Archive | ChemRxiv | Cambridge Open Engage

10.26434/chemrxiv-2023-ml9pj

Posted

Nov 01, 2023

Jozef Kozisek, Martin Breza, Lukas Bucinsky, Marek Fronc, Ingrid Jelemenska

Experimental electronic structure of copper complexes with biphenyldiimino dithioether – model of blue copper proteins

10.26434/chemrxiv-2023-c2jkx

Posted

Nov 01, 2023

Huidi Tian, Lei Wang, Rachel Hardy, Lina Kozhaya, Lindsey Placek, Elizabeth Fleming, Julia Oh, Derya Unutmaz, Xudong Yao

Bioassay-Driven, Fractionation-Empowered, Focused Metabolomics for Discovering Bacterial Activators of Aryl Hydrocarbon Receptor

10.26434/chemrxiv-2023-pzqqh

Posted

Nov 01, 2023

Shahjad Ali, Md. Ehesan Ali

Broken Edge Spin-Symmetry Induces Spin-polarized Current in Graphene Nanoribbon

10.26434/chemrxiv-2023-v2ntf-v2

Posted

Nov 01, 2023

Comparison of Machine-Learning and Classical Force Fields in Simulating the Solvation of Small Organic Molecules in Acetonitrile

Sangni Xun, Fang Liu

10.26434/chemrxiv-2023-sd4b2-v2

Posted

Nov 01, 2023

Zachary Redman, Jessica Begley, Isabel Hillestad, Brian DiMento, Patrick Tomco

Reactive oxygen species and chromophoric dissolved organic matter drive the aquatic photochemical pathways and photoproducts of 6PPD-Quinone under simulated high-latitude conditions

10.26434/chemrxiv-2023-0mnh8-v2

Posted

Nov 01, 2023

Zheng Yu, Nicholas Jackson

Fast and accurate modeling of thermoset fracture by active learning quantum-chemical bond scission

10.26434/chemrxiv-2023-6n2mq

Posted

Nov 01, 2023

George Degen, Syeda Tajin Ahmed, Parker Stow, Alison Butler, Roberto Andresen Eguiluz

Resilient wet adhesion of catechol analogs

10.26434/chemrxiv-2023-2hg7c

Posted

Nov 01, 2023

Shota Kino, Shusaku Ukai, Norihito Fukui, Rie Haruki, Reiji Kumai, Qian Wang, Satoshi Horike, Quan Manh Phung, Dage Sundholm, Hiroshi Shinokubo

A Double Bond Between Two Molecules

10.26434/chemrxiv-2023-2brcz

Posted

Nov 01, 2023

Brian Hu, Jingchen Zhai, Xiguang Qi, Xibing He, Junmei Wang

Toward Predicting Solubility of Arbitrary Solutes in Arbitrary Solvents. 1: Prediction of Density and Refractive Index Using Machine Learning Algorithms with correlation-group parallel feature analysis

10.26434/chemrxiv-2023-5dgm9

Posted

Nov 01, 2023

Biao Liu, Caixiang Liu, Xin Chai, Xinyu Fan, Tao Huang, Jianhua Zhan, Qinjun Zhu, Danyun Zeng, Zhou Gong, Yunhuang Yang, Zhou Xin, Bin Jiang, Xu Zhang, Maili Liu

Real-Time NMR-Based Drug Discovery to Identify Inhibitors against Fatty Acid Synthesis in Living Cancer Cells

10.26434/chemrxiv-2023-8vj0g

Posted

Nov 01, 2023

Insights into the Adsorption of Copper/Zinc Ions over Aged Polyethylene and Polyethylene Terephthalate Microplastics

Mengyu Ma, Feihu Li

10.26434/chemrxiv-2023-q52xg

Posted

Nov 01, 2023

Rowan Pilkington, Hannah Ross, Liselle Atkin, Daniel Priebbenow

Benzocyclobutanone Synthesis Exploiting Acylsilanes as Photofunctional Directing Groups

10.26434/chemrxiv-2023-9nt6c

Posted

Nov 01, 2023

Andrey Lvov, Lyubov Klimenko, Vasily Bykov, Stefan Hecht

Revisiting peri-aryloxyquinones: From a forgotten photochromic system to a promising tool for emerging applications

10.26434/chemrxiv-2023-ds47k

Posted

Nov 01, 2023

Vojtech Kundrat, Kristyna Bukvisova, Libor Novak, Lukas Prucha, Lothar Houben, Jakub Zalesak, Antonio Vukusic, David Holec, Reshef Tenne, Jiri Pinkas

W18O49 Nanowhiskers Decorating SiO2 Nanofibers: Lessons from in-situ SEM/TEM Growth to Large Scale Synthesis and Fundamental Structural Understanding

10.26434/chemrxiv-2023-tfmbz

Posted

Nov 01, 2023

Amit Biswas, Simon Kolb, Sebastian Röttger, Arpan Das, Lukas J. Patalag, Swagata Sil, Subir Maji, Soumi Chakrabarty, Anup Bhunia, Daniel B. Werz, Swadhin K. Mandal

Triple-photoinduced electron transfer (tri-PET) catalysis for activation of super strong bonds

10.26434/chemrxiv-2023-23g3r

Posted

Nov 01, 2023

Ambroise de Izarra, François-Xavier Coudert, Alain Fuchs, Anne Boutin

Molecular Simulation of the Impact of Defects on Electrolyte Intrusion in Zeolites

10.26434/chemrxiv-2023-jd03x

Posted

Nov 01, 2023

Jordan Potts, Akhil Jain, David Amabilino, Lluïsa Pérez-García, Frankie Rawson

Electrochemical Analysis of Gold Nanoparticles Multifunctionalised with Cytochrome c and a Zinc Porphyrin

10.26434/chemrxiv-2023-rsrwv

Posted

Nov 01, 2023

Lucienne Nouchikian, David Fernandez-Martinez, Pierre-Yves Renard, Cyrille Sabot, Guillaume Duménil, Martial Rey, Julia Chamot-Rooke

Don’t Waste Time – Ensure Success in Your Cross-Linking Mass Spectrometry Experiments Before You Begin

10.26434/chemrxiv-2023-qjr5z

Posted

Nov 01, 2023

Anna Yucknovsky, Nadav Amdursky

A dual photobase system for directing the pathway of pH-sensitive chemical reactions with light

10.26434/chemrxiv-2023-qbmm5

Posted

Nov 01, 2023

Viktoria A. Ikonnikova, Cristina Cheibas, Oscar Gayraud, Alexandra E. Bosnidou, Nicolas Casaretto, Gilles Frison, Bastien Nay

Tandem Hock and Friedel-Crafts reactions allowing an expedient synthesis of a cyclolignan-type scaffold

10.26434/chemrxiv-2023-lcvmj

Posted

Nov 01, 2023

Abzer K. Pakkir Shah, Axel Walter, Filip Ottosson, Francesco Russo, Marcelo Navarro-Díaz, Judith Boldt, Jarmo-Charles Kalinski, Eftychia E. Kontou, James Elofson, Alexandros Polyzois, Carolina González-Marín, Shane Farrell, Marie R. Aggerbeck, Thapanee Pruksatrakul, Nathan Chan, Yunshu Wang, Magdalena Pöchhacker, Corinna Brungs, Beatriz Cámara, Andrés M. Caraballo-Rodríguez, Andres Cumsille, Fernanda de Oliveira, Kai Dührkop, Yasin El Abiead, Christian Geibel, Lana G. Graves, Martin Hansen, Steffen Heuckeroth, Simon Knoblauch, Anastasiia Kostenko, Mirte CM. Kuijpers, Kevin Mildau, Stilianos Papadopoulos Lambidis, Paulo Wender Portal Gomes, Tilman Schramm, Karoline Steuer-Lodd, Paolo Stincone, Sibgha Tayyab, Giovanni Andrea Vitale, Berenike C. Wagner, Shipei Xing, Marquis T. Yazzie, Simone Zuffa, Martinus de Kruijff, Christine Beemelmanns, Hannes Link, Christoph Mayer, Justin JJ van der Hooft, Tito Damiani, Tomáš Pluskal, Pieter C. Dorrestein, Jan Stanstrup, Robin Schmid, Mingxun Wang, Allegra T. Aron, Madeleine Ernst, Daniel Petras

The Hitchhiker’s Guide to Statistical Analysis of Feature-based Molecular Networks from Non-Targeted Metabolomics Data

10.26434/chemrxiv-2023-wwbt0

Posted

Nov 01, 2023

Yuval Gilad Barzilay, Anna Yucknovsky, Nadav Amdursky

Manipulating the electronic properties and structure of MoO3 nanosheets with light via an excited-state proton transfer mechanism

10.26434/chemrxiv-2023-rdkn3

Posted

Nov 01, 2023

Ken Jenewein, Luca Torresi, Navid Haghmoradi, Attila Kormányos, Pascal Friederich, Serhiy Cherevko

Navigating the Unkown With AI: Multiobjective Bayesian Optimization of Non-Noble Acidic OER Catalysts

10.26434/chemrxiv-2023-0509z

Posted

Nov 01, 2023

Casey Bloomquist, Melisa Dogan, James Harris, Benjamin Herzog, William Tenn, Eray Aydil, Miguel Modestino

Understanding the effects of forced and bubble-induced convection in transport-limited organic electrosynthesis

10.26434/chemrxiv-2023-73tl7

Posted

Nov 01, 2023

Nianhan Tian, Benjamin Comer, Andrew Medford

Screening and discovery of metal compound active sites for strong and selective adsorption of N2 in air

10.26434/chemrxiv-2023-rwvkk

Posted

Nov 01, 2023

Sai Mahit Vadaddi, Qiyuan Zhao, Brett M Savoie

Graph to Activation Energy Models Easily Reach Irreducible Errors but Show Limited Transferability

10.26434/chemrxiv-2023-tdl2v

Posted

Nov 01, 2023

Haley Robertson, Mallory Fujiwara, Allegra Liberman-Martin

Group 14 Metallocene Catalysts for Carbonyl Hydroboration and Cyanosilylation

10.26434/chemrxiv-2023-svjfl

Posted

Nov 01, 2023

Raul Losantos, Giacomo Prampolini, Antonio Monari

A Portrait of the Chromophore as a Young System. Quantum-Derived Force Field Unraveling Solvent Reorganization Upon Optical Excitation of Cyclocurcumin Derivatives

10.26434/chemrxiv-2023-tlztb

Posted

Nov 01, 2023

Rakesh Mondal, Nicolas Jacob, Maxime Devuyst, Mathilde Quertenmont, Gleb Averochkin, Stav Deri, Lior Galmidi, Daniel Gordon-Levitan, Moran Feller, Julien C. Vantourout, Pierre- Georges Echeverria, Samer Gnaim

Electro-Oxidative Platform for Nucleophilic α-Functionalization of Ketones

10.26434/chemrxiv-2023-gq3ln

Posted

Nov 01, 2023

Dominic Gardner, Matthew James, Sophie Wright, Jacob Williams, Olivia Baldwin, Tom Ball, Emily Cooper, Catherine Monk, Elizabeth Driscoll, Peter Slater

Feeling blue: utilising cation ordering to engineer the colour of apatite pigments

10.26434/chemrxiv-2023-spq6s

Posted

Nov 01, 2023

Nam Vu, Daniel Mejia-Rodriguez, Nicholas Bauman, Ajay Panyala, Erdal Mutlu, Niranjan Govind, Jonathan Foley

Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory

10.26434/chemrxiv-2023-kbhcv

Posted

Nov 01, 2023

Hillary M. H. Nguyen, David C. Thomas, Marie A. Hart, Kaila R. Steenback, Jeffrey N. Levy, Andrew McNally

Synthesis of 15N-Pyridines and Higher Mass Isotopologs via Zincke Imine Intermediates

10.26434/chemrxiv-2023-v4hx2

Posted

Nov 02, 2023

Etienne Palos, Alessandro Caruso, Francesco Paesani

Consistent Density Functional Theory-Based Description of Ion Hydration Through Density-Corrected Many-Body Representations

10.26434/chemrxiv-2023-vp6ns-v3

Posted

Nov 02, 2023

Kateryna Prysiazhniuk, Oleksandr Datsenko, Oleksandr Polishchuk, Stanislav Shulha, Oleh Shablykin, Liza Nikandrova, Kateryna Horbatok, Iryna Bodenchuk, Petro Borysko, Dmytro Shepilov, Iryna Pishel, Vladimir Kubyshkin, Pavel Mykhailiuk

Spiro[3.3]heptane as a Non-collinear Benzene Bioisostere

10.26434/chemrxiv-2023-djc05-v2

Posted

Nov 02, 2023

Tu-Nan Gao, Si Huang, Rick Nooijen, Yumei Zhu, Gabriele Kociok-Köhn, Tobias Stuerzer, Guanna Li, Gert Salentijn, Bo Chen, Harry Bitter, Fedor M. Miloserdov, Han Zuilhof

Rim-based binding of perfluorinated acids to pillararenes purifies water

10.26434/chemrxiv-2023-3z321

Posted

Nov 02, 2023

Michael Nicolaou, Hans Senn, Emma Gibson, Laia Vilà-Nadal

IR of Vanillin: A classic study with a twist

10.26434/chemrxiv-2023-72r06-v2

Posted

Nov 02, 2023

Anwar Hussain, Jason Kingsbury, Yu Kawamata, Maya Natarajan

Synthesis and Chemistry of 5,6,7,8-Tetrahydro-4H-Pyrazolo[1,5-a] [1,4]Diazepine-2-Carboxylates.

