Archive | ChemRxiv | Cambridge Open Engage

10.26434/chemrxiv-2024-m9sk0-v4

Posted

Mar 01, 2024

Sangeeta Kumari, Tim Causon

CCSfind: A tool for chemically informed LC-IM-MS database building

10.26434/chemrxiv-2024-cnchq

Posted

Mar 01, 2024

Edward deRamon, David McDonald, David Spiegel

Targeted Degradation of Antigen-Specific Pathogenic Autoantibodies That Cause Heart Failure

10.26434/chemrxiv-2024-t7861

Posted

Mar 01, 2024

Yupeng Zhao, Dandan Gao, Johannes Biskupek, Ute Kaiser, Rongji Liu, Carsten Streb

In situ formation of robust nanostructured Cobalt oxyhydroxide / Cobalt oxide oxygen evolution reaction electrocatalysts

10.26434/chemrxiv-2024-j9ml0

Posted

Mar 01, 2024

Emily Wynne, Simon Connell, Rachael Shinebaum, Helen Blade, Neil George, Andy Brown, Sean Collins

Grain and Domain Microstructure in Long Chain N-Alkane and N-Alkanol Wax Crystals

10.26434/chemrxiv-2024-n50gk

Posted

Mar 01, 2024

Mahdi Faghihnasiri, Aidin Ahmadi, Hatef Yousefi-Mashhour, Safwat Abdel-Azeim, Oliver Kühn, Mohamed Shibl

Penta fever going on: conductive Penta-BCN4 with negative differential resistance (NDR)

10.26434/chemrxiv-2024-t6shw

Posted

Mar 01, 2024

Martyna Durka, Krzysztof Durka, Sergiusz Luliński, Emilia Witkowska Nery

Screening of organoboron compounds as potential ionophores in a miniaturized ITIES cell.

10.26434/chemrxiv-2024-jncnf

Posted

Mar 01, 2024

kanta sakai, Takashi Ishida

Prediction of large conformational changes of a protein binding pocket associated with ligand binding

10.26434/chemrxiv-2024-tp6nl

Posted

Mar 01, 2024

Nithin Lalith, Aayush Singh, Joseph Gauthier

The importance of reaction energy in predicting chemical reaction barriers with machine learning models

10.26434/chemrxiv-2023-t6zrj-v2

Posted

Mar 01, 2024

A simple software program for sorting biological sequences into unique groups.

Babu Bassa

10.26434/chemrxiv-2024-qpm6b

Posted

Mar 01, 2024

Wenxin Lu, Haote Li, Jan Paul Menzel, Abbigayle E. Cuomo, Andrea M. Nikolic, H. Ray Kelly, Yu Shee, Sanil Sreekumar, Frederic Buono, Jinhua J. Song, Robert H. Crabtree, Victor S. Batista, Timothy R. Newhouse

Enhanced Ligand Discovery through Generative AI and Latent-Space Exploration: Application to the Mizoroki-Heck Reaction

10.26434/chemrxiv-2024-hfw3p

Posted

Mar 01, 2024

Michael Land, Kieran Lawford, Lara Watanabe, Marshall Atherton, Sean Barry

Put a Ring on It: Improving the Thermal Stability of Molybdenum Imides Through Ligand Rigidification

10.26434/chemrxiv-2024-9pf8d

Posted

Mar 01, 2024

Mariano E. Brito, Christian Holm

Modelling microgel swelling: Influence of chain finite extensibility

10.26434/chemrxiv-2024-h8q4c

Posted

Mar 01, 2024

Mengna Wu, Mengyuan Zhu, Yinsheng Miao, Lili Wang, Zheng Duan

A green approach for the synthesis of π conjugated phosphonium salts under visible-light irradiation using air as oxidant

10.26434/chemrxiv-2024-2zvl8

Posted

Mar 01, 2024

Dennis Seth, Rory Waterman

Bis(N-tert-butylacetamido)(dimethylamido)(chloro)titanium

10.26434/chemrxiv-2024-44g3f-v2

Posted

Mar 01, 2024

Guanming Chen, Zihao Ye, Zhiming Li, Junliang Zhang

Universal Descriptors of 'Quasi Transition States' for Small-Data-Driven Asymmetric Catalysis Prediction in Machine Learning Model

10.26434/chemrxiv-2024-fh132-v2

Posted

Mar 01, 2024

Johannes Karwounopoulos, Zhiyi Wu, Sara Tkaczyk, Shuzhe Wang, Adam Baskerville, Kavindri Ranasinghe, Thierry Langer, Geoffrey Wood, Marcus Wieder, Stefan Boresch

Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using A Neural Network Potential

10.26434/chemrxiv-2023-8jgjq-v2

Posted

Mar 01, 2024

Sabine Hallamasek, Veera Ubbenjans, Alexei Lapkin

Life cycle assessment of a process for paracetamol flow synthesis from bio-waste derived β-pinene

10.26434/chemrxiv-2024-7jn0d

Posted

Mar 01, 2024

Yiying Xiao, Chia Wei Lim, Linfeng Gao, Ning Yan

Electrosynthesis of nitriles from primary alcohols and ammonia on Ni catalyst

10.26434/chemrxiv-2024-4mh3l

Posted

Mar 01, 2024

Valerie Strotkoetter, Yujiao Li, Tobias Loeffler, Wolfgang Schuhmann, Alfred Ludwig

Self-Formation of Compositionally Complex Surface Oxides on High Entropy Alloys: A Route to Sustainable Catalysts

10.26434/chemrxiv-2024-rjq4j

Posted

Mar 01, 2024

Titouan Chetot, Francesca Marocco Stuardi, Adrien Forot, Maxime Ducreux, Anne Baudouin, Emmanuel Chefdeville, Florent Perret, Laurent Vial, Julien Leclaire

Switching between Non-isoenergetic Dynamic Covalent Re-actions using Host-guest Chemistry

10.26434/chemrxiv-2024-t3pml

Posted

Mar 01, 2024

Yonghui Chen, David Schaller, Janine Berkholz, Andrea Volkamer

Identification of Novel Smyd1 Inhibitors for Cardiovascular Disease Treatment through Molecular Modelling

10.26434/chemrxiv-2024-qg66r

Posted

Mar 01, 2024

Daniela Bushiri, Amanda Baxter, Onaolapo Odunjo, Daniela Fraga Alvarez, Yong Yuan, Jingguang Chen, Daniel Esposito

Oxide Encapsulated Ruthenium Oxide Catalysts for Selective Oxygen Evolution in Unbuffered pH Neutral Seawater

10.26434/chemrxiv-2024-szsq8

Posted

Mar 01, 2024

Linda Hung, Joyce Yager, Danielle Monteverde, Dave Baiocchi, Ha-Kyung Kwon, Shijing Sun, Santosh Suram

Autonomous laboratories for accelerated materials discovery: a community survey and practical insights

10.26434/chemrxiv-2024-fhn1k

Posted

Mar 01, 2024

Hannes Westphal, Simon Schmidt, Sanjay Lama, Matthias Polack, Chris Weise, Toni Oestereich, Rico Warias, Tanja Gulder, Detlev Belder

Development of an automated platform for monitoring microfluidic reactors through multi-reactor integration and online (chip-)LC/MS-detection

10.26434/chemrxiv-2024-x6hxn

Posted

Mar 01, 2024

Axel Gomez, Ward Thompson, Damien Laage

Proton transport in water is doubly gated by sequential hydrogen-bond exchanges

10.26434/chemrxiv-2024-tx5t7

Posted

Mar 01, 2024

Sinan Abi Farraj, Mathieu Lapointe, Rafael S. Kurusu, Nathalie Tufenkji

Microplastics and nanoplastics in water: Improving removal in wastewater treatment plants with alternative coagulants

10.26434/chemrxiv-2024-jrjkk

Posted

Mar 01, 2024

Seth Cory, Cheng-Wei Lin, Steven Havens, Shachin Patra, Christopher Putnam, Mehdi Shirzadeh, David Russell, David Barondeau

Frataxin Traps Low Abundance Quaternary Structure to Stimulate Human Fe-S Cluster Biosynthesis

10.26434/chemrxiv-2024-v0gw7

Posted

Mar 01, 2024

Bálint Zsigulics, Péter Angyal, Bence Balázs Mészáros, János Daru, Szilárd Varga, Tibor Soós

Bioinspired Synthesis of (–)-Hunterine A: Deciphering a Unique Deconstructive Route

10.26434/chemrxiv-2024-2z7kt

Posted

Mar 01, 2024

Jia-Hao Chen, Yi-Min Tu, Jia-Rong Yao, Xiang-Ting Tang, Yun-Yun Xia, Zhongzheng Cai, Qi Zhang, Jian-Bo Zhu

Accessing Chemically Recyclable Polyamides with Tunable Properties via Geminal Dimethyl Substitution

10.26434/chemrxiv-2024-zvrvh

Posted

Mar 01, 2024

Katarzyna Zawada Donato, Gavin Kok Wai Koon, Sarah Jiale Lee, Alexandra Carvalho, Hui Li Tan, Mariana Costa, Jakub Tolasz, Petra Ecorchard, Paweł Michałowski, Ricardo Keitel Donato, Antionio Helio Castro Neto

Dataset for the synthesis and characterization of disordered metallic carbon materials from graphene edge chemistry

10.26434/chemrxiv-2024-h3pkk

Posted

Mar 01, 2024

Tharwat Mohy El-Dine, Matthieu Lavayssiere, Hélène Adihou, Gilles Subra, Thomas-Xavier Métro, Olivier Ludemann-Hombourger, Frédéric Lamaty

Synthesis of peptides by reactive extrusion. Application to the continuous and solventless preparation of aspartame.

10.26434/chemrxiv-2023-2hhhk-v2

Posted

Mar 01, 2024

Asya Svirinovsky-Arbeli, Mikkel Juelsholt, Richard May, Yongbeom Kwon, Lauren Marbella

Linking structure to function at the solid electrolyte interphase: Insights from NMR spectroscopy

10.26434/chemrxiv-2024-q8j2w

Posted

Mar 01, 2024

Manisha Behera, Agnes Denys, Rajashekhara Shabadi, Fabrice Allain, Cosmin Gruescu

Micro-alloying of Zn and Ca in Vacuum Induction Casted Bioresorbable Mg System: Perspectives on Corrosion Resistance, Cytocompatibility, and Inflammatory Response

10.26434/chemrxiv-2024-x98j9

Posted

Mar 01, 2024

Miro Halaczkiewicz, Arianit Maraj, Harald Helm, Georg Manolikakes

Brønsted-Acid Catalyzed Diastereoselective Synthesis of Spiroisoindolinones from Enamides

10.26434/chemrxiv-2023-n809t-v3

Posted

Mar 04, 2024

Nilesh Patil, Benjamin Watts, Leander Michels, Raf Claessens, David Kleiven, Eirik Torbjørn Bakken Skjønsfjell, Niko Van den Brande, Bruno Van Mele, Dag Werner Breiby

Domain Orientation and Molecular Ordering in Thin Films of Small Molecule Donor for Organic Photovoltaics

10.26434/chemrxiv-2024-0bqpc-v2

Posted

Mar 04, 2024

Garima Vishal, Ashish Garg, Jayati Sarkar, Sudip Kumar Pattanayek

Impact of Wall-Slip on Real Shear Thickening Fluid Flow Behavior in Rectangular Channels: Insights from LBM and Theoretical Modeling

10.26434/chemrxiv-2024-jt5sc

Posted

Mar 04, 2024

Soumen Barik, Sowmya Shree Ranganathappa, A T Biju

Atroposelective Synthesis of N-Aryl Phthalimides and Maleimides via NHC-Catalyzed Activation of Carboxylic Acids

10.26434/chemrxiv-2024-n2k0r

Posted

Mar 04, 2024

Kristoffer Eggestad, Sverre Selbach, Benjamin Williamson

Doping Implications of Li Solid State Electrolyte Li7La3Zr2O12

10.26434/chemrxiv-2024-9wg37

Posted

Mar 04, 2024

Yuya Kakiuchi, Partha S. Karmakar, Jérémy Roudin, Ian A. Tonks, Christophe Copéret

Bonding and Reactivity of d0 Transition Metal Imido Complexes Encoded in their 15N NMR Signatures

10.26434/chemrxiv-2023-l40rw-v2

Posted

Mar 04, 2024

Daniel Sheldon, Joseph Parr, Mark Crimmin

Defluorination of HFCs by a Magnesium Reagent

10.26434/chemrxiv-2023-mjtsp-v2

Posted

Mar 04, 2024

Hannah Molitor, Ga-Yeong Kim, Elaine Hartnett, Benjamin Gincley, Md Mahbubul Alam, Jianan Feng, Nickolas Avila, Autumn Fisher, Mahdi Hodaei, Yalin Li, Kevin McGraw, Ro Cusick, Ian Bradley, Ameet Pinto, Jeremy Guest

Intensive Microalgal Cultivation and Tertiary Phosphorus Recovery from Wastewaters via the EcoRecover Process

10.26434/chemrxiv-2023-7c4s5-v3

Posted

Mar 04, 2024

Mass spectrometric evidence for the underrepresented RNA-protein crosslinks

Jong Woo Bae

10.26434/chemrxiv-2024-wzz3w

Posted

Mar 04, 2024

Alexia Tialiou, Christopher J. Serpell, Lingcong Ge, Jia Min Chin, Bernhard K. Keppler, Michael R. Reithofer

Tunable metallo-hydrogels: Mechanical properties and characterization of stimuli responsive self-assembling peptide hydrogels

10.26434/chemrxiv-2024-00pc3

Posted

Mar 04, 2024

Torben Steenbock, Emilia Drescher, Tobias Dittmann, Gabriel Bester

How Surface Defects Shape the Excitons and Photoluminescence of Ultrasmall CdSe Quantum Dots

10.26434/chemrxiv-2024-fqpp4

Posted

Mar 04, 2024

Deanne Hayward, Zoe Goddard, Marco Cominetti, Mark Searcey, Andrew Beekman

Light-Activated Azobenzene Peptide Inhibitor of the PD-1/PD-L1 Interaction

10.26434/chemrxiv-2024-v3j4v

Posted

Mar 04, 2024

Sanghyun Bae, Thomas Moehl, Erin Service, Minjung Kim, Pardis Adams, Zhenbin Wang, Yuri Choi, Jungki Ryu, David Tilley

Hole-Selective Hybrid TiO2 Layer towards Long-Term Stability of Low-Cost Photoanodes in Solar Water Oxidation

10.26434/chemrxiv-2024-n216n

Posted

Mar 04, 2024

Yannick Waibel, Lena-Marie Ränger, Melanie Fischer, Thomas Grützner

The Start-up of a Multiple Dividing Wall Column – A theoretical and experimental study

10.26434/chemrxiv-2024-kpjw9

Posted

Mar 04, 2024

Joshua Roberts, Angela Radnoff, Aleksandra Bushueva, Jocelyn Menard, Karl Wasslen, Meaghan Harley, Jeffrey Manthorpe, Jeffrey Smith

Vendor-dependent mobile phase contaminants affect neutral lipid analysis in lipidomics protocols

10.26434/chemrxiv-2024-r67fv

Posted

Mar 04, 2024

Justin Arenhoevel, Aditi Kuppe, Annalisa Addante, Ling-Fang Wei, Nico Boback, Cosmin Butnarasu, Christine Wong, Simon Y. Graeber, Julia Duerr, Michael Gradzielski, Daniel Lauster, Marcus A. Mall, Rainer Haag

Thiolated polyglycerol sulfate as potential mucolytic for muco-obstructive lung diseases

10.26434/chemrxiv-2024-p6bw4

Posted

Mar 04, 2024

Julius Kuzmin, Helena Lundberg

Metal-free Electrochemical Desulfurative Borylation of Thioethers

10.26434/chemrxiv-2024-9r9hl

Posted

Mar 04, 2024

Qurrat Ul-Ain, Samir Das, Ngoc Nguyen, Bella Poduska, Molly McAuliffe, Mia Franks, Fred Greenaway, Emily Atkinson, Iryna Onasenko, Rene Kandler, Wesley W. Cramer, Arundhati Nag

A library of copper-peptide/peptidomimetic complexes to explore the effect of ligand framework modification on electrocatalytic water oxidation

10.26434/chemrxiv-2024-bpvvq

Posted

Mar 04, 2024

Alex Cusumano, Braden Chaffin, Abigail Doyle

Mechanism of Ni-catalyzed Photochemical Halogen Atom-Mediated C(sp3)–H Arylation

10.26434/chemrxiv-2024-lmg7f

Posted

Mar 04, 2024

Andrea C. Mora, Madeline Vara, Patrick Reust, Amanda Code, Piercen Oliver, Charles R. Mace

Colorimetric detection of fentanyl using a supramolecular displacement assay

10.26434/chemrxiv-2024-1bg6h

Posted

Mar 04, 2024

Dong-Ling Kuang, Jian-Rong Li, Jieying Hu, Lai-Hon Chung, Parijat Borah, Zhengtao Xu, Jun He

Insight into Stable, Concentrated Radicals: from Sulfur-functionalized Alkyne-rich Crystalline Frameworks to Simple Alkyne Motifs

10.26434/chemrxiv-2024-vmx1f

Posted

Mar 04, 2024

Chesta Chesta, Bindu Kalleshappa, Sampath Srinivasan

Dilithium phthalocyanine - A Single Ion Transport Interfacial layer for Solid-State Lithium Batteries

10.26434/chemrxiv-2024-7zv3t

Posted

Mar 04, 2024

Sheng Bi, Mathieu Salanne

Cluster Analysis as a Tool for Quantifying Structure-Transport Properties in Simulations of Superconcentrated Electrolyte

10.26434/chemrxiv-2024-05g0b

Posted

Mar 04, 2024

Ziwen Zhao, Nikolaos Kostopoulos, Sagar Ganguli, Paul Bergstrom, Alina Sekretareva

Single-Entity Protein Electrochemistry of Diffusion-Limited Enzymes

10.26434/chemrxiv-2024-q12fw-v2

Posted

Mar 04, 2024

Chien Van Tran, Thao Thi Phuong Tran, Anh The Nguyen, Loc Van Tran, Ninh Thi Pham, Luu Thi Nguyen, Dung Thi Nguyen, Michelle Garrett, Nga Thi Nguyen, Thao Thi Do, Christopher Serpell, Sung Van Tran

Synthesis and Cytotoxic Activity of Madecassic Acid-Silybin Conjugate Compounds in Liver Cancer Cells

10.26434/chemrxiv-2024-06jcc-v2

Posted

Mar 04, 2024

Jyotirmoy Dey, Simon Kaltenberger, Manuel van Gemmeren

Pd(II)-Catalyzed Nondirected Late-Stage C(sp2)–H Deuteration of Heteroarenes Enabled Through a Multi-Substrate Screening Approach

10.26434/chemrxiv-2023-55vmx-v2

Posted

Mar 04, 2024

Xin-Yuan Xu, Li-Cheng Xu, Li-Gao Liu, Ping Lu, Shuo-Qing Zhang, Xin Hong

Data-Driven Phosphine Ligand Design of Ni-Catalyzed Enantioselective Suzuki–Miyaura Cross-Coupling Reaction for the Synthesis of Biaryl Atropisomers: standing on the shoulder of Pd catalysis giants

10.26434/chemrxiv-2024-03v52

Posted

Mar 04, 2024

Waseem Lone, Jagdish Chand, Puneet Kumar, Zabeer Ahmed, Anindya Goswami, Jasha Momo H. Anal

Silicon-tethered colchicine aryne cyclo-adduct as a potent molecule for the abrogation of epithelial to mesenchymal transition via modulating cell cycle regulatory CDK-2 and CDK-4 kinases

10.26434/chemrxiv-2024-rs3lh

Posted

Mar 04, 2024

Pahweenvaj Ratnatilaka Na Bhuket, James R. Eastwood, Zhao Qin, Julian L. Kessler, Yang Li, Frank G. Whitby, Christopher P. Hill, Kent Kirshenbaum, S. Michael Yu

Structural and Positional Effects of Peptoid Residues on Stability of the Collagen Triple Helix

10.26434/chemrxiv-2024-pz51s

Posted

Mar 04, 2024

Tim Marshall, Robert Raddi, Vincent Voelz

An Evaluation of Force Field Accuracy for the Mini-Protein Chignolin using Markov State Models

10.26434/chemrxiv-2024-xmztm

Posted

Mar 04, 2024

Griffin Milligan, Dmitri Leo Mesoza Cordova, Ze-Fan Yao, Brian Zhi, Lyndsey Scammell, Toshihiro Aoki, Maxx Arguilla

Encapsulation of Crystalline and Amorphous Sb2S3 within Carbon and Boron Nitride Nanotubes

10.26434/chemrxiv-2024-67sfl

Posted

Mar 04, 2024

Federica Angiolari, Giacomo Mandelli, Simon Huppert, Chiara Aieta, Riccardo Spezia

Elucidating Heavy Atom Tunneling Kinetics

10.26434/chemrxiv-2024-wb68d

Posted

Mar 04, 2024

Xuhui Zhang, Goodwin Zachary A. H., Alexis G. Hoane, Alex Deptula, Daniel M. Markiewitz, Nicola Molinari, Qianlu Zheng, Hua Li, Michael McEldrew, Boris Kozinsky, Martin Z. Bazant, Cecilia Leal, Rob Atkin, Andrew Gewirth, Mark W. Rutland, Rosa M. Espinosa-Marzal

Long-Range Interactions in Salt-in-Ionic Liquids

10.26434/chemrxiv-2024-hs7sf

Posted

Mar 04, 2024

Zhen Xu, Grace Mapstone, Zeke Coady, Mengnan Wang, Tristan Spreng, Xinyu Liu, Alexander Forse

Impacts of Supercapacitor Electrode Structure on Electrochemical CO2 Capture

10.26434/chemrxiv-2023-nj817-v2

Posted

Mar 05, 2024

Lane Yutzy, Kenny Nguyen, Peter Vallet, Jianxiong Li, Jielin Yu, Ronggui He, Le Yan, Joohyun Kim, Jangwook Jung

Augmentation of Structure Information to the Sequence-Based Machine Learning-Assisted Directed Protein Evolution

10.26434/chemrxiv-2023-llpnk-v3

Posted

Mar 05, 2024

Morgan Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf

MolScore: A scoring and evaluation framework for de novo drug design

10.26434/chemrxiv-2023-c4867-v2

Posted

Mar 05, 2024

Naoto Kawaguchi, Kiyou Shibata, Teruyasu Mizoguchi

Unraveling the Stability of Layered Intercalation Compounds through First Principles Calculations: Establishing a Linear Free Energy Relationship with Aqueous Ions

10.26434/chemrxiv-2023-cd8hz-v2

Posted

Mar 05, 2024

Yu-Chi Kao, Yi-Ming Wang, Jyun-Yi Yeh, Shih-Cheng Li, Kevin C.-W. Wu, Li-Chiang Lin, Yi-Pei Li

Tailoring Parameters for QM/MM Simulations: Accurate Modeling of Adsorption and Catalysis in Zirconium-Based Metal-Organic Frameworks

10.26434/chemrxiv-2024-8md2k

Posted

Mar 05, 2024

Alessandra S. Menandro, Laura O. Péres, Cornelia Bohne

Solubilization and Photostabilization in a Sodium Deoxycholate Hydrogel of a Neutral Conjugated Thiophene Oligomer and Polymer

10.26434/chemrxiv-2024-9gm62

Posted

Mar 05, 2024

Alan Kai Hassen, Martin Sicho, Yorick J. van Aalst, Mirjam C.W. Huizenga, Darcy N.R. Reynolds, Sohvi Luukkonen, Andrius Bernatavicius, Djork-Arné Clevert, Antonius P.A. Janssen, Gerard J.P. van Westen, Mike Preuss

Generate What You Can Make: Achieving in-house synthesizability with readily available resources in de novo drug design

