Archive | ChemRxiv | Cambridge Open Engage

10.26434/chemrxiv-2024-prw8k-v2

Posted

Feb 03, 2025

Robert-Cristian Raclea, Marius Mewald, Kolby L. White, Mohammad Movassaghi

Total Synthesis of (+)-Hazuntiphylline, (–)-Anhydrohazuntiphyllidine, and (–)-Hazuntiphyllidine

10.26434/chemrxiv-2025-75jk6-v2

Posted

Feb 03, 2025

Mari C. Mañas-Torres, Paola Alletto, Simone Adorinni, Attilio Vargiu, Luis Alvarez de Cienfuegos, Silvia Marchesan

Racemic peptide assembly boosts biocatalysis

10.26434/chemrxiv-2025-0vknv

Posted

Feb 03, 2025

Edgar Olehnovics, Yifei Michelle Liu, Nada Mehio, Ahmad Sheikh, Michael Shirts, Matteo Salvalaglio

Accurate Lattice Free Energies of Packing Polymorphs from Probabilistic Generative Models

10.26434/chemrxiv-2024-1lm95-v3

Posted

Feb 03, 2025

Arun Asundi, Roel Bienenmann, Daniel Broere, Ritimukta Sarangi

X-ray Spectroscopy Characterization of Electronic Structure and Metal-Metal Bonding in Dicobalt Complexes

10.26434/chemrxiv-2024-dmm7x-v2

Posted

Feb 03, 2025

Artiom Skripka, Emory Chan

Unraveling the Myths and Mysteries of Photon Avalanching Nanoparticles

10.26434/chemrxiv-2024-70qxn-v2

Posted

Feb 03, 2025

Daniel Gutiérrez-Martín, Áurea Varela, Almudena Torres-Pardo, María Hernando, Emilio Matesanz, José María González-Calbet, David Portehault, Marina Parras

BaNiO3 electrocatalysts for oxygen evolution reaction: the role of synthetic methods

10.26434/chemrxiv-2024-n8bj6-v2

Posted

Feb 03, 2025

Sofia Kolin, Moritz Marquardt, Gotthold Fläschner, Stefan Naumann, Kristyna Pluhackova

Molecular determinants of solvent nanoseparation by nanoporous carbon materials

10.26434/chemrxiv-2025-0p0zz

Posted

Feb 03, 2025

Greta Charlotte Dahm, Usman Akhtar, Alix Bouvier-Müller, Laura Lim, Fabienne Levi-Acobas, Pierre Nicolas Bizat, Germain Niogret, Julian Tanner, Frédéric Ducongé, Marcel Hollenstein

Probing three-dimensional cyclooctatetraene as nucleobase modification in aptamer selection

10.26434/chemrxiv-2025-cglxw

Posted

Feb 03, 2025

Daniel Biri, Ashwin Kumar Rajagopalan, Marco Mazzotti

Autonomous Control of Crystal Size and Shape in Dense Suspensions via Imaging

10.26434/chemrxiv-2025-ft8mt

Posted

Feb 03, 2025

Chemical Education

Timothy Schwantes, Dylan Medina, Brittney Morgan, Abhinandan Banerjee

Green beginnings: creating an affordable advanced enquiry-based experimental nanochemistry learning module with catalytically active ‘green’ iron oxide nanoparticles (IONPs)

10.26434/chemrxiv-2025-d4vtl

Posted

Feb 03, 2025

Eduardo Garcia-Padilla, Guanqi Qiu

Global Kinetic-Thermodynamic Responses: Derivation of a General Non-Linear Equation and Demonstrations on Chemical Reactions

10.26434/chemrxiv-2025-5v2bj

Posted

Feb 03, 2025

Lukas Forschner, Jan-Luca Gembus, Lars Schücke, Peter Awakowicz, Andrew R. Gibson, Timo Jacob, Albert Kilian Engstfeld

Statistical Analysis of the Dynamic Behavior of Individual Discharges During the Ignition and Continuous Phases of Contact Glow Discharge Electrolysis

10.26434/chemrxiv-2025-2v2p7

Posted

Feb 03, 2025

Jakub Wosik, Chaoyi Zhu, S. Hessam M. Mehr

A framework for general-purpose chemical synthesis in the aerosol phase and its automated implementation in an open hardware platform

10.26434/chemrxiv-2025-mkmn0

Posted

Feb 03, 2025

Peter Skrdla, Peter Simon

Isoconversional Methods of Thermal Analysis are Incompatible with Turnbull-Fisher Kinetics: Case Study of Crystallization of Piperine from the Melt

10.26434/chemrxiv-2025-jbvlq

Posted

Feb 03, 2025

Ayari Yamada, Daichi Eguchi, Tokuhisa Kawawaki, Yuichi Negishi, Naoto Tamai

Structure–Property Relationship between Copper Ions and Hot Electron Relaxation in Colloidal Quantum Dots

10.26434/chemrxiv-2025-6ngh9

Posted

Feb 03, 2025

Jonathan M. Mauß, Klara S. Kley, Rohini Khobragade, Nguyen-Khang Tran, Jacopo De Bellis, Ferdi Schüth, Matthias Scheffler, Lucas Foppa

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

10.26434/chemrxiv-2025-vf7hd

Posted

Feb 03, 2025

Nikolaos - Angelos Stamos, Benjamin Ries, Regina Schneider, Pavleta Tzvetkova, Florian Montel, Christian Jandl, Ulrike Werthmann

Beyond Barriers, Big Crystallisation Hurdles: Atropisomerism in bRo5 Compounds Explored by Computational and NMR Studies

10.26434/chemrxiv-2025-rz4q6

Posted

Feb 03, 2025

Beta Achromi Nurohmah, Motonori Washisaka, Tsuyoshi Kawai, Tsumoru Morimoto

Photorelease Reaction of Alcohol from 1,4-Naphthoquinone-based Photodegradable Molecules

10.26434/chemrxiv-2025-0tls5

Posted

Feb 03, 2025

Hong Thu Duong, Bruno Ortner, Alexander Sutor, Bastien Oliver Burek, Jonathan Bloh

Intensification of Heterogeneous Photocatalytic Reactions using Wireless Light Emitters: The Case Study of Nitrobenzene Reduction

10.26434/chemrxiv-2025-lbw1b

Posted

Feb 03, 2025

A3A-ligand evolution against anti-hypermutational human metastasis

julio coll

10.26434/chemrxiv-2025-0tc6t

Posted

Feb 03, 2025

Reza Sabouri, Bradley Ladewig, Nicholaus Prasetya

A Comprehensive Review and Evaluation of the Hydrogen Separation Performance of Mixed Matrix Membranes

10.26434/chemrxiv-2025-3fw6x

Posted

Feb 03, 2025

Natasha Perry, Gerold Schmitt-Ulms, Pavel Nagorny

Development of CPA-Catalyzed b-Selective Reductive Amination of Cardenolides for the Synthesis of Hydrolytically Stable Analogs

10.26434/chemrxiv-2025-6tnwz

Posted

Feb 03, 2025

Léo Sifringer, Daniel Laguna, Michel Sommer, Janos Vörös

A Multilayer Template Stripping Transfer Printing Method for Engineered Stretchable Electronics

10.26434/chemrxiv-2025-pqnlq-v2

Posted

Feb 03, 2025

Maria Lígia Sousa, Leonor Ferreira, Dora Ferreira, Abel M Forero, Raquel Castelo-Branco, Nikoletta Szemerédi, Gabriella Spengler, Jaime Rodríguez, Carlos Jiménez, Pedro N Leão, Vitor Vasconcelos, Mariana Reis

Decoding Lusichelins A-E: An In-Depth Look at the Metallophores of Lusitaniella coriacea LEGE 07167 – Structure, Production, and Functionality

10.26434/chemrxiv-2025-63fgd

Posted

Feb 03, 2025

Stuart Ibsen, Alaric William Taylor, Luis Antonio Serrano González, Christian Siebel, Elena Marangon, Giuseppe Toffoli, Joachim Boos, Stefan Guldin

Self-Contained Cartridge for Thin Layer Chromatography Based Quantification of Chemotherapy Concentration in Human Clinical Plasma Samples

10.26434/chemrxiv-2025-m6dzz

Posted

Feb 04, 2025

Yash Mishra, Dara Kiran, Hari Mahalingam

Development and Assessment of Boron, Cerium, and Silver Ternary-Doped Titanium Dioxide Photocatalysts for the UV-A Degradation of Ciprofloxacin Antibiotic

10.26434/chemrxiv-2025-0z4rr

Posted

Feb 04, 2025

Dana O'Connor, Paola Buitrago

Examining the Influence of Graph Representation on Property Prediction of Polymorphic Organic Molecular Crystals

10.26434/chemrxiv-2025-9xjh5

Posted

Feb 04, 2025

Kedong Gong, Sandhya Sethuraman, Zifeng Tang, V. Faye McNeill, Vicki Grassian

Size Dependent Uncatalyzed Sulfite Oxidation in Aqueous Microdroplets

10.26434/chemrxiv-2025-ww7xd

Posted

Feb 04, 2025

Eszter Kozma, Ágnes Szatmári, Tibor Novák, György Török, Ivana Nikić-Spiegel, Attila Kormos, Gergely B. Cserép, Alexandra Egyed, Ágnes Horváth, Krisztina Németh, Réka Kereszty, Elvira Czvik, Miklós Erdélyi, Péter Kele

Toward Far-red Emitting Chemogenetic Labelling for Live Cell Super-Resolution Microscopy using Fluorescence-Activating and Absorption-Shifting Tag

10.26434/chemrxiv-2025-k7vd4

Posted

Feb 04, 2025

Roman Belli, Jenna Humke, Sanu Pullarat, Erin Plasek, Sallu Kargbo, Courtney Roberts

Expanding Access to Previously Inaccessible 5-Membered N-Heteroarynes

10.26434/chemrxiv-2024-p68lm-v2

Posted

Feb 04, 2025

Kariana Moreno Sader, Sayandeep Biswas, Rob Jones, Marian Mennig, Reza Rezaei, William H. Green

Battery Electric Long-Haul Trucking in the United States: A Comprehensive Costing and Emissions Analysis

10.26434/chemrxiv-2023-48zsc-v2

Posted

Feb 04, 2025

Kavisha A. Sarma, Isis A. Middleton, Man H. Chak, Jake P. Violi, Mohan Bhadbhade, Jonathon Beves

Ruthenium(II) complexes with photoswitchable and photoejectable ligands

10.26434/chemrxiv-2025-3sffc

Posted

Feb 04, 2025

Kristian Torstensen, Florian Sixt, Abraham Alemayehu, Nicholas S. Settineri, Abhik Ghosh

Doubly Stereogenic Sandwich Compounds: Separation and Characterization of Diastereomeric Metallobiscorroles

10.26434/chemrxiv-2025-2xq3l

Posted

Feb 04, 2025

Gabriela Valle-Núñez, Raziel Cedillo-González, Juan F. Avellaneda-Tamayo, Fernanda I. Saldívar González, Diana L. Prado-Romero, José L. Medina-Franco

Machine learning-driven antiviral libraries targeting respiratory viruses

10.26434/chemrxiv-2025-bwdjj

Posted

Feb 04, 2025

Rosmi Reji, Juan P. Vizuet, Xiaoli Yan, Biki Behera, Xin Zheng, Matthew Klenk, Nicholas P. Weingartz, George T. Kostopoulos, Lin X. Chen, Neeraj Agarwal, Peter Zapol, Eliu A. Huerta, Murat Keceli, Ksenija Glusac

Product Selectivity in Photochemical CO2 Reduction by a Post-synthetically Modified Zr-MOF

10.26434/chemrxiv-2025-jjcbv

Posted

Feb 04, 2025

Mengqi TANG, Alexandre Chevillot-Biraud, Stéphanie Lau-Truong, Ahmed Mohamed Khalil, Mohamed Mehdi Chehimi

Understanding the pyrolysis-assisted conversion of metal salt-impregnated biomass into biogas and nanocatalyst-coated porous biochar

10.26434/chemrxiv-2025-s2s0r

Posted

Feb 04, 2025

Michael Liesen, Ryan Hayes, Charles Brooks, Jonah Vilseck

Multiple Molecule λ-Dynamics: Probing Drug Resistance with Concurrent Protein and Ligand Perturbations

10.26434/chemrxiv-2025-m0129

Posted

Feb 04, 2025

Nitesh Tripathi, Arnab Chowdhury, Neelam Verma, Anupam Bandyopadhyay

Introducing the potential binding interface between the TRAIL-mimicking peptide and DR5 via alanine scan

10.26434/chemrxiv-2025-x2921

Posted

Feb 04, 2025

Alexandre Ferreira, Rui Guo, Ivan Marziano, Matteo Salvalaglio

A Gridless Approach to Sampling and Classifying High-Dimensional Conformational Landscapes of Active Pharmaceutical Ingredients

10.26434/chemrxiv-2025-j2n83

Posted

Feb 04, 2025

Aida Fica, McKayla Torbett, Samuel West, Malika Rao, Raman Dhiman, Jun Wang, Yang Gao, Yu-Ming Tu, Harekrushna Behera, Claude Roc, Kyler Grogan, Benjamin Keitz, Robert Hickey, Adrianne Rosales, Berkin Dortdivanlioglu, Stephen Sarles, Manish Kumar

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

10.26434/chemrxiv-2025-xccxm

Posted

Feb 04, 2025

PROPERTIES, EFFECTS AND CHEMICAL & BIOLOGICAL METHOD OF SYNTHESIS OF SILVER NANOPARTICLES

VARUN MALI

10.26434/chemrxiv-2025-kclgf

Posted

Feb 04, 2025

Maximilian Fleck, Timo Klenk, Samir Darouich, Marcelle B M Spera, Niels Hansen

A Generalized Deep Entropy Scaling Architecture Framework to Predict Viscosities

10.26434/chemrxiv-2025-jrjj9

Posted

Feb 04, 2025

Yiwen Zheng, Vikas Varshney, Aniruddh Vashisth

Accelerated ReaxFF Simulations of Vitrimers with Dynamic Covalent Adaptive Networks

10.26434/chemrxiv-2025-5vptv

Posted

Feb 04, 2025

Kosuke Yasui, Masayuki Miyaoka, Yuichiro Tomishima, Koji Hirano

Stereoselective Generation and Use of α-Fluorovinyl Radicals via Mesolytic Cleavage of C(sp2)–S Bond of α-Fluorovinyl Sulfoximines

10.26434/chemrxiv-2025-1kzz4

Posted

Feb 04, 2025

Shinnosuke Horiuchi, Shota Ogura, Kazuya Otsubo, Yuka Ikemoto, Hisao Kiuchi, Go Watanabe, Osamu Takahashi, Mikihiro Hayashi, Eri Sakuda, Yasuhiro Arikawa, Keisuke Umakoshi, Yoshihisa Harada

Low-entropy Supramolecular Crystals: Elucidating the Inhomogeneity of Interfacial Water Molecules at Atomic Resolution

10.26434/chemrxiv-2025-gl0qz

Posted

Feb 04, 2025

Woei Jer Ng, Aydar Rakhmatullin, Kateryna Goloviznina, Mathieu Salanne, Catherine Bessada

Structural Dynamics of Molten NaCl–MgCl2–LaCl3: A Proxy for Molten Chloride Fast Reactor Fuels

10.26434/chemrxiv-2025-q6l1t

Posted

Feb 04, 2025

Claudia F. Echavarría, Daniel Kocsi, Mohamed Abdellah, Starla Glover, Sara H Mejias

The relevance of amino acid-chromophore interactions in protein conformational changes and their impact on chromophore relaxation dynamics

10.26434/chemrxiv-2025-5krws

Posted

Feb 04, 2025

Basic Concepts and Tools of Artificial Intelligence in Polymer Science

khalid ferji

10.26434/chemrxiv-2025-tk6hx

Posted

Feb 04, 2025

André Matthew R. Tayamen, Sam Amsterdam, Wesley Chang

A model-informed analysis of battery electrodes using non-contact air-coupled ultrasound

10.26434/chemrxiv-2025-957c0

Posted

Feb 04, 2025

Solomon Attionu, Rita Dill, Michael Summers, David Case, Jan Marchant, T Kwaku Dayie

Enhanced Line Narrowing of Selectively Labeled [9-15N] Guanosine Enables Probing of Large RNAs

10.26434/chemrxiv-2025-hftft

Posted

Feb 04, 2025

Laura Bourdon, Gerrit David Wilkens, Samy Dehissi, Salammbô Hotte, Sergii Rudiuk, Mathieu Morel, Ayako Yamada, Gaëtan Bellot, Damien Baigl

Minutes-timescale in situ assembly of DNA origamis with living cells

10.26434/chemrxiv-2025-mh3k7

Posted

Feb 05, 2025

Daniel Manhouli Daawe, Cedric Karel Fonzeu Monguen, Stephane Kenmoe, Patrick Kouotou Mountapmbeme

Investigation of Mn-doping effects on the structural, morphological, thermal, and catalytic properties of Co3O 4 spinel nanoparticles towards CO oxidation

10.26434/chemrxiv-2025-v6kxz

Posted

Feb 05, 2025

Runhan Shi, Chi Zhang, Gufeng Yu, Xiaohong Huo, Yang Yang

ChiralFinder: Automated Detection of Stereogenic Elements and Discrimination of Stereoisomers in Complex Molecules

10.26434/chemrxiv-2025-wz7kh

Posted

Feb 05, 2025

Sree Chithra, Corentin Pigot, Claire Tonnelé, David Casanova, Victor Gray

Chemical Insights to the Electron Transfer from the Triplet Pair State in Singlet Fission Dimers

10.26434/chemrxiv-2025-jw8kc

Posted

Feb 05, 2025

Dario Gomez Vazquez, Travis P. Pollard, Oleg Borodin, Maria R. Lukatskaya

Measuring Zn Transference with Precision: Insights for Dendrite-Free Zinc Metal Anodes

10.26434/chemrxiv-2025-2zrpp

Posted

Feb 05, 2025

Ioannis Kanavos, Douglas Nakahata, Madeleine Barrett, Ancély Ferreira dos Santos, Maria Zubiria-Ulacia, German Pieslinger, Ana Beatriz da Silva Teixeira, Clarissa Rocha, Jonas Eberle, Ryszard Lobinski, Jon Matxain, Matthew Hall, José Pedro Friedmann Angeli, Elias Arnér, Luisa Ronga, Raphael de Paiva