10.26434/chemrxiv-2023-125r5

Posted

Nov 02, 2023

Chang Liu, Magan Powell, Guodong Rao, R. David Britt, Jonathan Rittle

Bioinformatic Discovery of a Cambialistic Monooxygenase

10.26434/chemrxiv-2023-5tjg0-v2

Posted

Nov 02, 2023

Bharat Shrimant, Tanmay Kulkarni, Mahmudul Hasan, Charles Arnold, Nazimuddin Khan, Abhishek Mondal, Christopher Arges

Desalting plasma protein solutions by membrane capacitive deionization

10.26434/chemrxiv-2023-s4bcm

Posted

Nov 02, 2023

Martin Amezcua, Jeffry Setiadi, David L. Mobley

The SAMPL9 Host-Guest Blind Challenge: An Overview of Binding Free Energy Predictive Accuracy

10.26434/chemrxiv-2023-nv011

Posted

Nov 02, 2023

Soumyadipa Das, Souvik Mandal, Santanu Malakar, Thomas J. Emge, Alan S. Goldman

Bis(N-xylyl-imino)phenyl “NCN” Iridium Pincer Complexes. Thermodynamics of Ligand Binding and C-C Bond Cleavage

10.26434/chemrxiv-2023-r4jt6

Posted

Nov 02, 2023

Argha Saha, Monojit Roy, Shyamali Maji, Gourav Rana, Anindya Datta, Debabrata Maiti, Debashis Adhikari

Three photon absorbing photocatalyst enabled defluorinative amination of fluoroarenes

10.26434/chemrxiv-2023-j4glq

Posted

Nov 02, 2023

Samantha Bruffy, Anthony Meza, Jordi Soler, Tyler Doyon, Seth Young, Jooyeon Lim, Kathryn Huseth, Marc Garcia-Borràs, Andrew Buller

Biocatalytic asymmetric aldol addition into unactivated ketones

10.26434/chemrxiv-2023-2v3cq

Posted

Nov 02, 2023

Ronan Gleeson, Patrick A. Aggelund, Frederik C. Østergaard, Kasper F. Schaltz, Stephan P. A. Sauer

Exploring Alternate Methods to High-Level Vibrational Correction Calculations of NMR Spin-Spin Coupling Constants

10.26434/chemrxiv-2023-jj5jl

Posted

Nov 02, 2023

Nicholas Turner, Matthew Willmott, William Finnigan, William Birmingham, Rachel Heath, Sasha Derrington, Christian Schnepel, Martin Hayes, Peter Smith, Francesco Falcioni

A biocatalytic platform for the synthesis of 2′-functionalized nucleoside analogues

10.26434/chemrxiv-2023-26t6z

Posted

Nov 02, 2023

Jiarong Wu, Lasse Kreimendahl, Suyuan Tao, Olga Anhalt, Jake Greenfield

Photoswitchable Imines: Aryliminopyrazoles Quantitatively Convert to Long-Lived Z-Isomers with Visible Light

10.26434/chemrxiv-2023-wbpxb

Posted

Nov 02, 2023

Suman Debnath, Shoba Laxmi, Olivia McCubbin Stepanic, Sebastian Quek, Maurice van Gastel, Serena DeBeer, Tobias Krämer, Jason England

A Four-Coordinate End-On Superoxocopper(II) Complex: Probing the Link Between Coordination Number and Reactivity.

10.26434/chemrxiv-2023-vdwj5

Posted

Nov 02, 2023

Cheng Chen, Zhi-Dong Chang, Yong-Kang Guo, Yan-Bo Huang, Xiao-Ye Wang

BN-Isosteres of Nonacene with Antiaromatic B2C4 and N2C4 Heterocycles: Synthesis and Strong Luminescence

10.26434/chemrxiv-2023-6d6d6

Posted

Nov 03, 2023

C. Christopher Almquist, Thayalan Rajeshkumar, H. D. A. Chathumal Jayaweera, Nicole Removski, Wen Zhou, Benjamin Gelfand, Warren Piers, Laurent Maron

Oxidation-Induced Ambiphilicity Triggers N-N Bond Formation and Dinitrogen Release in Octahedral Terminal Molybdenum (V) Nitrido Complexes

10.26434/chemrxiv-2023-pptp2

Posted

Nov 03, 2023

Deepak Deepak, Valentina Corvaglia, Jiaojiao Wu, Lars Allmendinger, Ivan Huc

DNA Mimic Foldamer Recognition of a Chromosomal Protein

10.26434/chemrxiv-2023-9wnb8

Posted

Nov 03, 2023

Aaron Nessler, Okimasa Okada, Yuya Kinoshita, Koki Nishimura, Hiroomi Nagata, Kaori Fukuzawa, Etsuo Yonemochi, Michael Schnieders

Crystal Polymorph Search in the NPT Ensemble via a Deposition/Sublimation Alchemical Path

10.26434/chemrxiv-2023-cl0c5

Posted

Nov 03, 2023

Hannah Blackwood, Annalise Walker, David Johnson

Synthesizing Amorphous Precursors Through Control of Local Composition

10.26434/chemrxiv-2023-3818h

Posted

Nov 03, 2023

Fabio Cortes Rodriguez, Gianfranco Frattini, Fernando Teixeira Pinto Meireless, Danae Terrien, Sergio Cruz-Leon, Matteo Dal Peraro, Eva Schier, Diego Moreno, Luciano Abriata

MolecularWebXR: Multiuser discussions about chemistry and biology in immersive and inclusive VR

10.26434/chemrxiv-2023-1dmql

Posted

Nov 03, 2023

Nicolaj Kofod, Margrete Juel Henrichsen, Thomas Just Sørensen

Mapping the Distribution of Electronic States within the 5D4 and 7F6 Levels of Tb3+ Complexes with Optical Spectroscopy

10.26434/chemrxiv-2023-c3qf2

Posted

Nov 03, 2023

Gbenga Dairo, Matthew Ward, Mette Soendergaard, John Determan

Compounds from Morchella esculenta as Potential Inhibitors of RNA-Binding Protein La in Ovarian Cancer: A Molecular Modeling and Quantum Mechanics Approach

10.26434/chemrxiv-2023-g2v34

Posted

Nov 03, 2023

Dealing with induced fit, conformational selection and secondary poses in molecular dynamics simulations for reliable free energy predictions

Piero Procacci

10.26434/chemrxiv-2023-13v9t-v2

Posted

Nov 03, 2023

Alexander Quinn, Katelyn Ripley, Nicholas Matteucci, Bertrand Neyhouse, Chloe Brown, William Woltmann, Fikile Brushett

Elucidating the effects of temperature on nonaqueous redox flow cell cycling performance

10.26434/chemrxiv-2023-r72sm-v2

Posted

Nov 03, 2023

Peter Cardew, Peter Hillis

Reducing Organics and its Water Quality Impact

10.26434/chemrxiv-2023-cdg6b-v2

Posted

Nov 03, 2023

Golam Haider, Bazlul Karim, Jan Plšek, Michele Gastaldo, Martin Kalbac

Highly Efficient Bulk-Crystal-Sized Exfoliation of 2D Materials under Ultra-High Vacuum

10.26434/chemrxiv-2023-gv3j7

Posted

Nov 03, 2023

Xing-Wang Han, Xun Zhang, Youyun Zhou, Aizezi Maimaitiming, Xiu-Li Sun, Yanshan Gao, Peizhi Li, Boyu Zhu, Eugene Y.-X. Chen, Xiaokang Kuang, Yong Tang

Circular olefin copolymers made de novo from ethylene and α-olefins

10.26434/chemrxiv-2023-9w7gf

Posted

Nov 03, 2023

Yusei Hisata, Takashi Washio, Shinobu Takizawa, Sensuke Ogoshi, Yoichi Hoshimoto

In-Silico-Assisted Derivatization of Triarylboranes for the Catalytic Reductive Functionalization of Amino Acids with H2

10.26434/chemrxiv-2023-3mwbd

Posted

Nov 03, 2023

Anna Duncan, Ya Gao, Evert Haanappel, Wonpil Im, Matthieu Chavent

Recent advances in modeling membrane beta-barrel proteins using molecular dynamics simulations: from their lipid environments to their assemblies

10.26434/chemrxiv-2023-mfc5k

Posted

Nov 03, 2023

Paul Schweng, Changxia Li, Patrick Guggenberger, Freddy Kleitz, Robert Woodward

A sulfonated covalent organic framework for atmospheric water harvesting

10.26434/chemrxiv-2023-mlmlv

Posted

Nov 03, 2023

ANUPAMA SHARMA, Vishal Kumar, Sudip Chakraborty

Micro-Solvation of Propofol in Propylene Glycol-Water Binary Mixtures: Molecular Dynamics Simulation Studies

10.26434/chemrxiv-2023-tg83z

Posted

Nov 03, 2023

Marta Pasquini, Marco Stenta

LinChemIn: Route Arithmetic — Operations on Digital Synthetic Routes

10.26434/chemrxiv-2023-g84vw

Posted

Nov 03, 2023

Qingyang Xu, Jianyu Zhang, Jing Zhi Sun, Haoke Zhang, Ben Zhong Tang

Ultra-strong through-space conjugation enabled by robust molecular skeleton and flexible aggregate

10.26434/chemrxiv-2023-pj5cn

Posted

Nov 03, 2023

Alexandra Schindl, M. Lawrence Hagen, Christof M. Jäger, Andrew C. Warden, Mischa Zelzer, Thorsten Allers, Anna K. Croft

Ion-combination specific effects driving enzymatic activity of halophilic Alcohol Dehydrogenase 2 from Haloferax volcanii in aqueous ionic liquid solvent mixtures

10.26434/chemrxiv-2023-l4psd

Posted

Nov 03, 2023

Juntao Sun, Yiyao Hu, Chen-Xi Liao, Wen-Ji He, Quynh Wong, Keary Engle

Dual Catalytic C(sp2)–H Activation of Azaheterocycles towards C–N Atropisomers

10.26434/chemrxiv-2023-nlvw0

Posted

Nov 03, 2023

Anja Massolle, Jakob Schneider, Jan Meyer, Christoph Loschen

Computer Aided Recipe Design: Optimization of Polydisperse Chemical Mixtures using Molecular Descriptors

10.26434/chemrxiv-2023-k79f8-v2

Posted

Nov 03, 2023

Ritums Cepitis, Vladislav Ivaništšev, Jan Rossmeisl, Nadezda Kongi

Geometry-adaptive catalysts for elevating towards the ideal oxygen electrocatalysis

10.26434/chemrxiv-2023-g63m2-v2

Posted

Nov 03, 2023

David Harding-Larsen, Christian Degnbol Madsen, David Teze, Tiia Kittilä, Mads Rosander Langhorn, Hani Gharabli, Mandy Hobusch, Felipe Mejia Otalvaro, Onur Kırtel, Gonzalo Nahuel Bidart, Stanislav Mazurenko, Evelyn Travnik, Ditte Hededam Welner

GASP: A pan-specific predictor of family 1 glycosyltransferase specificity enabled by a pipeline for substrate feature generation and large-scale experimental screening

10.26434/chemrxiv-2023-pr9ck

Posted

Nov 03, 2023

Conducting Polymers in Biosensing: a review

Arnab Bhattacharyya

10.26434/chemrxiv-2023-chqz1

Posted

Nov 03, 2023

Simon Rufer, Michael Nitzsche, Sanjay Garimella, Jack Lake, Kripa K. Varanasi

Hierarchically Conductive Electrodes Unlock Stable and Scalable CO2 Electrolysis

10.26434/chemrxiv-2023-c2zz0

Posted

Nov 03, 2023

So-Yeon Ham, Elias Sebti, Ashley Cronk, Tyler Pennebaker, Grayson Deysher, Yu-Ting Chen, Jin An Sam Oh, Jeong Beom Lee, Min Sang Song, Phillip Ridley, Darren H. S. Tan, Raphaële J. Clément, Jihyun Jang, Ying Shirley Meng

Overcoming The Low Initial Coulombic Efficiency of Si Anodes Through Prelithiation in All-solid-state Batteries

10.26434/chemrxiv-2023-t6xm5

Posted

Nov 03, 2023

Prerana Carter, Ting-Han Lee, Peter M. Meyer, Dhananjay Dileep, Nickolas L. Chalgren, Sohaima Sohaima, Michael J. Forrester, Brent H. Shanks, Jean-Philippe Tessonnier, Eric W. Cochran

Multifunctional Biobased Comonomers for Flame-Retardant Polyamides with Superior Mechanical Properties

10.26434/chemrxiv-2023-nnww9

Posted

Nov 03, 2023

Suryakamal Sarma, Neha Thakur, Nidhi Varshney, Hem Chandra Jha, Tridib K. Sarma

Physically Crosslinked “All Nucleic” Biomass DNA Hydrogel for Controlled Drug Delivery

10.26434/chemrxiv-2023-ndg36

Posted

Nov 03, 2023

Zi-Qi Li, Turki Alturaifi, Matthew Joannou, Peng Liu, Keary Engle

Hemilabile Quinone Ligands Enable Nickel-Catalyzed C−S(Alkyl) Bond Formation in the Carbosulfenylation of Unactivated Alkenes

10.26434/chemrxiv-2023-ft0bn

Posted

Nov 03, 2023

Moriah Jospe-Kaufman, Efrat Ben-Zeev, Shmuel Carmeli, Micha Fridman

Reshaping Echinocandin Antifungal Drugs to Circumvent Glucan Synthase Point Mutation-Mediated Resistance

10.26434/chemrxiv-2023-tcnvf

Posted

Nov 03, 2023

Natacha Gillet, Laleh Allahkaram, Elise Dumont

Capturing Histone Tails Motion using all-atom Replica-Exchange with Solute Tempering (REST2) Simulations

10.26434/chemrxiv-2023-n79z2

Posted

Nov 03, 2023

David Hunger, Simon Suhr, Valentin Bayer, Uta Albold, Biprajit Sarkar, Joris van Slageren

Precursor molecules for cobalt(II) single molecule magnets – Synthesis and magnetic properties

10.26434/chemrxiv-2023-c5jn8

Posted

Nov 03, 2023

Carmen Lorena Manzanares Palenzuela, Dahnan Spurling, Alan Szalai, Tim Schröder, Valeria Nicolosi, Philip Tinnefeld

MXene-induced nonradiative energy transfer

10.26434/chemrxiv-2023-r54g8

Posted

Nov 06, 2023

Haitao Chen, Robert Bird, DaSheng Wang, Leilani Lotti Diaz, Kavita Iyer, Gary Gustafson, Junko Kato-Weinstein, Qiongqiong Zhou

A Perspective on Covalent Inhibitors: Research and Development Trends of Warheads and Targets

10.26434/chemrxiv-2023-wf79n-v2

Posted

Nov 06, 2023

Yun Hu, Rachel Spiegelhoff, Ken Lee, Ilia Guzei, Jennifer Schomaker

A new synthetic strategy towards S, N, and O-heterocyclooctynes facilitates bioconjugation using multifunctional handles

10.26434/chemrxiv-2023-n12cd

Posted

Nov 06, 2023

Callum Begg, Mark Walsh, Joseph Phelps, Emma Wolpert, Emanuella Fiandra, Emma Winful, Abby Haworth, Dmitry Yufit, Karen Johnston, Clare Mahon, Kim Jelfs, Matthew Kitching

Selective Recognition of Quaternary Ammonium Cations

10.26434/chemrxiv-2023-0bbgm

Posted

Nov 06, 2023

Seongjoo Jung, Cristina Pizzolitto, Pierdomenico Biasi, Paul J. Dauenhauer, Turan Birol

Programmable Catalysis by Support Polarization: Elucidating and Breaking Scaling Relations

10.26434/chemrxiv-2023-d9ngz-v2

Posted

Nov 06, 2023

Mijael Espinoza Gil, Octavio Loera-Corral, Rosa Olivia Cañizares-Villanueva, Ricardo Aguilar-López, Maria del Carmen Montes-Horcasitas

A critical review of challenges and advances to produce 2G biodiesel with oleaginous microorganisms and lignocellulose.

10.26434/chemrxiv-2023-jfccx-v2

Posted

Nov 06, 2023

Ambroise de Izarra, François-Xavier Coudert, Alain H. Fuchs, Anne Boutin

Predictive Thermodynamic Model for Intrusion of Electrolyte Aqueous Solutions in Nanoporous Materials

10.26434/chemrxiv-2023-k1q81-v2

Posted

Nov 06, 2023

Marie L. Matos-Hernández, Robert Samples, Grayce Dyer, Victoria Casimir-Montan, Chris A. Morales-Colón, Joseph Salvino, Luis J. Montaner, Joel Cassel, Troy Messick, Ian Tietjen, Eduardo J. Caro-Díaz

Metabolomic Analysis and SARS-CoV-2 Antiviral Screening of Marine Cyanobacterial Library Identify Jobosnoic Acid, an Unreported Virus-selective Fatty Acid Inhibitor.