10.26434/chemrxiv-2024-wtjt6

Posted

Mar 05, 2024

Sohag Biswas, Xian Wang, Bryan Wong

Advanced Experimental and Computational Approaches for Advanced Reduction of PFAS Contaminants

10.26434/chemrxiv-2024-fxq8c

Posted

Mar 05, 2024

Introducing Type Ⅲ Metal Complex-Stabilized Olefin Radical Cation Induced Addition: A New Mechanism for Palladium-Catalyzed Wacker-Type Oxidation of Terminal Alkenes

Liuqun Gu

10.26434/chemrxiv-2024-xxzs9

Posted

Mar 05, 2024

Rama El-khawaldeh, Abhijoy Mandal, Naruki Yoshikawa, Wenyu Zhang, Ryan Corkery, Paloma Prieto, Alán Aspuru-Guzik, Kourosh Darvish, Jason Hein

From Eyes to Cameras: Computer Vision for High-Throughput Liquid-Liquid Separation

10.26434/chemrxiv-2024-vt6z8

Posted

Mar 05, 2024

Chang Xiaoya, Wen Mingjie, Chu Qingzhao, Luo Kai Hong, Chen Dongping

Fully resolved simulations of micro-unit composite fuel in solid propellants: Al@AP

10.26434/chemrxiv-2024-0h6pr

Posted

Mar 05, 2024

Nagendra Sharma, Raghunath Bag

Pd-Catalyzed Picolinamide-Directed C(sp2)-H Sulfonylation of Amino Acids/Peptides with Sodium Sulfinates

10.26434/chemrxiv-2024-qggc0

Posted

Mar 05, 2024

Helle W. van den Maagdenberg, Martin Šícho, David Alencar Araripe, Sohvi Luukkonen, Linde Schoenmaker, Michiel Jespers, Olivier J. M. Béquignon, Marina Gorostiola González, Remco L. van den Broek, Andrius Bernatavicius, J. G. Coen van Hasselt, Piet. H. van der Graaf, Gerard J. P. van Westen

QSPRpred: a Flexible Open-Source Quantitative Structure-Property Relationship Modelling Tool

10.26434/chemrxiv-2024-m9989

Posted

Mar 05, 2024

Fritz Deufel, Manuel van Gemmeren

Deuteration of Arenes via Pd-Catalyzed C–H Activation – A Lesson in Nondirected C–H Activation, Isotopic Labelling and NMR Characterization

10.26434/chemrxiv-2024-dx4jv

Posted

Mar 05, 2024

Karan Saxena, Bhushan Toley

Streamlining Lateral Flow Assay (LFA) Data Analysis: A MATLAB® Live Script for Integrated Batch Image Processing and Limit of Detection Determination

10.26434/chemrxiv-2024-wr3kj

Posted

Mar 05, 2024

Hugo S. Russell, Louise B. Frederickson, Martin O. B. Sørensen, Johan A. Schmidt, Ole Hertel, Matthew S. Johnson

Hyperlocal Air Pollution in London Part 1: Validating Low-Cost Sensors for Mobile Measurements from Vehicles

10.26434/chemrxiv-2024-pjxtj

Posted

Mar 05, 2024

Peter Sagmeister, Lukas Melnizky, Jason Williams, C. Oliver Kappe

An Automated Dual Modeling Approach to Accelerate Reaction Analysis and Optimization

10.26434/chemrxiv-2024-mj3h8

Posted

Mar 05, 2024

Nicolaj Kofod, Thomas Just Sørensen

Step-Wise Changes in the Excited State Lifetime of [Eu(D2O)9]3+ and [Eu(DOTA)(D2O)]- as a Function of the Number of Inner-Sphere O-H Oscillators

10.26434/chemrxiv-2024-121gn

Posted

Mar 05, 2024

Atiqur Rahman, Srijan Mondal, Mantu Modak, Ashi Singh, Hanuman Singh, Navdeep S. Thayat, Jack K. Clegg, Himanshu K. Poswal, V. Haridas, Sajesh P. Thomas

Large Local Internal Stress in an Elastically Bent Molecular Crystal Revealed by Raman Shifts

10.26434/chemrxiv-2024-w75d9

Posted

Mar 05, 2024

Sara Ghomi, Christian Martella, Yoonseok Lee, Paolo Targa, Andrea Serafini, Davide Codegoni, Chiara Massetti, Sepideh Gharedaghi, Alessio Lamperti, Carlo Grazianetti, Deji Akinwande, Alessandro Molle

Non-volatile resistive switching in nanoscaled elemental tellurium by vapor transport deposition on gold

10.26434/chemrxiv-2024-l0q8c

Posted

Mar 05, 2024

Quentin Périnnet, Ashta C. Ghosh, Florian Wisser, Jérome Canivet, vincent de waele

Probing ultrafast photochemical mechanisms of molecular and heterogenized rhodium bipyridine photocatalyst

10.26434/chemrxiv-2024-7bfmj

Posted

Mar 05, 2024

Ehsan Hamzehpoor, Farshid Effaty, Tristan Borchers, Alexander Wahrhaftig-Lewis, Xavier Ottenwaelder, Tomislav Friščić, Dmytro F. Perepichka

Mechanochemical Synthesis of Boroxine-linked Covalent Organic Frameworks

10.26434/chemrxiv-2024-d7znt

Posted

Mar 05, 2024

Woo Je Chang, Hongfei Zeng, Connor Terry Weatherly, Justin Provazza, Pufan Liu, Emily Weiss, Nathaniel Stern, Roel Tempelaar

Dark State Concentration Dependent Emission and Dynamics of CdSe Nanoplatelet Exciton-Polaritons

10.26434/chemrxiv-2024-610nl

Posted

Mar 05, 2024

Shintaro Kato, Shotaro Ito, Shoko Nakahata, Ryo Kurihara, Takashi Harada, Shuji Nakanishi, Kazuhide Kamiya

Suppression of Salt Precipitation in Membrane Electrode Assembly Electrolyzers for CO2 reduction reactions by Intermittent Supply of Alkali Metal Cations

10.26434/chemrxiv-2024-26354

Posted

Mar 05, 2024

Pan Gao, Julong Jiang, Yamato Fukuzawa, Satoshi Maeda, Koji Kubota, Hajime Ito

Direct arylation of alkyl fluorides using in situ mechanochemically generated calcium-based heavy Grignard reagents

10.26434/chemrxiv-2024-ts0lm

Posted

Mar 05, 2024

Abhishek Anand, N'Datchoh Evelyne Touré, Julien Bahino, Sylvain Gnamien, Allison Felix Hughes, Raphael E Arku, Victoria Owusu Tawiah, Araya Asfaw, Tesfaye Mamo, Sina Hasheminassab, Solomon Bililign, Daniel M Westervelt, Albert A Presto

Low-Cost Hourly Ambient Black Carbon Measurements at Multiple Cities in Africa

10.26434/chemrxiv-2024-6srm4

Posted

Mar 05, 2024

Jean Constantino Gomes da Silva, Santiago Arias, José Geraldo Pacheco, Gonçalo Amarante Guimarães Pereira, Gustavo Mockaitis

Exploring the pyrolysis of agave species as a novel bioenergy source: thermo-kinetics, modeling, and product composition insights

10.26434/chemrxiv-2024-9jt28

Posted

Mar 05, 2024

Christopher A. Myers, Shao-Yu Lu, Sapana Shedge, Arthur Pyuskulyan, Katherine Donahoe, Liang Shi, Christine M. Isborn

Axial H-bonding Solvent Controls Inhomogeneous Spectral Broadening, Peripheral H-bonding Solvent Controls Vibronic Broadening: Cresyl Violet in Methanol

10.26434/chemrxiv-2024-m8vwx

Posted

Mar 06, 2024

Savannah Talledo, Andrew Kubaney, Mitchell A. Baumer, Keegan Pietrak, Stefan Bernhard

High Throughput Methodology for Investigating Green Hydrogen Generating Processes using Colorimetric Detection Films and Machine Vision

10.26434/chemrxiv-2024-7dw8z

Posted

Mar 06, 2024

Yongseok Kim, Katherine Kokkinias, Anice Sab-Daigle, Ikaia Leleiwi, Mikayla Borton, Michael Shaffer, Maryam Baniasad, Rebecca Daly, Brian M.M. Ahmer, Kelly C. Wrighton, Vicki H. Wysocki

Time-resolved multi-omics illustrates host and gut microbe interactions during Salmonella infection.

10.26434/chemrxiv-2024-30kxx

Posted

Mar 06, 2024

Angus Keto, Taicheng Guo, Morgan Underdue, Thijs Stuyver, Connor Coley, Xiangliang Zhang, Elizabeth Krenske, Olaf Wiest

Data-Efficient, Chemistry-Aware Machine Learning Predictions of Diels–Alder Reaction Outcomes

10.26434/chemrxiv-2024-mhs6s

Posted

Mar 06, 2024

Oliver Christensen, Ana-Iulia Hutu, Henrik Høgh Kristoffersen, Jan Rossmeisl

N2 dissociation on AuCoFeMoRu high-entropy alloys: Circumventing scaling relations and step dependencies

10.26434/chemrxiv-2024-2dlcl-v2

Posted

Mar 06, 2024

Carlotta Seno, Rohan Pokratath, Dietger Van den Eynden, Ajmal Roshan Unniram Parambil, Evert Dhaene, Alessandro Prescimone, Jonathan De Roo

Complexation and Disproportionation of Group 4 Metal (Alkoxy) Halides with Phosphine Oxides

10.26434/chemrxiv-2023-rcvdn-v2

Posted

Mar 06, 2024

Ashim Nandi, Aoxuan Zhang, Elad Arad, Raz Jelinek, Arieh Warshel

Assessing the Catalytic Role of Native Glucagon Amyloid Fibrils

10.26434/chemrxiv-2024-knzkq-v2

Posted

Mar 06, 2024

DeltaGzip: Computing Biopolymer-Ligand Binding Affinity via Kolmogorov Complexity and Lossless Compression

Tao Liu, Lena Simine

10.26434/chemrxiv-2024-cq702

Posted

Mar 06, 2024

Yiqing Zhang, Suzanne Blum

Surfactant-Dependent Partitioning of Organics in Aqueous–Organic Reaction Systems

10.26434/chemrxiv-2024-zjhtg

Posted

Mar 06, 2024

Skin Supersolidity Matters the Performance and Functionality of Water Droplets

Changqing Sun

10.26434/chemrxiv-2024-07zcd

Posted

Mar 06, 2024

Leonid Komissarov, Nenad Manevski, Katrin Groebke Zbinden, Torsten Schindler, Marinka Zitnik, Lisa Sach-Peltason

Actionable predictions of human pharmacokinetics at the drug design stage

10.26434/chemrxiv-2024-vgbxq

Posted

Mar 06, 2024

Guillaume Simon, Jocasta Avila, Agilio Padua, Margarida Costa Gomes

Mixing enthalpies of fluorinated precursors for textile industry in ionic liquids

10.26434/chemrxiv-2024-7kqg1

Posted

Mar 06, 2024

Esben Jannik Bjerrum, Kovas Palunas, Janosch Menke

Python-Based Interactive RDKit Molecule Editing with rdEditor

10.26434/chemrxiv-2024-jfhmw

Posted

Mar 06, 2024

Francesco Pasca, Yuri Gelato, Michael Andresini, Giuseppe Romanazzi, Leonardo Degennaro, Marco Colella, Renzo Luisi

Synthesis of Alcohols: Streamlined C1 to Cn Hydroxyalkylation through Photoredox Catalysis

10.26434/chemrxiv-2024-4kttp

Posted

Mar 06, 2024

Agnieszka Prus, Rafal Owarzany, Daniel Jezierski, Krzysztof Perkowski, Karol J. Fijalkowski

Synthesis of amorphic and hexagonal boron nitride via high temperature treatment of NH3BH3 and Li(BH3NH2BH2NH2BH3)

10.26434/chemrxiv-2024-t785c

Posted

Mar 06, 2024

Irene Ponzo, Alice Solda, Charlotte Crowe, Goran Dahl, Stefan Geschwindner, Alessio Ciulli, Ulrich Rant

Proximity Biosensor Assay for PROTAC Ternary Complex Analysis

10.26434/chemrxiv-2024-8w4zb

Posted

Mar 06, 2024

Bond dissociation energies for alkaline fluorides.

Adel iakubov

10.26434/chemrxiv-2024-p0jpx-v2

Posted

Mar 06, 2024

Ryusei Oketani, Riku Naito, Ichiro Hisaki

Semi-continuous temperature cycle-induced deracemization using an axially chiral naphthamide

10.26434/chemrxiv-2024-6v0sj-v2

Posted

Mar 06, 2024

Daniel Sethio, Emily Azzopardi, Ignacio Fernández Galván, Roland Lindh

A Story of Three Levels of Sophistication in SCF/KS-DFT Orbital Optimization Procedures

10.26434/chemrxiv-2023-321vf-v4

Posted

Mar 06, 2024

Morgan Thomas, Mazen Ahmad, Gary Tresadern, Gianni de Fabritiis

PromptSMILES: Prompting for scaffold decoration and fragment linking in chemical language models

10.26434/chemrxiv-2024-z5jnt

Posted

Mar 06, 2024

Rajeshkumar Mohanraman, Pietro Steiner, Coskun Kocabas, Ian Kinloch, Mark Bissett

Synergistic Improvement in the Thermal Conductivity of Hybrid Boron Nitride Nanotube/Nanosheet Epoxy Composites

10.26434/chemrxiv-2024-n9mn8

Posted

Mar 06, 2024

Nvdan Hu, Shengxin Sun, Xia Wang, Shengkun Li

Modular Synthesis and First Antimicrobial Investigation of Mycoleptodiscin A and Simplified Indolosesquiterpenoids

10.26434/chemrxiv-2024-hr4dt

Posted

Mar 06, 2024

Adam Šrut, Benjamin Lear, Vera Krewald

Symmetric electron transfer coordinates are intrinsic to bridged systems: an ab initio treatment of the Creutz--Taube ion

10.26434/chemrxiv-2024-1q1jw

Posted

Mar 06, 2024

Jingxiang Wang, Hassan Hafeez, Shi Tang, Tomas Matulaitis, Ludvig Edman, Ifor Samuel, Eli Zysman-Colman

Highly efficient organic light-emitting diodes and light-emitting electrochemical cells employing multi-resonant thermally activated delayed fluorescent emitters with bulky donor or acceptor peripheral groups

10.26434/chemrxiv-2024-rxt1x

Posted

Mar 06, 2024

Oliver Lee, Aidan McKay, David Cordes, Malte Gather, Eli Zysman-Colman

Simultaneous multi-resonant thermally activated delayed fluorescence and room temperature phosphorescence from biluminescent nitrogen-containing indolocarbazoles

10.26434/chemrxiv-2024-mm272

Posted

Mar 06, 2024

Semiotic nature of Genetic code

Miloje Rakočević

10.26434/chemrxiv-2024-1b9h7

Posted

Mar 07, 2024

Tim Kircher, Felix Döppel, Martin Votsmeier

Embedding Physics into Neural ODEs to learn Kinetics from Integral Reactors

10.26434/chemrxiv-2024-10xzj-v2

Posted

Mar 07, 2024

Rajashri Priyadarshini, Chandan Dasgupta

Heuristics? What about them? –Review on the operation of heuristics in chemical education in the past two decades

10.26434/chemrxiv-2024-8n32t

Posted

Mar 07, 2024

Mihai Burai-Patrascu, Anita K. Nivedha, Ophélie Rostaing, Prakash Chukka, Antoine Moitessier, Nicolas Moitessier, Josh Pottel

The First CACHE Challenge – Testing Diverse Virtual Screening Scoring Methods to Identify Potential LRRK2 Binders

10.26434/chemrxiv-2022-ncqsj-v3

Posted

Mar 07, 2024

Takuji Kawamoto, Mai Hisayuki, Akio Kamimura

Estimation of the rate constants for the radical addition of a trifluoromethyl radical to aryl-substituted vinyl triflates

10.26434/chemrxiv-2024-bgtkr-v2

Posted

Mar 07, 2024

Quin Hu, Adrian Gordon, Andrew Johanessen, Leqian Tan, Jason Goodpaster

Training Transferable Interatomic Neural Network Potentials for Reactive Chemistry: Improved Chemical Space Sampling

10.26434/chemrxiv-2024-c375f

Posted

Mar 07, 2024

Viktor Vanoppen, Diethelm Johannsmann, Xu Hou, Jens Sjölund, Peter Broqvist, Erik J. Berg

Exploring Metal Electroplating for Energy Storage by Quartz Crystal Microbalance: a review

10.26434/chemrxiv-2024-r3j9s

Posted

Mar 07, 2024

Zisheng Zhang, Wiston Gee, Philippe Sautet, Anastassia N. Alexandrova

H and CO Co-induced Adatom Formation on Cu in CO2 Electroreduction Conditions

10.26434/chemrxiv-2024-j819s

Posted

Mar 07, 2024

Isabelle Toubia, Yann Bernhard, Valentin Diez Cabanes, Stephania Abdallah, Rana Mhanna, Tioga Gulon, Stéphane Parant, Jean-Pierre Malval, Jean-Bernard Regnouf-de-Vains, Antonio Monari, Mariachiara Pastore, Andreea Pasc

Enhancing photothermal energy transduction through inter- and intramolecular interactions of multiple two-photon dyes appended onto Calix[4]arene

10.26434/chemrxiv-2024-lnbct

Posted

Mar 07, 2024

Caitlin McCandler, Antti Pihlajamäki, Sami Malola, Hannu Häkkinen, Kristin Persson

Gold-Thiolate Nanocluster Dynamics and Intercluster Reactions Enabled by a Machine Learned Interatomic Potential

10.26434/chemrxiv-2024-rz914

Posted

Mar 07, 2024

Sebastian Kopp, Henrik Gotfredsen, Janko Hergenhahn, Arnau Rodríguez-Rubio, Jie-Ren Deng, He Zhu, Wojciech Stawski, Harry Anderson

Charge Delocalization and Global Aromaticity in a Partially Fused 12-Porphyrin Nanoring

10.26434/chemrxiv-2024-wg9xj

Posted

Mar 07, 2024

The Extended Hydrogen Bond: A Coupling Pair of Flexible and Polarizable Dipoles

Changqing Sun

10.26434/chemrxiv-2024-2fgsc

Posted

Mar 07, 2024

Yang Xiao, Yinling Xiao, Xia Wang, Yixiao Chen, Xiufen Yan, Zeyu Liu, Tian Lu

Alkali-metal ions (M+ = Li+, Na+, K+, Rb+, and Cs+) endohedral cyclo[18]carbon (C18): Exploring binding interactions and predicting optical properties

10.26434/chemrxiv-2024-x1bsd

Posted

Mar 07, 2024

Arian Velayati, Hongbo Zeng

The role of fine particles in the stability of emulsion in the naphthenic froth treatment (NFT) process

10.26434/chemrxiv-2024-z8blq

Posted

Mar 07, 2024

Shuai Han, Xinyun Guo, Min Wang, Huan Liu, Yidan Song, Yunyun He, Kuang-Lung Hsueh, Weiren Cui, Wenji Su, Letian Kuai, Jason Deng

Highly Selective Novel Heme Oxygenase-1-Targeting Molecules Discovered by DNA-Encoded Library-Machine Learning Model beyond the DEL Chemical Space

10.26434/chemrxiv-2024-k5v0s

Posted

Mar 07, 2024

Henning Becker, Dirk Ziegenbalg, Robert Güttel

Photoassisted amplification of chain-growth in CO2 hydrogenation: Switching selectivities of heterogeneously catalyzed reactions with light

10.26434/chemrxiv-2024-606hv

Posted

Mar 07, 2024

Amelia Carolina Sparavigna

Water and q-Gaussians (Raman Spectroscopy)

10.26434/chemrxiv-2024-g8jgb

Posted

Mar 07, 2024

Wei Zheng, Guocai Lu, Shilei Fan, Yinhua Hu, Xianghong Liu, Nicola Pinna, Jun Zhang

Mixed-dimensional Heterojunction by 3D CdS Nanowire Arrays Bridged with 2D WSe2 for Ultrafast Photoelectric Gas Sensor

10.26434/chemrxiv-2024-qwh7v

Posted

Mar 07, 2024

Pan Sun, Erik A. Binter, Bikash Sapkota, M. Alex Brown, Artem V. Gelis, Mrinal K. Bera, Binhua Lin, Wei Bu, Mark L. Schlossman

X-ray switch for rare earth element adsorption to a liquid interface

10.26434/chemrxiv-2024-p3h84

Posted

Mar 07, 2024

Joseph Ricardo-Noordberg, Saeid Kamal, Marek Majewski

Molecular copper(I)-sensitized photoanodes for alcohol oxidation under ambient conditions

10.26434/chemrxiv-2024-j9f96

Posted

Mar 08, 2024

Yongqiang Kang, Yangfan Shao, Yinping Wei, Jie Wei, Yu Han, Qingqing Lu, Jingbo Xu, Xiaozhang Yao, Baohua Li, Feiyu Kang, Jia Li, Lin Gan

Tin as “adhesive” in platinum nanoclusters boost power density and durability in PEM fuel cells

10.26434/chemrxiv-2024-2kl63

Posted

Mar 08, 2024

Etinosa Osaro, Fernando Fajardo-Rojas, Gregory Cooper, Diego Gómez-Gualdrón, Yamil Colón

Active learning of alchemical adsorption simulations; towards a universal adsorption model.