Selective Arylation of Se vs. S by Gold Compounds: Consequences for GPx Inhibition and A375 Sensitivity

10.26434/chemrxiv-2025-h2pz5

Posted

Feb 05, 2025

Konstantin Stracke, Babak Farhadi Jahromi, Guido H. Clever, Rochus Schmid

A Collective Variable for the Control of Solvation in Cage Compounds

10.26434/chemrxiv-2025-r8sgw

Posted

Feb 05, 2025

Luis M. Negrón, Edwin Vázquez-Rosa, Luxene Belfleur, Tanya L. Díaz, Bismark Madera-Soto, Irving E. Vega, Jose M. Rivera

Guanosine-based supramolecular particles for enhanced drug and gene delivery in cell culture

10.26434/chemrxiv-2025-qm64k

Posted

Feb 05, 2025

Arturo Sauza-de la Vega, Andrea Darù, Stephanie Nofz, Laura Gagliardi

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

10.26434/chemrxiv-2025-3tg1x-v2

Posted

Feb 05, 2025

Marie-Hélène Pietraru, Antonin Homassel, Emmanuel Nicolas, Thibault Cantat

Simplified carbonylation catalyst based on [Co2(CO)8] and coordinating solvents for the carbonylation of β-lactones and α,β-unsaturated acids to cyclic anhydrides

10.26434/chemrxiv-2024-07h4m-v2

Posted

Feb 05, 2025

On the Photosensitizing Properties of Aloe-Emodin in Photodynamic Therapy: Insights from the Molecular Modeling

Maciej Spiegel

10.26434/chemrxiv-2025-spzw3-v3

Posted

Feb 05, 2025

Rina Mishima, Takuro Nagai, Hiroyo Segawa, Masahiro Ehara, Takashi Uchino

Atomic-Scale Observation of Moiré potential in Twisted Hexagonal Boron Nitride Layers by Electron Microscopy

10.26434/chemrxiv-2024-hbbfj-v2

Posted

Feb 05, 2025

Debtanu Maiti, Michael Harold, Lars Grabow

Single atom alloys 2.0: Exploiting undercoordination for stronger dissociative CH4 chemisorption

10.26434/chemrxiv-2024-vhmz3-v2

Posted

Feb 05, 2025

Pravat Nayek, Buddhadeb Pal, Prasenjit Mal

Visible-Light Photocatalysis Using CsPbX3 Perovskite Nanocrystals for Organic Transformations

10.26434/chemrxiv-2025-vdjb1-v2

Posted

Feb 05, 2025

Christian Chaheine, Louis Conway, Christopher Parker

Fully-Functionalized Natural Product Probes to Expand the Chemical Tractability of the Human Proteome

10.26434/chemrxiv-2025-hfmv4-v2

Posted

Feb 05, 2025

Xin Zheng, Nikita Gupta, Haiying He, Jasleen K. Bindra, Subharaj Hossain, Juan P. Vizuet, Atefeh Nadeali, Danial Zangeneh, Roushan Prakash Singh, Robert F. Klie, Brian P. Chaplin, Kenneth Brezinsky, Oleg G. Poluektov, Jens Niklas, Peter Zapol, Ksenija D. Glusac

Novel Light-Responsive Metal-Organic Framework with Perchlorinated Nanographene Ligands

10.26434/chemrxiv-2025-pl8s1

Posted

Feb 05, 2025

Jose Ruiz, Dylan Turner, Mingchun Gao, Wentao Guo, Tania Shahvali, Emily Jimenez Andrade, Kevin Kong, Beck Miller, James Fettinger, Matthew Sigman, Dean Tantillo, Jared Shaw

Enantioselective Synthesis of Complex Carbocycles by Donor/Donor Carbenes C-H insertion

10.26434/chemrxiv-2025-b1fh6

Posted

Feb 05, 2025

Federico Caimi, Juliette Langlais, Francesco Fontana, Sreekar Wunnava, Tommaso Bellini, Dieter Braun, Tommaso Pietro FRACCIA

High-yield prebiotic polymerization of 2’,3’-cyclic nucleotides under wet-dry cycling

10.26434/chemrxiv-2025-2p0ln

Posted

Feb 05, 2025

Marianna Barbalinardo, Francesca Chiarini, Gabriella Teti, Francesca Paganelli, Elisa Mercadelli, Andrea Bartoletti, Andrea Migliori, Manuela Piazzi, Jessika Bertacchini, Paola Sena, Alessandra Sanson, Mirella Falconi, Carla Palumbo, Massimiliano Cavallini, Denis Gentili

Surface charge overrides protein corona formation in determining the cytotoxicity, cellular uptake, and biodistribution of silver nanoparticles

10.26434/chemrxiv-2025-lj16r-v2

Posted

Feb 05, 2025

Masashi Serizawa, Pieter van Delft, Peter J. Schoenmakers, Ron A. H. Peters, Andrea F.G. Gargano

Size-exclusion chromatography–electrospray-ionization mass spectrometry to characterize end group and chemical distribution of poly(lactide-co-glycolide) co-polymers

10.26434/chemrxiv-2024-3c8dz-v2

Posted

Feb 05, 2025

Nadzeya Brezhneva, Jacob Schneidewind

Testing of particulate photocatalysts for water splitting

10.26434/chemrxiv-2025-p3gkp

Posted

Feb 05, 2025

Photoluminescent rare-earth qubits embedded in a metal−organic framework as candidates for optical quantum memories

Xiya Du, Lei Sun

10.26434/chemrxiv-2025-zwlnt

Posted

Feb 05, 2025

Avraz Anwar, Juan Del Valle

Optimized monomer-based synthesis of poly-N-amino peptides

10.26434/chemrxiv-2025-ctvjv

Posted

Feb 05, 2025

Onur K. Polat, Hurriyet Polat, Merve C. Eren, Mehmet Polat, Nuket Zeybek, Kyle M. Koss

Intactness of Synthetic vs. Natural Polymeric Micelles in Physiological Conditions: A Comparative Review

10.26434/chemrxiv-2025-pjbfg

Posted

Feb 05, 2025

Ayesha Begum, Manjur Oyasim Akram, Caleb Martin

Dearomative C2–Borylation of Indoles

10.26434/chemrxiv-2025-l0ptc

Posted

Feb 05, 2025

Inhee Park, Florian Hausen, Helmut Baltruschat

The Effect of Monolayers on Atomic-scale Friction in Aprotic Electrolytes: Underpotential Deposition (UPD) of Silver on I-modified Au(111)

10.26434/chemrxiv-2025-dz1fs

Posted

Feb 05, 2025

Guorong Weng, Anastassia N. Alexandrova

Evolution of Dirac Nodal Arc Surface States as the Electronic Engine of Alkaline HER on Oxide-Free PtSn4 Surface

10.26434/chemrxiv-2025-m3085

Posted

Feb 05, 2025

Atharva S. Burte, Abeer O. Abouthman, Shreya Thakkar, Nicholas Capra, Joshua Gopeesingh, Omar A. Abdelrahman

Chromatographic Dynamic Chemisorption: An Alternative to Conventional Estimation of Metallic Dispersion

10.26434/chemrxiv-2025-4610b

Posted

Feb 05, 2025

Juncheng Li, Jinxi Du, Weiwei He, Ibrahim Adelakun, Miao Zhong, Savia Boyer, Ya Ying Zheng, Qishan Lin, Serdal Kirmizialtin, Jia Sheng, Ting Wang

Designing reversible photoswitching azobenzene modified nucleotide for controlling biological function

10.26434/chemrxiv-2025-vxgll

Posted

Feb 05, 2025

Keldy Mason, Ji-Won Kim, Elizabeth Recker, Jenna Nymick, Mingyu Shi, Franz Stolpen, Jaechul Ju, Zachariah Page

Multicolor Digital Light Processing 3D Printing Enables Dissolvable Supports for Freestanding and Non-Assembly Structures

10.26434/chemrxiv-2025-m4ml8

Posted

Feb 05, 2025

Amelie Teresa Heinen, Saskia Heermant, Daniel Christian Lauster, Stephan Block, Jacek Kozuch

Label-Free Detection of Virus-Membrane Interactions Using Surface-Enhanced Infrared Absorption (SEIRA) Spectroscopy

10.26434/chemrxiv-2025-xhrdt

Posted

Feb 05, 2025

Tomohiko Nishiuchi, Shino Takeuchi, Takashi Kubo

[5]Cumulene Bridged Tri(9-anthryl)methyl Dimer

10.26434/chemrxiv-2025-g8q8d

Posted

Feb 05, 2025

Zhen-Nan Shen, Wenda Bao, Zhengzheng Dang, He Li, Rongliang Shang, Mengyu Hu, Yanming Wang, Jin Xie, Bo Qiao

Predicting the Ionic Conductivity and Obtaining Mechanistic Insights of Plasticized Solid Polymer Electrolytes Using a Data-Driven Approach

10.26434/chemrxiv-2025-mtmkb

Posted

Feb 05, 2025

Yuxin Shi, Yuudai Iwai, Benjamin Le Ouay, Masaaki Ohba, Ryo Ohtani

Post-synthetic breaking of inversion symmetry in metal complex-based host–guest systems

10.26434/chemrxiv-2025-r7qsq

Posted

Feb 05, 2025

Quentin Pessemesse, Alexandre Perochon, Christophe Copéret, Marie-Eve L. Perrin, Pierre-Adrien Payard

Alloy Reorganization and Dynamics in Group-10-metal-Gallium Nanoparticles under Reactive Atmospheres: Impact on Local Environment and Reactivity.

10.26434/chemrxiv-2024-lthtv-v2

Posted

Feb 05, 2025

Niklas von Rhein, Jian Liang Low, Charlotte Gallenkamp, Beate Paulus, Vera Krewald

Pyrrolic FeN4 models for FeNC catalysts: the influence of planarity on electronic properties and Mössbauer parameters

10.26434/chemrxiv-2025-9hstm-v2

Posted

Feb 05, 2025

Darja Rohden, Giorgia Toscano, Paul Schanda, Roman Lichtenecker

Synthesis of Selectively 13C/2H/15N-Labelled Arginine to Probe Protein Conformation and Interaction by NMR Spectroscopy

10.26434/chemrxiv-2025-dxwrr

Posted

Feb 05, 2025

Carlotta Seno, Christopher B Whitehead, David E Salazar Marcano, Ian Chaon, Jonathan De Roo

Kinetic analysis of Group 4 Metal Oxide Nanocrystal synthesis in the presence of phosphine oxide ligands

10.26434/chemrxiv-2025-kst2w

Posted

Feb 05, 2025

Yasuhiro Kobori, Kousuke Higashi, Tsubasa Okamoto, Nanami Iwaya, Eri Sakuda, Christopher Kay, Tadaaki Ikoma

Vibronic Trimer Design Enhancing Intramolecular Triplet-Exciton Hopping to Accelerate Triplet-Triplet Annihilation for Photon Upconversion

10.26434/chemrxiv-2025-fkfwh

Posted

Feb 05, 2025

Qiang Zhu, Limu Hu, Chang Cui, Min Zang, Hao Dong, Jing Ma

Decoding Hairpin Structure Stability in Lin28-mediated Repression

10.26434/chemrxiv-2025-vrxkw

Posted

Feb 05, 2025

Sezin Galioglu, Mehdi Hagverdiyev, Meryem M. Doğan, Özgün Yavuz, Ghaith Makey, Ü. Seleme Nizam, Aladin Şura, Mesut Laçin, Burcu Akata Kurç, Parviz Elahi, F. Ömer Ilday, Serim Ilday

Ultrafast laser synthesis of zeolites

10.26434/chemrxiv-2025-7pbsd

Posted

Feb 05, 2025

Michelle P. Duarte, Clara V. Diniz, Hudson A. Bicalho, Rafik Naccache, Ashlee J. Howarth

A Zirconium-based Metal–Organic Framework as an Effective Green Catalyst for the Synthesis of Biodiesel

10.26434/chemrxiv-2025-f37vv

Posted

Feb 05, 2025

Xiaoyu Yue, Tao Song, Jiaqi Cao, Xiaolong Zhang, Shuo Feng, Weiwei Shang, Jun Jiang, Linjiang Chen

IR-Bot: an autonomous robotic system for real-time chemical mixture analysis via infrared spectroscopy and machine learning

10.26434/chemrxiv-2025-8xp04

Posted

Feb 05, 2025

Ana Díaz-Fernández, Camen S. Ciudad, Natalia Díaz, Dimas Suárez, Noemí de-los-Santos-Álvarez, M. Jesús Lobo-Castañón

Refinement and Truncation of DNA Aptamers based on Molecular Dynamics Simulations: Computational Protocol and Experimental Validation

10.26434/chemrxiv-2025-k5mzk

Posted

Feb 05, 2025

Sabina Maurer, Monica McCallum

Specificity and Stereoselectivity of Cryptic Sulfotransferases

10.26434/chemrxiv-2025-gkxn3

Posted

Feb 05, 2025

Ryan Anderson, Takuya Akiyama, Ian Tonks

Synthesis and Ring-Opening Polymerization of Lactones Derived from the Cotelomerization of Isoprene, Butadiene, and CO2

10.26434/chemrxiv-2025-zgm2v

Posted

Feb 05, 2025

Sávio Bertoli, Jesús Apolinar-Hernández, Carolina Krebs de Souza, Marcel Jeferson Gonçalves, Cíntia Soares, Natan Padoin

A Fast and Accurate Semi-Analytical Solution for Lumped Models of Co-Current Moving Bed Reactors

10.26434/chemrxiv-2024-t30tv-v3

Posted

Feb 06, 2025

Mason J Handford, Yuexin Li, Terry Riscoe, Katherine Liebman, Michael K Riscoe

Discovery of amodiachins, a novel class of 4-aminoquinoline antimalarials active against multi-drug resistant Plasmodium falciparum.

10.26434/chemrxiv-2023-lnkrm-v2

Posted

Feb 06, 2025

Theodore A. Chavkin, Leonardo D. Gonzalez, Brenda Cansino-Loeza, Rebecca Larson, Brian F. Pfleger, Victor M. Zavala

Co-Design of Cyanobacteria Mutant Strains and Processes for Phosphorus Recovery from Livestock Wastewater

10.26434/chemrxiv-2025-3n9sd-v2

Posted

Feb 06, 2025

John S. Albin, Gha Young Lee, Corey Johnson, Dimuthu Ashcharya Vithanage, Wayne Vuong, Bradley L. Pentelute

Rapid Generation of Hyperdiverse Chemical Libraries

10.26434/chemrxiv-2024-60bwl-v4

Posted

Feb 06, 2025

Geometry optimization of novel Ga-HBED complex isomers: insights into inorganic synthesis

JOSEMAR CUEVA BENAVIDES

10.26434/chemrxiv-2025-h36b6

Posted

Feb 06, 2025

Kohei Motoki, Hirotoshi Mori

Nuclear Coupled Electronic States Analyses Expose Nuclear Quantum Effects in Nucleobase Pairs

10.26434/chemrxiv-2025-81k3n

Posted

Feb 06, 2025

Moritz L. Weber, Moritz Kindelmann, Dylan Jennings, Jan Hoelschke, Regina Dittmann, Joachim Mayer, Wolfgang Rheinheimer, Xufei Fang, Felix Gunkel

Atomic-Scale Insights into Nanoparticle Exsolution from Dislocation- Engineered Host Oxides

10.26434/chemrxiv-2025-5s63g

Posted

Feb 06, 2025

Efficient Automated Workflow for Radical Reaction Networks in Environmental Disinfectants: A Peroxyacetic Acid Case Study with Machine Learning Interatomic Potentials

Fulin Shao, Weiying Li

10.26434/chemrxiv-2025-sz3pn

Posted

Feb 06, 2025

Saburo Hosokawa, Wataru Ota, Toyokazu Tanabe, Kosei Shingai, Chikara Watanabe, Hiroyuki Asakura, Shunya Onishi, Laetitia-Eiko Xerri, Hiroshi Yoshida, Masato Machida, Kentaro Teramura, Tohru Sato, Tsunehiro Tanaka

Epitaxial domain of PdO formed on Sr3Ti2O7 effective as an environmental catalyst

10.26434/chemrxiv-2025-ddp2p

Posted

Feb 06, 2025

Dariush Hinderberger, Jörg Reichenwallner, Sebastian Michler, Christian Schwieger

Human Serum Albumin Loaded with Fatty Acids Reveals Complex Protein-Ligand Thermodynamics and Boleadora-Type Solution Dynamics Leading to Gelation

10.26434/chemrxiv-2025-7fhz2

Posted

Feb 06, 2025

Albert Sicre Conesa, Maria Marsal, Adrián Gómez-Sánchez, Pablo Loza-Álvarez, Anna de Juan

Multiscale and multimodal image fusion. Coping with differences in scanned area and spatial resolution for Raman/fluorescence images of labelled cells.