10.26434/chemrxiv-2023-212sc

Posted

Nov 06, 2023

Josh Smith, Sara Carillo, Aditya Kulkarni, Erin Redman, Kate Yu, Jonathan Bones

Rapid Characterization of Adeno-Associated Virus (AAV) Capsid Proteins using Microchip ZipChip CE-MS

10.26434/chemrxiv-2023-ttf30

Posted

Nov 06, 2023

Michael Toriyama, G. Jeffrey Snyder

Are Topological Insulators Promising Thermoelectrics?

10.26434/chemrxiv-2023-3nvl3

Posted

Nov 06, 2023

Basudev Maity, Mitsuo Shoji, Fangjia Luo, Takanori Nakane, Satoshi Abe, Shigeki Owada, Jungmin Kang, Kensuke Tono, Rie Tanaka, Thuc Toan Pham, Mariko Kojima, Yuki Hishikawa, Junko Tanaka, Jiaxin Tian, Hiroki Noya, Yuto Nakasuji, Asuka Asanuma, Xinchen Yao, So Iwata, Yasuteru Shigeta, Eriko Nango, Takafumi Ueno

Real-time observation of a metal complex-driven reaction intermediate using a porous protein crystal and serial femtosecond crystallography

10.26434/chemrxiv-2023-f5xxd

Posted

Nov 06, 2023

Nicole Hanania, Nadim Eghbarieh, Ahmad Masarwa

PolyBorylated Alkenes as Energy-Transfer Reactive Groups for the Generation of polyBorylated Biradicals: Access to Multi-Borylated Cyclobutanes Combined with 1,5-HAT Event

10.26434/chemrxiv-2023-7l062

Posted

Nov 06, 2023

Hannes Loeffler, Jiazhen He, Alessandro Tibo, Jon Paul Janet, Alexey Voronov, Lewis Mervin, Ola Engkvist

REINVENT4: Modern AI–Driven Generative Molecule Design

10.26434/chemrxiv-2023-xt65x

Posted

Nov 06, 2023

Errikos Kounalis, Dylan van Tongeren, Stanislav Melnikov, Martin Lutz, Daniel L. J. Broere

Pendulum‐like Hemilability in a Ti‐based Frustrated Lewis Trio

10.26434/chemrxiv-2023-vrdv6

Posted

Nov 06, 2023

Piero Gasparotto, Luis Barba, Hans-Christian Stadler, Greta Assmann, Henrique Mendonça, Alun Ashton, Markus Janousch, Filip Leonarski, Benjamı́n Béjar

TORO Indexer: A PyTorch-Based Indexing Algorithm for kHz Serial Crystallography

10.26434/chemrxiv-2023-wnm9n

Posted

Nov 06, 2023

Xing Han, Zihui Zhou, Kaiyu Wang, Zhiling Zheng, S. Ephraim Neumann, Tianqiong Ma, Omar Yaghi

Crystalline Polyphenylene Covalent Organic Frameworks

10.26434/chemrxiv-2023-f8bl7

Posted

Nov 06, 2023

Sunanda Panda, Anakuthil Anoop

Potential Prebiotic Pathways in Titan’s Atmosphere: A Computational Exploration of HCN and NH3 Reactions

10.26434/chemrxiv-2023-kk1p9

Posted

Nov 06, 2023

Xiaoting Xue, Helena Persson, Lei Ye

Polydopamine functionalized dendritic fibrous silica nanoparticles as a generic platform for nucleic acid-based biosensing

10.26434/chemrxiv-2023-wlhjl

Posted

Nov 06, 2023

Victor Mayerhofer, Martina Lippolis, Christopher Teskey

Dual-Catalysed Intermolecular Reductive Coupling of Dienes and Ketones

10.26434/chemrxiv-2023-43tzg-v2

Posted

Nov 06, 2023

Sarah Buzsaki, Savannah Mason, Padmanabha Kattamuri, Juan Serviano, Dinora Rodriguez, Conner Wilson, Drew Hood, Jonathan Ellefsen, Yen-Chu Lu, Jolie Kan, Julian West, Scott Miller, Patrick Holland

Fe/Thiol Cooperative HAT Olefin Hydrogenation: Mechanistic Insights that Inform Enantioselective Catalysis

10.26434/chemrxiv-2023-b9zdf

Posted

Nov 06, 2023

Sanika Dolas, Gaurav Sharma

Exploring the Mechanism of the Envelope Protein of SARS-CoV-2: A Molecular Dynamics Study

10.26434/chemrxiv-2023-jxp64

Posted

Nov 06, 2023

Kaiwen Mou, Fancheng Meng, Zixing Zhang, Xiaomeng Li, Mengqi Li, Yang Jiao, Zhiheng Wang, Bai Xue, Fan Zhang

cis-Azo-Promoted Construction of Vinylene-Linked Covalent Organic Frameworks with Exceptional Capability of Stepwise Water Harvesting

10.26434/chemrxiv-2023-0ths1

Posted

Nov 06, 2023

Veerupaksh Singla, Qiyuan Zhao, Brett Savoie

Learning Stability Scores from Computationally Generated Kinetic Data

10.26434/chemrxiv-2023-0pjxv

Posted

Nov 06, 2023

Wancheng Zhao, Elizabeth C Thomas, Debkumar Debnath, Faith Scott, Frederic Mentink-Vigier, John R. White, Robert L. Cook, Tuo Wang

Chronological Molecular Fingerprint of Wetland Soil by Sensitivity-Enhanced Solid-State NMR

10.26434/chemrxiv-2023-p4rvg

Posted

Nov 06, 2023

Model-Independent Statistical Averages of the Hydrodynamic Radius via Dynamic Light Scattering

Sandor Balog

10.26434/chemrxiv-2023-580rb

Posted

Nov 06, 2023

Amanda Ackroyd, Leah Gajecki, Athan Gogoulis, Jack Smart, Allen Oliver, Scott McIndoe, David Berg

A Large-cavity Diborate Clathrochelate with Potential Application as a Delivery Vehicle for Large Metal Ions in Nuclear Medicine

10.26434/chemrxiv-2023-k1zv3

Posted

Nov 07, 2023

Marlisa M. Hagemann, Erna K Wieduwilt, Erik Donovan Hedegård

Understanding the initial events of the oxidative damage and protection mechanisms of the AA9 lytic polysaccharide monooxygenase family

10.26434/chemrxiv-2023-dj4hz

Posted

Nov 07, 2023

Puneet Kumar, Rupali Choudhary, Gurleen Kour, Zabeer Ahmed, Jasha Momo H. Anal

Anti-inflammatory Activity of Indole and Amide Derivatives of Ursolic Acid: Design, Synthesis, and Docking Studies

10.26434/chemrxiv-2023-30d1n

Posted

Nov 07, 2023

Martin Kutzschbach, Johannes Glodny

LA-ICP-MS/MS-based Rb-Sr isotope mapping for geochronology

10.26434/chemrxiv-2023-273lw-v2

Posted

Nov 07, 2023

Lucie Stetten, Ralf Kägi, Thilo Hofmann, Frank von der Kammer

Depth-dependent Transformation of ZnO and Ag Nanoparticles in Sulfate-reducing Sediments Tracked using Scanning Transmission Electron Microscopy

10.26434/chemrxiv-2023-wvcr6-v3

Posted

Nov 07, 2023

Jonas Schaab, Peter Djurovich, Mark Thompson

Two coordinate, monovalent copper complexes as chromophores and luminophores

10.26434/chemrxiv-2023-6rvrn

Posted

Nov 07, 2023

Dariia Yehorova, Rory Crean, Peter Kasson, Shina Caroline Lynn Kamerlin

Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across Protein Families

10.26434/chemrxiv-2023-1dmdx

Posted

Nov 07, 2023

Gustavo Costa, Abel Egbemhenghe, Ruibin Liang

Computational Characterization of the Reactivity of Compound I in Unspecific Peroxygenases

10.26434/chemrxiv-2023-9n7ld-v2

Posted

Nov 07, 2023

Yiyun Liu, Xuze Guan, Ruoyu Xu, Loredana Mantarosie, David Thompsett, Feng Ryan Wang

Cu speciation in CHA framework and its impact in selective catalytic reduction of NO

10.26434/chemrxiv-2023-38shp

Posted

Nov 07, 2023

Daniil Bardonov, Mikhail Minyaev, Dmitrii Roitershtein

Field Desorption Mass Spectrometric Analysis of Ethylene Polymerization Initiated by the Anthracenide Yttrium Complex, (C5H5)Y(C14H10)(THF)2.

10.26434/chemrxiv-2023-8g4g4

Posted

Nov 07, 2023

Carter J. Wilson, Bert L. de Groot, Vytautas Gapsys

Resolving coupled pH titrations using alchemical free energy calculations

10.26434/chemrxiv-2023-1c8rn-v3

Posted

Nov 07, 2023

Elisa Pieri, Alice R. Walker, Mingning Zhu, Todd J. Martínez

Conical Intersection Accessibility Dictates Brightness in Red Fluorescent Proteins

10.26434/chemrxiv-2023-xn5l3

Posted

Nov 07, 2023

Modelling of enhanced water flow in deformable carbon nanotubes using a linear pressure-diameter relationship

Ashish Garg

10.26434/chemrxiv-2023-k7mws

Posted

Nov 07, 2023

Jules Moutet, David Mills, Diego Lozier, Thomas Gianetti

[4]Helicenium Ion as Bipolar Redox Material for Symmetrical Fully Organic Pole-less Redox Flow Battery

10.26434/chemrxiv-2023-bsbmj

Posted

Nov 07, 2023

Alessio Bartocci, Elise Dumont

Situating the Phosphonated Calixarene–Cytochrome C Association by Molecular Dynamics Simulations.

10.26434/chemrxiv-2023-rp6q8

Posted

Nov 07, 2023

David Dalmau, Juan Vicente Alegre Requena

ROBERT: Bridging the Gap between Machine Learning and Chemistry

10.26434/chemrxiv-2023-k994h

Posted

Nov 07, 2023

HAO CHEN, Zan Lian, Xiao Zhao, Jiawei Wan, Priscilla F. Pieters, Judit Oliver Meseguer, Ji Yang, Elzbieta Pach, Sophie Carenco, Laureline Treps, Nikos Liakakos, Yu Shan, Maria Virginia Altoe, Ed Wong, Zengqing Zhuo, Feipeng Yang, Ji Su, Jinghua Guo, Monika Blum, Lapidus Saul H, Hunt Adrian, Waluyo Iradwikanari, Ogasawara Hirohito, Haimei Zheng, Peidong Yang, Alexis T. BELL, Nuria López, Miquel Salmeron

The role of Manganese in CoMnOx Catalysts for Selective Fischer-Tropsch Synthesis

10.26434/chemrxiv-2023-rcjt2

Posted

Nov 07, 2023

Philipp Flury, Julian Breidenbach, Nadine Krüger, Rabea Voget, Laura Schäkel, Yaoyao Si, Vesa Krasniqi, Sara Calistri, Matthias Olfert, Katharina Sylvester, Cheila Rocha, Raphael Ditzinger, Alexander Rasch, Stefan Pöhlmann, Thales Kronenberger, Antti Poso, Katharina Rox, Stefan A. Laufer, Christa E. Müller, Michael Gütschow, Thanigaimalai Pillaiyar

Cathepsin-Targeting SARS-CoV-2 Inhibitors: Design, Synthesis, and Biological Activity

10.26434/chemrxiv-2023-ns203

Posted

Nov 07, 2023

Mohammad Mehdi Pirnia, Ranel Maqdisi, Sumit Mital, Melih Sener, Abhishek Singharoy

Perspective on Integrative Simulations of Bioenergetic Domains

10.26434/chemrxiv-2023-zrsll

Posted

Nov 07, 2023

Eamonn Murphy, Baiyu Sun, Martina Rüscher, Yuanchao Liu, Wenjie Zang, Shengyuan Guo, Uta Hejral, Ying Huang, Alvin Ly, Iryna V. Zenyuk, Xiaoqing Pan, Janis Timoshenko, Beatriz Roldán Cuenya, Erik D. Spoerke, Plamen Atanassov

Synergizing Fe2O3 nanoparticles on single atom Fe-N-C for nitrate reduction to ammonia at industrial current densities

10.26434/chemrxiv-2023-x25jj

Posted

Nov 07, 2023

From soft ionization mass spectrometry to “chemical bond” and resistance, semiconductor, superconductivity -- the law of charge motion in phase transition under weak electric field part Ⅱ

Jiehong Luo

10.26434/chemrxiv-2023-wt6qn-v2

Posted

Nov 08, 2023

Matheus Müller Pereira da Silva, Isabella Alvim Guedes, Fábio Lima Custódio, Eduardo Krempser, Laurent Emmanuel Dardenne

Deep Learning Strategies for Enhanced Molecular Docking and Virtual Screening

10.26434/chemrxiv-2023-zfv87-v2

Posted

Nov 08, 2023

Xi Chen, Xueyuan Yan, Zihan Liu, Tao Yuan, Caijie Bu, Yunlong Shang, Han Xiao, Yong Wu, Haiyan Wei, Jiawei Xu

Chemistry of Cyclo-[2n]-Carbon: A Many-Particle Quantum Mechanics Investigation

10.26434/chemrxiv-2023-plj1t-v2

Posted

Nov 08, 2023

Dimitris Stamatis, Chandra Verma, Jonathan Essex

Benchmarking RNA all-atom force fields using hairpin motifs

10.26434/chemrxiv-2023-0j7p4

Posted

Nov 08, 2023

Dakota Folmsbee, David Koes, Geoffrey Hutchison

Systematic Comparison of Experimental Crystallographic Geometries and Gas-Phase Computed Conformers for Torsion Preferences

10.26434/chemrxiv-2022-h9gjq-v3

Posted

Nov 08, 2023

Peter Kraus, Edan Bainglass, Francisco F. Ramirez, Enea Svaluto-Ferro, Loris Ercole, Benjamin Kunz, Sebastiaan P. Huber, Nukorn Plainpan, Nicola Marzari, Corsin Battaglia, Giovanni Pizzi

A bridge between trust and control: Computational workflows meet automated battery cycling

10.26434/chemrxiv-2023-4vs5w

Posted

Nov 08, 2023

Vasily Bykov, Stepan Ukhanev, Igor Ushakov, Anna Vologzhanina, Evgenii Antsiferov, Lyubov Klimenko, Andrey Lvov

Activation of anthraquinone’s electrophilicity by light for a dynamic C-O bond

10.26434/chemrxiv-2023-f3dcl

Posted

Nov 08, 2023

Lucia Allara, Federica Bertolotti, Antonietta Guagliardi

A deep learning approach for quantum dots sizing from wide-angle X-ray scattering data