10.26434/chemrxiv-2024-9qv8w

Posted

Mar 08, 2024

Sélène Forget, Marie Juillé, Élise Duboué-Dijon, Guillaume Stirnemann

Simulation-Guided Conformational Space Exploration to Assess Reactive Conformations of a Ribozyme

10.26434/chemrxiv-2024-cmtnf

Posted

Mar 08, 2024

Hiroko Satoh, Vincenz-Maria Steiner, Jürg Hutter

“Quantum-Chemoinformatics” for Design and Discovery of New Molecules and Reactions

10.26434/chemrxiv-2024-808lg

Posted

Mar 08, 2024

Mohammad Shohel, May Nyman

Tc(VII)/Tc(V) direct coordination with secondary building unit of uranyl hybrid materials and their isolation as molecular cluster

10.26434/chemrxiv-2024-h7n1z

Posted

Mar 08, 2024

Meng Su, Samuel Roberts, John Sutherland

RNA-directed Peptide Synthesis Across a Nicked Loop

10.26434/chemrxiv-2024-b2651

Posted

Mar 08, 2024

Nicole E. Avalon, Mariana A. Reis, Christopher C. Thornburg, R. Thomas Williamson, Daniel Petras, Allegra T. Aron, George F. Neuhaus, Momen Al-Hindy, Jana Mitrevska, Leonor Ferreira, João Morais, Yasin El Abiead, Evgenia Glukhov, Kelsey L. Alexander, F. Alexandra Vulpanovici, Matthew J. Bertin, Syrena Whitner, Hyukjae Choi, Gabriella Spengler, Kirill Blinov, Ameen M. Almohammadi, Lamiaa A. Shaala, William R. Kew, Ljiljana Paša-Tolić, Diaa T. A. Youssef, Pieter C. Dorrestein, Vitor Vasconcelos, Lena Gerwick, Kerry L. McPhail, William H. Gerwick

Leptochelins A-C, Cytotoxic Metallophores Produced by Geographically Dispersed Leptothoe Strains of Marine Cyanobacteria

10.26434/chemrxiv-2024-nhrn8

Posted

Mar 08, 2024

Dhwanit R. Dave, Salma Kassem, Mona Tayarani-Najjaran, Maeva Coste, Lele Xu, Sheng Zhang, Darjan Podbevsek, Luis Ortuno Macias, Deborah Sementa, Muniyat A. Choudhury, Kelly Veerasammy, Selma Doganata, Cory Weng, Jorge Morales, Tong Wang, Mateusz Marianski, Tai-De Li, Xi Chen, Raymond Tu, Ye He, Rein Ulijn

Adaptive and Space-Filling Peptide Self-Assembly Upon Drying

10.26434/chemrxiv-2024-cmwjx

Posted

Mar 08, 2024

Nirob K. Saha, William S. Salvia, Dominik Konkolewicz, C. Scott Hartley

Transient polymers through carbodiimide-driven assembly

10.26434/chemrxiv-2024-dl2dx

Posted

Mar 08, 2024

Nishal M. Egodawaththa, Olivia Rajhel, Jingxuan Ma, Charitha Guruge, Alec B. Pabarue, Emily Harris, Roberto Peverati, Nasri Nesnas

Highly Efficient Visible Light-Induced Ca2+ Chelation

10.26434/chemrxiv-2024-zdlm7

Posted

Mar 08, 2024

Muhammad Jan Akhunzada, Hyun Jung Yoon, Abdennour Braka, Indrajit Deb, Sangwook Wu

Using Dynamic Interaction Fingerprints to Derive Baseline Machine Learning Model for the Prediction of Protein-Ligand Dissociation Rate Constant

10.26434/chemrxiv-2024-lx8dn

Posted

Mar 08, 2024

Gwendylan Turner, Daniel Herman, Aleksandr Razumtcev, Markus Mangold, Minghe Li, Ziyi Cao, Jiayue Rong, Charles Bouman, Gregery Buzzard, Garth Simpson

Dual-Comb Mid-Infrared Spectromicroscopy with Photothermal Fluorescence Detection

10.26434/chemrxiv-2024-r2hng

Posted

Mar 08, 2024

Kota Hidaka, Daishiro Kobayashi, Junya Hayashi, Masaya Denda, Akira Otaka

Advanced Insulin Synthesis by One-pot/stepwise Disulfide Bond Formation Enabled by Acid-activated S-Protected Cysteine Sulfoxide in the Presence of Chloride Anion

10.26434/chemrxiv-2024-jg5z3

Posted

Mar 08, 2024

Hannah E. Holmes, Sayan Banerjee, Anthony Vallace, Ryan P. Lively, Christopher W. Jones, Matthew J. Realff

Tuning sorbent properties to reduce the cost of direct air capture

10.26434/chemrxiv-2024-8sc71

Posted

Mar 08, 2024

Shuang Lin, Yuan Liu, Kun-Yu Gao, Zhi-Hao Chen, Jiasheng Qian, Xiao-Bin Liu, Qingjiang Li, Honggen Wang

beta-Silicon Effect Enables Metal-Free Site-Selective Intermolecular Allylic C−H Amination

10.26434/chemrxiv-2024-84xr4

Posted

Mar 08, 2024

Audrey Pollien, Evaristo Villaseco Arribas, David Lauvergnat, Federica Agostini

Exact-factorization study of the photochemistry of phenol

10.26434/chemrxiv-2024-v2g59

Posted

Mar 08, 2024

Yonggui Zhao, Wenchao Wan, Rolf Erni, Long Pan, Greta R. Patzke

Operando spectroscopic monitoring of metal chalcogenides for overall water splitting: New views of active species and sites

10.26434/chemrxiv-2024-2x795

Posted

Mar 08, 2024

Xueying Quinn, Daniel W. Shaw, Yujia Liang, Zachary Jeannotte, Guesang Lee, David Shock

Computation-efficient Approach to EIS Feature Extraction for Battery Informatics and Big Data

10.26434/chemrxiv-2024-ln7tx

Posted

Mar 08, 2024

Woonkee Jo, Brian Curtis, Mohammad Rehan, Maria Adrover-Castellano, David Sherman, Alan Healy

N-to-S acyl transfer as an enabling strategy in asymmetric and chemoenzymatic synthesis

10.26434/chemrxiv-2024-g1gsh-v2

Posted

Mar 08, 2024

The Exotic Quasisolidity and Supersolidity of Water

Changqing Sun

10.26434/chemrxiv-2024-lnwnq

Posted

Mar 08, 2024

Subha Biswas, Mainak Mondal, Gokul Chandrasekharan, Akshay Singh, Anoop Thomas

Electronic Strong Coupling Modifies the Ground-state Intermolecular Interactions in Chlorin Thin Films

10.26434/chemrxiv-2024-14r7s

Posted

Mar 08, 2024

Anita Zucchi, Sara Mattiello, Mauro Sassi, Luca Beverina

Straightforward, Sustainable and Scalable Access to 3,4-Perylenedicarboxylic Monoanhydride

10.26434/chemrxiv-2024-tbqxj

Posted

Mar 08, 2024

Elena Betti, Piermarco Saraceno, Edoardo Cignoni, Lorenzo Cupellini, Benedetta Mennucci

Insights into energy transfer in Light-harvesting complex II through machine-learning assisted simulations

10.26434/chemrxiv-2024-0h765

Posted

Mar 08, 2024

Ryo Morito, Takayuki Kataoka, Kunio Saito, Kohtaro Osakada, Tomohito Ide, Yoshitaka Tsuchido, Hidetoshi Kawai

A Water-Soluble Cycloparaphenylene: Synthesis and Application as a Supramolecular Receptor with Visible Fluorescence

10.26434/chemrxiv-2024-55822

Posted

Mar 08, 2024

Jiefei Wang, Mingyue Cao, Lulu Han, Ping Shangguan, Yisheng Liu, Yong Zhong, Chaoyue Chen, Gaoyang Wang, Xiaoyu Chen, Ming Lin, Mengya Lu, Zhengqun Luo, Mu He, Herman H. Y. Sung, Guangle Niu, Jacky W. Y. Lam, Bingyang Shi, Ben Zhong Tang

Blood-brain barrier-penetrative fluorescent anticancer agents triggering paraptosis and ferroptosis for glioblastoma therapy

10.26434/chemrxiv-2024-vnb0c

Posted

Mar 08, 2024

Boris Louis, Sudipta Seth, Qingzhi An, Ran Ji, Yana Vaynzof, Johan Hofkens, Ivan Scheblykin

Correlation Clustering Imaging: A method for Functional Mapping of Semiconductor materials and photovoltaic devices in operando

10.26434/chemrxiv-2024-76908

Posted

Mar 08, 2024

Python and MATLAB implementations of a fast numerical method for the solution of multiple chemical equilibria

MARCO TODISCO

10.26434/chemrxiv-2024-7tf0j

Posted

Mar 08, 2024

Andreas Walther, Xuyang Yao, Jude Vishnu, Claudius Lupfer, Daniel Hoenders, Oliver Skarsetzt, Weixiang Chen, Damien Dattler, Alexis Perrot, Wen-Zhi Wang, Chuan Gao, Nicolas Giuseppone, Friederike Schmid

Scalable Approach to Molecular Motor-Polymer Conjugates for Light-Driven Artificial Muscles

10.26434/chemrxiv-2024-6c2t0

Posted

Mar 08, 2024

Amy C. Hancock, Erica Giudici, Lars Goerigk

How do spin-scaled double hybrids designed for excitation energies perform for noncovalent excited-state interactions? An investigation on aromatic excimer models

10.26434/chemrxiv-2024-qzfqq-v2

Posted

Mar 08, 2024

Mahesh Lakshman, Casina Malinchak, Nathaniel Shank, Michelle Neary, Lothar Stahl

Purinyl N-Directed Aroylation of 6-Arylpurine Ribo- and 2’-Deoxyribonucleosides, and Mechanistic Insights

10.26434/chemrxiv-2024-n4cj7-v2

Posted

Mar 08, 2024

Ana Petronilho, Giulia Francescato, Giulia Orsini

Gold Mono and Bis N-Heterocyclic Carbenes based on mRNA cap0

10.26434/chemrxiv-2024-bt0dw-v2

Posted

Mar 08, 2024

Efficient and Accurate pKa Prediction Enabled by Pre-Trained Machine-Learned Interatomic Potentials

Corin Wagen, Arien Wagen

10.26434/chemrxiv-2024-8489b

Posted

Mar 08, 2024

Rajashri Priyadarshini, Chandan Dasgupta

It’s Common Sense! Investigating the Role of Simulation in Scaffolding Heuristic and Analytical Reasoning in Chemical Education

10.26434/chemrxiv-2024-pttfh

Posted

Mar 08, 2024

Unprecedented Bonding Dynamics during THF and DMSO Molecular Hydration

Changqing Sun, Yong Zhou

10.26434/chemrxiv-2024-78kc5

Posted

Mar 08, 2024

He Sun, Shyam Dwaraknath, Michael E. West, Handong Ling, Kristin Persson, Sophia Hayes

Machine learning of 27Al NMR quadrupolar tensors for crystalline structures from DFT

10.26434/chemrxiv-2024-ssr6z

Posted

Mar 08, 2024

Irén Simkó, Peter M. Felker, Zlatko Bačić

HCl trimer: HCl-stretch excited intramolecular and intermolecular vibrational states from 12D fully coupled quantum calculations employing contracted intra- and intermolecular bases

10.26434/chemrxiv-2024-s86fr

Posted

Mar 08, 2024

Xiaoyan Qing, Zhongda Liu, Alexandros Katsaounis, Nikolaos Bouropoulos, Irene Taurino, Pedro Fardim

Poly (vinyl alcohol)/Pullulan/NaCl Conductive Hydrogels for Wearable Strain Sensors

10.26434/chemrxiv-2024-rdqj2

Posted

Mar 08, 2024

Ievgenii Iermolenko, Oleksii Kolosov, Eugeniy Ostapchuk, Dmitry Lega, Nikita Derkach, Kostiantyn Levchenko, Valeriya Makhankova, Alexandr Rozhenko, Dmytro Volochnyuk, Serhiy Ryabukhin

PRACTICAL MULTIGRAM APPROACH TO CONFORMATIONALLY CONSTRAINED PROLINE-BASED BUILDING BLOCKS WITH GAMMA-SPIRO CONJUNCTION

10.26434/chemrxiv-2024-jjlrr

Posted

Mar 08, 2024

Hyeok Jin Oh, Yongsuk Lee, Haerang Hwang, Kibeom Hong, Hyeongjoo Choi, Jin Young Kang, Yongwon Jung

Size-controlled synthesis of phase separated protein condensates with interfacial protein cages

10.26434/chemrxiv-2024-nkftl

Posted

Mar 08, 2024

Finn Bork, Sean Clark, Peter Burland, David Sale, Jason Hein

Kinalite A User-Friendly Online Tool for Automated Variable Time Normalization Analysis (VTNA)

10.26434/chemrxiv-2024-m15pr

Posted

Mar 08, 2024

Muhammad Bilal, Jiajie Li, Neelesh Kumar, Bar Mosevitzky, Israel Wachs, Kai Landskron

Oxygen-assisted supercapacitive swing adsorption of carbon dioxide

10.26434/chemrxiv-2024-z6966

Posted

Mar 11, 2024

Robin Strickstrock, Alexander Hagg, Marco Hülsmann, Karl Kirschner, Dirk Reith

Fine-Tuning Property Domain Weighting Factors and the Objective Function in Force Field Parameter Optimization

10.26434/chemrxiv-2024-vfzx8-v2

Posted

Mar 11, 2024

Unveiling the Antioxidative Potential of Galangin: Complete and Detailed Mechanistic Insights through Density Functional Theory Studies

Maciej Spiegel

10.26434/chemrxiv-2024-jr6qj-v2

Posted

Mar 11, 2024

Tito Damiani, Steffen Heuckeroth, Aleksandr Smirnov, Olena Mokshyna, Corinna Brungs, Ansgar Korf, Joshua Smith, Paolo Stincone, Nicola Dreolin, Louis-Félix Nothias, Tuulia Hyötyläinen, Matej Orešič, Uwe Karst, Pieter Dorrestein, Daniel Petras, Xiuxia Du, Justin van der Hooft, Robin Schmid, Tomáš Pluskal

Reproducible mass spectrometry data processing and compound annotation in MZmine 3

10.26434/chemrxiv-2023-98n6q-v2

Posted

Mar 11, 2024

A. Lina Heinzke, Barbara Zdrazil, Paul D. Leeson, Robert J. Young, Axel Pahl, Herbert Waldmann, Andrew R. Leach

A compound-target pairs dataset: differences between drugs, clinical candidates and other bioactive compounds

10.26434/chemrxiv-2024-vj70m-v2

Posted

Mar 11, 2024

Tim Mueller, Joseph Montoya, Weike Ye, Xiangyun Lei, Linda Hung, Jens Hummelshøj, Michael Puzon, Daniel Martinez, Chris Fajardo, Rachel Abela

An Electrochemical Series for Materials

10.26434/chemrxiv-2023-9dvlm-v3

Posted

Mar 11, 2024

Laia Josa-Culleré, Carla Aira Rodríguez, Amadeu Llebaria

Hemithioindigo-based histone deacetylase inhibitors induce a light-dependent anticancer effect

10.26434/chemrxiv-2024-zphc4

Posted

Mar 11, 2024

Jon Zubeltzu, Elixabete Rezabal

Refining Molecular Dynamics of Choline Chloride:Lactic Acid Deep Eutectic Solvent: Impact of Lactic Acid Ratio

10.26434/chemrxiv-2024-zsrh9

Posted

Mar 11, 2024

Sudhirkumar Arjun Shinde, Maurizio Celentano, Komal Bankar, Rupali Thorave, Börje Sellergren, Panagiotis Manesiotis

Tweezer Type Cationic C-H Hydrogen Bond Donor Host Monomer Assisted Synthesis of an Imprinted Receptor with High Affinity and Selectivity for Sulfonated Target Molecules

10.26434/chemrxiv-2024-njkqr

Posted

Mar 11, 2024

Saer Samanipour, Leon Barron, Denice van Herwerden, Antonia Praetorius, Kevin Thomas, Jake O'Brien

Exploring the Chemical Space of the Exposome: How Far Have We Gone?

10.26434/chemrxiv-2024-1l0x0

Posted

Mar 11, 2024

Lea Hämmerling, Eli Zysman-Colman

Building a Photocatalyst Library of MR-TADF Compounds with Tuneable Excited-State Redox Potentials

10.26434/chemrxiv-2024-3gcgt

Posted

Mar 11, 2024

Noah J. Daniecki`, Nicholas V. Costantini, Geoffrey M. Sametz, Neal J. Zondlo

A Dataset of Simple 1-D and 2-D NMR Spectra of Peptides, Including all Encoded Amino Acids, for Introductory Instruction in Protein Biomolecular NMR Spectroscopy

10.26434/chemrxiv-2024-zww4n

Posted

Mar 11, 2024

Ryan Jones, Yungchieh Lai, Dan Guevarra, Kevin Kan, Joel Haber, John Gregoire

Accelerated screening of gas diffusion electrodes for carbon dioxide reduction

10.26434/chemrxiv-2024-m8dtd

Posted

Mar 11, 2024

Kohulan Rajan, Henning Otto Brinkhaus, Achim Zielesny, Christoph Steinbeck

Advancements in Hand-Drawn Chemical Structure Recognition through an Enhanced DECIMER Architecture

10.26434/chemrxiv-2024-7ch9f

Posted

Mar 11, 2024

Kayla Hess, Cade Rohler, Lauren Buchanan

Suppressing sidechain modes and improving structural resolution for 2D IR spectroscopy via vibrational lifetimes

10.26434/chemrxiv-2024-7mtkm

Posted

Mar 11, 2024

Jean-Baptiste d'Espinose de Lacaillerie, Clara Paillard, Nicolas Sanson, Marta Palacios, Aurélien Berté, Pascal Boustingorry, Marie Jachiet, Claire Giraudeau, Vanessa Kocaba

AN EXPERIMENTAL REVIEW OF THE REACTION PATHS FOLLOWED BY ALKALI-ACTIVATED SLAG CEMENTS

10.26434/chemrxiv-2024-2538j

Posted

Mar 11, 2024

Manasa Ramachandra, Jian Yu, Graeme Howe, Francoise Sauriol, Richard Oleschuk, Avena Ross

Activation of Primary C-H Bonds in Oxidative Cyclizations of Tambjamines Catalyzed by Rieske Oxygenases TamC and PtTamC

10.26434/chemrxiv-2024-sh0nq

Posted

Mar 11, 2024

Javiera Baeza, Pablo Cruz, Paola Ojeda, Francisco Adasme-Carreño, Mauricio Bedoya, Oscar Cerda, Wendy González

Main methods and tools for peptide development based on protein-protein interactions (PPIs)

10.26434/chemrxiv-2024-6pdxr

Posted

Mar 11, 2024

Chris Zhang, Meghan Osato, David Mobley

Characterizing Discrete Binding Conformations of T4 L99A via Markov State Modeling

10.26434/chemrxiv-2024-r2tw8

Posted

Mar 11, 2024

Boronic acid linked CPP for protein delivery

Pritam Ghosh

10.26434/chemrxiv-2024-ztj16

Posted

Mar 11, 2024

ABHIK PAUL, Wataru Kosaka, Dibya Jyoti Mondal, Bhart Kumar, Hitoshi Miyasaka, Sanjit Konar

CO2-empowered Spin Transition in an Interdigitated Hofmann Co-ordination Polymer

10.26434/chemrxiv-2024-4p2n8

Posted

Mar 11, 2024

Tsung-Han Chao, Hans Renata

Concise Chemoenzymatic Synthesis of 4,5-Dihydroxyisoleucine Fragment of α-Amanitin

10.26434/chemrxiv-2024-jphgm

Posted

Mar 11, 2024

Chao Hu, Jet Tsien, Si-Jie Chen, May Kong, Rohan Merchant, Tian Qin, Yuzuru Kanda

A General Three-Component Alkyl Petasis Boron-Mannich Reaction

10.26434/chemrxiv-2024-647cr

Posted

Mar 11, 2024

Xian-Ming Liu, Fu Li, Ling Dai, Jing-Yuan Liu, Li-Jun Xiao, Qi-Lin Zhou

Enantioselective Oxidation of Benzylic C–H Bonds via Dual Photoredox and Copper Catalysis

10.26434/chemrxiv-2024-6k7n9

Posted

Mar 11, 2024

Miaomiao Zhang, Yuming Su, Tianyi Du, Jieyu Dai, Cheng Wang, Yun Liu

Data Science Enables Chemical Interpretation of HBC-Catalyzed Polymerization for Poly(disulfide)s

10.26434/chemrxiv-2024-m9tkn

Posted

Mar 11, 2024

Francisco Javier Manjón Herrera, Hussien Helmy Osman, Matteo Savastano, Ángel Vegas

Electron-deficient multicenter bonding in phase change materials: A chance for reconciliation

10.26434/chemrxiv-2024-0qbj7

Posted

Mar 12, 2024

Yi Huang, Shiyang Zhu, Gang He, Gong Chen, Hao Wang

Synthesis of N–H Aziridines from Unactivated Olefins Using Hydroxylamine-O-Sulfonic Acids as Aminating Agent

10.26434/chemrxiv-2024-7v2mk-v2

Posted

Mar 12, 2024

Luca Sancineto, Francesca Mangiavacchi, Agnieszka Dąbrowska, Agata Pacuła, Magdalena Obieziurska-Fabisiak, Veronica Ceccucci, Cecilia Scimmi, Juan Kong, Yao Zhao, Gianluca Ciancaleoni, Vanessa Nascimento, Bruno Rizzuti, Anna Kula-Pacurar, Haitao Yang, Jacek Ścianowski, Ying Lei, Krzysztof Pyrc, Claudio Santi

New insights in the mechanism of the SARS-CoV-2 Mpro inhibition by benzisoselenazolones and diselenides

10.26434/chemrxiv-2024-0jxr0-v2

Posted

Mar 12, 2024

Joseph Eniola Olajide, Daniel Ojochenemi Apeh, Keleojo Anthony Enwuchola

Assessment of Risk and Processing Effects on Banned Pesticide Residue Levels in Nigerian Staple Foods

10.26434/chemrxiv-2024-12pzc

Posted

Mar 12, 2024

Jana Okorocenkova, Josef Filgas, Nasrulla M. Khan, Petr Slavicek, Petr Klán

Thermal Truncation of Heptamethine Cyanine Dyes

10.26434/chemrxiv-2024-5ls6h

Posted

Mar 12, 2024

Yutaro Hanatani, Takashi Kurohara, Yasunobu Yamashita, Sacha Marynberg, Yuri Takada, Yukihiro Itoh, Takayoshi Suzuki

Design and synthesis of dinuclear bismuth(III) complexes with potent ribonuclease-like activity

10.26434/chemrxiv-2024-chjqg

Posted

Mar 12, 2024

Badhu Sivasubramaniam, Benjamin Washer, Yuichiro Watanabe, Kathryn Ragheb, J. Paul Robinson, Alexander Wei

Photodynamic treatment of Staphylococcus aureus with non-iron hemin analogs in the presence of hydrogen peroxide

10.26434/chemrxiv-2024-d0bwc

Posted

Mar 12, 2024

Lauren Holder, Eda Yuce, Gabriel Oriomah, Aimee Jenkins, Jóhannes Reynisson, Anja Winter, Sebastian Cosgrove

Accessing active fragments for drug discovery utilising nitroreductase biocatalysis

10.26434/chemrxiv-2024-v4hfn

Posted

Mar 12, 2024

Yutaka Matsuda, Natsuki Shikida, Noriko Hatada, Kei Yamada, Takuya Seki, Yuichi Nakahara, Yuta Endo, Kazutaka Shimbo, Kazutoshi Takahashi, Akira Nakayama, Brian A. Mendelsohn, Tomohiro Fujii, Tatsuya Okuzumi, Shigeo Hirasawa

AJICAP-M: Traceless Affinity Peptide Mediated Conjugation Technology for Site-Specific Antibody-Drug Conjugate Synthesis

10.26434/chemrxiv-2024-grz21

Posted

Mar 12, 2024

Brenda Pijper, Lucía M. Saavedra, Matteo Lanzi, Maialen Alonso, Alberto Fontana, Marta Serrano, José Enrique Gómez, Arjan W. Kleij, Jesús Alcázar, Santiago Cañellas

Addressing Reproducibility Challenges in High-Throughput Photochemistry

10.26434/chemrxiv-2024-n12vr

Posted

Mar 12, 2024

Kejie Chai, Weida Xia, Runqiu Shen, Guihua Luo, Yingying Cheng, Weike Su, An Su

Optimization of heterogeneous continuous flow hydrogenation using FTIR inline analysis: a comparative study of multi-objective Bayesian optimization and kinetic modeling

10.26434/chemrxiv-2024-m0kf5

Posted

Mar 12, 2024

Toshiaki Taniike, Felicia Daniela Cannavacciuolo, Mostafa Khoshsefat, Diego De Canditiis, Giuseppe Antinucci, Patchanee Chammingkwan, Roberta Cipullo, Vincenzo Busico

End-to-End High-Throughput Approach for Data-Driven Internal Donor Development in Heterogeneous Ziegler-Natta Propylene Polymerization

10.26434/chemrxiv-2024-8bxs3

Posted

Mar 12, 2024

Jiří Mareš, Pau Mayorga Delgado

Getting the intermolecular forces correct: introducing the ASTA strategy for a water model

10.26434/chemrxiv-2024-plshq-v2

Posted

Mar 12, 2024

Annapoorani Hariharan, Conor J. Bready, Jack G. Ajello, Samantha H. Black, George C. Shields, Christopher J. Johnson

Stability and Structure of Potentially Atmospherically Relevant Glycine Ammonium Bisulfate Clusters

10.26434/chemrxiv-2024-n0hbh-v2

Posted

Mar 12, 2024

Yang Wu, Xinye Liu, Xiufen Yan, Zeyu Liu, Tian Lu, Jingbo Xu, Jiaojiao Wang

Aromaticity in isoelectronic analogues of benzene, carborazine and borazine: Perspective from electronic structure and magnetic property

10.26434/chemrxiv-2024-g3x14-v2

Posted

Mar 12, 2024

Markus Orsi, Jean-Louis Reymond

Can Large Language Models Predict Antimicrobial Peptide Activity and Toxicity?