10.26434/chemrxiv-2025-gr8r6

Posted

Feb 06, 2025

Fabian Guba, Jana Timm, Hong Thu Duong, Aneta Pashkova, Jonathan Zacharias Bloh, Roland Marschall, Dirk Ziegenbalg

Photoreactors Manufactured from 3D-Printed (Photo-) Catalytic Materials

10.26434/chemrxiv-2025-t1x54

Posted

Feb 06, 2025

Julian Radicke, Vanessa Jerschabek, Haleh Hashemi Haeri, Muhammad Abu-Bakar, Dariush Hinderberger, Jörg Kreßler, Karsten Busse

NMR- and EPR spectroscopic characterization of S4N4 and (SN)x dissolved in [EMIm][OAc]

10.26434/chemrxiv-2025-3bx69

Posted

Feb 06, 2025

Patrick Giesbrecht, Matt Margeson, Mita Dasog, Michael Freund

Light Enhanced Water Dissociation in Bipolar Membranes

10.26434/chemrxiv-2025-c3l3k

Posted

Feb 06, 2025

Haleh Hashemi Haeri, Andreas H. Kampe, Zhanna Evgrafova, Johnny Siegert, Wolfgang H Binder, Dariush Hinderberger

Chemical structure-dependence of the thermal transition in thermoresponsive ethylene-glycol-containing polymers as characterized by EPR spectroscopy

10.26434/chemrxiv-2025-8m980

Posted

Feb 06, 2025

Wiljar Lobjakas, Christian Møgelberg Clausen, Jaak Nerut, Jan Rossmeisl

Platinum-Modified Cantor Alloys as High-Entropy Electrocatalysts for Oxygen Reduction Reaction

10.26434/chemrxiv-2025-slt2b

Posted

Feb 06, 2025

Franz Braun, Thomas-Oliver Nagel, Samuel Prinz, Jens Friedland, Robert Güttel

In situ Methanation on Mars: A Process Concept Study on the Impact of H2/CO2 and Recycle Ratio

10.26434/chemrxiv-2025-67f82

Posted

Feb 06, 2025

Jennifer Yao, Dushyant Barpaga, Rajesh Singh, Yucheng Fu, Charles Freeman, Richard Zheng, Zhijie Xu

Characterizing the effective contact angle for solvent and packing surface interaction in a packed column for CO2 capture

10.26434/chemrxiv-2025-m79bx

Posted

Feb 06, 2025

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

Andrzej Cieplak

10.26434/chemrxiv-2025-r004t

Posted

Feb 06, 2025

Da Teng, Vanessa J. Meraz, Akashnathan Aranganathan, Xinyu Gu, Pratyush Tiwary

AlphaFold2-RAVE: Protein Ensemble Generation with Physics-Based Sampling

10.26434/chemrxiv-2025-q3mwr

Posted

Feb 06, 2025

Marina Ramos-Martín, Joaquín García-Álvarez, Alejandro Presa Soto

Modular, Three-Component and Concurrent One-Pot Libraries of γ-Keto Sulfones and γ-Keto Phosphine Oxides. Brønsted Acidic Eutectic Mixtures Are the Answer

10.26434/chemrxiv-2025-fqj23

Posted

Feb 06, 2025

Xiaoqing Shao, Jordi Benet-Buchholz, Antonio Echavarren

Carbamate Directed peri-C–H Alkynylation: Application to the Synthesis of Zethrenes

10.26434/chemrxiv-2025-30hr4

Posted

Feb 06, 2025

Fatemeh Rajabasadi, Silvia Moreno, Mercedes Gonzalez Rico, Pedro Viñola, Kristin Fichna, Franziska Hebenstreit, Susanne Boye, Andreas Janke, Dietmar Appelhans, Mariana Medina Sanchez

Smart Surface Engineering in Microcarriers: Towards Applications in Cancer Therapy

10.26434/chemrxiv-2025-2x123

Posted

Feb 06, 2025

Disha Kashyap, Thomas Milne, Michael Booth

Going nuclear: Improved antisense oligonucleotide activity through conjugation with a nuclear importer

10.26434/chemrxiv-2024-p6q7p-v2

Posted

Feb 06, 2025

Aishat Idris, Clayton Smith, Chao-Ming (Elvis) Ting, Irina Paci

Coordination Number Dependence of Cysteine Binding to Nanostructured Gold

10.26434/chemrxiv-2025-j3nsp

Posted

Feb 06, 2025

Jeas Grejoy Andrews, Sunaina Sunaina, Tatek Temesgen Terfasa, Peter Kusalik, Kelly Rees, Yihao Wang, W. Russ Algar, Susana Y. Kimura

SONIC: A Speed of Sound Measurement for Nanobubble Characterization

10.26434/chemrxiv-2025-1h1kq

Posted

Feb 06, 2025

Verónica Ramírez-Cid, Ana L. Chávez-Hernández, Osvaldo Sánchez López, Raul Marques Novais, Temitayo Omowumi Alegbejo Price, Kamilla Moraes Alves, Wemenes J. Lima Silva, Flavio da Silva Emery, Carolina Horta Andrade, José L. Medina-Franco

Fragment libraries from large synthetic compounds and natural products: A comparative chemoinformatic analysis

10.26434/chemrxiv-2025-8x50r

Posted

Feb 06, 2025

Mohammed Alawami, Max Earle, Ulrich Keyser, Casey Platnich

Single-Molecule Quantification of RNA Degradation with Nanopore Sensing

10.26434/chemrxiv-2025-th9vf

Posted

Feb 07, 2025

Power Series Representation of Reaction Rates in Chemical Kinetics and Its Physical Interpretation

Jia Qiu

10.26434/chemrxiv-2025-hxbm5

Posted

Feb 07, 2025

Suguru Arii, Zonghan Yu, Hongyu Chen, Harunobu Mitsunuma, Motomu Kanai

Ion-Pair Hydrogen Atom Transfer Catalysis Enables Cr-Catalyzed Allylation of Ketones Using Hydrocarbon Alkenes

10.26434/chemrxiv-2025-h938v

Posted

Feb 07, 2025

Chen Chen, Lu-Yao Ding, Xiao-Xu Zhang, Guan-shen Chen, Yan-Ping Zhu, Chunjie Ni, Bolin Zhu

Nickel-Catalyzed Gas-Free Reductive Carbonylation of Aryl Thianthrenium Salts to Access Aryl Amides and Aryl Thioesters

10.26434/chemrxiv-2025-9bh5d

Posted

Feb 07, 2025

Kishan K. Yadav, Ritaj Tyagi, Vamsee K. Voora, Jyotishman Dasgupta

Directing an Elusive Photoredox [4+2] Cycloaddition Reaction in Water by Altering the Shape of Nano-confinement

10.26434/chemrxiv-2025-sffb5

Posted

Feb 07, 2025

Yuchang Liu, J. D. Rolfes, Jan Deska

Asymmetric Ring Contraction of 2-Hydroxypyranones by Borrowing Hydrogen Biocatalysis

10.26434/chemrxiv-2025-9hpvb

Posted

Feb 07, 2025

Ryoko Oyama, Kaede Kawaguchi, Liliia Moshniaha, Yemineni S. L. V. Narayana, Dominik Madea, Kirill Mitrofanov, Harley Suchiang, Amal Jose, Ryota Kabe

Revealing Charge Accumulation Mechanisms in Organic Materials via Slow Transient Emission Spectroscopy

10.26434/chemrxiv-2025-fd2hp

Posted

Feb 07, 2025

Rebecca Lindsey, Awwal Oladipupo, Sorin Bastea, Bradley Steele, I-Feng William Kuo, Nir Goldman

Hierarchical Transfer Learning: An Agile and Equitable Strategy for Machine-Learning Interatomic Models

10.26434/chemrxiv-2024-523v8-v2

Posted

Feb 07, 2025

Feichen Cui, Zhi-Kun Xie, Jixin Wu, Yue Zhang, Zhengyang Zhang, Jun Fu, Rongliang Shang, Yifu Ruan, Gengxin Liu, Yanming Wang, Jin Xie, Jiajun Yan, Bo Qiao

The Optimal Arm Length for Star Polymer Electrolytes

10.26434/chemrxiv-2025-qx1h3

Posted

Feb 07, 2025

Markus Orsi, Jean-Louis Reymond

Assigning the Stereochemistry of Natural Products by Machine Learning

10.26434/chemrxiv-2024-zz9pw-v2

Posted

Feb 07, 2025

Abir Das, Subramani Kumaran, Pritam Maity, J. Richard Premkumar, basker sundararaju

Cobalt-Catalyzed Enantioselective and Diasterodivergent Con-struction of Distal Chiral C-N Diaxes

10.26434/chemrxiv-2025-gknb0

Posted

Feb 07, 2025

Claire Seydoux, Matthew Bryan, Jean-Paul Barnes, Pierre-Henri Jouneau

Efficient denoising of mass spectrometry images by PCA-assisted self-supervised deep learning

10.26434/chemrxiv-2025-wcm8l

Posted

Feb 07, 2025

Meron Debas, Dinh Phuong Trinh Nguyen, Andreas F. M. Kilbinger, Artur G. Glavic, Heinz Amenitsch, Stefan Salentinig

Nanoconfined Photopolymerization in Self-Assembled Glycerol Monooleate, Hydroxyethyl Acrylate and Water Suprastructures

10.26434/chemrxiv-2025-bh7sc

Posted

Feb 07, 2025

Adolfo B. Poma, Alejandra Hinostroza Caldas, Luis Cofas-Vargas, Michael Jones, Andrew L. Ferguson, Leonardo Medrano Sandonas

Recent Advances in Machine Learning and Coarse-Grained Potentials for Biomolecular Simulations and Their Applications

10.26434/chemrxiv-2025-vxjlk

Posted

Feb 07, 2025

Hendrik Weiske, Ralf Tonner-Zech

Chemical functionalization of a unique 2D material – Computational prediction for cyclooctyne on the biphenylene network

10.26434/chemrxiv-2025-cqhf1

Posted

Feb 07, 2025

Vanessa Jerschabek, Chife Fidelis, Melissa Kemesies, Jonas Volmer, Haleh Hashemi-Haeri, Dariush Hinderberger

Composite hydrogels of phenylalanine dipeptides with trivalent metal cations

10.26434/chemrxiv-2025-fwqng

Posted

Feb 07, 2025

Eelis Solala, Wen-Hua Xu, Pauli Parkkinen, Dage Sundholm

Numerical calculations of electric response properties using the bubbles and cube framework

10.26434/chemrxiv-2025-0dkqf

Posted

Feb 07, 2025

Revisiting Boron Cluster Dihydrogen Bonding: Improved Reference Energies and Benchmark of Localized Coupled Cluster and DFT Methods

Golokesh Santra

10.26434/chemrxiv-2025-sxgk7

Posted

Feb 07, 2025

Barbara Domżał, Magdalena Grochowska-Tatarczak, Przemysław Malinowski, Błażej Miasojedow, Krzysztof Kazimierczuk, Anna Gambin

NMR reaction monitoring robust to spectral distortions

10.26434/chemrxiv-2025-pjzl3

Posted

Feb 07, 2025

Philippe Schiel, Mounir Maaloum, Emilie Moulin, Irina Nyrkova, Alexander Semenov, Damien Dattler, Lou-Ann Accou, Anastasia Christoulaki, Eric Buhler, Rémi Plamont, Jean-Marie Lehn, Nicolas Giuseppone

Supramolecular polymerization through rotation of light-driven molecular motors

10.26434/chemrxiv-2024-qbd2q-v2

Posted

Feb 07, 2025

Sanghyun Bae, Thomas Moehl, David Yong, Peng Zeng, David Tilley

A p-type Cu2O Photoanode for Solar Water Oxidation

10.26434/chemrxiv-2025-jspmr

Posted

Feb 07, 2025

Zoltan Takacs, Pavel Hrouzek, Jan Hájek, Kumar Saurav, Jan Pilny, Ulrika Brath, Roman Sobotka

NMR structure of chromeraxanthin - a unique allenic carotenoid of the apicomplexan alga Chromera velia

10.26434/chemrxiv-2025-5b5vd

Posted

Feb 07, 2025

Yan Robles, Ricardo Vessecchi, Ivo Vieira, Raimundo Braz-Filho, Antônio Crotti

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

10.26434/chemrxiv-2025-n8s5s

Posted

Feb 07, 2025

Stephen A. Byrne, Elee Shimshoni, Giulio Fittolani, Charlotte E. Farquhar, Andrei Loas, Daniel G. Anderson, Bradley L. Pentelute

Single-Shot Synthesis of Neuroprotective Hi1a by Automated Fast-Flow Peptide Synthesis

10.26434/chemrxiv-2025-sg9hv

Posted

Feb 07, 2025

Vidya Kaipanchery, Dorota Rutkowska-Zbik

Metal nano clusters on TiO2: catalytic activity in CH4 coupling

10.26434/chemrxiv-2025-mkjvl

Posted

Feb 07, 2025

Ishita Goyal, Vamsi V. Gande, Rajan R. Bhawnani, Rebecca Hamlyn, Ahmed A. Farghaly, Meenesh R. Singh

Magnesium-Mediated Electrochemical Synthesis of Ammonia

10.26434/chemrxiv-2025-0r764

Posted

Feb 07, 2025

Mohammad Mehdi Pirnia, Dmitry Matyushov

Photosynthetic Reaction Center: A Nonergodic, Dynamically Anisotropic, and Nonlinear Charge-Transport Engine

10.26434/chemrxiv-2025-2nj2g

Posted

Feb 07, 2025

Glenn Ralph, Asha Reghuvaran Santha, Nana Agyemang, Xinghua Ma, Daniel Zuschlag, Benjamin Murray, Mark Biscoe

Cu-Controlled Enantiodivergent Pd-Catalyzed Stille Cross-Coupling Reactions

10.26434/chemrxiv-2025-mj57m

Posted

Feb 07, 2025

Pei-Jan Hung, Qizhang Li, Ting-Hsuan Chen, Ching-Tai Fu, Yu Han, Ronghui Wu, Gangbin Yan, Qingsong Fan, Jiadong Liu, Pin-Ruei Huang, Yuanke Chen, Chenxi Sui, Genesis Higueros, Alex Flores, Fengyuan Shi, Po-Chun Hsu

All-Solution-Processed Mid-Infrared Electrochromics (ASPIRE) for Thermoregulation with Arbitrary Curvatures

10.26434/chemrxiv-2025-g97zs

Posted

Feb 07, 2025

Baptiste Py, Zilong Wang, Yuhao Wang, Francesco Ciucci

Entropy-based Regularized Regression for Advanced Distribution of Relaxation Times Deconvolution

10.26434/chemrxiv-2025-n6d9n-v2

Posted

Feb 07, 2025

Yide Zhang, Ufuk Yilmaz, Artem S. Vorobev, Simone Iadanza, Liam O’Faolain, Bernhard Lendl, Georg Ramer

Probing the Depths: Experimental and Simulated Insights into Nanoscale AFM-IR Imaging of Complex Heterogeneous Structures

10.26434/chemrxiv-2025-slt6r

Posted

Feb 07, 2025

Mohamad Koohi-Moghadam, Ahmad Mohammadi, Hongyan Li, Hongzhe Sun

Predicting Pore Limiting Diameter in Metal-Organic Frameworks Using Only Metal-Linker Building Blocks

10.26434/chemrxiv-2025-wd5jw

Posted

Feb 07, 2025

Julia Arnanz, Antonio Monari, Inés Corral, Juan J. Nogueira

Setting the Bases of the Photogenotoxicity of p-Aminobenzoic Acid

10.26434/chemrxiv-2025-zql2w

Posted

Feb 10, 2025

Tian-Wei Hua, Gui-Xiang Huang, Chen Qian, Hou-Wei Zeng, Jun Jiang, Han-Qing Yu

Data-driven recursive kinetic modeling for chemical reactions

10.26434/chemrxiv-2025-m9qph

Posted

Feb 10, 2025

Dingxi Li, Xianhao Chi, Keping Zhai, Mingwei Hui, Meifang Zhu, Di Chen, Yuyong Ma, Le Wang

Direct activation of C(sp3)−H bonds by carbon dots photoredox catalysts

10.26434/chemrxiv-2025-h1wv1

Posted

Feb 10, 2025

Mousumi Behera, Shubham Shukla, Pankaj D. Dharpure, Dr. Ramakrishna G. Bhat

Aryl Thiocyanate as an Organic ‘CN’ Source: Circular Chemical Economy Approach to Access Thiocyano-Thioesters from Cyclic Thioacetals

10.26434/chemrxiv-2025-p2cbf

Posted

Feb 10, 2025

Haoliang Zheng, Robert W Newberry

Unusual Directionality in Thioamide Hydrogen Bonds Can Stabilize β-Strands

10.26434/chemrxiv-2024-nb231-v2

Posted

Feb 10, 2025

Shreya Gupta, Ethan F. Bull-Vulpe, Henry Agnew, Shishir Iyer, Xuanyu Zhu, Ruihan Zhou, Christopher Knight, Francesco Paesani

MBX v1.2: Accelerating Data-Driven Many-Body Molecular Dynamics Simulations

10.26434/chemrxiv-2024-6bj22-v3

Posted

Feb 10, 2025

Rixin Xie, Zhecun Shi, Linjun Wang

Coupled-Trajectory Surface Hopping with Sign Consistency

10.26434/chemrxiv-2024-9dzv5-v2

Posted

Feb 10, 2025

Douglas Chang, Joshua Richardson, Myung-Ryul Lee, David Lynn, Sean Palecek, Reid Van Lehn

Machine Learning-Driven Discovery of Highly Selective Antifungal Peptides Containing Non-Canonical β-Amino Acids

10.26434/chemrxiv-2024-gnpvz-v2

Posted

Feb 10, 2025

Polyelectrolyte brush at thermal equilibrium: A density functional theory approach

Mike Edwards

10.26434/chemrxiv-2025-tfls5-v2

Posted

Feb 10, 2025

David Ferguson, MRSB MRSC

Design of Partial Agonists of ADAMTS Metalloproteinases as Therapeutics for Neurodegenerative Diseases

10.26434/chemrxiv-2025-4n2nb-v2

Posted

Feb 10, 2025

Wouter Koopman, Jan Kutschera, Felix Stete, Matias Bargheer

Auger-excited Photoluminescence from Gold Nanoflowers

10.26434/chemrxiv-2024-fc23q-v2

Posted

Feb 10, 2025

Xiaohe Wang, Libo Li, Nana Yan, Lei Wang, Reisel Millán, Puxu Liu, Yueying Chu, Wei Gao, Jun Xu, Yida Zhou, Juping Xu, Wen Yin, Bao Yuan, Zhenduo Wu, Avelino Corma, Shutao Xu, Zhongmin Liu, Wenfu Yan, Peng Guo, Jinping Li, Mercedes Boronat, Jihong Yu

Gate-tailoring with protons and metal cations in a flexible zeolite for high-efficiency ethylene/ethane separation

10.26434/chemrxiv-2025-kt9ml

Posted

Feb 10, 2025

Frederik J. Stender, Marcel Risch

Different Reactions Define the Electrochemical Window in Imidazolium Ionic Liquids on Gold and Platinum Electrodes