10.26434/chemrxiv-2023-127s9

Posted

Nov 08, 2023

Jack Emerson-King, Gemma Gransbury, George Whitehead, Iñigo Vitorica-Yrezabal, Mathieu Rouzières, Rodolphe Clérac, Nicholas Chilton, David Mills

Isolation of a bent dysprosium bis(amide) single-molecule magnet

10.26434/chemrxiv-2023-xv0ht

Posted

Nov 08, 2023

Ruben Martin, Carlota Odena, Enrique Gomez-Bengoa

Ring-Walking Mediated by Ni–Ni Species as a Vehicle for Enabling Dis-tal C(sp2)–H Functionalization of Aryl Pivalates

10.26434/chemrxiv-2023-prjc2

Posted

Nov 08, 2023

Paolo Governa, Marco Biagi, Fabrizio Manetti, Stefano Forli

Consensus screening for a challenging target: the quest for P-glycoprotein inhibitors

10.26434/chemrxiv-2023-cq1h6

Posted

Nov 08, 2023

Shan He, Mao Quan, Liu-Pan Yang, Ho Yu Au-Yeung, Wei Jiang

Correlating Kinetics and Thermodynamics of Conformational Changes in Ammonium Complexes of a Flexible Naphthocage

10.26434/chemrxiv-2023-9c2v5

Posted

Nov 08, 2023

Rama El-khawaldeh, Mason Guy, Finn Bork, Nina Taherimakhsousi, Kris Jones, Joel Hawkins, Lu Han, Robert Pritchard, Sebastien Monfette, Jason Hein

Keeping an “eye” on the experiment: computer vision for real-time monitoring and control

10.26434/chemrxiv-2023-cljn3

Posted

Nov 08, 2023

Benedikt Herbert, Janis Walpuski, Matthias Stolte, Kazutaka Shoyama

Designing Organic π-Conjugated Molecules for Crystalline Solid Solutions: Adamantane-substituted Naphthalenes

10.26434/chemrxiv-2023-bt2rq

Posted

Nov 09, 2023

Zhuo Li, Changquan Zhao, Haikun Wang, Yanqing Ding, Yechao Chen, Philippe Schwaller, Ke Yang, Cheng Hua, Yulian He

Interpreting Chemisorption Strength with AutoML-based Feature Deletion Experiments

10.26434/chemrxiv-2023-t7r63

Posted

Nov 09, 2023

Francesco Mambretti, Umberto Raucci, Manyi Yang, Michele Parrinello

How Does Structural Disorder Impact Heterogeneous Catalysts? The Case of Ammonia Decomposition on Non-Stoichiometric Lithium Imide

10.26434/chemrxiv-2023-79p32

Posted

Nov 09, 2023

Zhiyu Liao, Ankita Das, Christina Glen Robb, Rebecca Beveridge, Klaas Wynne

Amorphous aggregates with a very wide size distribution play a central role in crystal nucleation

10.26434/chemrxiv-2023-18zk5-v3

Posted

Nov 09, 2023

Jeung Gon Kim, Lars Borchardt, Hyo Won Lee, Kwangho Yoo

Chemical Recycling of Polycarbonate and Polyester without Solvent and Catalyst: Mechanochemical Methanolysis

10.26434/chemrxiv-2023-mfrm5

Posted

Nov 09, 2023

Dmytro Kravchuk, Xiaoyu Wang, Michael Servis, Richard Wilson

Structural Trends and Vibrational Analysis of N,N,N′,N′- Tetramethylmalonamide Complexes Across the Lanthanide Series

10.26434/chemrxiv-2023-1spvp

Posted

Nov 09, 2023

Hao Shen, Chengao Zhou, Zimin He, Canhui Wang, Jinyi Zhang, Buwei Hou, Fei Xu, Yulin Liu, Chao Wang

Continuous Gas-to-Liquid Conversion for Carbon-Efficient Electroreduction of CO2

10.26434/chemrxiv-2023-rtsmv

Posted

Nov 09, 2023

Aaron Garrison, Javier Heras-Domingo, John Kitchin, Gabriel Gomes, Zachary Ulissi, Samuel Blau

Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Dataset

10.26434/chemrxiv-2023-4m3rt-v2

Posted

Nov 09, 2023

ISMER: A Novel Frequency Attenuated Mechanical Metamaterial for High-Magnitude Earthquake Dampening at a Cost-Effective Approach

Suraj Reddy

10.26434/chemrxiv-2023-b4g1x-v2

Posted

Nov 09, 2023

Bai Xue, Qingyi Yang, Qiaochu Zhang, Xiao Wan, Dong Fang, Xiaolu Lin, Guangxu Sun, Gianpaolo Gobbo, Fenglei Cao, Alan Mathiowetz, Benjamin Burke, Robert Kumpf, Brajesh Rai, Geoffrey Wood, Frank Pickard, Junmei Wang, Peiyu Zhang, Jian Ma, Alan Jiang, Shuhao Wen, Xinjun Hou, Junjie Zou, Mingjun Yang

Development and Comprehensive Benchmark of a High Quality AMBER-Consistent Small Molecule Force Field with Broad Chemical Space Coverage for Molecular Modeling and Free Energy Calculation

10.26434/chemrxiv-2023-rf3dk-v3

Posted

Nov 09, 2023

Novel Optimization of Photocatalytic Degradation of Wastewater Pollutants Using Piezoelectric and Paraelectric Materials

Amrutha Rao

10.26434/chemrxiv-2023-b64jl-v2

Posted

Nov 09, 2023

Romit Chakraborty, Justin Talbot, Hengyuan Shen, Yuto Yabuuchi, Kurtis Carsch, Henry Z. H. Jiang, Hiroyasu Furukawa, Jeffrey R. Long, Martin Head-Gordon

Quantum Chemical Modeling of Hydrogen Binding in Metal--Organic Frameworks: Validation, Insight, Predictions and Challenges.

10.26434/chemrxiv-2023-1rd9v

Posted

Nov 09, 2023

Justus T. Metternich, Björn Hill, Janus A. C. Wartmann, Chen Ma, Rebecca M. Kruskop, Krisztian Neutsch, Svenja Herbertz, Sebastian Kruss

Signal Amplification and Near-Infrared Translation of Enzymatic Reactions by Nanosensors

10.26434/chemrxiv-2023-lb2hz

Posted

Nov 09, 2023

Tamara Rodríguez-Prieto, Darren Wragg, Nicole Heiduk, Mihyun Park, Nicole Strittmatter, Roland A. Fischer, Angela Casini, Guillermo Moreno-Alcántar

A Golden Touch in the Design of Porphyrin Metallacages as Multifaceted Anticancer Agents

10.26434/chemrxiv-2023-k7q5l

Posted

Nov 09, 2023

Luxuan Guo, Jeremy Harvey

Kinetic Modelling of Cobalt-Catalyzed Propene Hydroformylation: A Combined Ab Initio and Experimental Fitting Protocol

10.26434/chemrxiv-2023-b1wvh

Posted

Nov 09, 2023

Priyotosh Das, Debangshu Ghosh, Santanu Mukherjee

Catalytic Enantioselective Friedel-Crafts Allenylic Alkylation

10.26434/chemrxiv-2023-1w8hw

Posted

Nov 09, 2023

Justin Baker, Massimiliano Lupo Pasini, Cory Hauck

Invariant Features for Accurate Predictions of Quantum Chemical UV-vis Spectra of Organic Molecules

10.26434/chemrxiv-2023-9n306

Posted

Nov 09, 2023

Kevin Castillo-Mendieta, Guillermin Agüero-Chapin, Edgar A. Marquez, Yunierkis Perez-Castillo, Stephen J. Barigye, Mariela Pérez-Cárdenas, Facundo Peréz-Giménez, Yovani Marrero-Ponce

A New Robust Method for Predicting Hemolytic Toxicity from Peptide Se-quence

10.26434/chemrxiv-2023-1zqzf

Posted

Nov 09, 2023

Anis Elloumi, Lindsay Mas-Normand, Jamie Bride, Guillaume Reversat, Valérie Bultel-Poncé, Alexandre Guy, Camille Oger, Marie Demion, Jean-Yves Le Guennec, Thierry Durand, Claire Vigor, Ángel Sánchez-Illana, Jean-Marie Galano

From MS/MS Library Implementation to Molecular Networks: Exploring Oxylipin Diversity with NEO-MSMS

10.26434/chemrxiv-2023-561x5-v2

Posted

Nov 09, 2023

Tengfei Li, Anna Ciotti, Motiar Rahaman, Celine Wing See Yeung, Max García-Melchor, Erwin Reisner

Driving electrochemical organic hydrogenations on metal catalysts by tailoring hydrogen surface coverages

10.26434/chemrxiv-2023-146f9

Posted

Nov 09, 2023

Bartosz Tyrcha, Filip Brzęk, Piotr Zuchowski

Second Quantization-based Symmetry-Adapted Perturbation Theory: Generalizing Exchange Beyond Single Electron Pair Approximation

10.26434/chemrxiv-2023-bqlfd

Posted

Nov 09, 2023

On the hunt for metalloenzyme inhibitors: Investigating the Presence of Metal-Chelating Compounds in Screening Libraries and Chemical Spaces

Bruna Schuck, Ruth Brenk

10.26434/chemrxiv-2023-7tnc4

Posted

Nov 09, 2023

Euan Brechin, Emily Payne, Mukesh Singh, Gary Nichol, Ross Stewart, Victoria Garcia-Sakai, Russell Ewings, Harry Lane, Juergen Schnack, Chris Stock

Magnetic exchange, anisotropy and excitonic fluctuations in a [NiII7] Anderson wheel

10.26434/chemrxiv-2023-v53qf

Posted

Nov 09, 2023

Yuanqing Lu, Timur Fazletdinov, Zhiwen Pan, Katrin Wondraczek, Lothar Wondraczek

Prediction of phase composition and process resilience in plasma-assisted hetero-aggregate synthesis using a machine-learning model with multivariate output

10.26434/chemrxiv-2023-90qkx

Posted

Nov 10, 2023

Matthieu Hicguet, Ludmilla Verrieux, Olivier Mongin, Thierry Roisnel, Fabienne Berrée, Arnaud Fihey, Boris Le Guennic, Yann Trolez

Threading a linear molecule through a macrocycle thanks to boron

10.26434/chemrxiv-2023-707rs-v3

Posted

Nov 10, 2023

Bryan James, Yanchen Sun, Mounir Izallalen, Sharmi Mazumder, Steve Perri, Brian Edwards, Jos de Wit, Christopher Reddy, Collin Ward

Strategies to reduce the environmental lifetimes of drinking straws in the coastal ocean

10.26434/chemrxiv-2023-788f1-v2

Posted

Nov 10, 2023

Karl Scheidt, Dalton Kim, Meghan Orr, Xiaozhou Yu, Hasan Munshi, Austin Wang, Claire Trudeau, Ada Kwong, Shi-Yuan Cheng

Synthesis and Structural Optimization of ATG4B Inhibitors for the Attenuation of Treatment-Induced Autophagy in Glioblastoma

10.26434/chemrxiv-2023-66q4r

Posted

Nov 10, 2023

Kasper Tolborg, Aron Walsh

Low-cost Vibrational Free Energies in Solid Solutions with Machine Learning Force Fields

10.26434/chemrxiv-2023-wqcsq

Posted

Nov 10, 2023

Sergey Fisher, Lorraine Malaspina, Cristian Gozálves Martinez, Alessandro Prescimone, Yaser Balmohammadi, Simon Grabowski, Tomáš Šolomek

Leveraging Halogen Interactions for a Supramolecular Nanotube

10.26434/chemrxiv-2023-dp6kw

Posted

Nov 10, 2023

Peter Dykeman-Bermingham, Matthew Bogen, Savannah Grizzard, Abigail Knight

Uniting Sequence, Structure, and Function in Amphiphilic Di(phenylalanine)-Based Copolymers for Rare Earth Element Sequestration

10.26434/chemrxiv-2023-89dxx

Posted

Nov 10, 2023

Anders Støttrup Larsen, Toms Rekis, Anders Østergaard Madsen

PhAI: A deep learning approach to solve the crystallographic phase problem

10.26434/chemrxiv-2023-fcdps-v2

Posted

Nov 10, 2023

Benedict Borer, Eric Bi, Ryan Woosley, Andrew Babbin

Apparent nitrous acid dissociation across environmentally relevant temperatures in freshwater and seawater

10.26434/chemrxiv-2023-3hbvq

Posted

Nov 10, 2023

Manuel Cardosa-Gutierrez, Raphael D. Levine, Francoise Remacle

Quantum Dynamical Averaging Over an Ensemble of Molecular Orientations by a Singular Value Decomposition of the Density Matrix

10.26434/chemrxiv-2023-bqnt6

Posted

Nov 10, 2023

Molecular Tailoring of Phenothiazine Derivatives for High Performance Non-Aqueous Organic Redox Flow Batteries

Zhiming Liang

10.26434/chemrxiv-2023-965sk

Posted

Nov 10, 2023

Roberto López, Dimas Suárez

Pyrolytic Conversion of Glucose into Hydroxymethylfurfural and Furfural: A Survey of Mechanisms and Benchmark Quantum-Chemical Calculations

10.26434/chemrxiv-2023-tp76q

Posted

Nov 10, 2023

Michael Ferguson, Tomislav Friscic

Exploring mechanochemistry of pharmaceutical cocrystals: effect of incident angle on molecular mixing during simulated indentations of two organic solids

10.26434/chemrxiv-2023-lcsf3

Posted

Nov 10, 2023

Fei Wang, Bingyao Yuan, Wen Zhang, feiwu Chen

Characteristic nano thicknesses of pure heptane and hexadecane liquids: the boundary between the microscopic and macroscopic liquid worlds

10.26434/chemrxiv-2023-vh8ck

Posted

Nov 10, 2023

Albert Ruiz-Soriano, Lara Lamelza, Elena Pizzamiglio, Xavier Just-Baringo

Synthesis of Tetra-ortho-Methoxylated Azobenzene Photoswitches via Sequential Catalytic C−H Activation and Methoxylation

10.26434/chemrxiv-2023-dr111

Posted

Nov 10, 2023

Sina Wrede, Bin Cai, Fangwen Cheng, Malin B. Johansson, Tomas Kubart, Carl Hägglund, Haining Tian

Solid-state p-n tandem dye-sensitized solar cell

10.26434/chemrxiv-2023-gvfb3

Posted

Nov 10, 2023

Richard Murray, Arbresha Muriqi, Cathal Larrigy, Alida Russo, Mintesinot Tamiru, Daniela Iacopino, Michael Nolan, Aidan Quinn

Room temperature sensing of volatile organic compounds using hybrid SnO nanoflower and Laser-Induced Graphitic carbon devices

10.26434/chemrxiv-2023-xk0cp

Posted

Nov 10, 2023

Patricia Poths, Santiago Vargas, Philippe Sautet, Anastassia Alexandrova

Beyond Boltzmann: thermalization of cluster catalyst ensembles can extend beyond reaction timescales

10.26434/chemrxiv-2023-tb04w

Posted

Nov 14, 2023

Michael Brocidiacono, Paul Francoeur, Rishal Aggarwal, Konstantin Popov, David Koes, Alexander Tropsha

BigBind: Learning from Nonstructural Data for Structure-Based Virtual Screening

10.26434/chemrxiv-2022-3qc9t-v3

Posted

Nov 14, 2023

Jaehoon Choi, Hyein Moon, Simon Fleischmann

Simultaneous control of crystallite size and interlayer spacing of MoS2 to achieve pseudocapacitive lithium intercalation

10.26434/chemrxiv-2023-xt020

Posted

Nov 14, 2023

Hana Janeková, Hannah C. Friedman, Marina Russo, Tasnim Ahmed, Mergime Zyberaj, Ash S. Hua, Anthony V. Sica, Justin R. Caram, Peter Stacko

Deuteration of Heptamethine Cyanine Dyes Leads to Enhanced Emission Efficacy

10.26434/chemrxiv-2023-c81hj-v2

Posted

Nov 14, 2023

Julien Pilmé, Riccardo Spezia

Diabolus in Chemistry?