10.26434/chemrxiv-2023-74041-v2

Posted

Mar 12, 2024

Ettore Crovini, Kleitos Stravou, Prakhar Sahay, Binh Minh Nguyen, Thomas Comerford, Stuart Warriner, Wolfgang Brütting, Andrew Monkman, Eli Zysman-Colman

Aryl-substituted acridine donor derivatives modulate the transition dipole moment orientation and exciton harvesting properties of donor-acceptor thermally activated delayed fluorescence emitters, leading to highly efficient OLEDs

10.26434/chemrxiv-2024-htwbt

Posted

Mar 12, 2024

Elise Lognon, Alain Burger, Elise Dumont, Antonio Monari

Effect of Microhydration in Tuning the Photophysical Behavior of a Luminescent DNA Probe Revealed by Non-Adiabatic Dynamics

10.26434/chemrxiv-2024-lfr2x

Posted

Mar 12, 2024

Johnathan Bulled, Alexandra Willis, Zoe Faure Beaulieu, Simon Cassidy, Jonas Bruckmoser, Hanna Boström, Andrew Goodwin

Percolation-induced ferrimagnetism from vacancy order in [Gua]Mn1–xFe2x/3(HCOO)3 hybrid perovskites

10.26434/chemrxiv-2024-vs01c

Posted

Mar 12, 2024

Karuna Skipper, Shelley Wickham

Core-shell coacervates formed from DNA nanostars

10.26434/chemrxiv-2024-07pvd

Posted

Mar 12, 2024

Masaya Sakakibara, Takayuki Nakamuro, Eiichi Nakamura

Kinetic Exploration of Nanoscale Polymorphs through Interface Energy Adjustment

10.26434/chemrxiv-2024-ms4t7

Posted

Mar 12, 2024

Soumyajit Karmakar, Sabyashachi Mishra

Flavin-Mediated Reductive Deiodination: Conformational Events and Reactivity Pattern in the Active Site of Human Iodotyrosine Deiodinase

10.26434/chemrxiv-2024-s7p1j

Posted

Mar 12, 2024

Dhilshada. V. N, Sabyasachi Sen, Mausumi Chattopadhyaya

A Study of Strain and Electric Field Induced Photocatalytic Crossover in g-C3N4/CoN4 Nanocomposite through DFT : Upgradation from Type-I to Type-II Photocatalyst for Water Splitting Reaction

10.26434/chemrxiv-2024-c3tpf

Posted

Mar 12, 2024

Ke Ye, Yulan Han, Min Hu, P Hu, Mårten Ahlquist, Guozhen Zhang

Adjacent Axial Ligand Enables Secondary Coordination Effects in Metal-Nitrogen-Carbon Towards Improved Scaling Relation of Oxygen Electrocatalysis

10.26434/chemrxiv-2024-3mjc9

Posted

Mar 12, 2024

Anna P. Yi, Oleg G. Salnikov, Dudari B. Burueva, Nikita V. Chukanov, Eduard Y. Chekmenev, Igor V. Koptyug

Solvent effects in hyperpolarization of 15N nuclei in [15N3]metronidazole and [15N3]nimorazole antibiotics via SABRE-SHEATH

10.26434/chemrxiv-2024-6pg8b

Posted

Mar 12, 2024

Amit Nain, Akshat Joshi, Souvik Debnath, Saswat Choudhury, Jobin Thomas, Jitendra Satija, Chih-Ching Huang, Kaushik Chatterjee

4D printed nanoengineered super bioactive hydrogel scaffold with programmable deformation for potential bifurcated vascular channel construction

10.26434/chemrxiv-2024-f0d4h

Posted

Mar 12, 2024

Natalia Soldatova, Amirbek Radzhabov, Daniil Ivanov, Sergi Burguera, Antonio Frontera, Pavel Abramov, Pavel Postnikov, Vadim Kukushkin

Key-to-Lock Halogen Bond-Based Tetragonal Pyramidal Association of Iodonium Cations with the Lacune Rims of Beta-Octamolybdate

10.26434/chemrxiv-2024-nktzq

Posted

Mar 12, 2024

Niklas H. Deissler, J. Bjarke V. Mygind, Katja Li, Valerie A. Niemann, Peter Benedek, Valentin Vinci, Shaofeng Li, Xianbiao Fu, Peter C. K. Vesborg, Thomas F. Jaramillo, Jakob Kibsgaard, Jakub Drnec, Ib Chorkendorff

Operando Investigations of the Solid Electrolyte Interphase in the Lithium Mediated Nitrogen Reduction Reaction

10.26434/chemrxiv-2024-vpz5q

Posted

Mar 12, 2024

Artur Mardyukov, Federico Hernandez, Lijuan Song, Rachel Crespo-Otero, Peter Richard Schreiner

Experimentally Delineating the Catalytic Effect of a Single Water Molecule in the Photochemical Rearrangement of the Phenylperoxy Radical to the Oxepin-2(5H)-one-5-yl Radical

10.26434/chemrxiv-2024-kvws6

Posted

Mar 12, 2024

Bright C. Elijah, Ali Ahmad, Yalin Li, Jaime Plazas-Tuttle, Lewis S. Rowles

Assessing the relative sustainability of point-of-use water disinfection technologies for off-grid communities

10.26434/chemrxiv-2024-drv50

Posted

Mar 12, 2024

Hannes Kneiding, David Balcells

Augmenting Genetic Algorithms with Machine Learning for Inverse Molecular Design

10.26434/chemrxiv-2024-lcm83

Posted

Mar 12, 2024

Volodymyr Puskov, Serhii Babii, Iryna Adamenko, Sviatoslava Melnychuk, Tetiana Druzhenko, Alexander Lyapunov, Sergey Popov, Dmytro Volochnyuk, Serhiy Ryabukhin

Practical One Pot Synthesis of 2-Alkyl-substituted Benzothiazoles from Bis-(2-nitrophenyl)-disulfides.

10.26434/chemrxiv-2024-g1cgf

Posted

Mar 12, 2024

Arne Nisters, Torsten Gutmann, Sun-Myung Kim, Jan Philipp Hofmann, Marcus Rose

A solid Xantphos macroligand based on porous organic polymers for the catalytic hydrogenation of CO2

10.26434/chemrxiv-2024-5w8m4

Posted

Mar 12, 2024

Friedel-Crafts Reactions for Biomolecular Chemistry

Jun Ohata

10.26434/chemrxiv-2024-rd9wn

Posted

Mar 12, 2024

Bing Zheng, Zhe Wang, Ying Xie, Jiao Zhang, Yan-chang Zhang, Li-ying Cui, Yong-jie Liu

Unraveling the Superior Stability of 3–5-Layer α7-Borophene

10.26434/chemrxiv-2024-kdg1s

Posted

Mar 12, 2024

Iuliana Chirica, Anca Mirea, Tudor Suteu, Andrei Kuncser, Stefan Neatu, Mihaela Florea, Michel Barsoum, Florentina Neatu

Acid-modified, Ti3C2-based MXene as catalysts for up-cycling polyethylene terephthalate

10.26434/chemrxiv-2024-3x9ns-v2

Posted

Mar 13, 2024

Jialin Xu, Yuxuan Niu, Bo-Lin Lin

Monomer-Recyclable Polyesters From CO2 and 1,3-Butadiene

10.26434/chemrxiv-2024-wkv7t-v2

Posted

Mar 13, 2024

Efficient acceleration of the convergence of the Minimum Free Energy Path via path-planning generated initial guess

Yi Sun

10.26434/chemrxiv-2024-58tt1-v2

Posted

Mar 13, 2024

Benjamin W. Schick, Viktor Vanoppen, Matthias Uhl, Matthias Kruck, Sibylle Riedel, Zhirong Zhao-Karger, Erik J. Berg, Xu Hou, Timo Jacob

Influence of Chloride and Electrolyte Stability on Anode Passivation Layer Formation and its Dissolution in Mg Batteries Revealed by operando EQCM-D

10.26434/chemrxiv-2024-n9mcb

Posted

Mar 13, 2024

Sandra Zwiehoff, Astrid Hensel, Ramin Rishmawi, Parisa Shakibaei, Carina Behrends, Katrin Hommel, Christian Bäumer, Shirley K. Knauer, Beate Timmermann, Christoph Rehbock, Stephan Barcikowski

Synergetic enhancing effects between platinum nano-sensitizers and clinically approved stabilizing ligands in proton therapy, causing high-yield double-strand breaks of plasmid DNA at relevant dose

10.26434/chemrxiv-2024-srxbm

Posted

Mar 13, 2024

Adrián López-Francés, Zuriñe Serna-Burgos, Xabier del Corte, Jesús M. de los Santos, Abel de Cózar, Javier Vicario

Exploring the Reactivity of Rigid 1-Azadienes Derived from Methylene γ-Lactams. Applications to the Stereoselective Synthesis of γ-Spirolactams.

10.26434/chemrxiv-2024-kz9t8

Posted

Mar 13, 2024

Soosan Bahramian, Shoeleh Shams, Chris Williams, Uldis Silins, Micheal Stone, Monica Emelko

Contemporary forest harvesting impacts on water quality and treatability

10.26434/chemrxiv-2024-9ms0m

Posted

Mar 13, 2024

Matthias Corion, Miguel Portillo-Estrada, Simão Santos, Nadia Everaert, Jeroen Lammertyn, Maarten Hertog, Bart De Ketelaere

In Ovo Sexing of Chickens through VOCs: Assessment of System, Setup, and Day-to-Day Performance using HSSE-GC-MS, PTR-TOF-MS, and SIFT-MS

10.26434/chemrxiv-2024-3jjnq

Posted

Mar 13, 2024

Bin Liu, Jirui Jin, Mingjie Liu

Mapping Structure-Property Relationships in Fullerene Systems: A Computational Study from C20 to C60

10.26434/chemrxiv-2024-gncw5

Posted

Mar 13, 2024

Niklas Huster, Rita Mullins, Michael Nolan, Anjana Devi

Self-reducing Precursors for Aluminium Metal Thin Films: Evaluation of Stable Aluminium Hydrides for Vapor Phase Aluminium Deposition

10.26434/chemrxiv-2024-r83tc

Posted

Mar 13, 2024

Koichi Handa, Shunta Sasaki, Satoshi Asano, Michiharu Kageyama, Takeshi Iijima, Andreas Bender

Prediction of Inhibitory Activity Against the MATE1 Transporter via Combined Fingerprint- and Physics-Based Machine Learning Models

10.26434/chemrxiv-2024-l2dk7

Posted

Mar 13, 2024

Darius Hoffmeister, Selina Finger, Lena Fiedler, Tien-Ching Ma, Andreas Körner, Matej Zlatar, Birk Fritsch, Kerstin Witte-Bodnar, Simon Carl, Alexander Götz, Benjamin Apeleo Zubiri, Johannes Will, Erdmann Spiecker, Serhiy Cherevko, Anna T. S. Freiberg, Karl J. J. Mayrhofer, Simon Thiele, Andreas Hutzler, Chuyen Van Pham

Scalable Synthesis of TiO2@IrOx Core-Shell Catalyst for Proton Exchange Membrane Water Electrolysis with Low Iridium Loading

10.26434/chemrxiv-2024-kld98

Posted

Mar 13, 2024

PyJCFit: A Non-Linear Regression Random Search Algorithm for Chemistry Data Fitting

Jixin Chen

10.26434/chemrxiv-2023-k9rvm-v2

Posted

Mar 13, 2024

Yuta Suzuki, Kazuaki Matsumoto, Rin Nomi, Masashi Arakawa, Takuya Horio, Akira Terasaki

Photoelectron Imaging Signature for Selective Formation of Icosahedral Anionic Silver Cages Encapsulating Group 5 Elements: M@Ag12− (M = V, Nb, and Ta)

10.26434/chemrxiv-2024-jg998-v2

Posted

Mar 13, 2024

Somnath Bej, Sourav Dutta, Sheik Salim Pasha, Anik K. De, Debmalya Roy, Lopamudra Roy, Ria Ghosh, Amrita Banerjee, Nivedita Pan, Samir Kumar Pal, Sumit K. Pramanik, Amitava Das

Receptor for Specific Detection of TKX 50 and Integration of the Switch On Fluorescence Responses into an IoT-Based Smart Device

10.26434/chemrxiv-2024-zz50n

Posted

Mar 13, 2024

Aathira Nair, Kavita Joshi

What leads to direct epoxidation? An exhaustive DFT investigation of electrophilic oxygen mediated epoxidation of ethylene on Ag(100)

10.26434/chemrxiv-2024-mw90x

Posted

Mar 13, 2024

Fei-Hu Gou, Fei Ren, Yichen Wu, Peng Wang

Catalytic Kinetic Resolution of Monohydrosilanes via Rhodium-Catalyzed Enantioselective Intramolecular Hydrosilylation

10.26434/chemrxiv-2024-7wxck

Posted

Mar 13, 2024

Sunny Wang, Edward Barks, Po-Ting Lin, Xin Xu, Celeste Melamed, Geoff McConohy, Slavomir Nemsak, William Chueh

Effect of H+ Exchange & Surface Impurities on Bulk & Interfacial Electrochemistry of Garnet Solid Electrolytes

10.26434/chemrxiv-2024-nxtpf

Posted

Mar 13, 2024

Allan M. M. Leal, Tim Tambach, Diego Volpatto, Xiaodong Liang, Philip Loldrup Fosbøl, Kaj Thomsen

Using Reaktoro for mineral and gas solubility calculations with the Extended UNIQUAC model

10.26434/chemrxiv-2024-b2hhb

Posted

Mar 13, 2024

Amit K. Jaiswal, Priya Saha, Julong Jiang, Kimichi Suzuki, Anna Jasny, Bernd M. Schmidt, Satoshi Maeda, Stefan Hecht, Chung-Yang (Dennis) Huang

Accessing a Diverse Set of Functional Red-Light Photoswitches by Selective Copper-Catalyzed Indigo N-Arylation

10.26434/chemrxiv-2024-62zmf

Posted

Mar 13, 2024

Benjamin Bartels, Erbil Güngör, Donald Smith, Henriette Schluepmann, Ron Heeren, Shane Ellis

Laser Post-Ionization Combined with Matrix-Free Laser Desorption/Ionization Enhances the Mass Spectrometry Imaging of Plant Metabolites

10.26434/chemrxiv-2024-qwgg6

Posted

Mar 13, 2024

Ziran Zhai, Despoina Mavridou, Matteo Damian, Francesco G. Mutti, Peter J. Schoenmakers, Andrea F.G. Gargano

Characterization of Complex Proteoform Mixtures by Online Nanoflow Ion-Exchange Chromatography - Native Mass Spectrometry

10.26434/chemrxiv-2024-59vrz

Posted

Mar 13, 2024

Xudan Yao, Jason Hui, Ian Kinloch, Mark Bissett

Improved Mechanical Properties of Graphene/Carbon Fibre Composites via Silanization

10.26434/chemrxiv-2024-mxmgl

Posted

Mar 13, 2024

Janne Heirman, Wout Bittremieux

Reusability report: Annotating metabolite mass spectra with domain-inspired chemical formula transformers

10.26434/chemrxiv-2024-97r5j

Posted

Mar 13, 2024

Likun Wang, Na Li, Mengyao Cao, Yun Zhu, Xiewei Xiong, Li Li, Tong Zhu, Hao Pei

Predicting DNA Reactions with a Quantum Chemistry-Based Deep Learning Model

10.26434/chemrxiv-2022-zq8x7-v2

Posted

Mar 13, 2024

On analytical corrections for restraints in absolute binding free energy calculations

Stefan Boresch

10.26434/chemrxiv-2023-8s9dz-v3

Posted

Mar 13, 2024

Hiroki Umeda, Kayo Suda, Daisuke Yokogawa, Shigehiro A. Kawashima, Harunobu Mitsunuma, Yuki Yamanashi, Motomu Kanai

Unimolecular Chemiexcited Oxygenation of Pathogenic Amyloids

10.26434/chemrxiv-2024-32bcg

Posted

Mar 13, 2024

Himanshu Mishra, Ashish Garg

Heuristic Modeling of Material Properties in Nano/Angstrom-Scale Channels: Integrating Experimental Observations and MD Simulations

10.26434/chemrxiv-2024-57w1p

Posted

Mar 13, 2024

Sophie Staar, Miquel Estévez-Gay, Felix Kaspar, Sílvia Osuna, Anett Schallmey

Engineering of conserved sequence motif 1 residues in halohydrin dehalogenase HheC simultaneously enhances activity, stability and enantioselectivity

10.26434/chemrxiv-2024-cw4cm

Posted

Mar 13, 2024

Peng-Ju Tian, Xiang-Hao Han, Qiao-Yan Qi, Xin Zhao

Identification of Two-Dimensional Covalent Organic Frameworks with mcm Topology and their Application in Photocatalytic Hydrogen Evolution

10.26434/chemrxiv-2024-w167j

Posted

Mar 13, 2024

Yves Gaetan Nana Teukam, Federico Zipoli, Teodoro Laino, Emanuele Criscuolo, Francesca Grisoni, Matteo Manica

Integrating Genetic Algorithms and Language Models for Enhanced Enzyme Design

10.26434/chemrxiv-2024-j7ntq

Posted

Mar 13, 2024

Soochan Lee, Sungmin Lee, Yuna Kwak, Masood Yousaf, Hoi Ri Moon, Sung June Cho, Noejung Park, Wonyoung Choe

A Quest for Parsimonious Topology of Polyhedral Cavities in Metal–Organic Frameworks

10.26434/chemrxiv-2024-j1kqg

Posted

Mar 13, 2024

Ádám B. Szirmai, Bence Hégely, Attila Tajti, Mihály Kállay, Péter G. Szalay

Projected atomic orbitals as optimal virtual space for excited state projection-based embedding calculations

10.26434/chemrxiv-2024-g9047-v2

Posted

Mar 13, 2024

Ji-Jie Wang, Lei Tang, Yuanjiu Xiao, Wen-Biao Wu, Jian-Jun Feng

Lewis Acid Catalysis Enables Switch from [2π+2σ] to Hetero-[4π+2σ] Cycloaddition Reactivity of Bicyclo[1.1.0]butanes for Spiro- and Bridged-Heterocycle Synthesis

10.26434/chemrxiv-2024-r9c2g

Posted

Mar 13, 2024

Primadi Subintoro, Korey Carter

Structural and Vibrational Properties of Lanthanide Lindqvist Polyoxometalate Complexes

10.26434/chemrxiv-2024-16p3r

Posted

Mar 13, 2024

Raju Bej, Corey Alfred Stevens, Chuanxiong Nie, Kai Ludwig, George Degen, Yannic Kerkhoff, Marina Pigaleva, Julia M. Adler, Nicole A. Bustos, Taylor M. Page, Jakob Trimpert, Stephan Block, Benedikt B. Kaufer, Katharina Ribbeck, Rainer Haag

Mucus-Inspired Self-Healing Hydrogels: A Protective Barrier for Cells against Viral Infection

10.26434/chemrxiv-2024-m08kw

Posted

Mar 13, 2024

Nahida Akter, B. Safeenaz Alladin-Mustan, Yuning Liu, Jisu An, Julianne M. Gibbs

Self-Replicating DNA-Based Nanoassemblies

10.26434/chemrxiv-2024-f3r30

Posted

Mar 13, 2024

Transition Energy, Orientation Force and Work Done in Transitional Behavior Atoms: Formulating New Principles in Thermodynamics

Mubarak Ali

10.26434/chemrxiv-2022-m6qhd-v13

Posted

Mar 14, 2024

Neil Grenade, Graeme Howe

Intramolecular Cyclization and a Retro-Ene Reaction Enable the Rapid Fragmentation of a Vitamin B1-derived Breslow Intermediate

10.26434/chemrxiv-2024-lmmd8

Posted

Mar 14, 2024

Yuxuan Chen, Matthew Kanan

Thermal Ca^2+/Mg^2+ Exchange Reactions to Transform Abundant Silicates Into Alkaline Materials for Carbon Dioxide Removal

10.26434/chemrxiv-2023-wvwv9-v2

Posted

Mar 14, 2024

Hoje Chun, Jaclyn Lunger, Jeung Ku Kang, Rafael Gómez-Bombarelli, Byungchan Han

Active learning accelerated exploration of single-atom local environments in multimetallic systems for oxygen electrocatalysis

10.26434/chemrxiv-2024-6skxn

Posted

Mar 14, 2024

Enantioselective Synthesis of Sulfinamidines via Asymmetric Nitrogen Transfer from N-H Oxaziridines to Sulfenamides

Marc Fimm, Fumito Saito

10.26434/chemrxiv-2024-xx8p7

Posted

Mar 14, 2024

Megan Bryden, Ettore Crovini, Thomas Comerford, Armido Studer, Eli Zysman-Colman

Strongly photoreducing organic donor-acceptor thermally activated delayed fluorescence photocatalysts

10.26434/chemrxiv-2024-3hrkj

Posted

Mar 14, 2024

Jarosław Zaklika, Piotr Ordon, Ludwik Komorowski

Hyperhardness and hypersoftness of atoms and their ions

10.26434/chemrxiv-2024-0vttl

Posted

Mar 14, 2024

Wen-Ji He, Wen-Zhuo Qin, Shenghua Yang, Senjie Ma, Nana Kim, Johnathan Schultz, Maximilian Palkowitz, Chi He, Anqi Ma, Michael Schmidt, Milan Gembicky, Steven Wisniewski, Keary Engle

Pd(COD)(DQ): A Stable, Versatile, and Monometallic Palladium(0) Source for Organometallic Synthesis and Catalysis

10.26434/chemrxiv-2024-sj081

Posted

Mar 15, 2024

Chenchen Song, Samira Dowlatshah, Somayeh Gaznawi, Anne Oldeide Hay, Grete Hasvold, Frederik André Hansen

Generic Conditions for Electromembrane Extraction of Acids with Low to Moderate Hydrophilicity in Human Plasma

10.26434/chemrxiv-2024-mftbp

Posted

Mar 15, 2024

Ari F. Fischer, Teseer Bahry, Zhangyue Xie, Kaicheng Qian, Renhong Li, James Kwan, François Jérôme, Sabine Valange, Wen Liu, Prince N. Amaniampong, Tej S. Choksi

Harnessing ultrasound-derived hydroxyl radicals for the selective oxidation of aldehyde functions

10.26434/chemrxiv-2024-01sv9

Posted

Mar 15, 2024

Jay Hanssens, Sam van Dun, Tessa H.G. Lokate, Vincent R.A.M. Reinartz, Leendert J. van den Bos, Romano V.A. Orrù, Jordy M. Saya

C-Terminal Peptide Modification: Merging the Passerini Reaction with Chemo-Enzymatic Synthesis

10.26434/chemrxiv-2024-pt1ln

Posted

Mar 15, 2024

Joana F. Soeiro, Rute A. Pereira, Rui Oliveira-Silva, Filipa L. Sousa, Vítor M. Gaspar, João F. Mano, Ángel Millán, Claudia Innocenti, Manuel Mariani, Alessandro Lascialfari, Nuno J. O. Silva

Simultaneous near infrared photothermal therapy and temperature mapping by magnetic resonance in 3D cell aggregates loaded with Fe3Se4 nanoparticles

10.26434/chemrxiv-2024-7w4xg

Posted

Mar 15, 2024

Clara Faure, Salim Benmaouche, Philippe Belmont, Etienne brachet, Diana Lamaa

N-H Insertion of Anilines on N-Tosylhydrazones Induced by Visible Light Irradiation

10.26434/chemrxiv-2024-gq5r0

Posted

Mar 15, 2024

Sarah Westarp, Caecilie Benckendorff, Jonas Motter, Viola Röhrs, Yogesh Sanghvi, Peter Neubauer, Jens Kurreck, Anke Kurreck, Gavin Miller

Biocatalytic nucleobase diversification of 4’-thionucleosides and de novo RNA synthesis using 5-ethynyl-4’-thiouridine

