrxiv-2025-2xknx
 
Subject: Chemistry
,
Working Paper
, Title:

Tandem Allosteric Effects of Reactant and Product that Promote Deacetylation Cycles in Sir2

, Authors: Zhen Bai, Duy Tran, Akio Kitao
Version undefined posted 23 July 2025
Posted
Jul 23, 2025
10.26434/chemrxiv-2025-qxpdq
 
Subject: Chemistry
,
Working Paper
, Title:

Replacing the Emblematic Self-Consistent-Field Part in Hartree-Fock-SCF Method with Algebraic Geometry Optimization for One-Determinant Approximation of Ground and Excited States in Molecular Structure Calculations

, Authors: Sandor Kristyan
Version undefined posted 23 July 2025
Posted
Jul 23, 2025
10.26434/chemrxiv-2025-5z50d
 
Subject: Chemistry
,
Working Paper
, Title:

Better understanding the role of a water-in-salt electrolyte for designing a stable, high-performance Zn//organic battery

, Authors: Wenkang Wang, Veronique Balland, Mathieu Branca, Benoît LIMOGES
Version undefined posted 23 July 2025
Posted
Jul 23, 2025
10.26434/chemrxiv-2025-hrb3m
 
Subject: Chemistry
,
Working Paper
, Title:

Efficient AI-supported quantification of network structures in SEM imaged human mucus

, Authors: Yannic Kerkhoff, Hanna Rulff, Paul W. Mönch, Catharina Gutwein, Aditi Loewe, Sara Timm, Ruth M. Urbantat, Kai Ludwig, Rainer Haag, Michael Gradzielski, Marcus A. Mall, Britta Siegmund, Matthias Ochs
Version undefined posted 23 July 2025
Posted
Jul 23, 2025
10.26434/chemrxiv-2025-qz5bj
 
Subject: Chemistry
,
Working Paper
, Title:

Synthesis of M1-MoVBiOx from Metal Oxide Precursors with High Activity for Oxidative Dehydrogenation of Ethane

, Authors: Brendan Troesch, Sonali Thanthrige, Ke Wang, Prashant Deshlahra, Gregory Novotny, Gina Noh, James Hodges
Version undefined posted 23 July 2025
Posted
Jul 23, 2025
10.26434/chemrxiv-2025-51zh8
 
Subject: Chemistry
,
Working Paper
, Title:

Expanding Parameter Space to Enable Low Temperature Synthesis of Crystalline Indium Phosphide Quantum Dots

, Authors: Helen Larson, Grant Dixon, Yuchen Chang, Brandi Cossairt
Version undefined posted 23 July 2025
Posted
Jul 23, 2025
10.26434/chemrxiv-2025-23m9h
 
Subject: Chemistry
,
Working Paper
, Title:

Revealing Li growth modes using X-ray nano-tomography

, Authors: Josef Rizell, Victor Vanpeene, Martina Olsson, Jan Jamroz, Valentin Vinci, Olga Stamati, Julie Villanova, Sandrine Lyonnard, Aleksandar Matic
Version undefined posted 23 July 2025
Posted
Jul 23, 2025
10.26434/chemrxiv-2025-wf4wx
 
Subject: Chemistry
,
Working Paper
, Title:

An ATPγS Recycling Strategy for Practical Biocatalytic Thiophosphorylation

, Authors: Xiangyu Wu, Yu Fu, Hans Renata
Version undefined posted 23 July 2025
Posted
Jul 23, 2025
10.26434/chemrxiv-2025-zt6r9
 
Subject: Chemistry
,
Working Paper
, Title:

Repurposing Inhibitors to Disrupt Thioredoxin Reductase in Cryptosporidium parvum

, Authors: Aditya Hansoty
Version undefined posted 23 July 2025
Posted
Jul 23, 2025
10.26434/chemrxiv-2025-qxkg9
 
Subject: Chemistry
,
Working Paper
, Title:

Design Rule for Phase Engineering of High Energy Density Biphasic Cathodes for Sodium-Ion Batteries

, Authors: Sravan Kumar Bachu, Hugh Smith, Willem Vanmoerkerke, Eric Novak, Anirudh Adavi, Yifan Gao, Hui Zhong, Adrian Hunt, Iradwikanari Waluyo, Jorge Moncada Vivas, Eli Stavitski, Hillary L. Smith, Iwnetim I. Abate
Version undefined posted 23 July 2025
Posted
Jul 23, 2025
10.26434/chemrxiv-2025-lhdkl
 
Subject: Chemistry
,
Working Paper
, Title:

GROLIGFF – GROMOS force field compatible parameters for Heteromolecules

, Authors: Alpeshkumar MALDE
Version undefined posted 23 July 2025
Posted
Jul 23, 2025
10.26434/chemrxiv-2024-m555w-v3
 
Subject: Chemistry
,
Working Paper
, Title:

Photoelectron spectroscopy study on alkyl chain restructuring at the surface of ionic liquid BmImPF6 induced by Argon ion sputtering

, Authors: Akihiko SHIGEMOTO, Tsuyoshi Masuda, Megumi Mori
Version undefined posted 23 July 2025
Posted
Jul 23, 2025
10.26434/chemrxiv-2025-j0t02
 
Subject: Chemistry
,
Working Paper
, Title:

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

, Authors: Jinming Hu, Hassan Nawaz, Yuting Rui, Lijie Chi, Arif Ullah, Pavlo O. Dral
Version undefined posted 23 July 2025
Posted
Jul 23, 2025
10.26434/chemrxiv-2025-gnf13-v3
 
Subject: Chemistry
,
Working Paper
, Title:

Robust Prediction of Protein–Ligand Binding Potency with Multi-Modal Customized Gate Control

, Authors: Bofei Xu, Wenting Tang, Danial Muhammad, Yuqi Yin, Zhirong Liu, Zhaoxi Sun
Version undefined posted 23 July 2025
Posted
Jul 23, 2025
10.26434/chemrxiv-2025-xqmt3
 
Subject: Chemistry
,
Working Paper
, Title:

At-line determination of the enantiomeric excess in multi-component chiral samples using Raman Optical Activity (ROA)

, Authors: Karolina Kwiecień, Piotr Putyra, Agnieszka Kaczor
Version undefined posted 23 July 2025
Posted
Jul 23, 2025
10.26434/chemrxiv-2025-8r8gm
 
Subject: Chemistry
,
Working Paper
, Title:

Implementation of quasiclassical mapping approaches for nonadiabatic molecular dynamics in the PySurf package

, Authors: David Picconi, Maximilian F. S. J. Menger, Elisa Palacino-González, Edison X. Salazar, Shirin Faraji
Version undefined posted 23 July 2025
Posted
Jul 23, 2025
10.26434/chemrxiv-2025-zzs7t-v2
 
Subject: Chemistry
,
Working Paper
, Title:

CO-to-sugars conversion from one-pot-two step electro-organocatalytic process

, Authors: Ajeet Singh, David Martins-Bessa, Julien Bonin, Marc Robert, Sébastien Bontemps
Version undefined posted 23 July 2025
Posted
Jul 23, 2025
10.26434/chemrxiv-2025-t90jm
 
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