10.26434/chemrxiv-2023-dvmvq

Posted

Nov 14, 2023

Ignacio Gustin, Chang Kim, David McCamant, Ignacio Franco

Mapping Electronic Decoherence Pathways in Molecules

10.26434/chemrxiv-2023-ld0d4-v2

Posted

Nov 14, 2023

Lukas Entgelmeier, Soichiro Mori, Shion Sendo, Rie Yamaguchi, Ryuhei Suzuki, Takeshi Yanai, Olga Mancheño, Kohsuke Ohmatsu, Takashi Ooi

Zwitterionic Acridinium Amidate: A Nitrogen-Centered Radical Catalyst for Photoinduced Direct Hydrogen Atom Transfer

10.26434/chemrxiv-2023-pj884

Posted

Nov 14, 2023

Samaresh C. Sau, Matthias Schmitz, Chris Burdenski, Marcel Baumert, Patrick W. Antoni, Christoph Kerzig, Max Hansmann

Dicationic Acridinium/Carbene Hybrids as Strongly Oxidizing Photocatalysts

10.26434/chemrxiv-2023-qjwlc

Posted

Nov 14, 2023

Jochem Nelen, Miguel Carmena-Bargueño, Carlos Martínez-Cortés, Alejandro Rodríguez-Martínez, José Manuel Villalgordo-Soto, Horacio Pérez-Sánchez

ESSENCE-Dock: A Consensus-Based Approach to Enhance Virtual Screening Enrichment in Drug Discovery

10.26434/chemrxiv-2023-21wtv

Posted

Nov 14, 2023

Puneet Kumar, Ruhi Singh, Deepak Sharma, Qazi Parvaiz Hassan, Boobalan Gopu, Jasha Momo H. Anal

Design, Synthesis and Biological Evaluation of Chalcone Acetamide Derivatives against Triple Negative Breast Cancer

10.26434/chemrxiv-2023-tf4gb

Posted

Nov 14, 2023

Camilla Di Mino, Thomas Headen, Nadir Basma, David Buckley, Patrick Cullen, Martin Wilding, Milo Shaffer, Neal Skipper, Adam Clancy, Christopher Howard

Long-range solvent templating and counterion behavior at a charged, nanoscale surfaces

10.26434/chemrxiv-2023-pmkhn

Posted

Nov 14, 2023

Marina Perez-Jimenez, Mark Crimmin

Photochemical H2 Activation by an Zn–Fe Heterometallic: A Mechanistic Investigation

10.26434/chemrxiv-2023-r9s9h-v2

Posted

Nov 14, 2023

Synthesis and fabrication of ultrafiltration membranes from homo and blend polymers of novel combination of cyclic amides/ imides to norbornene/ oxonorbornene; shift from classic oligomers to high performing polymer materials.

Sadia Tul Munna

10.26434/chemrxiv-2023-4f8pn

Posted

Nov 14, 2023

Davide Accomasso, Giacomo Londi, Lorenzo Cupellini, Benedetta Mennucci

The nature of carotenoid S* state and its role in the nonphotochemical quenching of plants

10.26434/chemrxiv-2023-2hk9l

Posted

Nov 14, 2023

Nicholas Watkins, Yungchieh Lai, Zachary Schiffer, Virginia Canestraight, Harry Atwater, Theodor Agapie, Jonas Peters, John Gregoire

Electrode Surface Heating with Organic Films Improves CO2 Reduction Kinetics on Copper

10.26434/chemrxiv-2023-wrq52

Posted

Nov 14, 2023

Agathe Mouren, Eric Pollet, Luc Avérous

Synthesis and assessment of novel sustainable antioxidants with different polymer systems.

10.26434/chemrxiv-2023-91xf7

Posted

Nov 14, 2023

Omer Tayfuroglu, Yunus Zorlu, Abdulkadir Kocak

Modeling Gas Adsorption and Mechanistic Insights into Flexibility in Isoreticular Metal–Organic Frameworks using High-Dimensional Neural Network Potentials

10.26434/chemrxiv-2023-rk6sp

Posted

Nov 14, 2023

Anthony Campanella, Amanda Gin, Siyoung Sung, Cassidy Jackson, Roxanna Martinez, Andrew Ozarowski, Indrani Bhowmick, Joseph Zadrozny

Amplifying the Temperature Sensitivity of Zero-Field Splitting in Mn(II) Through Ligand Tuning

10.26434/chemrxiv-2023-hk4dq

Posted

Nov 14, 2023

Dmytro Yehorov, Svitlana Sotnik, Vitalii Asaula, Olena Pariiska, Evgenia Senchylo, Illia Pavliei, Igor Kotenko, Anastasiya Terebilenko, Alexander Rozhenko, Konstantin Gavrilenko, Serhiy Ryabukhin, Dmytro Volochnyuk, Sergey Kolotilov

Carbon-coated Cu nanoparticles as heterogeneous catalysts for cycloaddition of propargylamine to cyclic ketones

10.26434/chemrxiv-2023-n0mf2

Posted

Nov 14, 2023

Dmitrii M. Nikolaev, Andrey A. Shtyrov, Sergey Yu. Vyazmin, Andrey V. Vasin, Maxim S. Panov, Mikhail N. Ryazantsev

Fluorescence of the retinal chromophore in microbial and animal rhodopsins

10.26434/chemrxiv-2023-3n1d0

Posted

Nov 14, 2023

Craig D. Stuart, Nicholas G. White, Russell A. Barrow, Tristan A. Reekie

Synthesis and spectroscopic investigation of substituted piperazine-2,5-dione derivatives

10.26434/chemrxiv-2023-sw036

Posted

Nov 14, 2023

Volodymyr Semeno, Vadym Vasylchenko, Ihor Fesun, Liudmyla Ruzhylo, Mykhailo Kipriianov, Kostiantyn Melnykov, Artem Skreminskyi, Rustam Iminov, Bohdan Vashchenko, Oleksandr Grygorenko

Bicyclo[m.n.k]alkane Building Blocks as Promising Benzene and Cycloalkane Isosteres: Multigram Synthesis, Physicochemical and Structural Characterization

10.26434/chemrxiv-2023-lmhjv

Posted

Nov 14, 2023

Berta Álvarez, Jesús Janeiro, Agustín Cobas, Manuel A. Ortuño, Diego Peña, Enrique Guitián, Dolores Pérez

Aryne-based synthesis of cyclobutadiene-containing oligoacenes and related extended biphenylene derivatives

10.26434/chemrxiv-2023-x6zhj

Posted

Nov 14, 2023

Matthew D. Edwards, Matthew T. Pratley, Charles M. Gordon, Rodolfo I. Teixeira, Hamza Ali, Irfhan Mahmood, Reece Lester, Ashley Love, Johannes G. H. Hermens, Thomas Freese, Ben L. Feringa, Martyn Poliakoff, Michael W. George

Process Intensification of the Continuous Synthesis of Bio-derived Monomers for Sustainable Coatings using a Taylor Vortex Flow Reactor

10.26434/chemrxiv-2023-fcf2w-v2

Posted

Nov 14, 2023

Michael LeRoy, Anton Perera, Shasanka Lamichhane, Ashley Mapile, Faiqa Khaliq, Kentaro Kadota, Xianghui Zhang, Su Ha, Racheal Fisher, Di Wu, Chad Risko, Carl Brozek

The Colloidal Stability and Solubility of Metal-Organic Framework Particles

10.26434/chemrxiv-2023-90fpz-v2

Posted

Nov 15, 2023

Olga Lem, Nikita Durandin, Timo Laaksonen, Alexander Efimov, Puja Gangurde, Aleksi Keskinen

Far-red light-triggered cargo release from liposomes bound to a photosensitizer-cellulose nanofiber hydrogel

10.26434/chemrxiv-2023-8vnmw

Posted

Nov 15, 2023

Steffen Heuckeroth, Arne Behrens, Carina Wolf, Arne Fütterer, Ilona D. Nordhorn, Katharina Kronenberg, Corinna Brungs, Ansgar Korf, Henning Richter, Astrid Jeibmann, Uwe Karst, Robin Schmid

On-tissue dataset-dependent MALDI-TIMS-MS2 bioimaging

10.26434/chemrxiv-2023-nw5p3-v3

Posted

Nov 15, 2023

Alexander P. Hawkins, Amy E. Edmeades, Christopher D.M. Hutchison, Mike Towrie, Russell F. Howe, Gregory M. Greetham, Paul M. Donaldson

Laser induced temperature-jump time resolved IR spectroscopy of zeolites

10.26434/chemrxiv-2023-p5gsr

Posted

Nov 15, 2023

Aharon Gomez, Tobias J Erb, Helmut Grubmüller, Esteban Vöhringer-Martinez

Conformational dynamics of the most efficient carboxylase contributes to efficient CO2 fixation

10.26434/chemrxiv-2023-xt3rv-v2

Posted

Nov 15, 2023

Davide Avagliano, Marta Skreta, Sebastian Arellano-Rubach, Alán Aspuru-Guzik

DELFI: A computer oracle for recommending density functionals for excited states calculations

10.26434/chemrxiv-2023-v9841-v2

Posted

Nov 15, 2023

Minal Wable, Batuhan Bal, Ömer Özgür Çapraz

Probing Electrochemical Strain Generation in Sodium Chromium Oxide (NaCrO2) Cathode in Na-ion Batteries during Charge/Discharge

10.26434/chemrxiv-2023-zcww7-v2

Posted

Nov 15, 2023

Esma R. Abdurakhmanova, Debashis Mondal, Hanna Jędrzejewska, Piotr Cmoch, Oksana Danylyuk, Michał J. Chmielewski, Agnieszka Szumna

Supramolecular umpolung: converting electron-rich resorcin[4]arenes into potent CH-bonding anion receptors and transporters

10.26434/chemrxiv-2023-0f7tx

Posted

Nov 15, 2023

Yuzhe Zhang, Yiwen Wang, Xi Xu, Zehua Chen, Yang Yang

Vibrational spectra of highly anharmonic water clusters: Molecular dynamics and harmonic analyses revisited with constrained nuclear-electronic orbital methods

10.26434/chemrxiv-2023-0lb60-v3

Posted

Nov 15, 2023

Martin Kejík, Jiri Brus, Lukas Jeremias, Lucie Simonikova, Zdenek Moravec, Libor Kobera, Ales Styskalik, Craig E. Barnes, Jiri Pinkas

Lewis Acidic Aluminosilicates: Synthesis, 27Al MQ/MAS NMR, and DFT-calculated 27Al NMR parameters

10.26434/chemrxiv-2023-bs4b0

Posted

Nov 15, 2023

Dong Jiang, Hien Pham, Yixiao Li, Yubing Lu, Wenda Hu, Gang Wan, Chaochao Dun, Junrui Li, Carlos García-Vargas, Yipeng Sun, Anthony Savoy, Weixin Huang, Rui Zhang, Andrew DeLaRiva, R. Soyoung Kim, Xiang Li, Jeffrey Urban, Junko Yano, Kelly Shelly, Chengjun Sun, Konstantin Khivantsev, Christopher Tassone, Jianzhi Hu, Janos Szanyi, Abhaya Datye, Yong Wang

Supported metal catalysts with single-atom promoters via reductive atom trapping

10.26434/chemrxiv-2023-jbz23

Posted

Nov 15, 2023

Haru Ando, Hiroyoshi Takamura, Isao Kadota, Kenta Tanaka

Strongly Reducing Helical Phenothiazines as Recyclable Organophotoredox Catalysts

10.26434/chemrxiv-2023-plb6m

Posted

Nov 15, 2023

Sucheta Ghosh, Shankar Prasad Bhattacharyya

QUANTUM STATES OF THE ‘ENIGMATIC’ 1-D HYDROGEN ATOM: DO THEY EXIST?

10.26434/chemrxiv-2023-pcfjc

Posted

Nov 15, 2023

Baptiste Amouroux, Ali Eftekhari, Clément Roux, Jean-Claude Micheau, Pierre Roblin, Mathieu Pasturel, Fabienne Gauffre, Christian Würth, Ute Resch-Genger, Michel Sliwa, Aude Bouchet, Christophe Coudret

Synthesis and emission dynamics of sub-3 nm upconversion nanoparticles

10.26434/chemrxiv-2022-w1dh9-v3

Posted

Nov 15, 2023

Guljannat Ablat, Neev Lawton, Thomas Hicks, James Jarvis, Manuel Mueller

Kinetic Resolution of Epimeric Proteins enables Stereoselective Chemical Mutagenesis

10.26434/chemrxiv-2023-8099f

Posted

Nov 15, 2023

Johanna Busch, Dietmar Paschek

Computing Accurate True Self-Diffusion Coefficients and Shear Viscosities Using the OrthoBoXY-Approach

10.26434/chemrxiv-2023-fvf5q

Posted

Nov 15, 2023

BISHAL DUTTA, Mayank Mahajan, Animesh Ghosh, Maciej Dajek, Rafal Kowalczyk, Bhaskar Mondal, Haibo Ge, Debabrata Maiti

Hydrogen Bonding Template Enables Remote meta-C-H Alkenylation of Nitroarenes

10.26434/chemrxiv-2023-tfp3f

Posted

Nov 15, 2023

Yang Wu, Xiufen Yan, Zeyu Liu, Tian Lu

Double Aromaticity of Franck-Condon Excited States of Cyclo[16]carbon

10.26434/chemrxiv-2023-mtx00

Posted

Nov 15, 2023

Vasyl Naumchyk, Vladyslav Andriashvili, Dmytro Radchenko, Dmytro Dudenko, Yurii Moroz, Andrey Tolmachev, Serhii Zhersh, Oleksandr Grygorenko

SNAr or Sulfonylation? Chemoselective Amination of Halo(het)arene Sulfonyl Halides for Synthetic Applications and Ultralarge Compound Library Design

10.26434/chemrxiv-2023-tvnh2

Posted

Nov 15, 2023

Amira Bencherif, Monique Tie, Richard Martel, Delphine Bouilly

Automated and Parallel Transfer of Arrays of Oriented Graphene Ribbons

10.26434/chemrxiv-2023-3ck5c

Posted

Nov 15, 2023

Margarita Rekhtina, Aram Bugaev, Matthew T. Dunstan, Dal Pozzo Alessandro, Manouchehr Nadjafi, Camelia Borca, Thomas Huthwelker, Paula Abdala, Christoph Müller