10.26434/chemrxiv-2024-tsvkq

Posted

Mar 15, 2024

Xinyang Guo, Rowshon Afroz, Shuang Wu, Kimberly Wong, Valerie Carney, Martin Zuidhof, Joey Saharchuk, Hans Osthoff, Ran Zhao

Characterization of Indoor Atmospheric Nitrogenous Chemicals in Poultry Farms

10.26434/chemrxiv-2024-sjl0x

Posted

Mar 15, 2024

Raashiq Ishraaq, Tanmay Sarkar Akash, Siddhartha Das

Combined Machine Learning and Molecular Dynamics Reveal Two States of Hydration of a Single Functional Group of Cationic Polymeric Brushes

10.26434/chemrxiv-2024-bcg2r

Posted

Mar 15, 2024

AMEEN SHAHID, Nabeel Ahmad, Nouman Ahmad, Sher Ahmad

NH3-SCR over Fe/SSZ-13 catalyst prepared by modification of natural chabazite

10.26434/chemrxiv-2024-56121

Posted

Mar 15, 2024

Danillo Valverde, Cher Tian Ser, Gaetano Ricci, Kjell Jorner, Robert Pollice, Alan Aspuru-Guzik, Yoann Olivier

Computational Investigations of the Detailed Mechanism of Reverse Intersystem Crossing in Inverted Singlet-Triplet Gap Molecules

10.26434/chemrxiv-2024-2tvmv

Posted

Mar 15, 2024

Rasmus M. Borup, Nicolai Ree, Jan Jensen

pKalculator: A pKa predictor for C-H bonds

10.26434/chemrxiv-2024-56h5h

Posted

Mar 15, 2024

Takehiro Matsuyama, Takafumi Yatabe, Tomohiro Yabe, Kazuya Yamaguchi

Heterogeneously Catalyzed Thioether Metathesis by a Supported Au–Pd Alloy Nanoparticle Design Based on Pd Ensemble Control

10.26434/chemrxiv-2024-58xhc

Posted

Mar 15, 2024

Ieva Goldberga, Ivan Hung, Vincent Sarou-Kanian, Christel Gervais, Zhehong Gan, Jessica Novák-Špačková, Thomas-Xavier Métro, César Leroy, Dorothée Berthomieu, Arie van der Lee, Christian Bonhomme, Danielle Laurencin

High-resolution 17O solid-state NMR as a unique probe for investigating oxalate binding modes in materials: The case study of calcium oxalate biominerals

10.26434/chemrxiv-2024-rtx53-v2

Posted

Mar 15, 2024

Gareth Howell, Samuel Genheden

Synthetic route design & assessment using vectors derived from similarity and complexity

10.26434/chemrxiv-2024-nbx35-v2

Posted

Mar 15, 2024

Arthur I. Martynov, Aleksandr S. Belov, Vladimir K. Nevolin

Using non-adiabatic excitation transfer for signal transmission between molecular logic gates

10.26434/chemrxiv-2023-x1dj0-v2

Posted

Mar 15, 2024

The pre-quantum atomic theory told by experiments

Massimiliano Sipala

10.26434/chemrxiv-2023-b7hgm-v2

Posted

Mar 15, 2024

Maria Boulougouri, Pierre Vandergheynst, Daniel Probst

Molecular set representation learning

10.26434/chemrxiv-2023-fk7kf-v2

Posted

Mar 15, 2024

Jiapeng Guo, Guihua Luo, Kejie Chai, Weike Su, An Su

Continuous flow synthesis of N,O-dimethyl-N'-nitroisourea monitored by inline FTIR: comparing machine learning and kinetic modeling for optimization

10.26434/chemrxiv-2024-dzrcd

Posted

Mar 15, 2024

Approximate Functionals for Multistate Density Functional Theory

Alexander Humeniuk

10.26434/chemrxiv-2024-xb9jr

Posted

Mar 15, 2024

Qian Zhang, Yulong Wang, Cameron Nickle, Ziyu Zhang, Andrea Leoncini, Dong-Chen Qi, Kai Sotthewes, Alessandro Borrini, Harold J. W. Zandvliet, Enrique del Barco, Damien Thompson, Christian A. Nijhuis

Molecular Switching by Proton-Coupled Electron Transport Drives Giant Negative Differential Resistance

10.26434/chemrxiv-2024-3m9ff

Posted

Mar 15, 2024

Nae Aota, Riku Nakagawa, Leonardo Evaristo de Sousa, Norimitsu Tohnai, Satoshi Minakata, Piotr de Silva, Youhei Takeda

Anion-Responsive Colorimetric and Fluorometric Red-Shift in Triarylborane Derivatives: Dual Role of Phenazaborine as Lewis Acid and Electron Donor

10.26434/chemrxiv-2023-l391z-v2

Posted

Mar 15, 2024

Shreyas Bhat Brahmavar, Mrunmay Mohan Shelar, Revanth Harinarthini, Bandaru Hemanth Sai Krishna, Nahush Harihar Kumta, Ojas Wadhwani, Raviprasad Aduri

Efficient Integration of Molecular Representation and Message-Passing Neural Networks for Predicting Small Molecule Drug-like Properties

10.26434/chemrxiv-2024-jj94j

Posted

Mar 15, 2024

Liangliang Yang, Haiyang Wang, Ming Lang, Jian Wang, Shiyong Peng

B(C6F5)3-Catalyzed Formal (n+3) (n = 5,6) Cycloaddition of Bicyclo[1.1.0]butanes to Medium Bicyclo[n.1.1]alkanes

10.26434/chemrxiv-2024-9sdv6

Posted

Mar 15, 2024

Hao Yuan, Djibril Lima, Clothilde Comby-Zerbino, Charlene Bouanchaud, Fabien Chirot, Dipankar Bain, Sanjun Zhang, Rodolphe Antoine

Assessing the matrix effects on MALDI-MS in the positive and negative ion mode detection for protein-protected metal nanoclusters

10.26434/chemrxiv-2024-l8vjm

Posted

Mar 15, 2024

Amit Daniely, Alon Zamir, Helen R. Eisenberg, Ester Livshits, Elettra Piacentino, Jennifer B. Bergner, Karin Oberg, Tamar Stein

Singlet Oxygen Insertion into Hydrocarbons: The Role of First- and Second-Generation Pathways in Astronomically Relevant Ices

10.26434/chemrxiv-2024-pddc0

Posted

Mar 15, 2024

Daniel Gutiérrez-Martín, Áurea Varela, María Hernando, Almudena Torres-Pardo, Emilio Matesanz, Isabel Gómez-Recio, José María González-Calbet, María Teresa Fernández-Díaz, José Juan Calvino, Miguel Ángel Cauqui, María Pilar Yeste, Marina Parras

Exploring Reversible Redox behavior in the 6H-BaFeO3-d (0 < d < 0.4) System. Impact of Fe3+/Fe4+ Ratio on Catalytic Properties.

10.26434/chemrxiv-2024-rtv95-v2

Posted

Mar 15, 2024

Na Ri Park, Minghao Zhang, Bing Han, Bryant Dang, Weikang Li, Kun Qian, HongNam Nguyen, Shinichi Kumakura, Wendy Zhou, Ying Meng

Understanding Boron Chemistry as the Surface Modification and Electrolyte Additive for Co-free Lithium-Rich Layered Oxide

10.26434/chemrxiv-2024-hjcx6

Posted

Mar 15, 2024

High-efficiency 99Tc separation from contaminated liquid waste using some anion exchange resins

DEBASISH DAS

10.26434/chemrxiv-2024-jg1wl

Posted

Mar 15, 2024

Ethan Curtis, Chey Jones, Todd Martinez

Preparing initial conditions for excited-state dynamics in solvated systems

10.26434/chemrxiv-2024-nfsqp

Posted

Mar 15, 2024

Yan Yang, Ruihan Liu, Weiruo Liu, Lexuan Ji, Mengjie Gao, Yunpu Zhai

Electrocatalytic hydrogen evolution performance of mesoporous Ni/NiO/carbon composites fabricated from carbon dots

10.26434/chemrxiv-2024-vgzp3

Posted

Mar 15, 2024

Marta Gandiglio, Paolo Marocco

Mapping hydrogen initiatives in Italy: An overview of funding and projects

10.26434/chemrxiv-2024-1mssg

Posted

Mar 15, 2024

Fernando Izquierdo-Ruiz, Morgan Cable, Robert Hodyss, Tuan Vu, Hilda Sandström, Alvaro Lobato, Martin Rahm

Polar Opposites Attract on Saturn’s Moon Titan

10.26434/chemrxiv-2024-t8l8v

Posted

Mar 15, 2024

AutoTemplate: Enhancing Chemical Reaction Datasets for Machine Learning Applications in Organic Chemistry

Lung-Yi Chen, Yi-Pei Li

10.26434/chemrxiv-2024-tq22r

Posted

Mar 15, 2024

Yen-Hsiang Lin, Hsin-Hao Liang, Shiang-Tai Lin, Yi-Pei Li

Advancing Vapor Pressure Prediction: A Machine Learning Approach with Directed Message Passing Neural Networks

10.26434/chemrxiv-2024-nmnlk

Posted

Mar 15, 2024

Lorenz Dettmann, Oliver Kuehn, Ashour Ahmed

A Martini-based coarse-grained soil organic matter model derived from atomistic simulations

10.26434/chemrxiv-2024-p5qcr

Posted

Mar 15, 2024

Maristella Alessio, Garrette Pauley Paran, Cansu Utku, Andreas Grueneis, Thomas-C. Jagau

Coupled-Cluster Treatment of Complex Open-Shell Systems: The Case of Single-Molecule Magnets

10.26434/chemrxiv-2024-plwn8

Posted

Mar 15, 2024

Luis Macaya, Duván González, Esteban Vöhringer-Martinez

Non-bonded force field parameters from MBIS partitioning of the molecular electron density improve binding affinity predictions of the T4-lysozyme double mutant

10.26434/chemrxiv-2023-jmgjk-v2

Posted

Mar 18, 2024

Maru Song, Ali Alavi, Giovanni Li Manni

Permutation Symmetry in Spin Adapted Many-Body Wave Functions

10.26434/chemrxiv-2024-m0c8q

Posted

Mar 18, 2024

Karthik Arunagiri, John M. Turssline, Christopher G. Arges

Purifying hydrogen from dilute hydrogen-natural gas mixtures using HT-PEM electrochemical hydrogen pumps

10.26434/chemrxiv-2024-nl4l3

Posted

Mar 18, 2024

Gabriel Phun, Hannah Slocumb, Shaozhen Nie, Kirsten Ruud, Cheyenne Antonio, Filipp Furche, Vy Dong, Xiao-Hui Yang

Hydroselenation of Simple Olefins: Elucidating the β-Selenium Radical Effect

10.26434/chemrxiv-2024-kzvfq

Posted

Mar 18, 2024

Lau Halgreen, Aaron Torres-Huerta, Karolis Norvaisa, Gaêl De Leener, Nikolay Tumanov, Johan Wouters, Kristin Bartik, Hennie Valkenier

A semi-flexible tetrahydrazone macrocycle for binding of pyrophosphate and smaller anions

10.26434/chemrxiv-2024-cbrck-v2

Posted

Mar 18, 2024

Chirality Sensing in Coordination-driven Supramolecular Assemblies

ABHIK PAUL, Subhadip Roy

10.26434/chemrxiv-2024-5c76p

Posted

Mar 18, 2024

Dan Chen, Linqi Cheng, Weiben Chen, Heng-Guo Wang, Fengchao Cui, Long Chen

Tricycloquinazoline Based 2D Conjugated Metal-Organic Framework for Robust Sodium-Ion Batteries with Ion Co-Storage of Both Cations and Anions

10.26434/chemrxiv-2024-mk43z

Posted

Mar 18, 2024

Takuya Ogaki, Yasunori Matsui, Haruki Okamoto, Naoyuki Nishida, Hiroyasu Sato, Toshio Asada, Hiroyoshi Naito, Hiroshi Ikeda

Machine Learning, Divergent Syntheses, and X-ray Analyses of Dithienobenzothiazole-based Semiconductors Controlled by S•••N and S•••S Interactions

10.26434/chemrxiv-2023-s48lb-v2

Posted

Mar 18, 2024

Jose Carceller, Bhumika Jayee, Claire Page, Daniel Oblinsky, Nithin Chintala, Gustavo Mondragón-Solórzano, Jingzhe Cao, Zayed Alassad, Zheyu Zhang, Nathaniel White, Gregory Scholes, Sijia Dong, Todd Hyster

Engineering a Photoenzyme to Use Red Light

10.26434/chemrxiv-2024-cjs5j

Posted

Mar 18, 2024

Jorge Pulido, Luis Macaya, Esteban Vöhringer-Martinez

Non-bonded force field parameters from MBIS partitioning of the molecular electron density improve thermophysical properties prediction of organic liquids

10.26434/chemrxiv-2024-tqglj

Posted

Mar 18, 2024

Tomoya Maruyama, Jing Gong, Masahiro Takinoue

Temporally controlled multistep division of DNA droplets for dynamic artificial cells

10.26434/chemrxiv-2024-z67br

Posted

Mar 18, 2024

Chrysovalantou V. Leva, Saumey Jain, Kevin Kistermann, Kasumi Sakurai, Göran Stemme, Anna Herland, Joachim Mayer, Frank Niklaus, Shyamprasad N. Raja

Localized nanopore fabrication in silicon nitride membranes by femtosecond laser exposure and subsequent controlled breakdown.

10.26434/chemrxiv-2024-kcqq1

Posted

Mar 18, 2024

Margaret G. O'Connell, Neha Rajendran, Menachem Elimelech, Jack Gilron, Jennifer B. Dunn

Water, Energy, and Cost: A Nexus Approach to Zero/Minimal Liquid Discharge Desalination Technologies

10.26434/chemrxiv-2024-psc4d

Posted

Mar 18, 2024

Tianle Yue, Lei Tao, Vikas Varshney, Ying Li

Benchmarking Study of Deep Generative Models for Inverse Polymer Design

10.26434/chemrxiv-2024-gzq4r

Posted

Mar 18, 2024

Wenhuan Huang, Xiaolong Zhang, Hao Su, Baicheng Zhang, Airong Feng, Jun Jiang, Biao Chen, Guoqing Zhang

Trapping Highly Reactive Photo-Induced Charge-Transfer Complex Between Amine and Imide by Light

10.26434/chemrxiv-2024-c1gph

Posted

Mar 18, 2024

Chen-Chen Er, Yee Wen Teh, Xin Ying Kong, Soungmin Bae, Yu Kumagai, Siang-Piao Chai, Yee Sin Ang

The Big Problem in Surface Catalysis Modelling

10.26434/chemrxiv-2024-9mbrm

Posted

Mar 18, 2024

Haiyi Huang, Jiawei Peng, Feng Long Gu, Zhenggang Lan, Chao Xu

The Development of the QM/MM Interface and Its Application for the on-the-fly QM/MM Nonadiabatic Dynamics in JADE Package: Theory, Implementation and Applications

10.26434/chemrxiv-2024-fdngr

Posted

Mar 18, 2024

Guanming Chen, Margherita Buraschi, Rashid Al-Heidous, Satyanarayana Bonakala, Fedwa El-Mellouhi, Clotilde S. Cucinotta

Efficient and Selective Electrochemical CO2 to Formic Acid Conversion: A First-Principles Study of Single-Atom and Dual-Atom Catalysts on Tin Disulfide Monolayers

10.26434/chemrxiv-2024-bk36r

Posted

Mar 18, 2024

Mengjie Gao, Zhaodi Wang, Weiruo Liu, Yunpu Zhai

F-doped carbon/Co3O4 composite catalyst for alkaline oxygen evolution

10.26434/chemrxiv-2024-38cvf

Posted

Mar 18, 2024

Matthew J. W. Ogley, Ashok S. Menon, Gaurav Pandey, Galo J. Páez Fajardo, Beth J. Johnston, Innes McClelland, Veronika Majherova, Steven Huband, Debashis Tripathy, Israel Temprano, Stefano Agrestini, Veronica Celorrio, Gabriel E. Pérez, Samuel G. Booth, Clare P. Grey, Serena A. Cussen, Louis F. J. Piper

Metal–Ligand Redox in Layered Oxide Cathodes for Li-ion Batteries

10.26434/chemrxiv-2024-w906n

Posted

Mar 18, 2024

Jon-Marc McGregor, Jay Bender, Amanda Petersen, Louise Canada, Jan Rossmeisl, Joan Brennecke, Joaquin Resasco

The role of organic cations in the electrochemical reduction of CO2 in aprotic solvents

10.26434/chemrxiv-2024-wl1bg

Posted

Mar 18, 2024

Debdas Dhabal, Rajat Kumar, Valeria Molinero

Liquid-Liquid Transition and Ice Crystallization in a Machine-Learned Coarse grained Water Model

10.26434/chemrxiv-2023-x8vxb-v2

Posted

Mar 18, 2024

Pretreatment Methods for Accelerated PFAS Degradation in Wastewater

Dandan Rao, Jinyong Liu

10.26434/chemrxiv-2024-pqr4n

Posted

Mar 18, 2024

Huynh Phuoc Toan, Duc-Viet Nguyen, Phan Pham Duc Minh, Nguyen Hoai Anh, Ly Pho Phuong, Minh-Thuan Pham, Seung Hyun Hur, Thuy Thi Dieu Ung, Do Danh Bich, Hoai Thanh Vuong

Simultaneously Utilizing Excited Holes and Electrons for Piezoelectric-Enhanced Photoproduction of H2O2 from S-Scheme 2D S-doped VOx/g-C3N4 Nanostructures

10.26434/chemrxiv-2024-n0dd9

Posted

Mar 18, 2024

Mohamed M. Elnagar, Ludwig A. Kibler, Timo Jacob

Effect of Alkali Metal Cations and Trace Metal Impurities on Cathodic Corrosion of Gold Electrode Surfaces

10.26434/chemrxiv-2024-xlvhq

Posted

Mar 18, 2024

Geraldyne Castro, Margarita Romero-Ávila, Norberto Farfán, Rafael Arcos-Ramos, Mauricio Maldonado-Domínguez

Heterocycles as Supramolecular Handles for Crystal Engineering: A Case Study with 7-(diethylamino)coumarin Derivatives

10.26434/chemrxiv-2024-8qd23

Posted

Mar 18, 2024

Photochemical PFAS Degradation in Ion Exchange Resin Regeneration Brine: Effects of Water Matrix Components and Technical Solutions

Dandan Rao, Jinyong Liu

10.26434/chemrxiv-2024-h4bsz

Posted

Mar 18, 2024

Dror Eliaz, Israel Kellersztein, Marco Elvino Miali, Doron Benyamin, Ori Brookstein, Chiara Daraio, Hanoch Daniel Wagner, Uri Raviv, Ulyana Shimanovich

Fine structural analysis of non-thermal degummed fibroin fibers reveals its superior mechanical capabilities

10.26434/chemrxiv-2024-pkskv

Posted

Mar 18, 2024

Satoshi Endo, Sadao Matsuzawa

Hydrophobic Sorption Properties of an Extended Series of Anionic Per- and Polyfluoroalkyl Substances Characterized by C18 Chromatographic Retention Measurement

10.26434/chemrxiv-2024-pw3vc

Posted

Mar 18, 2024

Pushpinder Kaur, Pralay Das, Bikram Singh

Synthesis of γ-butyrolactone hybrid imidazo[2,1-b][1,3]-thiazoles from limonene

10.26434/chemrxiv-2024-fd3s1

Posted

Mar 18, 2024

Analysis of thermodynamics of reactions U+ + CO2, UO+ + O2, and UO+ + CO

Adel Iakubov

10.26434/chemrxiv-2024-sg80r

Posted

Mar 19, 2024

Masafumi Koga, Do Hyung Kang, Zachary N. Heim, Philipp Meyer, Blake A. Erickson, Neal Haldar, Negar Baradaran, Martina Havenith, Daniel M. Neumark

Extreme Ultraviolet Time-Resolved Photoelectron Spectroscopy of Adenine, Adenosine and Adenosine Monophosphate in a Liquid Flat Jet

10.26434/chemrxiv-2024-ghvxn-v2

Posted

Mar 19, 2024

Jan Riebe, Benedikt Bädorf, Sarah Löffelsender, Matias Ezequiel Gutierrez Suburu, María Belén Rivas Aiello, Cristian Alejandro Strassert, Stefan Grimme, Jochen Niemeyer

Porphyrin-decorated bistable rotaxanes: Molecular folding governs switchable singlet oxygen photoproduction

10.26434/chemrxiv-2024-cgxp1

Posted

Mar 19, 2024

Linlin Jia, Éric Brémond, Larissa Zaida, Benoit Gaüzere, Vincent Tognetti, Laurent Joubert

Predicting Redox Potentials by Graph-Based Machine Learning Methods

10.26434/chemrxiv-2023-gmpmg-v2

Posted

Mar 19, 2024

Dhiman Ray, Sudip Das, Umberto Raucci

A Kinetic View of Enzyme Catalysis from Enhanced Sampling QM/MM Simulations

10.26434/chemrxiv-2024-np1kh-v2

Posted

Mar 19, 2024

Yue Zhang, Tianshuai Zhu, Xian Wei, Yuqian Lin, Ruofan Lin, Zhijie Zhang, Weiwei Fang, Jing-Jing Zhang, Yue Zhang, Meng-Yang Hu, Zhen Chen

Organo-Photoredox Catalyzed gem-Difluoroallylation of Ketones via C(sp3)-C Bond and C(sp3)-F bond Cleavage

10.26434/chemrxiv-2024-2l83x

Posted

Mar 19, 2024

Anthony Maho, Dong Kuk Kim, Jessica Wade, Luc Henrard, Yoann Olivier, Stoichko Dimitrov, Rudi Cloots, Sandrine Heutz

Towards photoelectrochromic modulation of NIR absorption in plasmonic ITO using pentacene films

10.26434/chemrxiv-2024-zsv82-v2

Posted

Mar 19, 2024

Karolína Křížová, Rimeh Ismail, Tung Anh Nguyen, Anna Geleverya, Valentino Guerra, Petr Kovaricek

Photosulfoxidation catalysis as the driving principle for the deazaoxaflavin photoredox catalyst formation

10.26434/chemrxiv-2024-0h9t2-v2

Posted

Mar 19, 2024

Christine L. Plavchak, Allison Z. Werner, Elizabeth Betz, Davinia Salvachua, Gregg Beckham, S. Kim Ratanathanawongs Wiliams

Determination of particle number concentration for biological particles using AF4-MALS: Dependencies on light scattering model and refractive index

10.26434/chemrxiv-2024-rc3dw

Posted

Mar 19, 2024

Sara Tkaczyk, Johannes Karwounopoulos, Andreas Schöller, H. Lee Woodcock, Thierry Langer, Stefan Boresch, Marcus Wieder

Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential

10.26434/chemrxiv-2023-qq206-v3

Posted

Mar 19, 2024

Fanfan Meng, Ang Hu, Hao Wu, Kyoung-Soon Jang, Bo Liu, Tianheng Gao, Qinglong Wu, Jianjun Wang

Organic carbon sink dynamics and carbon sink-source balance in global lakes during the Anthropocene

10.26434/chemrxiv-2024-4px5b-v2

Posted

Mar 19, 2024

Yadu Ram Panthi, Muhammed Arshad Thottappali, Petra Horáková, Lubomír Kubáč, Jiří Pfleger, Miroslav Menšík, Tuhin Khan

Photophysics of Benzoxazole and Dicyano Functionalised Diketopyrrolopyrrole Derivatives: Insights into Ultrafast Processes and the Triplet State

10.26434/chemrxiv-2024-0j1xm-v2

Posted

Mar 19, 2024

Michael R. Coates, Ambar Banerjee, Raphael M. Jay, Philippe Wernet, Michael Odelius