10.26434/chemrxiv-2025-6628v

Posted

Feb 10, 2025

Ahram Kim, Nicolás M. Morato, Prabir Saha, Pascal Eyimegwu, Aqeel A. Niyaz, Rui Huang, R. Graham Cooks, Ryan M. Phelan, Jared Lewis

Selective Phosphorylation of Phenols and Benzenediols by the Kinase PsiK and Variants Thereof

10.26434/chemrxiv-2025-765rs

Posted

Feb 10, 2025

Eline Goffin, Laurynn Torfs, David Švestka, Kristien Erven, Kris Uyttersprot, Cindy Heens, Simon Wilms, Jef Rozenski, Eveline Lescrinier, Christophe Pannecouque, Peter Verwilst

Discovery and SAR Exploration of Novel Nanomolar 3,4-dihydroquinazolin-2(1H)-one Non-Nucleoside Reverse Transcriptase Inhibitors

10.26434/chemrxiv-2025-8l8jw

Posted

Feb 10, 2025

Anouk de Leeuw den Bouter, Adeline Miquelot, Larissa Brito, Pierre Olivier, John van der Schaaf

Modelling of formic acid production using solventless trialkylamine reduction strategies

10.26434/chemrxiv-2025-l4g7c

Posted

Feb 10, 2025

Bart Brouwer, Franco Della-Felice, Andy-Mark Thunnissen, Gerard Roelfes

Genetically Encoded 3-Aminotyrosine as Catalytic Residue in a Designer Friedel-Crafts Alkylase

10.26434/chemrxiv-2025-4jxdt

Posted

Feb 10, 2025

Nitesh Kumar, Vyacheslav Bryantsev

Structure and Dynamics of CO2 at the Air-Water Interface from Classical and Neural Network Potentials

10.26434/chemrxiv-2025-w5npj

Posted

Feb 10, 2025

Vipin Gavit, Nicole Hanania, Nadim Eghbarieh, Israa Shioukhi, Ahmad Masarwa

Programmable Strategies for the Conversion of Aldehydes to Unsymmetrical (Deuterated) Diarylmethanes and Diarylketones

10.26434/chemrxiv-2025-d9zv4

Posted

Feb 10, 2025

Inbal Lorena Eshel, Barkai Shahar, Sergio Barranco, Mónica Pérez-Temprano, Anat Milo

Probability Guided Chemical Reaction Scopes

10.26434/chemrxiv-2025-z0djf

Posted

Feb 10, 2025

Nia Pollard, A'Laura Hines, Andre Clayborne

Exploring Quantum Computing for Metal Cluster Analysis

10.26434/chemrxiv-2025-r43l4

Posted

Feb 10, 2025

Saikat Pal, Omid Jahanmahin, Shi Zhang, Tai-Sung Lee

Impact of Timestep on Energy Drift and Accuracy of Alchemical Free Energy Calculations

10.26434/chemrxiv-2025-jwkz1

Posted

Feb 10, 2025

Rishi Naga Jasti, Gaurav Sharma

Computational Modeling of Novel Anti-HpaA Protein Antibodies Targeting Helicobacter pylori in Gastric Cancer

10.26434/chemrxiv-2025-9ls1s

Posted

Feb 10, 2025

Jordan RIO, Quentin PESSEMESSE, Michele CASCELLA, Pierre-Adrien PAYARD, Marie-Eve L. PERRIN

Organozinc reagents in solution: insights from ab initio molecular dynamics and X-ray absorption spectroscopy

10.26434/chemrxiv-2024-0xd0x-v4

Posted

Feb 10, 2025

Enrico Falcone, Rosemary Tomey, Emma Turley, David Cannella, David Robinson, Luisa Ciano

De novo designed β-hairpin peptides mimicking the LPMO copper-binding histidine brace motif

10.26434/chemrxiv-2025-6mxw9-v2

Posted

Feb 10, 2025

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

Koichi Nishigaki

10.26434/chemrxiv-2024-n9q36-v2

Posted

Feb 10, 2025

Yusuke Yoneda, Tomoaki Konishi, Kensuke Suga, Shohei Saito, Hikaru Kuramochi

Excited-State Aromatization Drives Non-Equilibrium Planarization Dynamics

10.26434/chemrxiv-2024-2pc7l-v2

Posted

Feb 10, 2025

Huijie Zhang, Mohamed Saadeldin, Darren Buesen, Hamzah Elfaitory, Jakob Burger, Vincent Friebe, Jonas Honacker, Tobias Voepel, Alaa Oughli, Nicolas Plumeré

A Universal Oxygen Scavenger for Oxidase-based Biosensors

10.26434/chemrxiv-2024-trlwf-v2

Posted

Feb 10, 2025

Thomas Pickl, Patrick Mollik, Markus R. Anneser, Florian Sixt, Korbinian Geißer, Oksana Storcheva, Dominik Halter, Alexander Pöthig

Endohedral Coordination of Bulky Substrates in Metalloenzyme-like Organometallic Nanotubes

10.26434/chemrxiv-2025-rsgrl-v2

Posted

Feb 10, 2025

Tingting Zhai, Hao Wang, Sarah Beaudoin, Ran Zhang, Minkyoung Kwak, Shujin Hou, Zhengxiao Guo, Shannon Boettcher

Perovskite Catalysts for Pure-Water-Fed Anion-Exchange-Membrane Electrolyzer Anodes: Co-Design of Electrically Conductive Nanoparticle Cores and Active Surfaces

10.26434/chemrxiv-2025-b7prh

Posted

Feb 10, 2025

Xiaohui Chen, Zhibo Xie, Jiaojiao Wang, Wenwen Zhao, Xiufen Yan, Zeyu Liu, Cai Ning, Tian Lu

Obtaining (BN)4C10 with excellent optoelectronic properties by screening boron-nitrogen analogues of cyclo[18]carbon, (BN)nC(18-2n) (n = 1–9)

10.26434/chemrxiv-2025-drwgp

Posted

Feb 10, 2025

Luana Zagami, Cynthia Avedian, Mukund Sharma, Andrew Fraire, Clarissa Olivar, Daniel Hernangómez-Pérez, Michael Inkpen

Isotropically conducting tetraaryl osmium(IV), silane, and methane molecular wire junctions

10.26434/chemrxiv-2025-cjj3v

Posted

Feb 10, 2025

Dinesh Singh, Pankaj Poddar

Tuning the electric dipole transitions (5D0 → 7F2, and 5D0 → 7F4) in thin Eu-doped BiOCl nanosheets

10.26434/chemrxiv-2025-8q8jd

Posted

Feb 10, 2025

Neethu Kochukunnel Varghese, Elina Mkrtchian, Anshika Singh, Letizia Savio, Massimiliano Boccia, Vincenza Marzocchi, Antonio Comite

NiFe on CeO2, TiO2 and ZrO2 Supports as Efficient Oxygen Evolution Reaction Catalysts in Alkaline Media

10.26434/chemrxiv-2024-hsldj-v2

Posted

Feb 11, 2025

Diptesh Gayen, Yannik Schütze, Sebastien Groh, Joachim Dzubiella

Optimizing Cation-π Force Fields for Molecular Dynamics Studies of Competitive Solvation in Conjugated Organosulfur Polymers for Lithium-Sulfur Batteries

10.26434/chemrxiv-2025-n7s1r-v2

Posted

Feb 11, 2025

Peter Mastracco, Luke Nambi Mohanam, Giacomo Nagaro, Sangram Prusty, Younghoon Oh, Ruqian Wu, Qiang Cui, Allon Hochbaum, Stacy Copp, Sahar Sharifzadeh

Dynamic electronic structure fluctuations in the de novo peptide ACC-dimer revealed by first-principles theory and machine learning

10.26434/chemrxiv-2024-66dnq-v2

Posted

Feb 11, 2025

Francesco Serse, Matteo Salvalaglio, Matteo Pelucchi

First Principles Assessment of Solvent Induced Cage Effects on Intramolecular Hydrogen Transfer in the Free Radical Polymerization of Acrylates

10.26434/chemrxiv-2024-53jpl-v2

Posted

Feb 11, 2025

Daniel Falvey, Edward Chinn, Yue Li, Abigail Joyce

Selective Photo Labeling of Tryptophan with N-acetyl-L-Tryptophan Ethyl Ester and Peptide WWCNDGR

10.26434/chemrxiv-2025-96k9j

Posted

Feb 11, 2025

Microphase Separation Technique Mediated SiCN Ceramics: A Method for Mesostructuring of Polymer Derived SiCN Ceramics

Saravana K T Pillai

10.26434/chemrxiv-2025-jg6c9

Posted

Feb 11, 2025

Bence Ladóczki, László Gyevi-Nagy, Péter R. Nagy, Mihály Kállay

Enabling accurate and large-scale explicitly correlated CCSD(T) computations via a reduced-cost and parallel implementation

10.26434/chemrxiv-2025-t3z9k

Posted

Feb 11, 2025

Erik Weiand, Francisco Rodriguez-Ropero, Stefano Angioletti-Uberti, Daniele Dini, James P. Ewen

Modifying polyelectrolyte charge density and surface coverage for enhanced polyelectrolyte-surfactant lubrication of biomimetic interfaces

10.26434/chemrxiv-2025-rdgd5

Posted

Feb 11, 2025

Andreas Koellisch‐Mirbach, Inhee Park, Helmut Baltruschat

1 The Electrochemistry of Sodiumdodecylsulfonate on Au(111) in sulfuric acid – Voltammetry, Adsorbate structure and Friction

10.26434/chemrxiv-2025-c4gmj

Posted

Feb 11, 2025

Lucas Franco, Daniel Rodrigues, Gabriela Baumart, Flavia Gomes, Lídia Lima, Carlos Alberto Fraga, Pedro Pinheiro

Drug Repurposing by Virtual Screening: identification of new already approved ROCK inhibitors as promising drugs to target neurodegeneration

10.26434/chemrxiv-2025-340h4

Posted

Feb 11, 2025

Peter Canfield, Maxwell Crossley

The Polytope Formalism for Constitutional Isomerism and Isomerization

10.26434/chemrxiv-2025-bts3z

Posted

Feb 11, 2025

Casey Roos, S. Luke Schulert, Lara Zetzsche, Spencer McMinn, Angela Cheong, Eunjae Shim, Eugene Kwan, Alison Narayan

Access to enantioenriched atropisomers through biocatalytic deracemization

10.26434/chemrxiv-2025-6s0hk

Posted

Feb 11, 2025

Asaf Bolker, Irina Gouzman, Moshe Tordjman, Nurit Atar, Brian E. Riggs, Yakov Carmiel, Ronen Verker, Eitan Grossman, Rafi Kalish, Timothy K. Minton

Real-time Atomic Oxygen Detection Using Transition Metal Oxide Coated Hydrogen-Terminated Diamond Surface

10.26434/chemrxiv-2025-qh9rh

Posted

Feb 11, 2025

Yingdong Duan, Jianyuan Chen, Liang Cheng, Sanzhong Luo

Asymmetric Electrochemical Alkenylation by Synergistic Chiral Primary Amine and Naphthalene Catalysis

10.26434/chemrxiv-2025-z4hsr

Posted

Feb 11, 2025

Abhimanyu Shekhar, William Farlessyost, Shweta Singh

Dynamics and Resilience for Design of Sustainable Processes, Industrial Networks and Supply Chains: Review and Perspective

10.26434/chemrxiv-2025-bzv25

Posted

Feb 11, 2025

Galon Green, Kamal Uddin Ansari, Thejasree Munikrishna, Sagi Ezov, Donia Shamali, Orit Cohen, Daphna Shimon, Yuri Tulchinsky

Genie in a Bottle – Formation and Reactivity of an Elusive Monomeric Mn(IV)-Oxo Species Inside a Cavitand Pore

10.26434/chemrxiv-2025-133gp

Posted

Feb 11, 2025

Mikkel Schultz-Johansen, Jaagni Parnami, Inga Hellige, Jan-Hendrik Hehemann

Silica-based purification and desalting of fucoidan

10.26434/chemrxiv-2025-fc6bq

Posted

Feb 11, 2025

Dinesh Singh, Pankaj Poddar

Fabricating the self-supported superstructure of bismuth nanoparticles by tuning the temperature

10.26434/chemrxiv-2025-d0snr

Posted

Feb 11, 2025

Vijay Masand, Gaurav Masand, Sami A. Al-Hussain, Rahul Jawarkar, Vesna Rastija, Magdi E.A. Zaki

PyDescriptorC*: A Descriptor Calculation Tool for Decoding Chirality Cliffs and Revealing Hidden Patterns in Drug Discovery

10.26434/chemrxiv-2025-w3k4n

Posted

Feb 11, 2025

Sabrina Fonzo, Antigoni Bougatsia, Alfredo de la Peña Gonzales, Iulian Boboescu, Carl Safi, Lambertus Antonius Maria van den Broek, Herman de Beukelaer, Aldrik H Velders, vittorio saggiomo

Microalgae as source for SLA 3D printing resin

10.26434/chemrxiv-2025-vwxfq

Posted

Feb 11, 2025

Jun Wang, Lijuan Chen, Lan Huang, Tengfei Chen, Juqin Zeng, Wenbo Ju

Direct Carbonate Reduction on Sn Oxide Surface

10.26434/chemrxiv-2025-jcdht

Posted

Feb 11, 2025

MAURIZIO FAGNONI, Matteo Leone, Dalila Arnaldi

Beyond HAT: Harnessing TBADT for photocatalyzed C(sp3)-C(sp3) Bond Formation through Reductive SET

10.26434/chemrxiv-2025-n0dx2

Posted

Feb 11, 2025

Antoine Versini, Quentin Arias, Jonathan Boyer, Sandra Olivero, Etienne Brachet, Philippe Belmont, Véronique Michelet

Au(III)-Catalyzed Domino Cyclization / Functionalization Reactions: an Efficient Entry to Heterocycles

10.26434/chemrxiv-2025-z5cjr

Posted

Feb 11, 2025

Thomas P Forbes, Olivia Agolini, Zainab Altamimi, Jeffrey Lawrence

Personalized Medicine: A Quality by Design Approach to Printable Tablet Production

10.26434/chemrxiv-2025-l6gk4

Posted

Feb 11, 2025

Miguel Mellado-Hidalgo, Joan Conejos-Jalencas, Saúl F. Teloxa, Andrea Suárez-Herrera, Luke McCall, Anna Maria Costa, Pedro Romea Garcia, Fèlix Urpí, Gabriel Aullón, Cristina Puigjaner

Direct, asymmetric, and stereodivergent reactions of N-azidoacetyl thioimides with aromatic acetals catalyzed by chiral nickel(II) complexes. A new approach to the synthesis of syn- and anti-β-alkoxy-α-amino acids

10.26434/chemrxiv-2025-55sz5

Posted

Feb 11, 2025

Alexandre Simon, Virgile Rouffeteau, Camilla Acconcia, Sylvestre P. J. T. Bachollet, Jérémy Forté, Mariateresa Giustiniano, Laurence Grimaud, Maxime R. Vitale

Pseudo-4-Component Photoredox-catalyzed Alkylative Amidination / Carbamoylation of Styrenes with Isocyanides and Redox-Active Esters

10.26434/chemrxiv-2025-bvcvr

Posted

Feb 11, 2025

Przemysław Galek, Ahmed Bahrawy, Christin Gellrich, Nick Niese, Mohamed Abdullah, Martin Hantusch, Julia Grothe, Stefan Kaskel

Nanostructured h-WO₃-Based Ionologic Gates with Enhanced Rectification and Transistor Functionality

10.26434/chemrxiv-2025-3c9s0

Posted

Feb 11, 2025

HUI WANG, Yanan Sun, Thorsten Schultz, Katherine A. Mazzio, Vinita Ahuja, Yongchun Li, Volodymyr Baran, Norbert Koch, Philipp Adelhelm

SnS anodes with high volumetric capacity for Na-ion batteries and their characterization in ether and ester electrolytes

10.26434/chemrxiv-2025-8l8sm

Posted

Feb 11, 2025

Martina Rimmele, Stefania Moro, Troy L. R. Bennett, James M. Turner, Filip Aniés, Qiao He, Andrew J. P. White, Simon E. F. Spencer, Martin Heeney, Felix Plasser, Giovanni Costantini, Florian Glöcklhofer

Soluble Conjugated Polymers without Side Chains: Macrocycles as Comonomers

10.26434/chemrxiv-2025-jbkg8

Posted

Feb 11, 2025

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

G Sampath

10.26434/chemrxiv-2025-gsw8x

Posted

Feb 11, 2025

Nozomu Suzuki, Toyoko Suzuki, Hideto Minami

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

10.26434/chemrxiv-2025-bxmvx-v4

Posted

Feb 12, 2025

Peter Canfield, Maxwell Crossley

Rigorous Treatment of Polytopal Rearrangements Reveal Surprising Complexity of Stereoisomerism Configuration Landscapes

10.26434/chemrxiv-2025-tq00x

Posted

Feb 12, 2025

Philipp Groppe, Valentin Müller, Johannes Will, Xin Zhou, Kailun Zhang, Jörg Libuda, Tanja Retzer, Erdmann Spiecker, Julien Bachmann, Karl Mandel, Susanne Wintzheimer

Atomic layer deposition on spray-dried supraparticles to rationally design catalysts with ultralow noble metal loadings

10.26434/chemrxiv-2025-r2ph8

Posted

Feb 12, 2025

Ieva Goldberga, Trevys Chanal, Tristan Georges, Guillaume Laurent, Thierry Azaïs

Milliseconds time-scale controlled freeze-quench for solute intermediates analysis by solid-state NMR

10.26434/chemrxiv-2025-mjmc4

Posted

Feb 12, 2025

Kyrylo Tymoshenko, Svitlana Shishkina, Vitalii Palchykov

Ferrocene-containing tetrahydropyridazines via domino chemistry

10.26434/chemrxiv-2025-ddpk3

Posted

Feb 12, 2025

Bálint Tamás, Marvin Alberts, Teodoro Laino, Nina Hartrampf

Amino Acid Composition drives Peptide Aggregation: Predicting Aggregation for Improved Synthesis

10.26434/chemrxiv-2025-wjbmv

Posted

Feb 12, 2025

Leif-Thore Deck, Mercedeh Sadat Hosseinalipour, Marco Mazzotti

Spontaneous emergence of homochiral suspensions from racemic solutions via stochastic nucleation