Probing the dynamics of the local structure of Na in NaNO3-promoted, MgO-based CO2 sorbents via X-ray absorption spectroscopy

10.26434/chemrxiv-2023-tgdm9-v2

Posted

Nov 15, 2023

Conrad Austin, Anmol Purohit, Cody Thomsen, Brian Pinkard, Timothy Strathmann, Igor Novosselov

Hydrothermal Destruction and Defluorination of Trifluoroacetic Acid (TFA)

10.26434/chemrxiv-2023-27389

Posted

Nov 15, 2023

Guillaume Matthews, Sam Wheeler, Julia Ramírez-González, Patrick Grant

Solvent-free NMC electrodes for Li-ion batteries: unravelling the microstructure and formation of the PTFE nano-fibril network

10.26434/chemrxiv-2023-1tb6m

Posted

Nov 15, 2023

Baichen Liu, Søren Bredmose Simonsen, Johan Hjelm

Morphological Properties and Electrochemical Performance for Compressed Carbon-fiber Electrodes in Redox Flow Batteries

10.26434/chemrxiv-2023-37dnc

Posted

Nov 15, 2023

Lisa E. Rusali, Ana M. Lopez-Hernandez, Kyle M. Kremiller, Gauri C. Kulkarni, Abhishek Gour, Carolyn J. Straub, Malaika D. Argade, Christian J. Peters, Abhisheak Sharma, Lawrence Toll, Andrea Cippitelli, Andrew P. Riley

Synthesis of α3β4 Nicotinic Acetylcholine Receptor Modulators Derived from Aristoquinoline that Reduce Reinstatement of Cocaine-Seeking Behavior

10.26434/chemrxiv-2023-0pdt6-v2

Posted

Nov 15, 2023

Raquel Lopez-Rios De Castro, Robert Ziolek, Martin Ulmschneider, Christian Lorenz

Therapeutic peptides are preferentially solubilized in specific microenvironments within PEG-PLGA polymer nanoparticles

10.26434/chemrxiv-2023-q80dn

Posted

Nov 15, 2023

Zhichu Ren, Zhen Zhang, Yunsheng Tian, Ju Li

CRESt – Copilot for Real-world Experimental Scientist

10.26434/chemrxiv-2023-tnz1x-v4

Posted

Nov 16, 2023

Latha Venkataraman, Jan van Ruitenbeek

On Maintaining Standards in Chemistry

10.26434/chemrxiv-2023-hr2bs

Posted

Nov 16, 2023

Kaoru Yamazaki, Shunsuke Goto, Shunya Yoshino, Anna Gubarevich, Katsumi Yoshida, Hideki Kato, Masanori Yamamoto

Surface Defect Healing in Annealing from Nanoporous Carbons to Nanoporous Graphenes

10.26434/chemrxiv-2023-rbcjg-v3

Posted

Nov 16, 2023

Beatriz Doñagueda Suso, Zaoming Wang, Alan Kennedy, Ashleigh Fletcher, Shuhei Furukawa, Gavin Craig

Improving the gas sorption capacity in lantern-type metal-organic polyhedra by a scrambled cage method.

10.26434/chemrxiv-2023-136wn

Posted

Nov 16, 2023

Mónica Gutierrez-Salazar, Victor A. Lorenz Fonfria

Nanometric determination of the thickness of aqueous samples for accurate molar absorption coefficients of water-soluble molecules in the mid-infrared region

10.26434/chemrxiv-2023-tsppg

Posted

Nov 16, 2023

Mads Kastrup Plenge, Jack Kirk Pedersen, Alexander Bagger, Jan Rossmeisl

Catalysis of C-N Coupling on High-Entropy Alloys

10.26434/chemrxiv-2023-hn6n1

Posted

Nov 16, 2023

Jan Griwatz, Chiara E. Campi, Anne Kunz, Hermann A. Wegner

In-situ Oxidation and Coupling of Anilines towards Unsymmetric Azobenzenes Using Flow Chemistry

10.26434/chemrxiv-2023-x078q

Posted

Nov 16, 2023

Elisa Pieri, Oliver Weingart, Miquel Huix-Rotllant, Vincent Ledentu, Marco Garavelli, Nicolas Ferré

Modeling pH-dependent biomolecular photochemistry

10.26434/chemrxiv-2023-3fgrr-v2

Posted

Nov 16, 2023

Gregory Gate, Ann Williams, Samuel Boldissar, Jiri Sponer, Rafał Szabla, Mattanjah de Vries

The tautomer-specific excited state dynamics of 2,6-diaminopurine using REMPI and quantum chemical calculations

10.26434/chemrxiv-2023-l4t9j-v2

Posted

Nov 16, 2023

Jayden Lee Roberts, Luke Whiley, Nicola Gray, Melvin Gay, Philipp Nitschke, Reika Masuda, Elaine Holmes, Jeremy Kirk Nicholson, Julien Wist, Nathan Lawler

Rapid and Self-Administrable Capillary Blood Microsampling Demonstrates Statistical Equivalence with Standard Venous Collections in NMR-Based Lipoprotein Analysis

10.26434/chemrxiv-2023-66xp5

Posted

Nov 16, 2023

Jose Rodriguez-Borbon, Xian Wang, Adrian Dieguez, Khaled Ibrahim, Bryan Wong

TRAVOLTA: GPU Acceleration and Algorithmic Improvements for Constructing Quantum Optimal Control Fields in Photo-Excited Systems

10.26434/chemrxiv-2023-78h2k

Posted

Nov 16, 2023

Tyler C. Cropley, Fanny C. Liu, Mengqi Chai, Matthew F. Bush, Christian Bleiholder

Metastability of Protein Solution Structures in the Absence of Solvent: Rugged Energy Landscape and Glass-Like Behavior

10.26434/chemrxiv-2023-q09db

Posted

Nov 16, 2023

Tanner Jankins, Camille Rubel, Hang Chi Ho, Raul Martin-Montero, Keary Engle

A Unified Approach to (E)- and (Z)-Olefins Enabled by Low-Valent Tungsten Catalysis

10.26434/chemrxiv-2023-hdj6t-v2

Posted

Nov 16, 2023

Stanley Lo, Sterling Baird, Joshua Schrier, Ben Blaiszik, Nessa Carson, Ian Foster, Andrés Aguilar-Granda, Sergei Kalinin, Benji Maruyama, Maria Politi, Helen Tran, Taylor Sparks, Alán Aspuru-Guzik

Review of Low-cost Self-driving Laboratories: The "Frugal Twin" Concept

10.26434/chemrxiv-2023-6z9mq-v2

Posted

Nov 16, 2023

Moritz Kindelmann, Sonia Escolastico, Laura Almar, Ashok Vayyala, Dylan Jennings, Wendelin Deibert, Wilhelm Meulenberg, Wolfgang Rheinheimer, Martin Bram, Jose M. Serra, Joachim Mayer, Olivier Guillon

Highly conductive grain boundaries in cold-sintered barium zirconate-based proton conductors

10.26434/chemrxiv-2023-x1x1l

Posted

Nov 16, 2023

Annabel Basford, Steven Bennett, Muye Xiao, Lukas Turcani, Jasmine Allen, Kim Jelfs, Rebecca Greenaway

Streamlining the Automated Discovery of Porous Organic Cages

10.26434/chemrxiv-2023-63ckv

Posted

Nov 16, 2023

Xian Hao, Qufei Gu, Christine Isborn, Makenzie Long, Tao Ye

Quantitative Measurement of Cation-Mediated Adhesion of DNA to Anionic Surfaces

10.26434/chemrxiv-2023-b786t

Posted

Nov 16, 2023

Stefano Bonciolini, Antonio Pulcinella, Matteo Leone, Debora Schiroli, Adrian Luguera Ruiz, Andrea Sorato, Maryne Dubois, Ranganath Gopalakrishnan, Geraldine Masson, Nicola Della Ca', Stefano Protti, Maurizio Fagnoni, Eli Zysman-Colman, Magnus Johansson, Timothy Noel

Metal-free Photocatalytic Cross-Electrophile Coupling enables C1 Homologation and Alkylation of Carboxylic Acids with Aldehydes

10.26434/chemrxiv-2023-fcl2j

Posted

Nov 16, 2023

Carlos Cuadrado Collados, Christoph Huber, Jakob Söllner, Jan-Paul Grass, Alexandra Inayat, Rustam Durdyyev, Ana Smith, Dorothea Wisser, Martin Hartmann, Matthias Thommes

Quantitative Assessment of Hydrophilicity/Hydrophobicity in Mesoporous Silica by combining Adsorption, Liquid Intrusion and solid-state NMR spectroscopy

10.26434/chemrxiv-2023-tgk5g-v3

Posted

Nov 16, 2023

Maxim S. Panov, Dmitrii M. Nikolaev, Andrey A. Shtyrov, Sergey Yu. Vyazmin, Andrey S. Mereshchenko, Andrey V. Vasin, Mikhail N. Ryazantsev

Ruthenium-Based Electrode Modified by Gold Particles as Voltammetric Sensor for Non-Enzymatic Epinephrine Detection

10.26434/chemrxiv-2023-xzt9f

Posted

Nov 16, 2023

Daniel Lee, Simon Latour, Michael Emblem, Hunter Clark, Jobette Santos, Jaewan Jang, Alison McGuigan, Mark Nitz

Characterization of an N-Allylglyoxylamide Based Bioorthogonal Nitrone Trap

10.26434/chemrxiv-2022-bk73l-v3

Posted

Nov 16, 2023

Lei Wang, Clodette Punzalan, Bekim Bajrami, Louis Riel, Bin Deng, Amy Howell, Xudong Yao

Multiplying Identifiability of Clickable Peptides Using One-Pot Tagging of Homologous Biotinyl Azides

10.26434/chemrxiv-2023-8w3vf-v2

Posted

Nov 16, 2023

Keli Kuang, Chunyan Li, Fatlinda Maksut, Deepanjan Ghosh, Robin Vinck, Maoling Wang, Joël Poupon, Run Xiang, Wen Li, Fei Li, Zhu Wang, Junrong Du, Marie-Paule Teulade-Fichou, Gilles Gasser, Sophie Bombard, Tao JIA

A G-quadruplex-binding platinum complex induces cancer mitochondrial dysfunction in vitro and in vivo independently of ROS induction

10.26434/chemrxiv-2023-npl8r

Posted

Nov 16, 2023

Bang An, Litao Zhou, Shuai Liu, Feichen Cui, Jiajun Yan, Yifan Li

Radical Homopolymerization of Linear α-Olefins Enabled by Cyano Group Migration

10.26434/chemrxiv-2023-sj7c1

Posted

Nov 16, 2023

Subhash Garhwal, Sakthi Raje, Katarzyna Młodzikowska-Pieńko, Tofayel Sheikh Mohammed, Ron Raphaeli, Natalia Fridman, Linda Shimon, Renana Poranne, Graham de Ruiter

Reversible 1,2-Methyl Migration to an N-Heterocyclic Carbene in a PCNHCP Cobalt(I) Complex Enables Stereoselective (E and Z) Allyl Ether Isomerization

10.26434/chemrxiv-2023-ltgjf

Posted

Nov 16, 2023

Sakthi Raje, Tofayel Sheikh Mohammed, Graham de Ruiter

A Neutral PCNHCP Co(I)-Me Pincer Complex as a Universal Catalyst for N-Allylic Isomerization

10.26434/chemrxiv-2023-0x9fj

Posted

Nov 16, 2023

Rajadurai Chandrasekar, Mehdi Rohullah, Vuppu Vinay Pradeep, Shruti Singh

Mechanically-controlled multifaceted dynamic transformations in twisted organic crystal waveguides

10.26434/chemrxiv-2023-7n8kp

Posted

Nov 16, 2023

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

Charge Transfer Mechanism in Guanine-based Self-Assembled Monolayers on a Gold Surface

10.26434/chemrxiv-2023-jmslr

Posted

Nov 16, 2023

Frédéric Célerse, Louis Lagardère, Yasmine Bouchibti, Florian Nachon, Laurent Verdier, Jean-Philip Piquemal, Etienne Derat

Unveiling the Full Dynamical and Reactivity Profiles of Acetylcholinesterase: A Comprehensive All-Atom Investigation

10.26434/chemrxiv-2023-6wb3g

Posted

Nov 17, 2023

Simone Gallarati, Puck van Gerwen, Ruben Laplaza, Lucien Brey, Alexander Makaveev, Clemence Corminboeuf

A Genetic Optimization Strategy with Generality in Asymmetric Organocatalysis as Primary Target

10.26434/chemrxiv-2023-4nxt8

Posted

Nov 17, 2023

Qiaoyu Zhang, Qianqian Chen, Sason Shaik, Binju Wang

Flavin-N5OOH: A powerful nucleophile and base in nature

10.26434/chemrxiv-2023-4pl7l-v2

Posted

Nov 17, 2023

Baptiste Py, Adeleke Maradesa, Francesco Ciucci

Theoretical and Experimental Study of the Distribution of Capacitive Times

10.26434/chemrxiv-2023-gms2t

Posted

Nov 17, 2023

Ray Miyazaki, Kendra S. Belthle, Harun Tüysüz, Lucas Foppa, Matthias Scheffler

Materials Genes of CO2 Hydrogenation on Supported Cobalt Catalysts: an AI Approach Integrating Theoretical and Experimental Data

10.26434/chemrxiv-2023-xx4f1

Posted

Nov 17, 2023

Harnoor Kaur, Bennett Marshall

Real adsorbed solution theory model for the adsorption of CO2 from humid gas on CALF-20

10.26434/chemrxiv-2023-2cp2c

Posted

Nov 17, 2023

Shubin Liu, Xiaoyan An, Wenbiao Zhang, Xin He, Meng Li, CHunying Rong

Density-based Reactivity Theory Applied to Excited States

10.26434/chemrxiv-2023-1lr0c

Posted

Nov 17, 2023

Kinetic Asymmetry and Directionallity of Nonequilibrium Molecular Systems

Raymond Dean Astumian

10.26434/chemrxiv-2023-pp9p5

Posted

Nov 17, 2023

Haojun Jia, Chenru Duan, Ilia Kevlishvili, Aditya Nandy, Mingjie Liu, Heather Kulik

Computational Discovery of Codoped Single-Atom Catalysts for Methane-to-Methanol Conversion

10.26434/chemrxiv-2023-3fk6j

Posted

Nov 17, 2023

William D.H. Stinson, Robert S. Stinson, Jingjing Jin, Zejie Chen, Mingjie Xu, Fikret Aydin, Yinxian Wang, Marco F. Calegari Andrade, Xiaoqing Pan, Tuan Anh Pham, Katherine E. Hurst, Tadashi Ogitsu, Shane Ardo, Daniel V. Esposito

Probing the Actives Sites of Oxide Encapsulated Electrocatalysts with Controllable Oxygen Evolution Selectivity

10.26434/chemrxiv-2023-zd7mz

Posted

Nov 17, 2023

Scott Docherty, Laura Völker, Alexander Yakimov, René Verel, Christophe Copéret

71Ga NMR Signatures of Lewis and Brønsted Acid Sites in Gallium Silicates Evidenced and Deciphered upon Interaction with Probe Molecules

10.26434/chemrxiv-2023-mp1r9-v2

Posted

Nov 17, 2023

MUNIA SULTANA, Sayan Paul, Ankan Paul

Implicating the Role of Au-H Bonds in Photochemical N2 Fixation by Ruthenium Doped Gold Clusters

10.26434/chemrxiv-2023-sz1mn-v2

Posted

Nov 17, 2023

Quantum Particle-in-a-Sandbox: A video game that explores the time-dependent wave function for any arbitrary one-dimensional potential

Dhabih Chulhai

10.26434/chemrxiv-2022-7fkzw-v3

Posted

Nov 17, 2023

Richard Fox, Daniel Bailey, Jennifer Obligacion, Niginia Borlinghaus, Wilfried Braje, Xiaoyong Li, Subha Mukherjee, Adeline Schoen, Timothy Towne, Stella Vukelic

A Chemistry in Water Reproducibility Study: Learnings from a Pre-Competitive, Multi-Company Collaboration

10.26434/chemrxiv-2023-mgww0

Posted

Nov 17, 2023

Megan Bryden, Francis Millward, Oliver Lee, Lauren Cork, Malte Gather, Andreas Steffen, Eli Zysman-Colman

Lessons Learnt in Photocatalysis - the Influence of Solvent Polarity and the Photostability of the Photocatalyst

10.26434/chemrxiv-2023-xz19l

Posted

Nov 17, 2023

Kenneth Lopez Perez, Taewon Kim, Ramon Miranda-Quintana

iSIM: Instant Similarity

10.26434/chemrxiv-2023-fxlxg

Posted

Nov 17, 2023

Mehrafshan Jafari, John Benedict Russell, Hanna Lee, Digvijayee Pal, Zhihiu Miao, Michael Gau, Patrick Carroll, Brent Sumerlin, Adam Veige, Mu-Hyun Baik, Daniel Mindiola

Vanadium Alkylidyne Initiated Cyclic Polymer Synthesis: The importance of a Deprotiovanadacyclobutadiene Moiety.