Theoretical Investigation of Transient Species following Photodissociation of Ironpentacarbonyl in Ethanol Solution

10.26434/chemrxiv-2024-zxzfw

Posted

Mar 19, 2024

Rolf David, Iñaki Tuñón, Damien Laage

The competing reaction mechanisms of peptide bond formation in water revealed by deep potential molecular dynamics and path sampling

10.26434/chemrxiv-2024-tfk5v

Posted

Mar 19, 2024

Matthias Schmitz, Maria-Sophie Bertrams, Arne C. Sell, Felix Glaser, Christoph Kerzig

Efficient Energy and Electron Transfer Photocatalysis with a Coulombic Dyad

10.26434/chemrxiv-2024-vdsh1

Posted

Mar 19, 2024

Rui Wang, Ziqi Zhang, Haiping Zhou, Mingrui Yu, Liao Li, Yan Wang, Sheng Wan, Haiyan Lu, Wei Xing, Valentin Valtchev, Shilun Qiu, Qianrong Fang

Structural Modulation of Covalent Organic Frameworks for Efficient Hydrogen Peroxide Electrocatalysis

10.26434/chemrxiv-2024-xmm7b

Posted

Mar 19, 2024

Shannon Thoonen, Samuel Walker, Samuel Brandon, Kellie Tuck, David Turner

Single-step synthesis of a heterometallic [Cu2PdL4]2+ lantern-type coordination cage

10.26434/chemrxiv-2024-lfgkf

Posted

Mar 19, 2024

Maximilian Fleck, Wassja A. Kopp, Narasimhan Viswanathan, Niels Hansen, Joachim Gross, Kai Leonhard

Efficient Generation of Torsional Energy Profiles by Multifidelity Gaussian Processes for Hindered-Rotor Corrections

10.26434/chemrxiv-2024-95mdm

Posted

Mar 19, 2024

Frederik Gnannt, Aaron Gerwien, Henry Dube

Directional Bias in Molecular Photogearing Evidenced by LED-coupled Chiral Cryo-HPLC

10.26434/chemrxiv-2024-cq5rj

Posted

Mar 19, 2024

Xinhua Zhu, Marta Cazorla Soult, Benny Wouters, Mesfin Haile Mamme

Study of Solid-state Diffusion Impedance in Li-ion Batteries using Parallel-diffusion Warburg Model

10.26434/chemrxiv-2024-ptc70

Posted

Mar 19, 2024

David Bradley, Ruoming Tian, Mohan Bhadbhade, Lauren Macreadie, Chowdhury Sarowar, Martin Peeks

Supramolecular chemistry of an antiaromatic tetrapyrrole: zinc(II) norcorrole

10.26434/chemrxiv-2024-40nv9

Posted

Mar 19, 2024

Jabir Khan, Aparna Tyagi, chinmoy Kumar hazra

Silylium Ion-Catalyzed α-Arylation of Carboxylic Acids, Amides, and Esters: Efficient Synthesis of Anesthetic and Anti-inflammatory Drugs

10.26434/chemrxiv-2024-wmmr7

Posted

Mar 19, 2024

Tanumoy Mandal, Malekul Islam, Sanat Kumar Mahapatra, Sanju Das, Aznur Azim, Lisa Roy, Suman De Sarkar

Organophotoredox Catalyzed C‒O Bond Cleavage: A Chemoselective Deprotection Strategy for Phenolic Ethers and Esters Driven by the Oxophilicity of Silicon

10.26434/chemrxiv-2024-czccz

Posted

Mar 19, 2024

Toshihiro Akashige, Ramraj Vemuri, Cesar Urbina Blanco, Miguel Modestino

Understanding Electrochemically Induced Olefin Complexation: Towards Electrochemical Olefin-Paraffin Separations

10.26434/chemrxiv-2024-3ts6f

Posted

Mar 19, 2024

Katharina Hohenwallner, Leonida M. Lamp, Liuyu Peng, Madison Nuske, Jürgen Hartler, Gavin E. Reid, Evelyn Rampler

FAIMS Shotgun Lipidomics for Enhanced HILIC-like Separation and Automated Annotation of Gangliosides

10.26434/chemrxiv-2024-qht6q

Posted

Mar 19, 2024

Maximilian Wohlgemuth, Sarah Schmidt, Maike Mayer, Wilm Pickhardt, Sven Graetz, Lars Borchardt

Solid-State Oxidation of Alcohols in Gold-Coated Milling Vessels via Direct Mechanocatalysis

10.26434/chemrxiv-2024-bcf3x

Posted

Mar 19, 2024

Partha Sarathi Karmakar, Ian Tonks

Ti-Catalyzed 1,2-Diamination of Alkynes using 1,1-Disubstituted Hydrazines

10.26434/chemrxiv-2024-sqjtp

Posted

Mar 19, 2024

Pournima Narayanan, Manchen Hu, Arynn O. Gallegos, Linda Pucurimay, Qi Zhou, Emma Belliveau, Ghada H. Ahmed, Sebastian Fernández, William Michaels, Natalia Murrietta, Vongaishe E. Mutatu, Demeng Feng, Rabeeya Hamid, Kyra Muk Kam Yap, Tracy H. Schloemer, Thomas F. Jaramillo, Mikhail A. Kats, Daniel N. Congreve

Overcoming the Absorption Bottleneck for Solid-State Infrared-to-Visible Upconversion

10.26434/chemrxiv-2024-h0k05

Posted

Mar 19, 2024

Blanca Ivonne Vergara-Arenas, Rachel L. Nicholls, Guillermo E. Negrón-Silva, Leticia Lomas-Romero, Jose Antonio Morales-Serna, Bao N. Nguyen

The effects of mixed metal oxide catalysts on the synthesis of cyclic carbonates from epoxides under atmospheric CO2 pressure.

10.26434/chemrxiv-2024-86w74

Posted

Mar 19, 2024

Sree Harsha Bhimineni, Shu-Ting Ko, Yantao Xia, Jian Luo, Philippe Sautet

First Principles Study of Aluminum Doped Polycrystalline Silicon as a Potential Anode Candidate in Li-ion Batteries

10.26434/chemrxiv-2024-qpdp3

Posted

Mar 19, 2024

Shyam Sathyamoorthi, Steven Kelley

A Study of Alkene Disulfonoxylation

10.26434/chemrxiv-2024-11g44

Posted

Mar 19, 2024

Robert Weatherup, Lijin An, Jack Swallow, Peixi Cong, Ruomu Zhang, Andrey Poletayev, Erik Björklund, Pravin Didwal, Michael Fraser, Leanne Jones, Conor Phelan, Namrata Ramesh, Grant Harris, Christoph Sahle, Pilar Ferrer, David Grinter, Peter Bencok, Shusaku Hayama, M. Saiful Islam, Robert House, Peter Nellist, Robert Green, Rebecca Nicholls

Distinguishing Bulk Redox from Near-Surface Degradation in Lithium Nickel Oxide Cathodes

10.26434/chemrxiv-2024-79nbz

Posted

Mar 20, 2024

Ethan Pazur, Anna Kalatanova, Nikhil Tasker, Katri Vainionpää, Henri Leinonen, Peter Wipf

Synthesis of Iso-Dimethyltryptamines and Biological Analysis in a Model of Light-Induced Retinal Degeneration

10.26434/chemrxiv-2024-nkzks-v2

Posted

Mar 20, 2024

Harrison M. Bergman, Angela Fan, Christopher G. Jones, August J. Rothenberger, Kunal K. Jha, Rex C. Handford, Hosea M. Nelson, Yi Liu, T. Don Tilley

A New Topological Class of Interlocked and Interwoven Nanocarbons via Dynamic C-C Bond Formation

10.26434/chemrxiv-2024-bvxjg-v2

Posted

Mar 20, 2024

Kazuki Inoue, Masanari Okuno

Coherent anti-Stokes hyper-Raman Spectroscopy

10.26434/chemrxiv-2024-6t79h

Posted

Mar 20, 2024

Yunsie Chung, William H. Green

New functional form to describe the temperature dependence of liquid phase reaction rates

10.26434/chemrxiv-2024-k0ml1

Posted

Mar 20, 2024

Quentin Jaussaud, Ikechukwu Martin Ogbu, Govind Goroba Pawar, Étienne Grau, Frederic Robert, Thomas Vidil, Yannick Landais, Henri Cramail

Synthesis of Polyurethanes Through the Oxidative Decarboxylation of Oxamic Acids: a New Gateway Toward Self-blown Foams

10.26434/chemrxiv-2024-nplsk

Posted

Mar 20, 2024

Kevin Schiefelbein, Jakob Lang, Matthias Schuster, Claire Grigglestone, Robin Striga, Laurent Bigler, Meredith C. Schuman, Oliver Zerbe, Yanyan Li, Nina Hartrampf

Merging Flow Synthesis and Enzymatic Maturation to Expand the Chemical Space of Lasso Peptides

10.26434/chemrxiv-2024-rzhhp

Posted

Mar 20, 2024

Atsushi Tokuhisa, Kimihiro Yamazaki, Yuichiro Wada, Mutsuyo Wada, Takashi Katoh, Akira Nakagawa, Yoshinobu Akinaga, Yoko Sasakura, Yasushi Okuno

PaStEL: Generator of Pathways with Structural Change on Pseudo Free-Energy Landscape from CryoEM Images

10.26434/chemrxiv-2024-8t70s

Posted

Mar 20, 2024

Marcos Bento, Nuno Bandeira, Haralampos Miras, Artur Moro, João Carlos Lima, Sara Realista, Michael Gleeson, Edwin Devid, Paula Brandão, João Rocha, Paulo Martinho

Solar light CO2 photoreduction enhancement by mononuclear rhenium(I) complexes: Characterization and mechanistic insights

10.26434/chemrxiv-2024-mfkpv

Posted

Mar 20, 2024

Yunzhi Li, Julien G.Mahy, Stéphanie D. Lambert

Finishing treatment processes for micropollutant degradation at the outlet of WWTP: Bibliometric analysis and QSPR/QSAR modeling

10.26434/chemrxiv-2024-qv9fr

Posted

Mar 20, 2024

Vipin Kamboj, Chinmoy Ranjan

Cu infiltrated Ni-YSZ cathode in CO2 (+H2) stream: Reverse Water Gas Shift vs. CO2 electrolysis

10.26434/chemrxiv-2024-5ffk1

Posted

Mar 20, 2024

Xiang Guan, Yang Zhang, Ian Kinloch, Mark Bissett

“Nano-Skeleton” Si-SiOx@C Anodes towards Highly Stable Lithium-ion Batteries

10.26434/chemrxiv-2024-gcck4

Posted

Mar 20, 2024

Hydrodynamic Dual Space Yields a Prediction of the Muon Magnetic Moment Anomaly with Better Accuracy than the Standard Model

Adam Hawkins

10.26434/chemrxiv-2024-zqnx4

Posted

Mar 20, 2024

Xia Liu, Berke Erbas, Ana Conde-Rubio, Norma Rivano, Zhenyu Wang, Jin Jang, Siiri Bienz, Naresh Kumar, Thibault Sohier, Marcos Penedo, Mitali Banerjee, Georg Fantner, Renato Zenobi, Nicola Marzari, Andras Kis, Giovanni Boero, Juergen Brugger

Deterministic grayscale nanotopography to engineer mobilities in strained MoS2 FETs

10.26434/chemrxiv-2024-5p0r4

Posted

Mar 20, 2024

Cesar Reyes, Hye Joon Lee, Connie Karanovic, Elias Picazo

Development and characterization of amino donor-acceptor Stenhouse adducts

10.26434/chemrxiv-2024-ln2kk

Posted

Mar 20, 2024

Sanjam Chandna, Tatyana L. Povolotsky, Chuanxiong Nie, Stefanie Wedepohl, Elisa Quaas, Kai Ludwig, Yulia Boyakova, Sumati Bhatia, Klas Meyer, Jana Falkenhagen, Rainer Haag, Stephan Block

Lignin-based Mucin-mimicking Antiviral Hydrogels with Enzyme Stability and Tunable Porosity

10.26434/chemrxiv-2024-4btcl

Posted

Mar 20, 2024

Chelsea R. Wilson, Austia O. Puckett, Allen G. Oliver, Fraser Hof

Extended sulfo-pillar[6]arenes – a new host family and its application in the binding of direct oral anticoagulants

10.26434/chemrxiv-2024-q70p1

Posted

Mar 20, 2024

Aurore E. F. Denjean, Jordan Rio, Ilaria Ciofini, Marie-Eve L. Perrin, Pierre-Adrien Payard

Computed vs Experimental Energy Barriers in Solution: Influence of the type of the density functional approximation.

10.26434/chemrxiv-2024-d0832

Posted

Mar 20, 2024

Zhu Cheng, Wenxuan Zhao, Qidi Wang, Chenglong Zhao, Anastasia Lavrinenko, Alexandros Vasileiadis, Victor Landgraf, Lars Bannenberg, Swapna Ganapathy, Marnix Wagemaker

Beneficial redox activity of halide solid electrolytes empowering high-performance anodes in all-solid-state batteries

10.26434/chemrxiv-2024-x2rld

Posted

Mar 20, 2024

Dhilshada. V. N, Mausumi Chattopadhyaya

B&F Codoping in g-C3N4/CoN4 Transforms Type I to Z-scheme Photocatalyst for Water Splitting Reaction: A DFT+U Study

10.26434/chemrxiv-2024-4s59k

Posted

Mar 20, 2024

Prantar Dutta, Kishore Gajula, Rakesh Gupta, Beena Rai

Computational Screening of Umami Tastants Using Deep Learning

10.26434/chemrxiv-2024-spz16

Posted

Mar 20, 2024

Dongling Jin, Anqi Chen, Bo-Lin Lin

What Metals Should Be Used to Mediate Electrosynthesis of Ammonia From Nitrogen and Hydrogen?

10.26434/chemrxiv-2024-80b4l-v2

Posted

Mar 21, 2024

Haley C. Bauser, Pamela A. Smith, Stephan D. Parent, Larry R. Chan, Ami S. Bhavsar, Kenneth H. Condon, Andrew McCalip, Jordan M. Croom, Dale K. Purcell, Susan J. Bogdanowich-Knipp, Daniel T. Smith, Brett A. Cowans, Ruba Alajlouni, Stephen R. Byrn, Adrian Radocea

Return of the Ritonavir: A Study on the Stability of Pharmaceuticals Processed in Orbit and Returned to Earth

10.26434/chemrxiv-2024-vb20g-v3

Posted

Mar 21, 2024

Unveiling the Multifaceted Nature of 4-(4-MethylphenylThio)benzophenone: A Combined DFT, NBO, and Spectroscopic Investigation of its Electronic Structure and Excited States

MANJEET BHATIA

10.26434/chemrxiv-2024-tm9x7-v2

Posted

Mar 21, 2024

Jia-Yi Su, Jian Zhang, Zhi-Yun Xin, Hanliang Zheng, Hao Li, Wei-Ping Deng

Access to Spiro-bicyclo[2.1.1]hexanes via BF3∙Et2O-Catalyzed Formal [2π + 2σ] Cycloaddition of Bicyclo[1.1.0]butanes with Benzofuran-derived Oxa(aza)dienes

10.26434/chemrxiv-2024-t9dqq

Posted

Mar 21, 2024

Mousumi Behera, Pankaj D. Dharpure, Ajit Kumar Sahu, Dr. Ramakrishna G. Bhat

Visible Light Induced Organophotoredox Catalyzed β-Hydroxytrifluoromethylation of Unactivated Alkenes

10.26434/chemrxiv-2024-sh4gw

Posted

Mar 21, 2024

Pablo Ángel Prieto-Díaz, Ange A. Maurice, Marcos Vera

Measuring density and viscosity of vanadium electrolytes: An exhaustive database with multivariate polynomial fits

10.26434/chemrxiv-2024-dnmq7

Posted

Mar 21, 2024

Environmental Sustainability Perception in Industry: A Prospective Eco-Innovation Strategy Implementation in an Electrical Motor Manufacturing Plant

Hayder Issa

10.26434/chemrxiv-2024-q4cpv-v2

Posted

Mar 21, 2024

Riccardo Alessandri, Cheng-Han Li, Sheila Keating, Khirabdhi T. Mohanty, Aaron Peng, Jodie L. Lutkenhaus, Stuart J. Rowan, Daniel P. Tabor, Juan J. de Pablo

Structural, Ionic, and Electronic Properties of Solid-State Phthalimide-Containing Polymers for All-Organic Batteries

10.26434/chemrxiv-2024-qkjr8

Posted

Mar 21, 2024

Kyung-Ryul Oh, Amber Walton, Jason Chalmers, Justin Hopkins, Jesse Canavan, Tzia Ming Onn, Susannah Scott, C. Daniel Frisbie, Paul Dauenhauer

Alumina-Titania Nanolaminate Condensers for Hot Programmable Catalysis

10.26434/chemrxiv-2024-bzr4j

Posted

Mar 21, 2024

Anastasia Sholokhova, Dmitriy Matyushin, Mikhail Shashkov

Quantitative structure-retention relationships for pyridinium-based ionic liquids used as gas chromatographic stationary phases: convenient software and assessment of reliability of the results

10.26434/chemrxiv-2024-16sxs

Posted

Mar 21, 2024

Lance Kavalsky, Venkatasubramanian Viswanathan

Electrowinning for room-temperature ironmaking: Mapping the electrochemical aqueous iron interface

10.26434/chemrxiv-2024-76633

Posted

Mar 21, 2024

Mehrzad Alizadeh, Jeff Gostick, Takahiro Suzuki, Shohji Tsushima

Topological optimization for tailored designs of advection-diffusion-reaction porous reactors based on pore scale modeling and simulation

10.26434/chemrxiv-2024-p63jh

Posted

Mar 21, 2024

Yaoguang Zhai, Richa Rashmi, Etienne Palos, Francesco Paesani

Many-body interactions and deep neural network potentials for water

10.26434/chemrxiv-2024-sm0gd

Posted

Mar 21, 2024

Hikaru Fujita, Takanari Arai, Naoto Kuchiki, Munetaka Kunishima

Bicyclic-ammonium-incorporated ylidic nitrogen groups for strong π-electron donation in push–pull benzene π-conjugated systems

10.26434/chemrxiv-2024-2h1nc

Posted

Mar 21, 2024

Yuxuan Ge, Zixin Wang, Yujia Lu, Fan Rong, Bin Hao, Zhao Li, Junsheng Chen, Yin Wang

Synergistic metabolism intervention and immune activation for antitumor therapy by biomineralized lactate oxidase

10.26434/chemrxiv-2024-kgf9g

Posted

Mar 21, 2024

Brigitta Duzs, Oliver Skarsetz, Giorgio Fusi, Claudius Lupfer, Andreas Walther

Mechano-Adaptive Meta-Gels Through Synergistic Chemical and Physical Information-Processing

10.26434/chemrxiv-2024-0g9h1

Posted

Mar 21, 2024

Microcanonical Statistical Mechanics of a Nonideal Fluid: A Pedagogical Approach to Obtain the Combined First and Second Law of Thermodynamics

Ananth Govind Rajan

10.26434/chemrxiv-2021-3kmnc-v2

Posted

Mar 21, 2024

Zhimeng Liu, Yuqiao Su, Yujie Guo, Jing Lin, Shulin Wang, Zeyang Song, Zuoshuai Xi, Hongyi Gao, Lei Shi, Ge Wang

Post-Pretraining Large Language Model Enabled Reverse Design of MOFs for Hydrogen Storage

10.26434/chemrxiv-2024-xz77q

Posted

Mar 21, 2024

Raphael Fortulan, Takao Mori, Adam Brown, Illia Serhiienko, Sima Aminorroya Yamini

Thermoelectric Performance of n-type Bi2S3-alloyed Bi2Te2.7Se0.3

10.26434/chemrxiv-2024-977k6

Posted

Mar 21, 2024

May-Yin (Ashlyn) Low, David Danaci, Hassan Azzan, Amanda Lim Jiayi, Gordon Wu Shun Yong, Ioanna Itskou, Camille Petit

Physicochemical properties, equilibrium adsorption performance, manufacturability, and stability of TIFSIX-3-Ni for direct air capture

10.26434/chemrxiv-2024-r5qsk

Posted

Mar 21, 2024

Elzbieta Jarosinska, Julia Wojnowska, Martyna Durka, Marta Podrażka, Emilia Witkowska Nery

Low-cost, syringe based ion-selective electrodes for the evaluation of potassium in food products and pharmaceuticals

10.26434/chemrxiv-2024-sc4fj

Posted

Mar 21, 2024

Neha, Manya Aggarwal, Aashutosh Soni, Tarak Karmakar

Polymorph-Specific Solubility Prediction using Constant Chemical Potential Molecular Dynamics

10.26434/chemrxiv-2024-25hj6

Posted

Mar 21, 2024

Lorenz Wiese, Sophie M. Kolbe, Manuela Weber, Martin Ludlow, Mathias Christmann

Synthesis and Biological Evaluation of Cleistocaltone A, an Inhibitor of Respiratory Syncytial Virus (RSV)

10.26434/chemrxiv-2024-v4wg2

Posted

Mar 22, 2024

Inmaculada Gimenez-Garcia, Antoni Forner-Cuenca

Elucidating the Influence of Electrolyte Additives on Iron Electroplating Performance

10.26434/chemrxiv-2023-c75tb-v2

Posted

Mar 22, 2024

Maria Osipenko, Andrei Paspelau, Aliaksandr Kasach, Jacek Ryl, Konrad Skowron, Janusz Adamiec, Irina Kurilo, Dzmitry Kharytonau

Corrosion Inhibition of AZ31-xLi (x = 4, 8, 12) Magnesium Alloys in Sodium Chloride Solutions by Aqueous Molybdate

10.26434/chemrxiv-2024-k1lr3

Posted

Mar 22, 2024

Patrick Hartwich, Swathi Naidu Vakamulla Raghu, Boris Mogwitz, Gabriel Onyenso, Marcus Rohnke, Manuela S. Killian

FIB’n’SIMS – Advanced Depth Analysis on Hybrid Organic-Inorganic Nanomaterials

10.26434/chemrxiv-2024-1lkp1

Posted

Mar 22, 2024

Ciarán Buckley, Silvia Millán-Martín, Sara Carillo, Florian Füssl, Ciara MacHale, Jonathan Bones

Implementation of a LC-MS based multi-attribute method (MAM) and intact multi-attribute method (iMAM) workflow for the characterisation of a GLP-Fc fusion protein.