10.26434/chemrxiv-2025-dqczr

Posted

Feb 12, 2025

ALESSANDRO BERSELLI, Maria Cristina Menziani, GiovanniMaria Piccini, Francesco Muniz-Miranda

Molecular-Level Mechanistic Insights into PETase-Catalyzed Plastics Hydrolysis from Accurate QM/MM Free Energy Calculations

10.26434/chemrxiv-2025-pkf5k

Posted

Feb 12, 2025

Lucina-May Nollen, David Meijer, Maria Sorokina, Justin van der Hooft

Biosynfoni: A Biosynthesis-informed and Interpretable Lightweight Molecular Fingerprint

10.26434/chemrxiv-2025-cwq74

Posted

Feb 12, 2025

Xin JIN, Kevin Jablonka, Elias Moubarak, Yutao Li, Berend Smit

MOFChecker: An algorithm for Validating and Correcting Metal-Organic Framework (MOF) Structures

10.26434/chemrxiv-2025-bh607

Posted

Feb 12, 2025

Justin Krampe, Vera Krewald

Decomposition of magnetic coupling in µ-oxo-bridged metal complexes

10.26434/chemrxiv-2025-gbcfl

Posted

Feb 12, 2025

Raphael Kircher, Jingyan Xu, Erik Van Dyke, Rozana Mazlumian, Dmitry Budker, Danila Barskiy

Benchtop Proton NMR Study of Hyperpolarized Charged and Neutral Ir-IMes Hydride Intermediates in Acetonitrile

10.26434/chemrxiv-2025-gvr5b

Posted

Feb 12, 2025

Thijs Stuyver, Olena Protsenko, Davide Avagliano, Thomas Ward

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

10.26434/chemrxiv-2025-dndx6

Posted

Feb 12, 2025

Li-Zhi Lin, Ling-Qi Huang, Shi-Wei You, Yi-Jan Huang, Francesco Zinna, Andrew Salij, Lorenzo Di Bari, Randall H. Goldsmith, Roel Tempelaar, Chia-Yen Huang, TzuLing Chen

Circularly Polarized Stimulated Emission from a Chiral Cavity Based on Apparent Circular Dichroism Organic Thin-Films

10.26434/chemrxiv-2025-2xsvw

Posted

Feb 12, 2025

Eric Abenojar, Ekta Minocha, Emmanuel Garcia Villatoro, Viraj Kirinda, Ashwani Gupta, Boyeong Kang, IkSung Cho, Vivian Zhang, Jae-Won Shin, Jason Wertheim, Julia Kalow

Reversibly photocontrolled polyacrylamide hydrogels for mechanobiology

10.26434/chemrxiv-2025-0dlbs

Posted

Feb 13, 2025

Subir Panja, Biprajit Paul, Chandan Nandi, Biju Majhi, Brindaban C Ranu

Ruthenium-Catalyzed One Pot Three Component Substrate Controlled Site Selective Annulation Reaction via Cascade Dehydrogenative Pathway for 4H-Benzo[d][1,3]oxazin-4-one Derivatives

10.26434/chemrxiv-2025-cgmkr

Posted

Feb 13, 2025

Brenden Pelkie, Sterling Baird, Eunice Aissi, Kenzo Aspuru-Takata, Yang Cao, Jin Hyun Chang, Kshitij Gambhir, Wm Salt Hale, Lucy Hao, Chance Hattrick, Jason Hein, Danli Luo, Owen Melville, Monique Ngan, Louie Lucas Bisgaard Nyeland, Nadya Peek, Maria Politi, Ethan Elliot Rajkumar, Alexander Siemenn, Blair Subbaraman, Sonya Vasquez, Jeffrey Watchorn, Wenyu Zhang, Rógvi Ziskason, Lilo Pozzo, Tonio Buonassisi, Tejs Vegge

Democratizing self-driving labs through user-developed automation infrastructure

10.26434/chemrxiv-2025-zhkrf

Posted

Feb 13, 2025

Ying Li, Li-Ming Zhang, Xue-Ting Li, Heng Liu, Ting-Ting Song, Ding-Wei Ji, Qing-An Chen

Stereoselective 1,3-Cyclotelomerization of Butadiene with Dienophiles under Nickel Catalysis

10.26434/chemrxiv-2025-v2650

Posted

Feb 13, 2025

The effect of polybutadiene chain architectures on the dynamic and mechanical properties of vulcanizates

Jakub Gabryś

10.26434/chemrxiv-2025-8pwqq

Posted

Feb 13, 2025

Meghna A. Manae, Jeremy O. Richardson

Temperature-Dependent Mechanistic Control of Nonadiabatic Tunnelling in Triplet Carbenes

10.26434/chemrxiv-2025-9k50r

Posted

Feb 13, 2025

Célest Mordechai Attiach, Mélanie Sebastien, Edouard Brosset-Heckel, Salvatore Cinquerrui, Antoine Maruani

Novel synthetic phospholipids for the preparation of thiol-responsive liposomes

10.26434/chemrxiv-2025-0mftt

Posted

Feb 13, 2025

Nicolas Nyssen, Gaël De Leener, Michel Luhmer, Benoit Colasson, Ivan Jabin, Aleksandar Višnjevac, Olivia Reinaud

Ligand exchange in TREN-based Cobalt (II) funnel complexes in the solid state

10.26434/chemrxiv-2025-mg4q6

Posted

Feb 13, 2025

Zhihao Yang, Xuan Liu, Yi-Xuan Chen, Yuting Gao, Hirofumi Maekawa, Tianyuan Zhang, Xin-Qi Hao, Mao-Ping Song

Mild and Scalable C4-Alkylation of Pyridine Derivatives: Enhanced Regioselectivity via Silane-Assisted Electroreduction

10.26434/chemrxiv-2025-pzlfx

Posted

Feb 13, 2025

Magdalena Wiloch, Dariusz Piekarski, Natalia Baran, Adam Kubas, Martin Jönsson-Niedziółka

Spectroelectrochemical properties of 8-aminoquinoline: voltammetric and computational studies

10.26434/chemrxiv-2025-2gxhd

Posted

Feb 13, 2025

Impact of octahedral aluminium sites on guest molecule adsorption in zeolites: A computational study of 5-fluorouracil in zeolite FAU

Michael Fischer

10.26434/chemrxiv-2025-bkwp1

Posted

Feb 13, 2025

Vladimir Rosenov Koynarev, Manuela Leal Nader, Kari Kristine Almåsvold Borgos, Henrique Muselli Cezar, Lionel Porcar, Theyencheri Narayanan, Michele Cascella, Reidar Lund

Beyond Structural Pores: Transient Permeabilization of Lipid Membranes by Antimicrobial Peptides

10.26434/chemrxiv-2025-bmtmq

Posted

Feb 13, 2025

Hassan Harb, Yunkai Sun, Rajeev Surendran Assary

The Hitchhiker's Guide to Socratic Methods in Prompting Large Language Models for Chemistry Applications

10.26434/chemrxiv-2025-djf43-v2

Posted

Feb 13, 2025

Chemical Education

Deriving the Isoelectric Point of Amino Acids from Acid-Base Equilibria

Gayan Senavirathne

10.26434/chemrxiv-2025-9tpw3-v2

Posted

Feb 13, 2025

Daniel Stopper, Irina Honin, Felix Feller, Finn Kristian Hansen

Development of Ethyl Hydrazide-Based Selective Histone Deacetylase 6 (HDAC6) PROTACs

10.26434/chemrxiv-2025-8dblf-v2

Posted

Feb 13, 2025

Xiaotong Liu, Yuhang Wang, Tao Yang, Xingchen Liu, Xiaodong Wen

AlchemBERT: Exploring Lightweight Language Models for Materials Informatics

10.26434/chemrxiv-2024-r4dnl-v2

Posted

Feb 13, 2025

Francesca Pallini, Giulia Garavaglia, Gabriele Paoli, Giuseppe Mattioli, Francesco Porcelli, Lorenzo Mezzomo, Domenico Antonio Florenzano, Riccardo Ruffo, Mauro Sassi, SARA MATTIELLO

Rationalized synthetic access to benzimidazoline based n-type dopant precursors

10.26434/chemrxiv-2025-m3mpv-v2

Posted

Feb 13, 2025

Stanislav Melnikov, Donghun Hwang, Bohyun Park, Martin Lutz, Mu-Hyun Baik, Daniel L. J. Broere

Ruthenium-Mediated Nucleophilic Aromatic Substitution of Hydrogen in Benzene

10.26434/chemrxiv-2024-mttp6-v2

Posted

Feb 13, 2025

Veer Bhatia, Divya Ramamoorthy

Structure-Based Drug Design to Discover Potential Hit Molecules for the Trim71 protein to prevent Congenital Hydrocephalus

10.26434/chemrxiv-2025-fh2v7

Posted

Feb 13, 2025

Mansu Kim, Jonghwan Park, Hyuk Choi, Sohui Kim, Injoon Jang, Hyun You Kim, Namgee Jung, Sung Jong Yoo, Joseph Hupp, Dongmok Whang

Enhancing Metal–Support Interactions of Ru Catalysts via Relaxation of Oxygen Vacancies for Hydrogen Production

10.26434/chemrxiv-2025-g62qh

Posted

Feb 13, 2025

Matthew Diamandas, Kane A. C. Bastick, Daniel Ou, Betty Huang, Andrei Yudin

A Nitrilium ion-trapping path to substituted thiadiazoles and oxadiazoles

10.26434/chemrxiv-2025-nqfl9

Posted

Feb 13, 2025

Guo Yujia, Mikhail Kabeshov, Tat Hong Duong Le, Samuel Genheden, Giulia Bergonzini, Ola Engkvist, Samuel Kaski

An Expert-Augmented Deep Learning Approach for Synthesis Route Evaluation

10.26434/chemrxiv-2024-tp7rh-v2

Posted

Feb 13, 2025

Jacek K. Wychowaniec, Ezgi Irem Bektas, Marcia Muerner, Jiranuwat Sapudom, Martin Šrejber, Marielle Airoldi, Roland Schmidt, Andrea J. Vernengo, Charlotte J.C. Edwards-Gayle, Paul Sean Tipay, Michal Otyepka, Jeremy Teo, David Eglin, Matteo D'Este

Self-assembly of Tyrosine-containing Peptides into Injectable Hydrogels with Distinct Nanostructures is Key in Determining Inflammatory Response of Macrophages

10.26434/chemrxiv-2024-bn5sm-v3

Posted

Feb 13, 2025

Christian Heinekamp, Cafer-Tufan Cakir, Ana Guilherme Buzanich, Konstantin Klementiev, Michael Römelt, Thomas Braun, Franziska Emmerling

A Kβ valence to core X-ray emission approach for fluorine and oxygen differentiation in Zr compounds

10.26434/chemrxiv-2025-3mzhb

Posted

Feb 13, 2025

Yifei Xu, Yunze Qiu, Hai Xiao, Bingjun Xu

Deconvolute the Impact of Microenvironment on Proton-Coupled Electron Transfers at Electrochemical Interfaces

10.26434/chemrxiv-2025-n2sxg

Posted

Feb 13, 2025

Bastien Luzel, Lucas Raggio, Eytan Benharrous, Julien Monot, Didier Bourissou, Didier Siri, Didier Gigmes, Catherine Lefay, Blanca Martin-Vaca, Yohann Guillaneuf

A Closer Look at the Substituent Effects on the Copolymerization of Thionolactones by Radical Ring-Opening Polymerization

10.26434/chemrxiv-2025-cfz52

Posted

Feb 13, 2025

Soorya Saravanan, Utkarsh Vijay, Sophie Tran, Maris Minna Mathew, Desislava Yordanova Apostolova, Inaki Gandarias, Aubin Leclere, Romain Lelong, Alejandro A. Franco

Metaverse For Battery Manufacturing: Connecting Students From Different Geographical Locations To Solve Battery Manufacturing Problems In The Virtual Reality Space

10.26434/chemrxiv-2025-3484j

Posted

Feb 13, 2025

Yakui Deng, Gaoyu Liu, Annie Brûlet, Patrick Keller, Min-Hui Li

Polymer conformation changes observed with the naked eye in a liquid crystal elastomer and their use to produce adjustable and multidirectional deformations

10.26434/chemrxiv-2025-w9lt0

Posted

Feb 13, 2025

Ashutosh Sahoo, Ashvini Patel, Roger Lalancette, Frieder Jaekle

B ← N Lewis Pair Fusion of N,N-Diaryldihydrophenazines: Effect on Structural, Electronic, and Emissive Properties

10.26434/chemrxiv-2025-cw0kl

Posted

Feb 13, 2025

Zachary Smith, Davide Branduardi, Dmitry Lupyan, Giulia D'Arrigo, Pratyush Tiwary, Lingle Wang, Goran Krilov

Towards automated physics-based absolute drug residence time predictions

10.26434/chemrxiv-2025-wg75c

Posted

Feb 13, 2025

Lili Fang, Renpeng Zhou, Jin Zhu

Room Temperature Ruthenium-Catalyzed Coupling of Cyclopropanols and α-Diazo-β-Ketoesters to α-Ester-δ-Diketones

10.26434/chemrxiv-2025-wz11n

Posted

Feb 13, 2025

Yota Sakakibara, Takumi Kinoshita, Kazuki Hirate, Kosuke Hamawaki, Shoma Chiba, Kosuke Terada, Kei Murakami

Taming Distonic Radical Cations for Precise gamma-C–H Functionalization of Alkylamines

10.26434/chemrxiv-2025-srlvk

Posted

Feb 13, 2025

Bartosz Tyrcha, Tarun Gupta, Konrad Patkowski, Piotr Szymon Żuchowski

Analytical derivatives of symmetry-adapted perturbation theory corrections for interaction-induced properties

10.26434/chemrxiv-2025-91mps

Posted

Feb 13, 2025

José Luís Velázquez-Libera, Rodrigo Recabarren, Esteban Vöhringer-Martinez, Yamisleydi Salgueiro, J. Javier Ruiz-Pernía, Julio Caballero, Iñaki Tuñón

Multi-objective evolutionary strategy for improving semiempirical Hamiltonians in the study of enzymatic reactions at the QM/MM level of theory

10.26434/chemrxiv-2025-pvztk

Posted

Feb 13, 2025

Krishna Kaushik, Sakshi Mehta, Sujit Kamilya, Subrata Ghosh, Niéli Daffé, Pradip Kumar Mondal, Santosh Panjikar, Jan Dreiser, Dohyun Moon, Radovan Herchel, Yanling Li, Mathieu Rouzières, Abhishake Mondal

Achieving Multiway Switching in 2D Hexagonal Networks: A Molecular Engineering Strategy to Design Ambient Temperature Bistable Materials

10.26434/chemrxiv-2025-4n622

Posted

Feb 13, 2025

Lucas Franco, Marina Alves, Carlos Mauricio Sant'Anna, Isadora Bastos, Regina Barroso, Fanny Costa, Fabio Furlan, Carlos Fraga, Eliezer Barreiro, Lídia Lima, Daniel Rodrigues, Pedro Pinheiro

Exploring the Conformational Effects of N- and C-Methylation of N-acylhydrazones

10.26434/chemrxiv-2025-bq95l

Posted

Feb 13, 2025

Adrien Combourieu, Stella Christodoulou, Laurent Maron, Eachann Assendjee, Nicolas Casaretto, Akos Banyasz, Olivier Maury, Matthew Gregson, Ashley Wooles, Stephen Liddle, Cedric Tard, Gregory Nocton, Grégory Danoun

Photochemical Single Electron Transfer Activation of Alkyl- and Aryl-halides by a Cerium(III) Triamidoamine Complex

10.26434/chemrxiv-2025-stwm1

Posted

Feb 13, 2025

Text2Struc: Programmatic Crystal Structure Generation with Fine-Tuned Large Language Models

Viktoriia Baibakova

10.26434/chemrxiv-2025-pvgp0-v2

Posted

Feb 13, 2025

Álvaro Serrano-Morrás, Yvonne Westermaier, Maciej Majewski, Xavier Barril

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

10.26434/chemrxiv-2025-tq3bh

Posted

Feb 13, 2025

Wonmuk Hwang, James Gonzales, Bernard Brooks

Gauss-Legendre-Spherical-t (GLST) Cubature-Based Factorization of Long-Range Electrostatics in Simulations

10.26434/chemrxiv-2025-q8q77

Posted

Feb 13, 2025

Carlos Chu-Jon, Eli Martinez, Andressa Bertolazzo, Aditya Koneru, Subramanian Sankaranarayanan, Jeffrey Rimer, Valeria Molinero

From Non-Classical to Classical: Crystallization Seeds Reshape Nucleation Mechanisms

10.26434/chemrxiv-2025-74hf0

Posted

Feb 14, 2025

Angus Shephard, Lucie Pedussaut, Linda De Marchi, Luca Demonti, Thayalan Rajeshkumar, Nicolas Casaretto, Laurent Maron, Grégory Danoun, Thomas Simler, Gregory Nocton

Room Temperature Dinitrogen Cleavage and Hydrogenation with Organometallic Complexes of Uranium

10.26434/chemrxiv-2025-grk3r

Posted

Feb 14, 2025

Ren Muramatsu, Hiroshi Eguchi, Kenji Nagata

Organic–inorganic hybrid solid lubricants based on 2D silver thiolate coordination polymers featuring precise interlayers

10.26434/chemrxiv-2025-t5whw

Posted

Feb 14, 2025

Yuuki Hagiwara, Tatsu Kuwatani

Precision in peak parameter estimation for Gaussian and Lorentzian profiles: Guidelines for instrument optimization

10.26434/chemrxiv-2025-0zqll

Posted

Feb 14, 2025

Miriam Peña Figueroa, Laura Saa, Aitziber L. Cortajarena, Jose A. Pomposo, Alberto Alvarez-Fernandez, Ester Verde Sesto, Armando Maestro

Surface-Adaptive Anti-Biofouling Coatings Based on Amphiphilic P(OEGMA-co-AEMA) Copolymers: Synthesis, Characterization, and Performance Evaluation

10.26434/chemrxiv-2025-1z3h4

Posted

Feb 14, 2025

Aleksei Makogon, Leonardo Bertolucci Coelho, Jon Ustarroz, Frédéric Kanoufi, Slava SHKIRSKIY