10.26434/chemrxiv-2023-97n13

Posted

Nov 17, 2023

Vincent van der Puyl Lovett, Lingran Kong, Xu-cheng Gan, Ryan Shenvi

Single catalyst double outer-sphere alkene cross-coupling

10.26434/chemrxiv-2023-zw9c2

Posted

Nov 17, 2023

Kensuke Suga, Takuya Yamakado, Shohei Saito

Dual Ratiometric Fluorescence Monitoring of Mechanical Polymer Chain Stretching and Subsequent Strain-Induced Crystallization

10.26434/chemrxiv-2023-5vpzk-v2

Posted

Nov 17, 2023

Yaoyukun Jiang, Ning Ding, Qianzhen Shao, Sebastian Stull, Zihao Cheng, Zhongyue Yang

Investigating the Non-Electrostatic Component of Substrate Positioning Dynamics

10.26434/chemrxiv-2023-5510r-v3

Posted

Nov 17, 2023

Sadia Rani, Samina Aslam, Kiran Lal, Sobia Noreen, Khadeeja Ali Mohammed Alsader, Riaz Hussain, Bahareh Shirinfar, Nisar Ahmed

Electrochemical C–H/C–C Bond Oxygenation: A Potential Technology for Plastic Depolymerization

10.26434/chemrxiv-2023-25548-v2

Posted

Nov 17, 2023

Anton Ashuiev, Florian Allouche, Md. Ashraful Islam, José P. Carvalho, Kevin J. Sanders, Matthew P. Conley, Daniel Klose, Giuseppe Lapadula, Michael Wörle, Dirk Baabe, Marc D. Walter, Andrew J. Pell, Christophe Copéret, Gunnar Jeschke, Guido Pintacuda, Richard A. Andersen

Geometry and Electronic Structure of Yb(III)[CH(SiMe3)2]3 from EPR and solid-state NMR augmented by Computations

10.26434/chemrxiv-2023-ksfb4-v2

Posted

Nov 17, 2023

Yuxiang Cai, Roel Michiels, Federica De Luca, Erik Neyts, Xin Tu, Annemie Bogaerts, Nick Gerrits

Improving Molecule-Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2 Hydrogenation

10.26434/chemrxiv-2023-jbx2f-v2

Posted

Nov 17, 2023

Anne-Déborah C. Nguindjel, Stan C. M. Franssen, Peter A. Korevaar

Reconfigurable droplet-droplet communication mediated by photo-chemical Marangoni flows.

10.26434/chemrxiv-2023-r5cp0

Posted

Nov 17, 2023

Dil K. Limbu, Farnaz A. Shakib

SHARP pack: A modular software for incorporating nuclear quantum effects into non-adiabatic quantum dynamic simulations in condensed phases

10.26434/chemrxiv-2023-wv1rv

Posted

Nov 17, 2023

Kijeong Kwac, Nan Yang, Matthew Ryan, Martin Zanni, Minhaeng Cho

Molecular dynamics simulation study of water structure and dynamics on the gold electrode surface with adsorbed 4-mercaptobenzonitrile

10.26434/chemrxiv-2023-vtljm

Posted

Nov 17, 2023

Nikolas Burton, Keriann M Backus

sCIP-ing towards streamlined chemoproteomics

10.26434/chemrxiv-2023-0szhj

Posted

Nov 17, 2023

Ralph Aderorho, Shadrack Wilson Lucas, Christopher Chouinard

Separation and Characterization of Synthetic Cannabinoid Metabolite Isomers using SLIM High-Resolution Ion Mobility-Tandem Mass Spectrometry (HRIM-MS/MS)

10.26434/chemrxiv-2023-t9pxs

Posted

Nov 17, 2023

Miriam Nnadili, Andrew Okafor, Teslim Olayiwola, David Akinpelu, Jose Romagnoli

Generative AI-Driven Molecular Design: Combining Predictive Models and Reinforcement Learning for Tailored Molecule Generation

10.26434/chemrxiv-2023-wcrv3

Posted

Nov 17, 2023

D. Christopher Braddock, Siwoo Lee, Henry S. Rzepa

SWERN Oxidation. Transition State Theory is OK

10.26434/chemrxiv-2023-vcmcl

Posted

Nov 17, 2023

Wenbin Xu, Elias Diesen, Tianwei He, Karsten Reuter, Johannes T. Margraf

Discovering high entropy alloy electrocatalysts in vast composition spaces with multi-objective optimization

10.26434/chemrxiv-2023-d563d

Posted

Nov 17, 2023

Kasper B. Pedersen, Luís Borges-Araújo, Amanda D. Stange, Paulo C. T. Souza, Siewert-Jan Marrink, Birgit Schiøtt

OLIVES: A Go-like Model for Stabilizing Protein Structure via Hydrogen Bonding Native Contacts in the Martini 3 Coarse-Grained Force Field

10.26434/chemrxiv-2023-6d61w

Posted

Nov 17, 2023

Muyu Lu, Fengyu Gao, Xiaolong Tang, Linjiang Chen

GPT-4-powered analysis and prediction of experiments through an effective chain-of-thought prompting strategy: a case study of selective catalytic reduction of NOx with NH3 by metal-oxide composites

10.26434/chemrxiv-2023-gxmxr

Posted

Nov 17, 2023

Harry Morgan, William Laderer, Anastassia Alexandrova

δ-bonding and spin-orbit coupling make SrAg4Sb2 a topological insulator

10.26434/chemrxiv-2023-qzj4t-v2

Posted

Nov 20, 2023

Michael Fischer, Jakob Brauer

Studying the adsorption of emerging organic contaminants in zeolites with dispersion-corrected density functional theory calculations: From numbers to recommendations

10.26434/chemrxiv-2022-nz7rz-v2

Posted

Nov 20, 2023

Shannon Bonke, Giovanni Trezza, Luca Bergamasco, Hongwei Song, Santiago Rodríguez-Jiménez, Leif Hammarström, Eliodoro Chiavazzo, Erwin Reisner

Multi-Variable Multi-Metric Optimisation of Self-Assembled Photocatalytic CO2 Reduction Performance using Machine Learning Algorithms

10.26434/chemrxiv-2023-g5hkm

Posted

Nov 20, 2023

Irene Quiros, Maria Martin, Miguel Gomez-Mendoza, Maria Jesus Cabrera-Afonso, Marta Liras, Israel Fernandez, Luis Novoa, Mariola Tortosa

Isonitriles as Alkyl Radical Precursors in Visible-Light Mediated Hydro– and Deuterodeamination Reactions

10.26434/chemrxiv-2023-bv1fp

Posted

Nov 20, 2023

Qikai Sun, Quanquan Wang, Wenzhuo Qin, Kaiyu Jiang, Gang He, Ming Joo Koh, Gong Chen

Copper/photoredox catalysis enables desulfonylative radical N-glycosylation

10.26434/chemrxiv-2023-6grrn

Posted

Nov 20, 2023

Olukayode Majekodunmi, Sevgi Kilic, Ekrem Ozdemir

Contributory roles of concentration and pH in CaCO3 growth inhibition by additive Ca2+ ions

10.26434/chemrxiv-2023-bmn60

Posted

Nov 20, 2023

Kuntal Ghosh, Timothy Loose, Gregory Voth

Can a Coarse-grained Water Model Capture the Key Physical Features of the Hydrophobic Effect?

10.26434/chemrxiv-2023-jqqst-v2

Posted

Nov 20, 2023

Kianoosh Sattari, Yuchao Wu, Zhenru Chen, Alireza Mahjoubnia, Changhua Su, Jian Lin

Physics Constrained Multi-objective Bayesian Optimization to Accelerate 3D Printing of Thermoplastics

10.26434/chemrxiv-2023-cck1b-v2

Posted

Nov 20, 2023

Mostafa Radwan, Christopher Cairo

Bioisosteres at C9 of 2,3-didehydro-5-N-acetyl neuraminic acid identify selective inhibitors of NEU3

10.26434/chemrxiv-2023-0gdp5-v2

Posted

Nov 20, 2023

Zihan Zhao, Shuren Zhang, Ning Jiang, Wenjie Zhu, Siyang Liu, Wenhao Yu, Yuhao Bai, Yulin Zhang, Hongqiao Guo, Zijian Guo, Rong Yang, Jie Li

Patient-derived Immunocompetent Tumor Organoids: A Platform for Chemotherapy Evaluation in the Context of T-cell Recognition

10.26434/chemrxiv-2023-xvl1b-v2

Posted

Nov 20, 2023

Reagan Miller, Nick Byrnes, Austin Carlson, Enakshi Dey, Karen Navarro, Ryan Madigan, Benjamin Jones, Frank Foss

Barium Ion Sensing with Commercial IPG K+ Molecular Probes

10.26434/chemrxiv-2023-wxpbh-v2

Posted

Nov 20, 2023

Isaac Yu, Kyan D'Angelo, Ángel Hernandez-Mejías, Nanrun Cheng, John Hartwig

2-Aminophenanthrolines Enable the Mild, Undirected Borylation of Alkyl C–H Bonds

10.26434/chemrxiv-2023-0l7fm

Posted

Nov 20, 2023

Rayan Alaufey, Lingyan Zhao, Andrew Lindsay, Tana Siboonruang, Qin Wu, John Keith, Ezra Wood, Maureen Tang

Interplay of catalyst corrosion and homogeneous reactive oxygen species in electrochemical ozone production

10.26434/chemrxiv-2023-pj1tw

Posted

Nov 20, 2023

Michael Pung, Brandon Jolly, Chong Liu

Electrochemical NO Generation: Past, Present, and Future

10.26434/chemrxiv-2023-fbtc1

Posted

Nov 20, 2023

Sophie Corner, Gemma Gransbury, Inigo Vitorica-Yrezabal, George Whitehead, Nicholas Chilton, David Mills

Halobenzene adducts of a dysprosocenium single-molecule magnet

10.26434/chemrxiv-2023-9l4wm

Posted

Nov 20, 2023

Koichi Handa, Morgan Thomas, Michiharu Kageyama, Takeshi Iijima, Andreas Bender

On The Difficulty of Validating Molecular Generative Models Realistically: A Case Study on Public and Proprietary Data

10.26434/chemrxiv-2023-lbvgn-v2

Posted

Nov 20, 2023

N Usharani, Ramagiri Praveen Kumar, Arnab Bhattacharyya, A Raju

Coagulation and crystallinity in Sn (II, IV) oxide as an electron transfer layer

10.26434/chemrxiv-2023-v99p5

Posted

Nov 20, 2023

Nabankur Dasgupta, Qian Mao, Adri van Duin

Computationally guided synthesis of carbon coated mesoporous silica materials

10.26434/chemrxiv-2023-vpldb

Posted

Nov 20, 2023

Goran Giudetti, Madhubani Mukherjee, Samprita Nandi, Sraddha Agrawal, Oleg Prezhdo, Aiichiro Nakano

Exploring the Global Reaction Coordinate for Retinal Photoisomerization: A Graph Theory-Based Machine Learning Approach

10.26434/chemrxiv-2023-ll6p7

Posted

Nov 20, 2023

Dustin Klein, Emilio Rivera, Richard Caprioli, Jeffrey Spraggins

Imaging mass spectrometry of isotopically-resolved intact proteins on a trapped ion-mobility quadrupole time-of-flight mass spectrometer

10.26434/chemrxiv-2023-85m7b

Posted

Nov 20, 2023

Chenghan Sun, Rajat Goel, Ambarish Kulkarni

Developing Cheap but Useful Machine Learning based Models for Investigating High-Entropy Alloy Catalysts

10.26434/chemrxiv-2023-tmr8q

Posted

Nov 20, 2023

Debbie Zhuang, Michael Li, Vivek Lam, Richard Braatz, William Chueh, Martin Bazant

Physics-Informed Design of Hybrid Pulse Power Characterization (HPPC) Tests for Rechargeable Batteries

10.26434/chemrxiv-2023-nk6wj

Posted

Nov 20, 2023

Adrian Frandsen, Kateřina Minhová, Jan Rossmeisl, Petr Krtil

Lattice oxygen evolution in rutile Ru(1−x)Ni(x)O2 electrocatalysts

10.26434/chemrxiv-2023-7n4mg

Posted

Nov 20, 2023

Maximum and Comparative Efficiency Calculations for Integrated Capture and Conversion CO2

Aaron Appel, Jenny Yang

10.26434/chemrxiv-2023-m34cq

Posted

Nov 21, 2023

Sarah Chen, Chang Liu, George Liu, Jonathan Rittle

A Widespread, Diiron-dependent Diterpenoid Hydroxylase

10.26434/chemrxiv-2023-pfz5g

Posted

Nov 21, 2023

Merlijn van Haren, Brent Visser, Evan Spruijt

Probing the surface charge of condensates using microelectrophoresis

10.26434/chemrxiv-2023-tgtd7

Posted

Nov 21, 2023

Ennio Lavagnini, Jonathan Booth, Katy Helm, Ferdaous El-Benni, Patrick Warren, David Bray, Richard Anderson