10.26434/chemrxiv-2024-0fpw3

Posted

Mar 22, 2024

Maha Yusuf, Anders Kaestner, Markus Wied, Jacob M. LaManna, Nghia T. Vo, Alison R. Dunlop, Andrew N. Jansen, Bryant J. Polzin, Stephen E. Trask, Markus Strobl, Vanessa Wood, Michael F. Toney, Johanna Nelson Weker

Visualizing 3D Morphologies and Spatial Heterogeneities of Li after Fast-Charging via In-situ Neutron Tomography

10.26434/chemrxiv-2024-w1rmf

Posted

Mar 22, 2024

Fanfan Du, Simseok Yuk, Yuan Qian, Michael Vincent, Sharan Bobbala, Tirzah Abbott, Hyeohn Kim, Yang Li, Haoyu Li, Sijia Baofu, Baofu Qiao, Evan Scott

A Biomimetic Multi-Component Subunit Vaccine via Ratiometric Loading of Hierarchical Hydrogels

10.26434/chemrxiv-2024-pwdpj

Posted

Mar 22, 2024

Vikas Tiwari, Anushna Bhattacharyya, Tarak Karmakar

Effect of Cations on Monolayer-protected Nanoclusters Aggregation

10.26434/chemrxiv-2024-rx6gk

Posted

Mar 22, 2024

Vandana Kardam, Kshatresh Dubey

Structural and Mechanistic Insights into Oxidative Biaryl Coupling to form Arylomycin Core by an Engineered CYP450

10.26434/chemrxiv-2024-7fx36

Posted

Mar 22, 2024

Ashour A. Ahmed, Mohsen Morshedizad, Oliver Kühn, Peter Leinweber

Deciphering competitive interactions: Phosphate and organic matter binding on goethite through experimental and theoretical insights

10.26434/chemrxiv-2024-5hf2x

Posted

Mar 22, 2024

Tieu-Long Phan, Klaus Weinbauer, Thomas Gärtner, Daniel Merkle, Jakob L. Andersen, Rolf Fagerberg, Peter F. Stadler

Reaction Rebalancing: A Novel Approach to Curating Reaction Databases

10.26434/chemrxiv-2024-hltm9

Posted

Mar 22, 2024

Yuzo Arima, Yoshinori Okayasu, Yuki Nagai, Yoichi Kobayashi

Defluorination of Persistent Perfluoroalkyl Substances by Visible Light Under Ambient Conditions

10.26434/chemrxiv-2024-wl2lr

Posted

Mar 22, 2024

Travis Marshall-Roth, Liang Liu, Vennela Mannava, Deiaa Harraz, Brian Cook, Morris Bullock, Yogesh Surendranath

Shallow Rate-Overpotential Scaling in Aqueous Molecular Oxygen Reduction Electrocatalysis Across a Family of Iron Macrocycles

10.26434/chemrxiv-2024-zgn9m

Posted

Mar 22, 2024

ZACHARY SCHUMAN, Yongchao Xie, Samantha O'Keeffe, Xun Guan, Jihui Sha, Jingwen Sun, James Wohlschlegel, Junyoung Park, Chong Liu

Integrated Proteomics and Metabolomics reveal altered metabolic regulation of Xanthobacter autotrophicus under electrochemical water-splitting conditions

10.26434/chemrxiv-2024-pv9zt

Posted

Mar 22, 2024

Lukas Trantirek, Silvie Foldynova-Trantirkova, Jan Rynes, Eva Istvankova, Michaela Krafcikova, Enrico Luchinat, Letizia Barbieri, Lucia Banci, Kristyna Kamarytova, Tomas Loja, Bohumil Fafilek, Gustavo Rico-Llanos, Pavel Krejci, Libor Macurek

Inducible protein expression in stably transfected cells paves the way toward in-cell NMR studies in defined physiological states and 3D tissue cultures.

10.26434/chemrxiv-2024-jqd66-v2

Posted

Mar 22, 2024

Minimal coarse-grained models of polar solvent for electrolytes: Stockmayer versus dumbbell

Xinqiang Liu, Xian Kong

10.26434/chemrxiv-2023-7zd44-v3

Posted

Mar 22, 2024

Gustavo Quintero-Marquina, Gustavo Segovia, Victor Oestreicher, Diego Lamas, Cristián Huck-Iriart

Quick assessment of a Small Scattering data using Guinier-Porod model: Introducing the correlative size

10.26434/chemrxiv-2024-8jqp7

Posted

Mar 22, 2024

Hui Zhao, Anne Ravn, Michael Haibach, Keary Engle, Carin Johansson Seechurn

Diversification of pharmaceutical manufacturing processes: Taking the plunge into the non-PGM catalyst pool

10.26434/chemrxiv-2024-twzr2

Posted

Mar 22, 2024

Qingyu Xing, Preeti Chandrachud, Khalilia Tillett, Justin Lopchuk

Regioselective Hydroamination of Unactivated Olefins with Diazirines as a Diversifiable Nitrogen Source

10.26434/chemrxiv-2024-psn1q

Posted

Mar 25, 2024

Martyna Sokołowska, Kristof Molnar, Judit E. Puskas, Miroslawa El Fray

Improving the sustainability of enzymatic synthesis of poly(butylene adipate)-based copolyesters. Polycondensation reaction in bulk vs in diphenyl ether

10.26434/chemrxiv-2023-0qrs7-v4

Posted

Mar 25, 2024

Cho Yuri, Ruben Laplaza, Sergi Vela, Clémence Corminboeuf

Automated Prediction of Ground State Spin for Transition Metal Complexes

10.26434/chemrxiv-2024-4v9df

Posted

Mar 25, 2024

Cesar Mendoza-Martinez, Arun Gupta, Salomé Llabrés, Paul Barlow, Julien Michel

Molecular Driving Force of a Small Molecule-Induced Protein Disorder-Order Transition

10.26434/chemrxiv-2024-m15qm-v2

Posted

Mar 25, 2024

Braden Weight, Daniel Weix, Zachary Tonzetich, Todd Krauss, Pengfei Huo

Cavity Quantum Electrodynamics Enables para- and ortho- Bromination of Nitrobenzene

10.26434/chemrxiv-2023-l0lwk-v2

Posted

Mar 25, 2024

Jeffrey T. Martin, Timothy M. C. Leshuk, Kieran Armstrong, Tia Chai, Zachary W. Young, Theo Paradis, Asfaw Bekele, Todd White, Frank Gu

Photocatalytic treatment of diverse contaminants of potential concern in oil sands process-affected water

10.26434/chemrxiv-2024-cb6lx

Posted

Mar 25, 2024

Heidi van de Wouw, Shuo-Ting Yen, Manon Valet, Joseph Garcia, Antoine Vian, Yucen Liu, Jennifer Pollock, Otger Campàs, Ellen Sletten

Non-Ionic Fluorosurfactants for Droplet-Based in vivo Applications

10.26434/chemrxiv-2024-fbpss

Posted

Mar 25, 2024

Adam Mackenzie Flowers, Alex Brown, Mariusz Klobukowski

Anharmonic vibrational spectroscopy of germanium-containing clusters, Ge(x)C(4−x) and Ge(x)Si(4−x) (x = 0-4), for interstellar detection

10.26434/chemrxiv-2024-ncvzn-v2

Posted

Mar 25, 2024

Moritz Schwarz, Maksym Kurkunov, Florian Wittlinger, Ramona Rudalska, Guiqun Wang, Martin P. Schwalm, Alexander Rasch, Benedikt Wagner, Stefan A. Laufer, Stefan Knapp, Daniel Dauch, Matthias Gehringer

Development of Highly Potent and Selective Covalent FGFR4 Inhibitors Based on SNAr Electrophiles

10.26434/chemrxiv-2024-n89hr-v2

Posted

Mar 25, 2024

Nikita Chernovskii, Pavel Zaikin

Catalyst-free photochemical fluorination of C-H bonds of aromatic carbonyl compounds

10.26434/chemrxiv-2024-r4bzn-v2

Posted

Mar 25, 2024

Emmanuel Ren, François-Xavier Coudert

Prediction of Diffusion Coefficient Through Machine Learning Based on Transition State Theory Descriptors

10.26434/chemrxiv-2024-h98mf-v2

Posted

Mar 25, 2024

Daniel Benjamin Kasman Chu

LaMer Burst Nucleation -- A Graphical Interpretation of Microscopic Parameters from Macroscopic Measurements

10.26434/chemrxiv-2024-vrtp9

Posted

Mar 25, 2024

Bonasree Roy, Evgenii Titov, Peter Saalfrank

Nonadiabatic photodynamics of amantadine and cyanoadamantane cations: Departure from the energy gap law?

10.26434/chemrxiv-2024-wb8xd

Posted

Mar 25, 2024

Joshua Roberts, Elena Godbout, Jocelyn Menard, Christopher Boddy, Jean-Simon Diallo, Jeffrey Smith

Comprehensive Untargeted Lipidomic Profiling of Third Generation Lentiviral Vectors and Packaging Cells

10.26434/chemrxiv-2024-r7bd9

Posted

Mar 25, 2024

Lina Heinzke, Axel Pahl, Barbara Zdrazil, Andrew Leach, Herbert Waldmann, Robert Young, Paul Leeson

Occurrence of ‘Natural Selection’ in Successful Small Molecule Drug Discovery

10.26434/chemrxiv-2024-9j2wj

Posted

Mar 25, 2024

Savan K. Raj, Andrew J. Carrier, Brian C. Youden, Mark R. Servos, Ken D. Oakes, Xu Zhang

Electrochemical Techniques for Uranium Extraction from Water

10.26434/chemrxiv-2024-vs39h

Posted

Mar 25, 2024

Srijana Pandey, Dinesh Gautam, Jixin Chen

Measuring the Adsorption Cross-Section of YOYO-1 to Immobilized DNA Molecules

10.26434/chemrxiv-2024-kqdx3

Posted

Mar 25, 2024

Shu Dong, Geng Xie, Shihong Xu, Xuehai Tan, Madhusudan Chaudhary, Yue Zhang, Runqi Wu, Fuwei Wen, Cagri Ayranci, Vladimir Michaelis, Amanda Quirk, Scott Rosendahl, Jian Liu, Michael Fleischauer, Lingzi Sang

A Cellulose Encapsulated Composite Electrolyte Design: Towards Chemically and Mechanically Enhanced Solid-sodium Batteries

10.26434/chemrxiv-2024-50l84

Posted

Mar 25, 2024

Jem Pitcairn, Mario Antonio Ongkiko, Andrea Iliceto, Peter Speakman, Stuart Calder, Malcolm Cochran, Joseph Paddison, Cheng Liu, Stephen Argent, Andrew Morris, Matthew Cliffe

Controlling noncollinear ferromagnetism in van der Waals metal-organic magnets

10.26434/chemrxiv-2024-nvj38

Posted

Mar 25, 2024

Gavin Irvine, Frances Dawson, Aimee George, Maciej Kopeć

Are polymer gels synthesized by free radical polymerization with cleavable crosslinkers really degradable?

10.26434/chemrxiv-2024-mv02m

Posted

Mar 25, 2024

Valay Agarawal, Daniel King, Matthew Hermes, Laura Gagliardi

Automatic State Interaction with Large Localized Active Spaces for Multimetallic Systems

10.26434/chemrxiv-2024-sbp4r

Posted

Mar 25, 2024

SUJAY PAUL, ARUN CHATTOPADHYAY

Differing Plasmonic Intra-nanoparticle and Inter-nanoparticle Molecular Reaction Rates at the Three-Phase Contact Line of an Evaporating Sessile Droplet

10.26434/chemrxiv-2024-fl4x3

Posted

Mar 25, 2024

Calculated hydration free energies become less accurate with increases in molecular weight

Stefan Ivanov

10.26434/chemrxiv-2024-m7lw5

Posted

Mar 25, 2024

Pramod Rai, Sanghamitra Naik, Kriti Gupta, Garima Jindal, Biplab Maji

Utilizing Visible Light to Enable Contra-Thermodynamic Skeletal Rearrangement for Dearomative meta-Cycloadditions of 2-Acetonaphthalenes via Triplet Energy Transfer Cascade

10.26434/chemrxiv-2024-6z5s2

Posted

Mar 25, 2024

Yuhan Lv, Min Wu, Weiwei Lu, Meiying Cui, Jiaxiang Liu, Wei Yi, Xuan Wang, Xiaojie Lu

Rhodium-Promoted C-H Activation/ Annulation between DNA-Linked Terminal Alkyne and Aromatic Acid: A Finding from the Selection Outcomes

10.26434/chemrxiv-2024-xw963

Posted

Mar 25, 2024

Mahboubeh Motadayen, Devabharathi Nehru, SHWETA AGARWALA

Advancing Sustainability: Biodegradable Electronics and New Materials through AI and Machine Learning

10.26434/chemrxiv-2024-8vlmz

Posted

Mar 25, 2024

Youssif Merhi, Yasith Amarasinghe, Vincent O. Y. Goumarre, Pernille K. Pedersen, SHWETA AGARWALA

THz Spectroscopy Analysis of Crystallinity Optimization for Enhanced Piezoelectricity in Biodegradable Poly-L-Lactide Acid

10.26434/chemrxiv-2024-v3v25

Posted

Mar 25, 2024

Arthur Mantel, Berthold Stöger, Alexander Prado-Roller, Hidetsugu Shiozawa

Host-guest charge transfer for scalable single crystal epitaxy of a metal-organic framework

10.26434/chemrxiv-2024-w3wmz

Posted

Mar 25, 2024

Julia Paulina Bartnik, Devabharathi Nehru, Mahboubeh Motadayen, SHWETA AGARWALA

Biodegradable Temperature Sensor enabled using Printed Electronics

10.26434/chemrxiv-2024-x7gf1

Posted

Mar 26, 2024

Florian Lukas, Michael Findlay, Méritxell Fillols, Johanna Templ, Elia Savino, Benjamin Martin, Simon Allmendinger, Markus Furegati, Timothy Noel

Graphitic carbon nitride as a photocatalyst for decarboxylative C(sp2)-C(sp3) couplings via nickel catalysis

10.26434/chemrxiv-2024-b7kv6

Posted

Mar 26, 2024

José P. L. Roque, Cláudio M. Nunes, Peter R. Schreiner, Rui Fausto

H-Tunneling Exhibiting Unexpectedly Small Primary Kinetic Isotope Effects

10.26434/chemrxiv-2023-8h22d-v2

Posted

Mar 26, 2024

Lina Sanchez-Botero, Dimov Alexey, Ruipeng Li, Detlef Matthias Smilgies, Juan Hinestroza

Probing the flow- and magnetic-field-induced orientation of cellulose nanocrystals and magnetic nanoparticles via wide-angle X-ray scattering

10.26434/chemrxiv-2024-vnn47-v2

Posted

Mar 26, 2024

Akkad Danho, Artur Mardyukov, Peter Richard Schreiner

The Enol of Isobutyric Acid

10.26434/chemrxiv-2024-489l5

Posted

Mar 26, 2024

Yesmi Patricia Ahumada-Santos, Yesenia Sánchez-Lugo, Margarita Romero-Ávila, Mauricio Maldonado-Domínguez, Gabriela López-Angulo, María Elena Baez-López, Sylvia Paz Díaz-Camacho, María Mercedes Nieto-López, Gladymar Guadalupe Valenzuela-Ramirez, Blas Flores-Pérez, Jesús Ricardo Parra-Unda

INFLUENCE OF ALKYL CHAIN LENGTH IN N-ALKYLMORPHOLINE DERIVATIVES ON THEIR ANTIBACTERIAL EFFECT AGAINST METHICILLIN RESISTANT STAPHYLOCOCCUS AUREUS (MRSA) ISOLATES

10.26434/chemrxiv-2024-jbc0f

Posted

Mar 26, 2024

Reza Farsi, Nergiz Sahin Solmaz, Giovanni Boero

X-band single chip integrated pulsed electron spin resonance microsystem

10.26434/chemrxiv-2024-0tvmv

Posted

Mar 26, 2024

Katherine Gosselé, Irene Latino, Eleen Laul, Mariia Kirillova, Vlad Pascanu, Emanuele Carloni, Rajiv Bedi, Amedeo Caflisch, Santiago Gonzalez, Cristina Nevado

Development of a novel class of CBP/EP300 bromodomain inhibitors which block TNF-α induced NFκB signaling

10.26434/chemrxiv-2024-tkd72

Posted

Mar 26, 2024

Daan Willocx, Lorenzo Bizzarri, Alaa Alhayek, Patricia Bravo, Boris Illarionov, Katharina Rox, Jonas Lohse, Markus Fischer, Andreas M. Kany, Hannes Hahne, Matthias Rottmann, Matthias Witschel, Mostafa M. Hamed, Eleonora Diamanti, Anna K. H. Hirsch

Targeting Plasmodium falciparum IspD in the Methyl-D-Erythritol Phosphate Pathway: Urea-Based Compounds with Nanomolar Potency on target with low micromolar whole-cell activity

10.26434/chemrxiv-2024-15kb1

Posted

Mar 26, 2024

Marvin Janssen, Thomas Frederichs, Marian Olaru, Enno Lork, Emanuel Hupf, Jens Beckmann

A Stable and Crystalline Nitrene

10.26434/chemrxiv-2024-qlpt3

Posted

Mar 26, 2024

Dooyoung Kim, Michael C. Rosko, Felix N. Castellano, Thomas G. Gray, Thomas S. Teets

Long Excited-State Lifetimes in Three-Coordinate Copper(I) Com-plexes via Triplet–Triplet Energy Transfer to Pyrene-Decorated Isocy-anides

10.26434/chemrxiv-2024-mwjvw

Posted

Mar 26, 2024

Candide Champion, Philippe H. Hünenberger, Sereina Riniker

Multistate Method to Efficiently Account for Tautomerism and Protonation in Alchemical Free-Energy Calculations

10.26434/chemrxiv-2024-qkw53

Posted

Mar 26, 2024

Felina Hildebrand, Gunda Koellensperger, Tim Causon

MobiLipid: A Tool for Enhancing CCS Quality Control of Ion Mobility-Mass Spectrometry Lipidomics by Internal Standardization

10.26434/chemrxiv-2024-pjwm4

Posted

Mar 26, 2024

Fei Xiang, Ning Li, Arturo Burguete-Lopez, Zhao He, Maxim Elizarov, Andrea Fratalocchi

Light-induced quantum reconfiguration of oxyhydroxides for photoanodes with 4.24% efficiency and stability beyond 250 hours

10.26434/chemrxiv-2024-kq54d

Posted

Mar 26, 2024

Mamiko Ninomiya, Cecilie Egholm, Daniel Breu, Onur Boyman, Jeffrey Bode

In vitro and in vivo Evaluation of Chemically Synthesized, Receptor-Biased Interleukin-4 and Photocaged Variants

10.26434/chemrxiv-2024-s31dq

Posted

Mar 26, 2024

Guillaume Zerbib, Amélie Roux, Laurène Salat, Federico Cisnetti, Damien Boyer, Geneviève Chadeyron, Fabrice Leroux

A Triazolium-Based Fluorophore Intercalated in Layered Double Hydroxides: from Simple Syntheses to Bright Solid-State Luminescence

10.26434/chemrxiv-2024-kk8l6

Posted

Mar 26, 2024

Thomas Fransson, Lars Pettersson

TDDFT and the X-ray absorption spectrum of liquid water: finding the “best” functional

10.26434/chemrxiv-2024-t4x0n

Posted

Mar 26, 2024

Lydia Freund, Huiyuan Guo, Jacqueline Mossa

Development of a portable SERS tool to evaluate the effectiveness of washing methods to remove pesticide residue from fruit surface

10.26434/chemrxiv-2024-8d6zr

Posted

Mar 26, 2024

Ryoji Yoshisada, Saskia Weller, Tuğçe Çobanoğlu, Seino Jongkees

Chemical Stability of mRNA/cDNA Complexes: Defining the Limits of mRNA display

10.26434/chemrxiv-2024-rgbcs

Posted

Mar 26, 2024

Daniel Silvan Dolling, Jiachen Chen, Jan-Christian Schober, Marcus Creutzburg, Arno Jeromin, Vedran Vonk, Dmitry I. Sharapa, Thomas F. Keller, Philipp N. Plessow, Heshmat Noei, Andreas Stierle

Probing active sites on Pd/Pt alloy nanoparticles by CO adsorption

10.26434/chemrxiv-2024-c3hwg

Posted

Mar 26, 2024

Adam Cook, Stephen Newman

Alcohols as substrates in transition metal-catalyzed arylation, alkylation and related reactions

10.26434/chemrxiv-2023-7k37p-v2

Posted

Mar 26, 2024

Jan Berger, Stephanie Terruzzi, Hana Bunzen, Marcello Marelli, Luca Braglia, Roland A. Fischer, Valentina Colombo, Gregor Kieslich

CO2 and Temperature Induced Switching of a Flexible Metal-Organic Framework with Surface-Mounted Nanoparticles

10.26434/chemrxiv-2024-3b6vb

Posted

Mar 26, 2024

Samuel Dunning, Anirudh Hari, Li Zhu, Bo Chen, George Cody, Sebastiano Romi, Dongzhou Zhang, Timothy Strobel

Double-Core Nanothread Formation from α-Furil via Pressure-Induced Planarization Pathway

10.26434/chemrxiv-2024-mfdj2

Posted

Mar 26, 2024

Daniel Shaw, Ran Liang, Tian Zheng, Jianzhong Qi, Joseph Berry

Accurate and robust static hydrophobic contact angle measurements using machine learning

10.26434/chemrxiv-2024-6nhr1

Posted

Mar 26, 2024

Hidenori Okamura, Takeyuki Yao, Fumi Nagatsugi

Reversible control of gene expression by guest-modified adenosines in a cell-free system via host–guest interaction

10.26434/chemrxiv-2024-mk3qh

Posted

Mar 26, 2024

Wakana Yamada, Shusuke TOMOSHIGE, Sho Nakamura, Shinichi Sato, Minoru Ishikawa

Targeted Protein Degradation in the Mitochondrial Matrix and Its Application to Chemical Control of Mitochondrial Morphology

10.26434/chemrxiv-2024-4vrs0

Posted

Mar 26, 2024

Shuang Dong, Libin Liu, Nicholas Ling, Eric May, Michael Johns, Neil Robinson

Towards Quantifying the Chemical Sensitivity of Nuclear Spin Surface Relaxivity in Mesoporous Media

10.26434/chemrxiv-2024-qrln0

Posted

Mar 26, 2024

Ivan Cheng-Sanchez, Katherine Gosselé, Leonardo Palaferri, Eleen Laul, Gionata Riccabella, Rajiv Bedi, Yaozong Li, Anna Müller, Amedeo Caflisch, Cristina Nevado

Structure-based Design of CBP/EP300 Degraders: When Coopera-tivity Overcomes Affinity

10.26434/chemrxiv-2024-7w489

Posted

Mar 26, 2024

Jan-Christian Schober, Esko Erik Beck, Ming-Chao Kao, Mona Kohantorabi, Marcus Creutzburg, Dmitry Novikov, Birger Holtermann, Nadejda Firman, Lachlan Caulfield, Eric Sauter, Vedran Vonk, Christof Wöll, Yuemin Wang, Heshmat Noei, Yolita Eggeler, Andreas Stierle

Atomically smooth CeO2(001) films on YSZ(001)

10.26434/chemrxiv-2024-r58cx

Posted

Mar 26, 2024

Selda Abyar, Lujiao Huang, Yurii Husiev, Ludovic Bretin, Bobby Chau, Vadde Ramu, Jaap Wildeman, Kimberley Belfor, Lukas Wijaya, V.E.van der Noord, Amy C Harms, Maxime A. Siegler, Sylvia E.Le Dévédec, Sylvestre Bonnet

Oxygen-dependent interactions between the ruthenium cage and the photoreleased inhibitor in NAMPT-targeted photoactivated chemotherapy

10.26434/chemrxiv-2024-mzftm

Posted

Mar 26, 2024

Muhammad Hanzla, Abdul Rehman Shinwari

Machine Learning in Chemistry

10.26434/chemrxiv-2024-b92s3

Posted

Mar 27, 2024

Nazarii Sabat, Andreas Stämpfli, Steven Hanlon, Serena Bisagni, Filippo Sladojevich, Kurt Püntener, Marcel Hollenstein

Template-dependent DNA ligation for the synthesis of modified oligonucleotides

10.26434/chemrxiv-2023-vwwt5-v2

Posted

Mar 27, 2024

Arto Hiltunen, Joona Huopalainen, Ermei Mäkilä, Sirkku Häkkilä, Pia Damlin, Jari Hänninen

Expanding sample volume for microscopical detection of nanoplastics

10.26434/chemrxiv-2023-9sbjn-v3

Posted

Mar 27, 2024

Stabilization of a Novel Zeolite-like Opened Sn Framework by Bi Heteroatom in the Zint Phase Na13Sn26Bi

Simeon Ponou

10.26434/chemrxiv-2024-s0pts-v2

Posted

Mar 27, 2024

Heinrich Salzmann, Anne B. McCoy, J. Mathias WEBER

The Infrared Spectrum of Pyrene Anion in the CH Stretching Region

10.26434/chemrxiv-2024-11xbh-v2

Posted

Mar 27, 2024

Ghazaleh Azizi Saadatlou, Pinar Tatar Guner, A. Levent Demirel

Control of Heparin Surface Density in Multilayers of Partially Hydrolyzed Poly(2-ethyl-2-oxazoline) by Degree of Hydrolysis

10.26434/chemrxiv-2024-q4tws

Posted

Mar 27, 2024

Advancing Organic Photoredox Catalysis: Mechanistic Insight through Time-Resolved Spectroscopy

Vanessa Huxter

10.26434/chemrxiv-2024-lbtb0

Posted

Mar 27, 2024

Sreevidhya K B, Abhijeet Chaudhari

Dynamic Supra-MOF self-assembly of ZIF-7

10.26434/chemrxiv-2024-g6r6n

Posted

Mar 27, 2024

José Romero, Paulo Limão-Vieira, Thana Maihom, Kersti Hermansson, Michael Probst

A Polarizable Valence Electron Density Based Force Field for High-Energy Interactions between Atoms and Molecules

10.26434/chemrxiv-2024-t5tfh-v2

Posted

Mar 27, 2024

Sanehiro Muromachi, Satoshi Takeya

Discovery of the final primitive Frank-Kasper phase of clathrate hydrates

10.26434/chemrxiv-2024-5nt0d-v2

Posted

Mar 27, 2024

Rashmi Bordiwala, Ramesh Yamgar

Study of Synthesis ,Characterisation and Antibacterial activity of Silver nanoparticles derived from roots of Phyllanthus emblica.