Improving Pitting Corrosion Prediction Accuracy in 316L Stainless Steel through the Synergy of Predictive Machine Learning and Reflective Microscopy

10.26434/chemrxiv-2025-xqprl

Posted

Feb 14, 2025

Henrik Terholsen, Lisa Medema, Elizaveta Chernyshova, Alejandro Prats Luján, Gerrit J. Poelarends, Sandy Schmidt

Nitroreductase-triggered indazole formation

10.26434/chemrxiv-2025-2hs17

Posted

Feb 14, 2025

Liang Guo, Tianjiao Mao, Liang Lu, Yipi Xiao, Fanrong Ai, Jiani Wang, Jing Yao, Xiluan Yan, Huan Li

A Theoretical Framework for Absolute Quantification in Digital Immunoassays and the Advancements in Droplet-Based Digital Immunoassay Methodologies

10.26434/chemrxiv-2024-19rj6-v4

Posted

Feb 14, 2025

Thomas Nevolianis, Jonathan Zheng, Simon Müller, Matthias Baumann, Sofja Tshepelevitsh, Ivari Kaljurand, Ivo Leito, Irina Smirnova, William Green, Kai Leonhard

Solvation free energies of anions: from new reference data to predictive models

10.26434/chemrxiv-2025-8bj2t-v2

Posted

Feb 14, 2025

John Pinti, Owen Szeglowski, Rachel Snider, Matthew Crawley, Timothy Cook

Synthesis of tetra-porphyrin tubes for catalysis and host-guest chemistry

10.26434/chemrxiv-2025-gxtfp-v2

Posted

Feb 14, 2025

Matthieu Hicguet, Olivier Mongin, Fabienne Berrée, Yann Trolez

Synthesis of an ultra-bright rotaxane with threaded BODIPY stoppers

10.26434/chemrxiv-2025-pxqqx-v2

Posted

Feb 14, 2025

Silas Wurnig, Maria Hanl, Thomas Geiger, Shiyang Zhai, Ina Dressel, Dominika Pieńkowska, Radosław Nowak, Finn Kristian Hansen

Light-Activatable Photochemically Targeting Chimeras (PHOTACs) Enable the Optical Control of Targeted Protein Degradation of HDAC6

10.26434/chemrxiv-2024-cs18b-v2

Posted

Feb 14, 2025

Jamie Allen, Tobias Krämer, Lydia G. Barnes, Rebecca R. Hawker, Kuldip Singh, Alexander F. R. Kilpatrick

Organozinc β-thioketiminate complexes and their application in ketone hydroboration catalysis

10.26434/chemrxiv-2024-1x9k1-v2

Posted

Feb 14, 2025

Sadashiva Rampur, Mahesh Kumar V. K., Pavan R. Pelli, Senjuti Sarkar, Samayeta Pramanik, Upama Majumder, Shravanthi S., Bhavana Meenakshi, Srinidhi G. Santhanakrishnan, Rushi Pendem, Tanushree Ghosh, Deepesh Nagarajan

The distribution of groundwater uranium in Chintamani village, Karnataka, India

10.26434/chemrxiv-2025-b3z4h-v2

Posted

Feb 14, 2025

Saquib Farooq, Javid Ahmad Malla, Miroslava Nedyalkova, Rafael Freire, Indradip Mandal, Aurelien Crochet, Stefan Salentinig, Marco Lattuada, Charlie McTernan, Andreas Kilbinger

Rapid Water Permeation by Aramid Foldamer Nanochannels with Hydrophobic Interiors

10.26434/chemrxiv-2025-lz9xt

Posted

Feb 14, 2025

Shan Hu, Jinnawat Jongkhumkrong, Oznur OLMEZ, Diqi Yan, James D. Sitter, Hao Liu, Akshani Anjula Wijesooriya, Michael Walla, William Cotham, Aaron K. Vannucci, Qian Wang

Cyclopropanol - A Caged Dual-Functional Warhead for Selective Electrochemical Bioconjugation

10.26434/chemrxiv-2025-ghsvg

Posted

Feb 14, 2025

Convolutional Neural Network Based Characterization of Atomic Diffusion from Spectroscopic Imaging

Protyush Sahu

10.26434/chemrxiv-2025-p15v7

Posted

Feb 14, 2025

Wen-Long Xue, Alexander Klein, Mounir El Skafi, Jan-Benedikt Weiß, Felix Egger, Hui Ding, Suresh Vasa, Christian Liebscher, Mirijam Zobel, Rasmus Linser, Jin-Chong Tan, Sebastian Henke

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

10.26434/chemrxiv-2025-x9s5h

Posted

Feb 14, 2025

Joshua B. Starrett, Simon M. Iveson, Kevin P. Galvin

Empirical Evidence for Fermi-Dirac Classification of Minerals by Particle Size

10.26434/chemrxiv-2025-v3c87

Posted

Feb 14, 2025

James Gonzales, Wonmuk Hwang, Bernard Brooks

A Parallel CUDA Implementation of the Gauss-Legendre-Spherical-t Method for Electrostatic Interactions

10.26434/chemrxiv-2025-904ch

Posted

Feb 14, 2025

Quentin Moana Perrin, Ali Miserez

Organoids Producing Materials

10.26434/chemrxiv-2025-x885b

Posted

Feb 14, 2025

Kenichi Kato, Seina Okada, Motohiro Mizuno, Nobuyoshi Seto, Ryo Iwano, Shunsuke Ohtani, Tomoki Ogoshi

Linker-Dependent Gas Adsorption of Network Polymers Using Aminated Trinaphtho[3.3.3]propellane

10.26434/chemrxiv-2025-pkb6x

Posted

Feb 14, 2025

Yong Rui Poh, Xiao Chen, Hai-Ping Cheng, Joel Yuen-Zhou

Electron Sextets as Optically Addressable Molecular Qubits: Triplet Carbenes

10.26434/chemrxiv-2025-px2sj

Posted

Feb 14, 2025

Husam Nassar, Anne-Christin Sarnow, Ismail Celik, Mohamed Abdelsalam, Dina Robaa, Wolfgang Sippl

Ternary Complex Modeling, Induced Fit Docking and Molecular Dynamics Simulations as a Successful Approach for the Design of VHL-mediated PROTACs Targeting the Kinase FLT3

10.26434/chemrxiv-2025-2n40d

Posted

Feb 14, 2025

Raktim Baruah, Krishan Kumar, Jan Dellith, Maria Wächtler

Tuning high-order multiexciton properties of CdSe quantum dots via size and surface modification

10.26434/chemrxiv-2025-zd0zm

Posted

Feb 14, 2025

Rikuto Kashiyama, Hiroyuki Watanabe, Takahiro Akasaka, Hiroyuki Fujimoto, Masashi Murakami, Kazuhiro Ooe, Atsushi Toyoshima, Kazuma Nakashima, Masahiro Ono

Feasibility of Targeted Alpha Therapy for Alzheimer's Disease Using 211At-labeled Agent Targeting Amyloid-β Aggregates

10.26434/chemrxiv-2025-6qdbr

Posted

Feb 14, 2025

Yanbo Mei, Xue-Yi He, Jiancheng Li, Mo Liu, Qiuming Liang, Chengbo Yang, Liu Leo Liu

Carbene-Supported Triphosphorus Anion

10.26434/chemrxiv-2025-n4pfz

Posted

Feb 14, 2025

Natural Language Processing for Automated Workflow and Knowledge Graph Generation in Self-Driving Labs

Bastian Ruehle

10.26434/chemrxiv-2025-0p7xx

Posted

Feb 14, 2025

Pit Steinbach, Christoph Bannwarth

Acceleration of semi-empirical electronic structure theory calculations on consumer-grade GPUs using mixed precision density matrix purification

10.26434/chemrxiv-2025-dqh6v

Posted

Feb 14, 2025

Agriculture and Food Chemistry

Oyiyechukwu Elizabeth Chikelu, Juliet Nnenna Udeh, Chiamaka Vivian Ugwu

Impact of Fermentation Duration on the Nutritional, Anti-Nutritional, and Functional Characteristics of Colocasia Esculenta.

10.26434/chemrxiv-2025-hzxjv

Posted

Feb 14, 2025

Samuel Horsewill, Tajrian Chowdhury, Anna Bailey, William Peveler, Gordon Hedley, Claire Wilson, Joy Farnaby

Synthesis of radical-bridged lanthanide heterobimetallic complexes

10.26434/chemrxiv-2025-1bkrg

Posted

Feb 14, 2025

Farideh Narouei, Zifeng Tang, Shiqi Wang, Raabia Hashmi, David Welch, Sandhya Sethuraman, David Brenner, V. Faye McNeill

Effects of Germicidal Far-UVC on Ozone and Particulate Matter in a Conference Room

10.26434/chemrxiv-2024-l6k59-v3

Posted

Feb 14, 2025

Wenbo Yu, Shashi Kumar, Mingtian Zhao, David Weber, Alex MacKerell

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

10.26434/chemrxiv-2025-5bc2t-v2

Posted

Feb 14, 2025

Lucas G. Balzat, Yan Li, Sascha Dums, Igor Moudrakovski, Kristina Gjorgjevikj, Armin Schulz, Yuheng Li, Simon Krause, Pieremanuele Canepa, Bettina V. Lotsch

Structure and transport properties in the pseudo-binary phase system Li4SiS4 – Li4SnS4

10.26434/chemrxiv-2025-bssbr

Posted

Feb 14, 2025

Bikash Ranjan Isaac, Sankeerth Satish, S. Sreedeep, Sangram Mohapatra, Subbiah Alwarappan, Vijayamohanan K. Pillai

Tailoring Phosphorene Quantum Dot via Electrochemical Methods for Enhanced Capacity Na-ion Batteries

10.26434/chemrxiv-2025-kj2nm

Posted

Feb 14, 2025

Si-Kai Chen, Miguel LopezTena, Francesco Russo, Emma E. watson, Millicent Dockerill, Javier Cabellogarcia, Sofia Barluenga, Nicolas Winssinger

DNA-Drug Conjugates (DDCs) for computed delivery

10.26434/chemrxiv-2025-m8262

Posted

Feb 14, 2025

Andrea Volpe, Chiara Pelosi, Celia Duce, Gianluca Ciancaleoni, Luca Bernazzani

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

10.26434/chemrxiv-2025-w2qd3

Posted

Feb 14, 2025

Alessandro Amadeo, Marco Francesco Torre, Klaudia Mràzikovà, Franz Saija, Sebastiano Trusso, Jing Xie, Matteo Tommasini, Giuseppe Cassone

Hydrogen Bonds under Electric Fields with Quantum Accuracy

10.26434/chemrxiv-2025-v69sh

Posted

Feb 14, 2025

Julie Christine Hamer Larsen, Astrid Nymann Porsgaard, Leander Vinding, Aleksandra Smolska, Jonathan Quinson

Room temperature synthesis of surfactant-free gold nanoparticles in alkaline water-alcohols solutions: Benefits of [ethanol+glycerol] mixtures

10.26434/chemrxiv-2025-ct21t

Posted

Feb 14, 2025

Kele Xu, Guojiang Zhao, Zheng Cheng, Tianjiao Wan, Ming Feng, Shuqi Lu, Hongshuai Wang, Zijian Gao, Qi Ou, Liang Hu, Dawei Feng, Zifeng Zhao, Zhifeng Gao

FAST AND FLEXIBLE 3D MOLECULE DESIGN FRAMEWORK FOR NOVEL ORGANIC OPTOELECTRONIC MATERIALS

10.26434/chemrxiv-2025-kwdbd

Posted

Feb 14, 2025

Ultrasound-Driven Radical Expansion: Unlocking Novel Chemical Pathways

Rand Ranj Adil

10.26434/chemrxiv-2025-0nx8j

Posted

Feb 14, 2025

Hong Chen, Roland Schoch, Jean-Noel Chotard, Yannick Thiebes, Kerstin Wissel, Rainer Niewa, Matthias Bauer, Oliver Clemens

Revealing a novel intercalation nature of high-capacity conversion cathode materials for Fluoride-Ion Batteries by Operando Studies

10.26434/chemrxiv-2025-n2wh8

Posted

Feb 15, 2025

T. Harri Jones, Christopher Bradshaw, John Ward, Barry Blight

Automation Accelerated screening of H-Bond-Rich Iridium Photosensitisers for Hydrogen Generation

10.26434/chemrxiv-2025-ngxc3

Posted

Feb 15, 2025

Lukas Müller, Anna Zehetmeier, Anna Höfling, Henrik Gaß, Johannes Voß, Daniel Krappmann, Linda Rockmann, Elias Harrer, Dirk Zahn, Andreas Hirsch, Marcus Halik

Tailorable nanoparticles for magnetic water cleaning of polychlorinated biphenyls (PCBs)

10.26434/chemrxiv-2025-v6tn8

Posted

Feb 15, 2025

Bo Liu, Dingyi Zhao, Katelyn Lyle, Xintong Yuan, Po-Hung Chen, Xinyue Zhang, Jin Koo Kim, Tian-Yu Wang, Haoyang Wu, Chongzhen Wang, Jiayi Yu, Keyue Liang, Jung Tae Kim, Kaiyan Liang, Yuzhang Li

A quantitative figure of merit for battery SEI films and their use as functional solid-state electrolytes

10.26434/chemrxiv-2025-r4t5c

Posted

Feb 15, 2025

Madi Arsakay, Boyuan Shen, Xiao Chen, Hao Xiong, Korlan Duisenova, Alisher Fatkhulloev, Carola Vorndran, Guangwu Yang, Bayrammuhammet Annageldyyev, Sun Hwa Lee, Won Kyung Seong, Matthias Thommes, Fei Wei, Rodney Ruoff

Study of evolution of three-dimensional porous structure in zeolite-templated carbons

10.26434/chemrxiv-2025-9gg7z-v2

Posted

Feb 17, 2025

Nico Gino Kub, Robin Sievers, Marc Reimann, Tim-Niclas Streit, Simon Steinhauer, Johanna Schlögl, Martin Kaupp, Moritz Malischewski

Coexistence of Metallocene Cations and Anions

10.26434/chemrxiv-2025-wp0nd

Posted

Feb 17, 2025

Sara Sparascio, Gabriele Scarica, Alessandro Cerveri, Giulia Russo, Davide Spataro, Luciano Marchiò, Matteo Lanzi, Giovanni Maestri

Synthesis of vinyl- azetidines and beta-lactams from allenamides via energy-transfer relay

10.26434/chemrxiv-2025-vc37r

Posted

Feb 17, 2025

Yaroslav Holik, Dinakaran Murugesan, Stephen Patterson, Susan Wyllie, Ian, H. Gilbert, Fabio Zuccotto, Gary, J. Tarver

Design and Construction of a Fully Functionalised Probe Library for Mode of Action Studies

10.26434/chemrxiv-2025-4vn1q-v4

Posted

Feb 17, 2025

Radu A. Talmazan, Jakob Gamper, Ivan Castillo, Thomas S. Hofer, Maren Podewitz

From Data to Chemistry: Revealing Causality and Reaction Coordinates through Interpretable Machine Learning in Supramolecular Transition Metal Catalysis

10.26434/chemrxiv-2024-nd20j-v2

Posted

Feb 17, 2025

Paola Alletto, Ana M. Garcia, Federica Piccirilli, Silvia Marchesan

Co-assembly or self-sorting in supramolecular hydrogels? Nano-IR sheds light on tripeptide assemblies

10.26434/chemrxiv-2025-qfj9j

Posted

Feb 17, 2025

The Unique Factor Governing Atomistic Rh-Catalyzed Dehydrogenation of CH₄

Changqing Sun

10.26434/chemrxiv-2025-g0jdg

Posted

Feb 17, 2025

Rajat Goel, Nir Goldman, Ambarish Kulkarni

Electronic and Geometric contributors to Hydrogen Binding in Uranium Oxide Grain Boundaries

10.26434/chemrxiv-2025-1l111-v2

Posted

Feb 17, 2025

Leon Merker, Markus Blessing, Bojing Zhang, Helge Sören Stein

Information dense and industry scalable accelerated formation

10.26434/chemrxiv-2025-9zf4v

Posted

Feb 17, 2025

William Lawless, Mark Eschenfelder, Robert Sparks, Sarah Lawless, Stephanie Krzypkowski, Kenyon Daniel, Wayne Guida

Detection and Quantification of Changes in Oligomeric States of STING at Attomolar Concentrations of Analyte

10.26434/chemrxiv-2024-hjvh3-v5

Posted

Feb 17, 2025

Corey Johnson, Dimuthu A. Vithanage, Gha Young Lee, Bradley L. Pentelute, John S. Albin

Automated Flow Synthesis of Combinatorial Protein Libraries

10.26434/chemrxiv-2025-mn6ct

Posted

Feb 17, 2025

Yu Wang, Sijia Zhou, Yongjun Zhen, Yongji Wang, Yuhua Hou, Kaiqing Wu, Chaofeng Huang, Songqin Liu, Yanfei Shen, Ran Chen, Yuanjian Zhang

Measurements of Local pH Gradients for Electrocatalysts in Oxygen Evolution Reaction by Electrochemiluminescence

10.26434/chemrxiv-2024-l831h-v2

Posted

Feb 17, 2025

Gabriella Morin, Christina McCabe, Douglas Turnbull, Victoria Pham-Tran, Marc-André Légaré

Metal-Free Catalytic Cross-Coupling of Esters and Boranes

10.26434/chemrxiv-2025-qfdlq

Posted

Feb 17, 2025

Ryota Ozawa, Tetsuya Yamamoto

Synthesis of α,α-Difluoro-β-amino Amides using Aldimines and Bromodifluoroacetamides via Zinc-Promoted Reformatsky Reaction

10.26434/chemrxiv-2025-3dn5z

Posted

Feb 17, 2025

Jin Xiao, Yingfeng Zhang, Bowen Li, Shuwen Zhang, Ya Gao, Han Wang, John Z.H. Zhang, Tong Zhu

A Deep Learning-Augmented Density Functional Framework for Reaction Modeling with Chemical Accuracy