10.26434/chemrxiv-2024-wr34t

Posted

Mar 27, 2024

Axel Pahl, Oleksandr O. Grygorenko, Ivan S. Kondratov, Herbert Waldmann

Identification of Readily Available Pseudo-Natural Products

10.26434/chemrxiv-2024-54zpn

Posted

Mar 27, 2024

Paweł Huninik, Hoyoung Im, Jakub Szyling, Mu-Hyun Baik, Jędrzej Walkowiak

Markovnikov Selective Hydroboration of Aryl Alkenes Catalyzed by Quaternary Ammonium Salts

10.26434/chemrxiv-2024-zf116

Posted

Mar 27, 2024

Amit Sil, Lewis Hamilton, James Morris, Abdalghani Daaoub, James Burrows, Simon Higgins, Hatef Sadeghi, Richard Nichols, Sara Sangtarash, Andrea Vezzoli

Zero-Bias Anti-Ohmic Behaviour in Diradicaloid Molecular Wires

10.26434/chemrxiv-2024-pj4bw

Posted

Mar 27, 2024

JORDY PEETERS, Kenno Vanommeslaeghe

A simple model for the Pauli Repulsion with possible utility in QM, MM and Chemical Education

10.26434/chemrxiv-2024-jchct

Posted

Mar 27, 2024

Direct Glycan Analysis of Biological Samples and Intact Glycoproteins by Integrating Machine Learning Driven- Surface-Enhanced Raman Scattering (SERS) and Boronic Acid Array

Qiang Hu, Hung-Jen Wu

10.26434/chemrxiv-2024-lgj8h

Posted

Mar 27, 2024

Lei Guo, Meek Yang, Bin Dong, Seth Lewman, Alex Van Horn, Shang Jia

Engineering Central Substitutions in Heptamethine Dyes via Aryl-lithium Addition for Improved Fluorophore Performance

10.26434/chemrxiv-2024-z8l9r

Posted

Mar 27, 2024

Caitlin Shields, Thomas Fellowes, Anna Slater, Andrew Cooper, Keith Andrews, Filip Szczypiński

Exploration of the polymorphic solid-state landscape of an amide-linked organic cage using computation and automation

10.26434/chemrxiv-2024-6cwvw

Posted

Mar 27, 2024

Zhen Wang, Hao-Dong Tan, Yao-Xin Wang, Qi Li, Xiao-Song Xue, Xiao-Hui Yang

Counteranion-Controlled Chemodivergent Transfer-Hydrothiolation/Carbothiolation Utilizing Thioethers as Bifunctional Reagents

10.26434/chemrxiv-2024-433hj

Posted

Mar 27, 2024

Xu-Min Cai, Yuting Lin, Jianyu Zhang, Zhenguo Tang, Shouji Li, Weiren Zhong, Ziyue Ye, Feng Gao, Wen-Jin Wang, Xing Feng, Zheng Zhao, Qiang Yong, Ben Zhong Tang

Pyrene-Based AIE System: A Bridge Model to Regulate Aggregate Structures

10.26434/chemrxiv-2024-xrtp1

Posted

Mar 27, 2024

Anh T.Ngoc Do, Kyoshiro Hiki, Haruna Watanabe, Hiroshi Yamamoto, Satoshi Endo

Developing a Passive Dosing Method for Acute Aquatic Toxicity Tests of Cationic Surfactant Benzalkoniums (BACs)

10.26434/chemrxiv-2024-p70ql

Posted

Mar 27, 2024

Takashi Kano, Ryusei Uozumi, Toshifumi Maruyama, Norihiro Tada, Akichika Itoh

Modular Synthesis of Tripeptide Analogs with An Aminobitriazole Skeleton Using Diynyl Benziodoxolone as a Trivalent Platform

10.26434/chemrxiv-2024-mnvrx-v2

Posted

Mar 27, 2024

Lewis Mervin, Alexey Voronov, Mikhail Kabeshov, Ola Engkvist

QSARtuna: an automated QSAR modelling platform for molecular property prediction in drug design

10.26434/chemrxiv-2024-2rlk7-v2

Posted

Mar 27, 2024

Baptiste Py, Francesco Ciucci

Beyond Ridge Regression: Enhancing Distribution of Relaxation Times Deconvolution

10.26434/chemrxiv-2024-470n4

Posted

Mar 27, 2024

Hans-Jörg Himmel, Stefan Germer, Marco Bauer, Olaf Hübner, Andreas Dreuw

Aggregation of N-Heteropolycyclic Aromatic Molecules: The Acridine Dimer and Trimer

10.26434/chemrxiv-2024-2jwqj

Posted

Mar 27, 2024

Raquel Gonzalez de Vega, Thebny Thaíse Moro, Bernhard Grüner, Tatiane de Andrade Maranhão, Maximilian Huber, Natalia Ivleva, Etienne Skrzypek, Jörg Feldmann, David Clases

Studying the degradation of bulk PTFE into microparticles via SP ICP-MS: A systematically developed method for the detection of F-containing particles

10.26434/chemrxiv-2024-qbhkv

Posted

Mar 27, 2024

SURAJIT SINHA, Atanu Ghosh, Arpan Banerjee, Bikram Das

A 5′→3′ Phosphoramidite Approach for the Synthesis of Phosphorodiamidate and Thiophosphoramidate Morpholino Oligonucleotides and Their Chimera

10.26434/chemrxiv-2024-213qg

Posted

Mar 27, 2024

Wei Zhou, Enzo Brack, Christian Ehinger, James Paterson, Jamie Southouse, Christophe Copéret

Reactivity Switch of Platinum with Gallium: From Reverse Water Gas Shift to Methanol Synthesis

10.26434/chemrxiv-2024-4j2gw-v2

Posted

Mar 28, 2024

Mohasin Tarek, Ferdous Yasmeen, M.A. Basith

High Voltage Symmetric Supercapacitors Employing Porous DyFeO3 Electrodes and Aqueous-Based Electrolytes

10.26434/chemrxiv-2024-5b3qt-v3

Posted

Mar 28, 2024

Evgeny Gutkin, Filipp Gusev, Francesco Gentile, Fuqiang Ban, S. Benjamin Koby, Chamali Narangoda, Olexandr Isayev, Artem Cherkasov, Maria G. Kurnikova

In silico screening of LRRK2 WDR domain inhibitors using deep docking and free energy simulations

10.26434/chemrxiv-2023-lnzvr-v2

Posted

Mar 28, 2024

An Le, Eden Teclemichael, Svetlana Krylova, Sergey Krylov

Quantitative Characterization of Partitioning Stringency in SELEX

10.26434/chemrxiv-2024-rt7bs-v2

Posted

Mar 28, 2024

Helene B. E. Schricker, Mohamed M. Mouzayek, Jonas Wanninger, Hala Zahran, Kyra Lützel, Anna V. Milton, Eikan Mishima, Toshitaka Nakamura, Bettina Proneth, Marcus Conrad, David B. Konrad

Assessing the activity of benzodioxol, phenol and aniline derivatives as radical trapping antioxidants that inhibit ferroptosis

10.26434/chemrxiv-2024-v2kgp

Posted

Mar 28, 2024

Juan Pan, Eliott Wenger, Chi-Yun Lin, Bo Zhang, Debangsu Sil, Irene Schaperdoth, Setareh Saryazdi, Robert Grossman, Carsten Krebs, J. Martin Bollinger Jr.

An Unusual Ferryl Intermediate and its Implications for the Mechanism of Oxacyclization by the Loline-Producing Iron(II)- and 2-Oxoglutarate-Dependent Oxygenase, LolO

10.26434/chemrxiv-2024-6qggj

Posted

Mar 28, 2024

François Cornet, Bardi Benediktsson, Bjarke Hastrup, Mikkel N. Schmidt, Arghya Bhowmik

OM-DIFF: INVERSE-DESIGN OF ORGANOMETALLIC CATALYSTS WITH GUIDED EQUIVARIANT DENOISING DIFFUSION

10.26434/chemrxiv-2024-882hh

Posted

Mar 28, 2024

Richard Ortega, Monica Fernandez Monreal, Noemie Pied, Stephane Roudeau, Peter Cloetens, Asuncion Carmona

Native cryo-correlative light and synchrotron X-ray fluorescence imaging of proteins and essential metals in developing neurons

10.26434/chemrxiv-2024-z3dw6

Posted

Mar 28, 2024

Wenbang Yang, Andrew White, Mark Crimmin

Cross-Coupling of CO and an Isocyanide Mediated by a Tetrameric Magnesium Hydride Cluster

10.26434/chemrxiv-2024-bw3w0

Posted

Mar 28, 2024

Vishala Maharaj, Paresh Athawale, Preeti Chandrachud, Justin Lopchuk

Direct catalytic photodecarboxylative amination of carboxylic acids with diazirines: Divergent access to amines, hydrazines, and nitrogen-containing heterocycles

10.26434/chemrxiv-2024-4vg2s

Posted

Mar 28, 2024

Rakshita Sukruth Kolipakala, Suranjana Basu, Senjuti Sarkar, Beneta Merin Biju, Daniela Salazar, Likhit Reddy, Harshitha Balaji, Shrijita Nath, Anish Hemanth Samprathi, Aparna Shetye, Deepesh Nagarajan

Fungal peptidomelanin: a novel biopolymer for the amelioration of soil heavy metal toxicity

10.26434/chemrxiv-2024-bgpkn-v2

Posted

Mar 29, 2024

Giovanni A. Tricarico, Johan Hofmans, Eelke B. Lenselink, Miriam López-Ramos, Marie-Pierre Dréanic, Pieter F. W. Stouten

Construction of balanced, chemically dissimilar training, validation and test sets for machine learning on molecular datasets

10.26434/chemrxiv-2022-m8l33-v3

Posted

Mar 29, 2024

Towards a Full Configurational Accuracy Calculation of an Arbitrary Molecule via Fragment Embedding and a Stochastic Solver

Yi Sun

10.26434/chemrxiv-2024-8lvd7-v3

Posted

Mar 29, 2024

Ashim Nandi, Aoxuan Zhang, Zhen Tao Chu, Wen Jun Xie, Zhongxin Xu, Suwei Dong, Arieh Warshel

Exploring the Light-Emitting Agents in Renilla Luciferases by an Effective QM/MM Approach

10.26434/chemrxiv-2024-s3mhn-v2

Posted

Mar 29, 2024

Eliott Wenger, Ryan Martinie, Richiro Ushimaru, Christopher Pollock, Debangsu Sil, Aaron Li, Nhi Hoang, Gavin Palowitch, Brandt Graham, Irene Schaperdoth, Evan Burke, Ailiena Maggiolo, Wei-Chen Chang, Benjamin Allen, Carsten Krebs, Alexey Silakov, Amie Boal, J. Martin Bollinger Jr.

Optimized Substrate Positioning Enables Switches in C–H Cleavage Site and Reaction Outcome in the Hydroxylation-Epoxidation Sequence Catalyzed by Hyoscyamine 6β-Hydroxylase

10.26434/chemrxiv-2024-jkhk9-v4

Posted

Mar 29, 2024

Lisa Schlichter, Johann Jersch, Sergej Demokritov, Bart Jan Ravoo

Synthesis of Photoresponsive Water-Dispersible Magnetite Nanoparticles using Arylazopyrazole Modified Polymers

10.26434/chemrxiv-2024-wm9zq

Posted

Mar 29, 2024

Le Breton Guillaume, Bonhomme Oriane, Benichou Emmanuel, Claire Loison

FROG : exploiting all-atom Molecular Dynamics trajectories to calculate linear and non-linear optical responses of molecular liquids within Dalton’s QM/MM polarizable embedding scheme

10.26434/chemrxiv-2024-q7k8v

Posted

Mar 29, 2024

Jesús Lucia-Tamudo, Sergio Díaz-Tendero, Juan Jose Nogueira

Modelling One-Electron Oxidation Potentials and Hole Delocalization in Double-Stranded DNA by Multilayer and Dynamic Approaches

10.26434/chemrxiv-2024-sxxg3

Posted

Mar 29, 2024

Kendelyn Bone, Thomas Puleo, Michael Delost, Yuka Shimizu, Jeffrey Bandar

Direct Benzylic C–H Etherification Enabled by Base-Promoted Halogen Transfer

10.26434/chemrxiv-2024-fvrc1

Posted

Mar 29, 2024

Paresh Athawale, Zachary Shultz, Alexandra Saputo, Yvonne Hall, Justin Lopchuk

Harnessing strain-release driven reactivity of a chiral SuFEx reagent: Stereocontrolled access to sulfinamides, sulfonimidamides, and sulfoximines

10.26434/chemrxiv-2024-m92kq

Posted

Mar 29, 2024

Teagan Costain, Victoria Ogden, Simon Neville, Michael Schuurman

A DFT/MRCI Hamiltonian Parameterized Using Only Ab Initio Data: I. Valence Excited States

10.26434/chemrxiv-2024-clzns

Posted

Mar 29, 2024

Yang Yang, Liu-Peng Zhao, Binh Khanh Mai, Lida Cheng, Fangqiu Gao, Yunlong Zhao, Rui Guo, Hao Wu, Yongda Zhang, Peng Liu

Biocatalytic enantioselective C(sp3)–H fluorination enabled by directed evolution of nonheme Fe enzymes

10.26434/chemrxiv-2024-pt58m

Posted

Mar 29, 2024

Abhishek Agarwal, Sriram Goverapet Srinivasan, Beena Rai

"Heusler Alloys as Catalysts for Hydrogen Production by Ammonia Decomposition: Data-Driven Screening Via Graph Neural Networks"

10.26434/chemrxiv-2024-9j0cm

Posted

Mar 29, 2024

Casey Platnich, Max Earle, Ulrich Keyser

Chemical annealing restructures RNA for nanopore detection

10.26434/chemrxiv-2024-2pm9p

Posted

Mar 29, 2024

Andrew McNutt, Yanjing Li, Paul Francoeur, David Koes

Condensing Molecular Docking CNNs via Knowledge Distillation

10.26434/chemrxiv-2024-0jh8g

Posted

Mar 29, 2024

Stephanie Wankowicz, James Fraser

Comprehensive Encoding of Conformational and Compositional Protein Structural Ensembles through mmCIF Data Structure

10.26434/chemrxiv-2023-ggd1w-v3

Posted

Mar 29, 2024

Sayoni Sarkar, Atul Kumar Singh, Rohit Srivastava, Ajit R. Kulkarni

In situ O2-releasing quantum dot composites with enhanced radical scavenging behaviour, biosafety, and broadband UV shielding applications

10.26434/chemrxiv-2024-nd6dp-v2

Posted

Mar 29, 2024

Nicholas B. Hamilton, Steve Arns, Mee Shelley, Irene Bechis, John C. Shelley

Calculating Apparent pKa Values of Ionizable Lipids in Lipid Nanoparticles

10.26434/chemrxiv-2024-32z25-v2

Posted

Mar 29, 2024

Elisa Frezza, Damien Laage, Elise Duboué-Dijon

Molecular origin of distinct hydration dynamics in double helical DNA and RNA sequences

10.26434/chemrxiv-2024-sv55n-v2

Posted

Mar 29, 2024

Rohan Pokratath, Kumara Cordero-Edwards, Maryame Bina, Simon Billinge, Jonathan De Roo

Local Orthorhombic Phase in Zirconium Oxide Nanocrystals: Insights from X-ray Pair Distribution Function Analysis

10.26434/chemrxiv-2024-9cvv0

Posted

Mar 29, 2024

Nathan Wagner, Wei-Chien Tang, Jonathan Wagner, Binh Nguyen, Jamie Lam, Skyler Gibbons-Stovall, Andrea Matias, Stephenie Martinez, Tristhan Trieu-Tran, Garrit Clabaugh, Christine Navarro, Ibrahim Abboud, Francis Flores, Kenneth Nicholas, Alex John

Molybdenum Catalysts based on Salan Ligands for the Deoxydehydration Reaction

10.26434/chemrxiv-2024-k94kx

Posted

Mar 29, 2024

Natalia E. Powers-Riggs, Benedikt O. Birgisson, Sumana Raj, Elisa Biasin, Philipp Lenzen, Diana Bregenholt Zederkof, Morten Haubro, Dagrún K. V. Tveiten, Robert Hartsock, Tim B. van Driel, Kristjan Kunnus, Matthieu Chollet, Joseph Robinson, Silke Nelson, Ruaridh Forbes, Kristoffer Haldrup, Kasper Steen Pedersen, Gianluca Levi, Asmus Ougaard Dohn, Hannes Jónsson, Klaus Braagaard Møller, Adi Natan, Martin Meedom Nielsen, Kelly Gaffney

Characterization of deformational isomerization potential and interconversion dynamics with ultrafast x-ray solution scattering

10.26434/chemrxiv-2024-xcdr8

Posted

Mar 29, 2024

Peiguan Sun, Meredith Pomfret, Matthew Elardo, Progyateg Chakma, Sheila Keating, Chuqiao Chen, Yunze Wu, Rowina Bell, Stuart Rowan, Matthew Golder

Molecular Ball Joints: Mechanochemical Perturbation of Bullvalene Hardy-Cope Rearrangements in Polymer Networks

10.26434/chemrxiv-2024-s9td8

Posted

Mar 29, 2024

Maximilian Beckers, Dimitar Yonchev, Sandrine Desrayaud, Grégori Gerebtzoff, Raquel Rodríguez-Pérez

DeepCt: Predicting pharmacokinetic concentration-time curves and compartmental models from chemical structure using deep learning

10.26434/chemrxiv-2024-vg9h7

Posted

Mar 29, 2024

Ridho Asra, Ana P.R. Povinelli, Gabriel Zazeri, Alan M. Jones

Computational Predictive and Electrochemical Detection of Metabolites (CP-EDM) of Piperine

10.26434/chemrxiv-2024-4lt9w

Posted

Mar 29, 2024

Takuya Omine, Fumitaka Ishiwari, Taehyun Won, Naoya Aizawa, Youhei Takeda, Yumi Yakiyama, Tadashi Mori, Takashi Hirose, Ken-ichi Nakayama, Akinori Saeki

C3-Chiral truxenes showing high circularly polarized fluorescence and phosphorescence properties based on symmetry-forbidden transition

10.26434/chemrxiv-2024-m8drx

Posted

Mar 29, 2024

Ajay Piriya Vijaya Kumar Saroja, Yupei Han, Charlie Nason, Gopinathan Sankar, Yi Lu, Henry Tinker, Andrew Stewart, Veronica Celorrio, Min Zhou, Jiayan Luo, Yang Xu

Cationic and anionic dual redox activity of MoS2 for electrochemical potassium storage

10.26434/chemrxiv-2024-gtwdx

Posted

Mar 29, 2024

Charlotte Bocquelet, Nathan Rougier, Huu-Nghia Le, Laurent Veyre, Chloe Thieuleux, Roberto Melzi, Armin Purea, Daniel Banks, James Kempf, Quentin Stern, Ewoud Vaneeckhaute, Sami Jannin

Boosting 1H and 13C NMR signals by orders of magnitude on a bench

10.26434/chemrxiv-2024-3nlnd

Posted

Mar 29, 2024

Hrishit Banerjee, Clare P. Grey, Andrew J. Morris

The stability and redox mechanisms of Ni-rich NMC cathodes: Insights from first-principles many-body calculations

10.26434/chemrxiv-2024-bjzbt

Posted

Mar 29, 2024

Samir F. Matar, Vladimir L. Solozhenko

Novel tetragonal boron pnictides BX (X = N, P, As, Sb, Bi) with square B2X2 motifs from crystal chemistry and first principles

10.26434/chemrxiv-2024-lbxqn

Posted

Mar 29, 2024

Predicting Spin States of Iron Porphyrins with DFT Methods Including Crystal Packing Effects and Thermodynamic Corrections

Mariusz Radon

10.26434/chemrxiv-2024-r0b0v-v2

Posted

Mar 29, 2024

Metzli Hernandez Marchena, Elisa Lambert, Bojana Bogdanović, Fauzia Quadir, Carlos Neri-Cruz, Elisa Migliorini, Julien Gautrot

BMP-Binding Polysulfonate Brushes to Control Growth Factor Presentation and Regulate Matrix Remodelling

10.26434/chemrxiv-2024-3qtq8

Posted

Mar 29, 2024

Georg Wuitschik, Vera Jost, Torsten Schindler, Michal Jakubik

HTE OS: A High-Throughput Experimentation Workflow built from the Ground up

10.26434/chemrxiv-2024-c071p

Posted

Mar 29, 2024

Jason Calvin, Adam Sedlak, Amanda Brewer, Tierni Kaufman, Paul Alivisatos

Quantum Dot Size Dependence on Ligand Exchange Driving Forces and Insights into the Structure of the Solvated Ligand Shell

10.26434/chemrxiv-2024-nlpsf

Posted

Mar 29, 2024

Jiayue Sun, Birk Fritsch, Andreas Korner, Mehran Taherkhani, Chiwoo Park, Mei Wang, Andreas Hutzler, Taylor Woehl

Discovery of molecular intermediates and non-classical nanoparticle formation mechanisms by liquid phase electron microscopy and reaction throughput analysis

10.26434/chemrxiv-2024-r636h

Posted

Mar 29, 2024

Enrica Fontanova, Rosaria Ciriminna, Daria Talarico, Francesco Galiano, Alberto Figoli, Gianluca Di Profio, Raffaella Mancuso, Bartolo Gabriele, Giuseppe Angellotti, Giovanna Li Petri, Francesco Meneguzzo, Mario Pagliaro

CytroCell@PIL: a new Citrus nanocellulose-polymeric ionic liquid composite for enhanced anion exchange membrane alkaline water electrolysis

10.26434/chemrxiv-2024-q0xtq

Posted

Mar 29, 2024

Madeline R. Hennessy, Simone M. Creed, Anna M. Gutridge, Elizabeth S. Rhoda, Richard M. van Rijn, Andrew P. Riley

Discovery of Potent Kappa Opioid Receptor Agonists Derived from Akuammicine

10.26434/chemrxiv-2024-0jjpd

Posted

Mar 29, 2024

Jasper Tyler, Felix Schäfer, Huiling Shao, Colin Stein, Audrey Wong, Constantin Daniliuc, Ken Houk, Frank Glorius

Bicyclo[1.1.0]butyl Radical Cations: Synthesis and Application to [2π+2σ] Cycloaddition Reactions

10.26434/chemrxiv-2024-p2pvb

Posted

Mar 29, 2024

Arkaprava Banerjee, Kunal Roy

ARKA: A framework of dimensionality reduction for machine-learning classification modeling, risk assessment, and data gap-filling of sparse environmental toxicity data