10.26434/chemrxiv-2024-vx4tb-v3

Posted

Feb 17, 2025

Steven William Rutherford

Novel Evaluation of Hydrophobicity in Micropores of Nanostructured Metal-Organic Framework Materials from a Unified Isotherm Analysis

10.26434/chemrxiv-2024-h1x6w-v4

Posted

Feb 17, 2025

Graphically revealing weak interactions in dynamic environments using amIGM method

Tian Lu

10.26434/chemrxiv-2025-zts13

Posted

Feb 17, 2025

Volkan Kilinc, Joel Henzie, Emmanuel Picheau, Yusuke Yamauchi, Jonathan Hill

DNA Chromopods: Engineering Chromosome-Inspired Nanoarchitectures as Protocell Blueprints

10.26434/chemrxiv-2025-9q3xk

Posted

Feb 17, 2025

Chinnabattigalla Sreenivasulu, Perla Ramesh, Dakoju Ravi Kishore, Dasari Srinivas, Gedu Satyanarayana

An Oxidative Palladium-Catalyzed Remote meta–Selective Homo-Biaryl-Coupling Assisted by Nitrile Directing Templates

10.26434/chemrxiv-2025-2mj5p

Posted

Feb 17, 2025

Naoyuki Nishimura, Hiroyuki Kanda, Takurou N. Murakami

Spontaneous Perovskite Passivators Effectively Combined with PTAA Hole Transport Materials in Perovskite Solar Cells

10.26434/chemrxiv-2025-j0pmk

Posted

Feb 17, 2025

Smahane Dahbi, Angelika D. Rosa, Alain Manceau, Stephan N. Steinmann

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

10.26434/chemrxiv-2025-wnfmp

Posted

Feb 17, 2025

Priyanka Nath, Debanjan Bagchi, Avijit Maity, Huma Tabassum, Suman Choudhury, Naveen Kumar, Anjan Chakraborty

Interaction of Metal Ion Stabilized Oligomeric Dipeptide with Lipid Membrane: Concurrent Observations of Supported Lipid Membrane, Wetting and Uptake

10.26434/chemrxiv-2025-vcwq2

Posted

Feb 17, 2025

Lars Klemeyer, Francesco Caddeo, Tjark L.R. Gröne, Sani Y. Harouna-Mayer, Brian Jessen, Cecilia A. Zito, Jagadesh Kopula Kesavan, Ann-Christin Dippel, Fernando Igoa Saldaña, Olivier Mathon, Pieter Glatzel, Dorota Koziej

Spatially Resolved In Situ HERFD-XANES studies of ZnS Nanoparticle Synthesis at the Water-Toluene Interface

10.26434/chemrxiv-2025-800wx

Posted

Feb 17, 2025

Dmitriy Makarov, Nikolai Kalikin, Yury Budkov, Pavel Gurikov, Sergey Kruchinin, Abolghasem Jouyban, Michael Kiselev

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

10.26434/chemrxiv-2025-17w5j

Posted

Feb 17, 2025

Ida Moszczyńska, Marek Szafrański, Andrzej Katrusiak

New Osmocene and Ruthenocene Phases Reveal the Common Conformational Behavior Regulated by Anagostic Bonds in Prototypical Metallocenes

10.26434/chemrxiv-2025-c498w

Posted

Feb 17, 2025

Yongxin Li, Angelina Osipyan, Niels A.W. de Kok, Simon Schröder, Maria Founti, Peter Fodran, Ronald van Merkerk, Artur Maier, Dirk Tischler, Sandy Schmidt

Access to nitrogen-nitrogen bond-containing heterocycles through substrate promiscuity of piperazate synthases

10.26434/chemrxiv-2025-f1l90

Posted

Feb 17, 2025

Nikol K. Dimitrova, Mihail T. Georgiev, Svetoslav E. Anachkov

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

10.26434/chemrxiv-2025-46341

Posted

Feb 17, 2025

James Gayvert, Alyssa Kranc, Ruslan Tazhigulov, Ksenia Bravaya

eMap 2.0: A web-based platform for identifying electron transfer pathways in proteins and protein families

10.26434/chemrxiv-2025-bvnp7

Posted

Feb 17, 2025

Pavel Khramtsov, Anastasia Novokshonova, Zarina Galaeva, Maria Morozova, Tatiana Bezukladnikova, Mikhail Rayev

A Systematic Investigation of TMB Substrate Composition for Signal Enhancement in ELISA

10.26434/chemrxiv-2025-rjw27

Posted

Feb 17, 2025

Maggiore Antonio, Daniele Conelli, Roberto Grisorio, Gian Paolo Suranna, Vincenzo Maiorano, Andrzej Sobolewski, Wolfgang Domcke, Fabien Miomandre, Pierre Audebert

New heptazines bearing strongly electron-donating substituents with quasi-degenerate singlet and triplet excited states: an experimental and computational study

10.26434/chemrxiv-2025-9t0z9

Posted

Feb 17, 2025

Saly Hawila, Buqin Xu, Florian Massuyeau, Romain Gautier, Nathalie Guillou, Alexandra Fateeva, Sébastien Lebegue, Inhwan Oh, Won June Kim, Gilles Ledoux, Miguel Monge, Adel Mesbah, Aude Demessence

Red emissive 1D Copper(I) Thiolates vs. green emissive 2D Copper(I) Halide Thiolates displaying second harmonic generation and two-photon absorption processes

10.26434/chemrxiv-2025-w3tzb

Posted

Feb 17, 2025

Ljiljana Stojanovic, Michael Dommett, Rachel Crespo Otero

Origins of crystallisation-induced dual emission of terephthalic and isophthalic acid crystals

10.26434/chemrxiv-2025-42hh2

Posted

Feb 17, 2025

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

Oleg Gromov

10.26434/chemrxiv-2024-k2k3l-v2

Posted

Feb 18, 2025

Jia Ge, Jiduo Zhang, Moran Xu, Ming Wu, Zequan Yao, Guoyu Fu, Wenchang Zhang, Brian G. Falzon, Giuseppe Catalanotti, Jinyang Xu, Yan Jin, Dan Sun

Intelligent machining of CFRP composites via data-driven prediction and optimization: Advances, challenges and future prospects

10.26434/chemrxiv-2025-b1jjg

Posted

Feb 18, 2025

Shuqin Chen, Donglei Fan, Peer Fischer, Ambarish Ghosh, Kerstin Göpfrich, Ramin Golestanian, Henry Hess, Xing Ma, Bradley Nelson, Tania Patiño, Jinyao Tang, Katherine Villa, Wei Wang, Li Zhang, Ayusman Sen, Samuel Sánchez

Nanomotors: 20 years anniversary and future roadmap

10.26434/chemrxiv-2025-lczw9

Posted

Feb 18, 2025

Letian Wang, Wencan Wang, Xinyi Zhu, Chenming Tang, Xiaodong Jing, Yahui He, Justin Amengual, Yao Lin, Zhixiang Yu, Hua Lu

Ring-opening Polymerization of Unprotected Hydroxyproline N-Carboxyanhydride for the Facile Synthesis of Linear and Branched Poly-L-hydroxyproline

10.26434/chemrxiv-2024-k9w3s-v2

Posted

Feb 18, 2025

Pinwen Cai, Chiara Disraeli, Basilius Sauter, Saule Zhanybekova, Dennis Gillingham

A method to identify small molecule/protein pairs susceptible to protein ubiquitination by the CRBN E3 ligase

10.26434/chemrxiv-2024-8v8km-v2

Posted

Feb 18, 2025

Charlie Maslen, Purnesh Chattopadhyay, Marie Theres Kühne, Gail McConnell, Juliane Simmchen

Cryogenic milling of consumer plastics for high-throughput characterization of polydisperse, amorphous microplastics

10.26434/chemrxiv-2025-102pn

Posted

Feb 18, 2025

Felix Feller, Heiko Weber, Martina Miranda, Irina Honin, Maria Hanl, Finn Kristian Hansen

Replacing a Cereblon Ligand by a DDB1 and CUL4 Associated Factor 11 (DCAF11) Recruiter Converts a Selective Histone Deacetylase 6 PROTAC into a pan-degrader

10.26434/chemrxiv-2025-bdnwm-v2

Posted

Feb 18, 2025

Abylay Katbashev, Marcel Stahn, Thomas Rose, Vahideh Alizadeh, Marvin Friede, Christoph Plett, Pit Steinbach, Sebastian Ehlert

Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding

10.26434/chemrxiv-2024-pvfs0-v2

Posted

Feb 18, 2025

Anthony Edmonds, Dimitrios-Ilias Balourdas, Graham Marsh, Robert Felix, Bradley Basher, Jeff Cooper, Cari Grabl-Feesl, Madhu Kollareddy, Karim Malik, Helen Stewart, Timothy Chevassut, Ella Lineham, Simon Morley, Oleg Fedorov, James Bennett, Mohan Rajasekaran, Samuel Ojeda, Drew Harrison, Christopher Ott, Andreas Joerger, Hannah Maple, John Spencer

Structure-guided design of ISOX-DUAL-based Degraders targeting BRD4 and CBP/EP300. A case of Degrader collapse

10.26434/chemrxiv-2025-hn2j6

Posted

Feb 18, 2025

Jingyan Xu, Raphael Kircher, Roman Picazo-Frutos, Dmitry Budker, Danila Barskiy

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

10.26434/chemrxiv-2025-h53bc

Posted

Feb 18, 2025

Francisco Seco, Sandro Amador, Felipe Conzuelo, Ana C. Baptista, Leonor Morgado, Ana S. Pina

Nature and mimetics: The PPII secondary structure in protein functionality and assembly of higher order structures

10.26434/chemrxiv-2025-hsc7t

Posted

Feb 18, 2025

Thi Ngoc Lan Vu, Hosein Fooladi, Johannes Kirchmair

Integrating Machine Learning-Based Pose Sampling with Established Scoring Functions for Virtual Screening

10.26434/chemrxiv-2025-96kzg

Posted

Feb 18, 2025

Lucas Allan, Tim Zuehlsdorffs

FC2DES: Modeling 2D electronic spectroscopy for harmonic Hamiltonians

10.26434/chemrxiv-2025-346s1

Posted

Feb 18, 2025

Guillaume Schoenn, Cyrille Kouklovsky, Régis Guillot, Thomas Magauer, Guillaume Vincent

Total Synthesis of Dactyloquinone A and Spiroetherone A.

10.26434/chemrxiv-2025-91q45

Posted

Feb 18, 2025

Jessica J Ortlieb, Nathanael J King, Alex Brown

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

10.26434/chemrxiv-2025-tm4ff

Posted

Feb 18, 2025

Qin Liu, Zhenhao Hou, Yanghong Yu, Zhihengyu Chen, Yucheng Huang, Chuanqiang Wu, Wentuan Bi, Karena W. Chapman, Joseph T. Hupp

Atomically Precise Single-Site Pt Catalyst via Dual-Confinements for Enhanced Low-Temperature Exhaust Oxidation

10.26434/chemrxiv-2025-f87x3

Posted

Feb 18, 2025

Sounak Sarkar, Bo Brummerstedt Iversen

Near-zero Thermal Expansion in Coordination Polymer Cd(1,2,4-triazole)2(H2PO4)2

10.26434/chemrxiv-2025-lb3q6

Posted

Feb 18, 2025

Bikash Ranjan Isaac, S. Sreedeep, Sankeerth Satish, Subbiah Alwarappan, Vijayamohanan K. Pillai

Electrochemical Synthesis of Size-Tuned Carbon-Coated Stanene Quantum Dots at Room Temperature for High-Performance Lithium-Ion Batteries

10.26434/chemrxiv-2025-gqz38

Posted

Feb 18, 2025

Farsheed Shahbazi-Raz, Daniel Meister, Azam Mohammadzadeh, John Trant

How THC Works: Structural Insights Explaining Ligand Affinity for, and Partial Agonism of, Cannabinoid Receptor 1

10.26434/chemrxiv-2023-mbr7t-v4

Posted

Feb 18, 2025

Hiromu Yamada, Shogo Takasuka, Shunto Oikawa, Yosuke Harashima, Tomoaki Takayama, Aniruddha Nag, Araki Wakiuchi, Tsuyoshi Ando, Tetsunori Sugawara, Miho Hatanaka, Tomoyuki Miyao, Takamitsu Matsubara, Yu-ya Ohnishi, Hiroharu Ajiro, Mikiya Fujii

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

10.26434/chemrxiv-2025-5kf7z-v2

Posted

Feb 18, 2025

Saketh Merugu, David Shonnard

An In-Silico Study on Transient Enzyme Diffusion and Adsorption within Lignocellulosic Biomass using a Multi-Scale Model

10.26434/chemrxiv-2025-x0q3g

Posted

Feb 18, 2025

Yinliang Guo, Yiheng Li, Sihan Chen, Oscar Poll, Yige Wu, Christopher Prier, Kai-Jiong Xiao, Phil Baran

Scalable, Convergent Total Synthesis of (+)-Saxitoxin and Related Natural Products

10.26434/chemrxiv-2025-qj8f5

Posted

Feb 18, 2025

Shixiong Zhang, Yongli Cai, Hong Wen, Liang Liu, Lei Yu, Junnian Wei, Jianping Guo, Zhenfeng Xi, Ping Chen

Synthesis of aniline from dinitrogen and benzene mediated by supported sodium on magnesium oxide

10.26434/chemrxiv-2025-6nqpf

Posted

Feb 18, 2025

Ashley Ives, Kevin Jooss, Rafael Melani, Ryan Fellers, John Janetzko, Neil Kelleher

Capillary Zone Electrophoresis-Mass Spectrometry of Intact G Protein-Coupled Receptors Enables Proteoform Profiling

10.26434/chemrxiv-2025-t2dr4

Posted

Feb 18, 2025

Jerusha Evangeline Nallarajah

Repurposing Polymeric Waste from the Textile Industry for Sustainable Biodegradable Composites: Challenges and Opportunities

10.26434/chemrxiv-2025-2mc0h

Posted

Feb 18, 2025

Jerusha Evangeline Nallarajah

Harnessing CO₂ for the Development of Biodegradable Polymers: A Review of Innovations in Green Chemistry

10.26434/chemrxiv-2025-dh55p

Posted

Feb 18, 2025

Noora Lamminen, Joshua Karlsson, Ramesh Kumar, Noolu Srinivasa Manikanta Viswanath, Snigdha Lal, Francesca Fasulo, Marcello Righetto, Mokurala Krishnaiah, Kimmo Lahtonen, Amit Tewari, Atanas Katerski, Jussi Lahtinen, Ilona Oja Acik, Erik M. J. Johansson, Ana Belén Muñoz-García, Michele Pavone, Laura M. Herz, G. Krishnamurthy Grandhi, Paola Vivo

The Promise of Operational Stability in Pnictogen-Based Perovskite-Inspired Solar Cells

10.26434/chemrxiv-2025-d8194

Posted

Feb 18, 2025

Thomas Sheridan, Rohan Wedam, Esther Tang, Joseph Hupp

MOF-based Catalysis of Hydrolytic Destruction of Nerve Agent Simulants: The Complex Role of Lewis-acid Strength

10.26434/chemrxiv-2025-7frsh

Posted

Feb 19, 2025

Sucheol Shin, Mauro Mugnai, Dave Thirumalai

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

10.26434/chemrxiv-2025-n2c32

Posted

Feb 19, 2025

Alen Sam Thomas, Philip Nathaniel Immanuel, Neena Prasad, Achiad Goldreich, Jonathan Prilusky, Lena Yadgarov

Synthesis of CsPbBr₃ Decorated ZIF-8 Nanocomposite for Enhanced Photocatalytic Performance

10.26434/chemrxiv-2025-g32fr

Posted

Feb 19, 2025

First principles study of molecular hydrogen activation by defects in boron nitride

Michel Sassi, Tom Autrey

10.26434/chemrxiv-2025-6pf79

Posted

Feb 19, 2025

Amanda Acevedo-Jake, Bram Mylemans, Danielle Kay, Peiyu Zhang, Boguslawa Korona, Guto Rhys, Aneika Leney, Danny Huang, Thomas Edwards, Laura Itzhaki, Derek Woolfson, Wilson Andrew

Grafted Coiled-coil Peptides as Multivalent Scaffolds for Protein Recognition

10.26434/chemrxiv-2025-46wkb

Posted

Feb 19, 2025

Timo Uhlein, Yana Reva, Martin Dierner, Johannes Will, Kirill Gubanov, Michael Moritz, Florian Winkler, Daniel Langford, Dirk M. Guldi, Christian Papp, Rainer H. Fink, Julien Bachmann, Erdmann Spiecker, Pablo Jiménez-Calvo, Mario Palacios-Corella, Siowwoon Ng

Multi-material filaments for 3D printing of photoelectrocatalytic carbon nitride composites

10.26434/chemrxiv-2025-k7kz4

Posted

Feb 19, 2025

Anirban Ghosh, Jakub Harnoš, Petr Stadlbauer, Jiri Sponer, Martina Lenarcic Zivkovic, Lukáš Trantírek

Structural basis of Bis-quinolinium scaffolds binding to Quadruplex-duplex hybrids from PIM1 oncogene

10.26434/chemrxiv-2025-k55xd

Posted

Feb 19, 2025

Ting-Hsuan Chen, Qizhang Li, Xubing Wu, Kyle Hulle, Pei-Jan Hung, Qingsong Fan, Ching-Tai Fu, Po-Chun Hsu

Active Metasurface Thermal Emitters by Metallic Polymers

10.26434/chemrxiv-2025-m586z

Posted

Feb 19, 2025

Muhammad Asif, Sana Sultan, Subhan Ishaq

Sustainable and Efficient Extraction of Furfural from Bagasse: A Quantitative Analysis and Feasibility Study for Rural Economies

10.26434/chemrxiv-2025-7bwqn

Posted

Feb 19, 2025

Vladimir D. Drabkin, André K. Eckhardt

H-Tunneling Rotamerization in Glycine Imine

10.26434/chemrxiv-2025-7mfcm-v2

Posted

Feb 19, 2025

Martin Dierner, Sophia Peters, Mingjian Wu, Carmen Rubach, Shreyas Harsha, Rakesh Kumar Sharma, Yu Zheng Siah, Siow Woon Ng, Marco Altomare, Erdmann Spiecker, Johannes Will

Role of Polycrystalline F-SnO2 Substrate Topography on Formation Mechanism and Morphology of Pt Nanoparticles by Solid-State-Dewetting

10.26434/chemrxiv-2025-vhmh5-v2

Posted

Feb 19, 2025

Arturs Sperga, Artis Kinens, Janis Veliks

Metal-Catalyzed Fluoroacetyl Carbene Transfer from Sulfonium Salts

10.26434/chemrxiv-2025-g5cqm-v2

Posted

Feb 19, 2025

Scott Stewart, Morgan John, Michael Nutt, Josephine Offer, Jeremy Duczynski, Ken Yamazaki, Tomoya Miura, Stephen Moggach, George Koutsantonis, Reto Dorta

Efficient nickel precatalysts for Suzuki-Miyaura cross-coupling of aryl chlorides and arylboronic acids under mild conditions

10.26434/chemrxiv-2024-dpn21-v2

Posted

Feb 19, 2025

Daisuke Ishikawa, Masahiko Hara

Light-Activated Nanobumps: Photoresponsive Low-Density Azobenzene Self-Assembled Monolayers

10.26434/chemrxiv-2025-qznlf

Posted

Feb 19, 2025

Maksym Herasymchuk, Kostiantyn Melnykov, Tetiana Druzhenko, Yaroslav Filatov, Dmytro Dudenko, Eugeniy Ostapchuk, Dmytro Volochnyuk, Serhiy Ryabukhin

DOS-like strategy for the spirocyclic MedChem relevant building blocks via Petasis / Grubbs reactions sequence

10.26434/chemrxiv-2025-1l7vt

Posted

Feb 19, 2025

Kate Donaghy, Dionissia Pepe, Joseph Ruddy, Eoghan McGarrigle

On the Influence of Remote Substituents on Stereoselectivity: alpha-Galactosylation via Intramolecular Hydrogen-bonding to beta-Triflate

10.26434/chemrxiv-2025-m0xsd

Posted

Feb 19, 2025

Giuseppe Di Palma, Pritam Banerjee, Kasper Enemark-Rasmussen, Sara Talebi Deylamani, Joerg R. Jinschek

Highly Efficient Removal of Perfluorooctanoic Acid from Water using Zirconium Terephthalate (UiO-66) Gel

10.26434/chemrxiv-2025-0bt3h

Posted

Feb 19, 2025

Alex Samuel Loch, Ibram Mikhail, Simona Bianco, Dipankar Ghosh, Massimo Vassalli, Andrew J Smith, Dave J Adams

A Supramolecular Benzophenone-Based Photoinitiator for Spatially-Resolved Polymerization

10.26434/chemrxiv-2025-mxfj9

Posted

Feb 19, 2025

Takehiro Matsuyama, Takafumi Yatabe, Kazuya Yamaguchi

Alkyl–aryl exchange of thioethers via Pd-catalyzed inert C(sp3)–S bond cleavage

10.26434/chemrxiv-2025-fn5jq

Posted

Feb 19, 2025

Murat Cihan Sorkun, Xuan Zhou, Joannes Murigneux, Nicola Menegazzo, Ayush Kumar Narsaria, David Thanoon, Peter A.A. Klusener, Kaustubh Kaluskar, Sharan Shetty, Efstathios Barmpoutsis, Süleyman Er

RedCat, an Automated Discovery Workflow for Aqueous Organic Electrolytes

10.26434/chemrxiv-2025-574b4

Posted

Feb 19, 2025

Matthew Witman, Brendan Davis, Vitalie Stavila, Terry Johnson

Machine learning-guided materials and system co-design for high-pressure hydrogen compression

10.26434/chemrxiv-2025-352vm

Posted

Feb 19, 2025

Sean Dunham, Kyle Juetten, Jessica Hellinger, Mohamed Gadallah, Olivia Dioli, Jennifer Brodbelt

Leveraging complementary ion activation methods with proton transfer charge reduction reactions for comprehensive characterization of monoclonal antibody heavy chain subunits

10.26434/chemrxiv-2025-08vpx

Posted

Feb 19, 2025

Rowan Pilkington, Rosa Koessler, Jesse Molloy, Stefan Braese, Daniel Priebbenow

Visible-Light Induced “Photo-Click” Reactions of Acylsilanes with Pyruvate Electrophiles

10.26434/chemrxiv-2025-b7z0z

Posted

Feb 19, 2025

Adrian Krzyzanowski, Stephen Pickett, Peter Pogány

Exploring BERT for Reaction Yield Prediction: Evaluating the Impact of Tokenization, Molecular Representation, and Pre-training Data Augmentation

10.26434/chemrxiv-2025-nq3xn

Posted

Feb 19, 2025

Qiyuan Zhao, Veerupaksh Singla, Hsuan-Hao Hsu, Brett Savoie

Graphically-Defined Model Reactions are Extensible, Accurate, and Systematically Improvable

10.26434/chemrxiv-2025-pp3xl

Posted

Feb 19, 2025

Facet-dependent polaron stability in photocatalysis by SrTiO3: A constrained DFT study

Tatsuya Joutsuka

10.26434/chemrxiv-2025-rgvcd

Posted

Feb 19, 2025

Yonggui Zhao, Nanchen Dongfang, Rolf Erni, Marcella Iannuzzi, Greta R. Patzke

Operando Spectroscopic Insights into the Key Role of Phase Engineering in Cobalt Diselenide for Overall Water Electrolysis

10.26434/chemrxiv-2025-tl41k

Posted

Feb 19, 2025

Chemical Education

The Analogous Degradation Pathways of Oxidative Hair dyes and Melanin: An Analysis of Conjugated Bonds, Hair Color, and How it Lightens

Robin (Bobbi) DeBerard

10.26434/chemrxiv-2025-b5xlm

Posted

Feb 19, 2025

Laure de Thieulloy, Robson Oliboni, Piotr de Silva, Luis Rego

Aggregation-Induced Effects on the Nonradiative Recombination Dynamics of Inverted Singlet-Triplet Heptazine-Based Materials

10.26434/chemrxiv-2025-t2rtl

Posted

Feb 19, 2025

Juncheng Liu, Bing Xu, Evgeny Uslamin, Evgeny Pidko, Antonia Denkova, Rienk Eelkema

Reaction network analysis of organochloride mediated oxidation induced by ionizing radiation

10.26434/chemrxiv-2025-cq53z

Posted

Feb 19, 2025

Aishi Chakrabarti, Charity S. G. Ganskow, Mervic D. Kagho, Claire C. Jimidar, Lorenz Wiese, Neslihan Beyazit, Ulrike Beutling, Margarita Seeger, Silvana Smits, Stella Nyström, Anne Farewell, Anett Schallmey, Mark Brönstrup, Philipp Klahn

Synthesis and evaluation of pseudoglucosinolates (psGSLs) releasing isothiocyanates (ITCs) in the presence of azoreductases

10.26434/chemrxiv-2025-6xhv5

Posted

Feb 19, 2025

Nandan Sheernaly, Irene Shajan, Axel Steinbrueck, Bauke Albada, Nils Metzler-Nolte

Synthesis and Biological Evaluation of Thiosemicarbazone-based Antibody-Drug Conjugates

10.26434/chemrxiv-2025-9974f

Posted

Feb 19, 2025

Morten Engsvang, Jonas Elm

Iodine in the Atmosphere II: Cluster Formation Potential of Iodine Oxyacids and Iodine Oxides

10.26434/chemrxiv-2025-k6v82

Posted

Feb 19, 2025

Thaís Oliveira, Ibrahim Al Nasr, Waleed Koko, Tariq Khan, Ismail Daoud, Seyfeddine Rahali, Noureddine Amdouni, Ridha Ben Said, Antônio Crotti

Antileishmanial and Antitoxoplasmal Activities of 1,4-dihydropyridines

10.26434/chemrxiv-2025-kg8p8

Posted

Feb 19, 2025

Rae Ann Corrigan Grove, Michael A. Moxley, Christian F. A. Negre, Marc J. Cawkwell, Anders M. N. Niklasson, Susan M. Mniszewski, Nathan Smith, Kevin Prososki, Mark A. Wilson, Michael E. Wall

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

10.26434/chemrxiv-2025-fq66p

Posted

Feb 19, 2025

Andréa ENGEL, Florence FERRARI, Maude MEYER, Jean-Marc STRUB, Martin SPICHTY, Christophe BERTSCH, Christine SCHAEFFER, Céline TARNUS, Sébastien ALBRECHT, Mary-Lorène GODDARD

Towards an understanding of the mode of action of arsenic(III) on the fungus Neofusicoccum parvum fungus: Identification of target proteins

10.26434/chemrxiv-2025-sqpbn

Posted

Feb 20, 2025

Hongchen Ji, Anita Rágyanszki, Rene Fournier

A Machine Learning and Quantum Chemistry Approach for Identifying Prebiotic Molecules in the Interstellar Medium

10.26434/chemrxiv-2025-vnwq3

Posted

Feb 20, 2025

Anja Ramström, Daisy R. S. Pooler, Huseynagha Abasov, Monika Tomar, Stefano Crespi, Fredrik Schaufelberger

Modulation of Lanthanide Luminescence with the Mechanical Bond: Antenna-Emitter Confinement in a Compact [2]Rotaxane

10.26434/chemrxiv-2025-m46z4

Posted

Feb 20, 2025

Taiga Kosaka, Yoshiki Niihori, Tokuhisa Kawawaki, Yuichi Negishi

Synthesis of Au13-based building block clusters for programmed dimer formation and Au13 cluster dimer photoexcitation properties

10.26434/chemrxiv-2025-mhhdg

Posted

Feb 20, 2025

J. Pablo Galvez, José Zúñiga, Javier Cerezo

Assessing non-bonded aggregates populations: application to the concentration-dependent IR O-H band of phenol

10.26434/chemrxiv-2025-70p06

Posted

Feb 20, 2025

Jakob Blahusch, Konstantin S. Jakob, Johannes T. Margraf, Karsten Reuter, Bettina V. Lotsch

Predict Before You Precipitate: Learning Templating Effects in HOI Antimony and Bismuth Halides

10.26434/chemrxiv-2025-1s2mm

Posted

Feb 20, 2025

Saeedeh Saeedi, Anish Vadukoot, Corey Hopkins

Synthesis and biological characterization of 4,4-difluoro-3-(phenoxymethyl)piperidine scaffold as dopamine 4 receptor (D4R) antagonist in vitro tool compounds

10.26434/chemrxiv-2025-g6zh3

Posted

Feb 20, 2025

Francesco Mele, Andrea Aquilini, Ana Maria Constantin, Francesco Pancrazzi, Lara Righi, Andrea Porcheddu, Raimondo Maggi, Daniele Alessandro Cauzzi, Giovanni Maestri, Elena Motti, Luca Capaldo, Nicola Della Ca'

MECHANOCHEMICAL ACTIVATION OF NAHCO3: A CO2 SOLID SURROGATE IN CARBOXYLATION REACTIONS

10.26434/chemrxiv-2024-zm9fw-v3

Posted

Feb 20, 2025

Evangelos Papangelis, Luca Demonti, Iker del Rosal, Angus Shephard, Laurent Maron, Grégory Nocton, Thomas SIMLER

Room-temperature H2 splitting and N2-hydrogenation induced by a neutral Lu(II) complex

10.26434/chemrxiv-2024-jd2bq-v2

Posted

Feb 20, 2025

Rubens C. Souza, Julio Cesar Duarte, Ronaldo R. Goldschmidt, Itamar Borges Jr

Predicting Fluorescence Emission Wavelengths and Quantum Yields via Machine Learning

10.26434/chemrxiv-2024-fhzdt-v2

Posted

Feb 20, 2025

Jihye Roh, Joonyoung F. Joung, Kevin Yu, Zhengkai Tu, G. Logan Bartholomew, Omar A. Santiago-Reyes, Mun Hong Fong, Richmond Sarpong, Sarah E. Reisman, Connor W. Coley

Higher-level Strategies for Computer-Aided Retrosynthesis

10.26434/chemrxiv-2025-21zvt-v2

Posted

Feb 20, 2025

Jonathan A. Semelak, Pickering Ignacio, Kate K. Huddleston, Justo Olmos, Juan S Grassano, Camila Clemente, Salvador I. Drusin, Marcelo Marti, Mariano C. Gonzalez Lebrero, Adrian E. Roitberg, Dario A. Estrin

Advancing Multiscale Molecular Modeling with Machine Learning-Derived Electrostatics

10.26434/chemrxiv-2024-m9xgc-v3

Posted

Feb 20, 2025

Pengfei Li, Tingting Pu, Ye Mei

FEP-SPell-ABFE: An Open-Source Automated Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery

10.26434/chemrxiv-2024-tkvrh-v2

Posted

Feb 20, 2025

Turki Alturaifi, Kristin Shimabukuro, Jack Sharland, Binh Khanh Mai, Evan Weingarten, Mithun Madhusudhanan, Djamaladdin Musaev, Peng Liu, Huw Davies

HFIP Solvent Effects on Enantioselectivity of Dirhodium Tetracar-boxylate-Catalyzed Cyclopropanation

10.26434/chemrxiv-2025-mlb1q

Posted

Feb 20, 2025

Shakkira Erimban, Matias Factorovich, Ignacio Bombau, John Karnes, Esteban Gadea, Johanna Schwartz, Valeria Molinero

Ether Cleavage Decreases Ion Exchange Capacity of Anion Exchange Membranes

10.26434/chemrxiv-2025-mwplt

Posted

Feb 20, 2025

Andrew Vogler, Tina Dinh, Hanlin Wang, Ghaida Aldhahri, Arfa Abrar Malik, Diego Alzate-Sanchez

Frontal Polymerization of Hydroxylated Norbornene: Fabrication of Functional Foams for Catalytic Applications

10.26434/chemrxiv-2025-h8rwj

Posted

Feb 20, 2025

Michelle Ernst, Rostislav Fedorov, Alessandro Calzolari, Fabian F. Grieser, Sophia Ber, Ganna Gryn'ova

Fragment to Framework: Bottom-Up Engineering of Band Gaps in Covalent Organic Frameworks

10.26434/chemrxiv-2025-zbc8x

Posted

Feb 20, 2025

Kinshuk Ghosh, William. D. Lubell

N- to C-Peptide Synthesis, Arguably the Future for Sustainable Production

10.26434/chemrxiv-2025-3n4kd

Posted

Feb 20, 2025

Alexander Prophet, Kevin Wilson

A Compartmentalized Model of Multiphase Chemical Kinetics

10.26434/chemrxiv-2025-9dw51

Posted

Feb 20, 2025

Satoshi Endo, Anh T.Ngoc Do, Sakura Yoshii, Masami K. Koshikawa, Sadao Matsuzawa

Kaolinite Sorption Isotherms of Benzalkonium and Dialkyldimethylammonium Compounds under Dilute Conditions Investigated by Direct and Passive Sampling Methods

10.26434/chemrxiv-2025-12vzq

Posted

Feb 20, 2025

Huiyu Liu, Muyao Yu, Xiangyu Zhang, Yiru Sun, Yuyang Ling, Zezhao Xu, Zidi Wang, Na Yu, Yue-Biao Zhang, Ping Huai, Qisheng Wang, Xuming He, Linjiang Chen, Wei-Hong Zhu, Shan Jiang

Data-driven Discovery of Polar Organic Cocrystals: Integration of Machine Learning and Automated Screening

10.26434/chemrxiv-2025-rr1vg

Posted

Feb 20, 2025

Determining Site Requirements for Reactive Species in Multi-Site Catalysis on Metal Surfaces Using Excluded Areas

Ari F. Fischer

10.26434/chemrxiv-2025-f9955

Posted

Feb 20, 2025

Cristopher Tinajero, Marcileia Zanatta, Eduardo García-Verdugo, Victor Sans

Artificial intelligence-driven platform for catalytic reactor discovery and optimization applied to carbon dioxide valorization

10.26434/chemrxiv-2025-3gstc

Posted

Feb 20, 2025

Mario Astigarraga, Verónica López-Alejandre, Andrés Sánchez-Ruiz, Gonzalo Colmenarejo

How Do Food Compounds Interact with Their Protein Targets? Alternative Approaches for Protein Binding

10.26434/chemrxiv-2025-4pz58

Posted

Feb 20, 2025

Errikos Kounalis, Marieke M. Broekman, Puck Uyttewaal, Martin Lutz, Daniel L. J. Broere

Divergent Organomagnesium Reactivity of Rigid, Dinucleating Naphthyridine Ligands: Subtle Changes with Big Impact

10.26434/chemrxiv-2025-8kfrc

Posted

Feb 20, 2025

Tommi Hendrik Aalto, Roham Talei, Guido Schmitz, Oliver Clemens

Towards carbon-free cathodes for fluoride ion batteries: deconvoluting effects of active material and conductive additive on charging and cyclic stability

10.26434/chemrxiv-2025-0mhwm

Posted

Feb 20, 2025

Maxime Cheveau, Mathieu Moreau, Anna Grohmann, Sarah Robert, Alexandre Cochet, Bertrand Collin, Frédéric Boschetti, Sophie Poty, Franck Denat

Versatile bifunctional PYTA derivatives for actinium-225 radiolabeling: a comparison to gold standards

10.26434/chemrxiv-2025-q2t1b

Posted

Feb 20, 2025

Euan Brechin, Lucinda Wilson, Gary Nichol, Scott Dalgarno

A [CuII24] truncated octahedron and its [CuII8] building block

10.26434/chemrxiv-2025-l2tk4

Posted

Feb 20, 2025

Eleen Laul, Katherine Gosselé, Cristina Nevado

Two-tier Selectivity in PROTAC-Prodrugs Targeting Prostate Cancer

10.26434/chemrxiv-2025-8qlmc

Posted

Feb 20, 2025

Loris Burth, David Beyer, Christian Holm

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

10.26434/chemrxiv-2025-v96zp

Posted

Feb 20, 2025

Christian Heinekamp, Javier Castells-Gil, Phoebe K. Allan, Mike Ahrens, Minh Bui, Thomas Braun, Franziska Emmerling

Structural investigations of catalytically relevant chlorofluorides using a combined X-ray and neutron scattering approach