Simulating micelle self-assembly to assess potential for viscosity build in surfactant formulations

10.26434/chemrxiv-2023-87xb7

Posted

Nov 21, 2023

Chriso Thomas, Nicholas White

Low symmetry and functionalised organic cages prepared using Eglinton and Sonogashira coupling reactions

10.26434/chemrxiv-2023-41n69

Posted

Nov 21, 2023

Grayson Deysher, Jin An Sam Oh, Yu-Ting Chen, Baharak Sayahpour, So-Yeon Ham, Diyi Cheng, Phillip Ridley, Ashley Cronk, Sharon Wan-Hsuan Lin, Kun Qian, Long Hoang Bao Nguyen, Jihyun Jang, Ying Shirley Meng

An Anode-Free Sodium All-Solid-State Battery

10.26434/chemrxiv-2023-tkcd9

Posted

Nov 21, 2023

Yanfeng Fang, Hong Yang, Yuhua Hou, Yanfei Shen, Songqin Liu, Yuanjian Zhang

Insight on Shallow Trap States in Boosting Electrochemiluminescence of Carbon Nitrides

10.26434/chemrxiv-2023-j264l

Posted

Nov 21, 2023

Oliver Lee, Nidhi Sharma, Alexanadra Slawin, Yoann Olivier, Ifor Samuel, Malte Gather, Eli Zysman-Colman

Evaluation of acenes as potential acceptors in thermally activated delayed fluorescence emitters and the promise of a phenoxazine-naphthalene emitter for OLEDs

10.26434/chemrxiv-2023-gpxww

Posted

Nov 21, 2023

Sophie Corner, Gemma Gransbury, Inigo Vitorica-Yrezabal, George Whitehead, Nicholas Chilton, David Mills

Synthesis and Magnetic Properties of Bis-Halobenzene Decamethyldysprosocenium Cations

10.26434/chemrxiv-2023-0g6qg

Posted

Nov 21, 2023

Ana Díaz-Fernández, Simona Ranallo, Francesco Ricci

Enzyme-Linked DNA Displacement (ELIDIS) Assay for Ultrasensitive Electrochemical Detection of Antibodies

10.26434/chemrxiv-2023-ncq8c-v2

Posted

Nov 21, 2023

Agriculture and Food Chemistry

Thao Thi Phuong Tran, Ninh Thi Pham, Nhiem Xuan Nguyen, Chien Van Tran, Loc Van Tran, Luu Thi Nguyen, Dung Thi Nguyen, Ni Thi Ngoc Huynh, Tri Luong Nguyen, Yen Thi Hoang Be, Michelle Garrett, Christopher Serpell, Sung Van Tran

Comparison of organic and conventional production methods in accumulation of biomass and bioactive compounds in Centella asiatica (L.) urban

10.26434/chemrxiv-2023-q9vvc

Posted

Nov 21, 2023

Manik Bhosale, Caroline Schmidt, Philipp Penert, Gauthier Studer, Birgit Esser

Anion-Rocking Chair Batteries with Tuneable Voltage using Viologen- and Phenothiazine Polymer-based Electrodes

10.26434/chemrxiv-2023-5nx25-v2

Posted

Nov 21, 2023

Omer Markovitch, Juntian Wu, Otto Sijbren

Binding of precursors to replicator assemblies can improve replication fidelity and mediate error correction

10.26434/chemrxiv-2023-qx7p8

Posted

Nov 21, 2023

Elisabeth Söderberg, Kerstin Felicitas von Borries, Ulf Norinder, Mark Petchey, Swapnil Chavan, Hanna Holmquist, Magnus Johansson, Ian Cotgreave, Martin Hayes, Peter Fantke, Per-Olof Syrén

A safer and more sustainable by design perspective in biocatalytic amide-bond coupling of in silico controlled chemical space

10.26434/chemrxiv-2023-x8f25

Posted

Nov 21, 2023

Stefano Racioppi, Per Hyldgaard, Martin Rahm

Quantifying Atomic Volume, Partial Charge and Electronegativity in Condensed Phases

10.26434/chemrxiv-2023-rl160

Posted

Nov 21, 2023

Karen Schaefer, Chih-Yin Liu, Andreas Meyer, Hendrik Schlicke, Tobias Vossmeyer, Carmen Herrmann

Cross-Linked Gold Nanoparticle Assemblies: What can we Learn from Single Flat Interfaces?

10.26434/chemrxiv-2023-mm3jk

Posted

Nov 21, 2023

Miriam Bassler, Jonas Hiller, Frank Wackenhut, Sven zur Oven-Krockhaus, Philipp Frech, Felix Schmidt, Christoph Kertzscher, Tim Rammler, Rainer Ritz, Kai Braun, Marcus Scheele, Alfred J. Meixner, Marc Brecht

Fluorescence lifetime imaging unravels the pathway of glioma cell death upon hypericin-induced photodynamic therapy

10.26434/chemrxiv-2023-k0fqx

Posted

Nov 21, 2023

Shaoning Zhang, Shengan Wu, Jinkwang Hwang, Kazuhiko Matsumoto, Rika Hagiwara

Unprotected organic cations – the dilemma of highly Li salt-concentrated ionic liquid electrolytes

10.26434/chemrxiv-2023-ql47k

Posted

Nov 21, 2023

Katerina V. Djambazova, Katherine N. Gibson-Corley, Jeffrey A. Freiberg, Richard M. Caprioli, Eric P. Skaar, Jeffrey M. Spraggins

MALDI TIMS IMS Reveals Ganglioside Molecular Diversity within Murine S. aureus Soft Tissue Abscesses.

10.26434/chemrxiv-2023-whtvz

Posted

Nov 21, 2023

Johnny Wang, William Lyon, David MacMillan

Alkene Dialkylation via Triple Radical Sorting

10.26434/chemrxiv-2023-q4whd

Posted

Nov 21, 2023

Matthew Witman, Norman Bartelt, Sanliang Ling, Pinwen Guan, Lauren Way, Mark Allendorf, Vitalie Stavila

Phase diagrams of alloys and their hydrides via on-lattice graph neural networks and limited training data

10.26434/chemrxiv-2023-2w7w7

Posted

Nov 21, 2023

Solai Pandidurai, Venkata Surya Kumar Choutipalli, Venkatesan Subramanian, Govindasamy Sekar

Organocatalyzed Enantio- and Diastereoselective Domino [3+2]-Dipolar Cycloaddition: Synthesis of Chiral Pyrrorlo-thiazine-2-carbaldehydes and Dihydropyrrole-3-carbaldehydes

10.26434/chemrxiv-2023-jx61g

Posted

Nov 21, 2023

Nastaran Khodaparastasgarabad, Manon Couture, Jesse Greener

A microfluidic study of the kinetics of bio-electrochemical oxidation of acetate by a Geobacter sulfurreducens biofilm

10.26434/chemrxiv-2023-f7mnr

Posted

Nov 21, 2023

Shape-Aware Synthon Search (SASS) for virtual screening of synthon-based chemical spaces

Chen Cheng, Paul Beroza

10.26434/chemrxiv-2023-68jzh

Posted

Nov 21, 2023

Nicholas Stiles Wilkins, James A. Sawada, Arvind Rajendran

Steam adsorption equilibrium data at 110°C on an activated carbon, Lewatit VP OC 1065, and CALF-20 using a microscale dynamic column breakthrough apparatus

10.26434/chemrxiv-2023-dgf39

Posted

Nov 22, 2023

Katharina Rund, Laura Carpanedo, Robin Lauterbach, Tim Wermund, Annette West, Luca Wende, Philipp Calder, Nils Helge Schebb

LC-ESI-HRMS - lipidomics of phospholipids – Characterization of extraction, chromatography and detection parameters

10.26434/chemrxiv-2023-d3wrv-v2

Posted

Nov 22, 2023

Jia Hao Soh, Thomas L.C. Jansen, Elisa Palacino-González

Controlling the Nonadiabatic Dynamics of the Charge-Transfer Process with Chirped-Pulses: Insights from a Double-Pump Time-Resolved Fluorescence Spectroscopy Scheme.

10.26434/chemrxiv-2023-tp7mj-v2

Posted

Nov 22, 2023

Shogo Yoshimoto, Satoshi Ishii, Ayane Kawashiri, Taishi Matsushita, Dirk Linke, Stephan Göttig, Volkhard Kempf, Madoka Takai, Katsutoshi Hori

Adhesion preference of the sticky bacterium Acinetobacter sp. Tol 5

10.26434/chemrxiv-2023-2dtwm-v6

Posted

Nov 22, 2023

Xiaoyang Wang, Yixing Wen, Yu Wang, Wei Li, Xueguang Lu, Wei You

7-Oxa-2,3-diazanorbornene: A One-Step Accessible Monomer for Living ROMP to Produce Backbone-Biodegradable Polymers

10.26434/chemrxiv-2023-ltf08-v3

Posted

Nov 22, 2023

Patrick Mollik, Alexander M. Frantz, Dominik P. Halter

Electrocatalytic Transfer Hydrogenation of 1-Octene with [(tBuPCP)Ir(H)(Cl)] and Water

10.26434/chemrxiv-2022-5r738-v2

Posted

Nov 22, 2023

Diana Kitka, Tímea Bebesi, Anikó Gaál, Judith Mihály, Zoltán Varga

Purification of extracellular vesicles by size-exclusion chromatography using cross-linked agarose gels: the role of pore size in lipoprotein contamination

10.26434/chemrxiv-2023-qs78r

Posted

Nov 22, 2023

Shivam Parashar, Alexander V. Neimark

Pore Structure Compartmentalization for Advanced Characterization of Metal-Organic Framework Materials

10.26434/chemrxiv-2023-wssrh-v2

Posted

Nov 22, 2023

Rituja Patil, Samantha Roenigk, Advay Shirwalkar, Qiudi Meng, James McKone

Unsupported Pt nanoparticles: Synthesis, Deactivation, and Hydrogen Electrocatalysis in Unpurified Electrolytes

10.26434/chemrxiv-2021-t2qzn-v2

Posted

Nov 22, 2023

Yusuke Matsuo, Masayuki Gon, Kazuo Tanaka, Shu Seki, Takayuki Tanaka

Synthesizing Aza[n]helicenes to the Limit: Hydrogen-bond-assisted Solubility and Benzannulation Strategy

10.26434/chemrxiv-2023-4z7z6

Posted

Nov 22, 2023

Rosie Madge, Abbey Jarvis, Wilgner Lima da Silva, Laura L. Driscoll, Paul A. Anderson, Peter R. Slater

Upcycling of low value end-of-life cathode material into next generation cathode materials

10.26434/chemrxiv-2023-hg9z8

Posted

Nov 22, 2023

Zhuorui Zhang, Ting Shen, Kaihao Chen, Junjie Zeng, Jun Ling, Xufeng Ni

Homo- and Hetero-Recyclable Polyesters with High Refractive Index from CO2, 1,3-Butadiene and Thiols

10.26434/chemrxiv-2023-pq6zg-v2

Posted

Nov 22, 2023

Miguel-Ángel Badillo-Ávila, Sepide Taleb, Brenda Carreno-Jiménez, Taraneh Mokabber, Rebeca Castanedo-Pérez, Gerardo Torres-Delgado, Beatriz Noheda, Mónica Acuautla

(001)-oriented Sr:HfO2 ferroelectric films deposited by a flexible chemical solution method

10.26434/chemrxiv-2023-8cxnf

Posted

Nov 22, 2023

Shahboz Yakubov, Bastian Dauth, Willibald Stockerl, Wagner M. da Silva, Ruth M. Gschwind, Joshua P. Barham

Protodefluorinated Selectfluor® Promotes Aggregative Activation of Selectfluor® for Efficient C(sp3)−H Fluorination Reactions

10.26434/chemrxiv-2023-3t26g

Posted

Nov 22, 2023

Yusran Yusran, Qihan Lin, Jiabin Xing, Yong-Sheng Li, Jiangshan Zhang, Tianhui Su, Lingyi Yang, Jinquan Suo, Liming Zhang, Qiaowei Li, Hui Wang, Qianrong Fang, Zhan-Ting Li, Dan-Wei Zhang

Structural Conjugation Tuning in Covalent Organic Frameworks Boosts Charge Transfer and Photocatalysis Performances

10.26434/chemrxiv-2023-ngx9d

Posted

Nov 22, 2023

Cristina Balogh, Isis N’Dala-Louika, Iurii Suleimanov, Anais Pons, Matthias Jouffrieau, Clément Camp, Laurent Veyre, Chloé Thieuleux, François Riobé, Olivier Maury

Luminescence of lanthanide complexes in mesoporous silica matrices: a textbook example of tris-dipicolinate europium complex adsorbed in SBA-15

10.26434/chemrxiv-2023-m38mp

Posted

Nov 22, 2023

Herbert Waldmann, Lin Wang, Furkan Yilmaz, Okan Yildirim, Beate Schölermann, Sukdev Bag, Luca Greiner, Axel Pahl, Sonja Sievers, Rebecca Scheel, Carsten Strohmann, Daniel Foley, Slava Ziegler, Michael Grigalunas

Discovery of a novel pseudo-natural product Aurora kinase inhibitor chemotype through morphological profiling

10.26434/chemrxiv-2023-tlwrm

Posted

Nov 22, 2023

Candide Champion, Marc Lehner, Albert A. Smith, Fabien Ferrage, Sereina Riniker

Unraveling Motion in Proteins by Combining NMR Relaxometry and Molecular Dynamics Simulations: A Case Study on Ubiquitin

10.26434/chemrxiv-2023-335gp

Posted

Nov 22, 2023

Emily K. Hockey, Nathan McLane, Korina Vlahos, Laura M. McCaslin, Leah G. Dodson

Matrix-Formation Dynamics Dictate Methyl Nitrite Conformer Abundance

10.26434/chemrxiv-2023-4vtc9

Posted

Nov 22, 2023

Juan Santiago Grassano, Jonathan Alexis Semelak, Ignacio Javier Pickering, Roitberg Adrian, Mariano Camilo Gonzalez Lebrero, Estrin Dario Ariel

Assessment of embedding schemes in a hybrid machine learning/classical potentials (ML/MM) scheme

10.26434/chemrxiv-2023-9r018

Posted

Nov 22, 2023

Application of enzyme-like MnO2 nanoparticles as cathode materials for Li-ion batteries

Saeed Reza Hormozi Jangi

10.26434/chemrxiv-2023-d0mbc

Posted

Nov 22, 2023

Alibasha Akbar, Mihir Ghosh

Corn Husk fused: Fe2O3 - A Symphony of Sustainable Solutions for Cationic Dyes

10.26434/chemrxiv-2023-lwb83

Posted

Nov 22, 2023

Marius Hervé, Bogdan Marekha, Sandra Mazerat, Talal Mallah, Marco Cammarata, Samir Matar, Stefan Haacke, Jeremie Leonard, Eric Collet

Detection of a Jahn-Teller Mode as an Ultrafast Fingerprint of Spin-transition-induced Charge Transfer in CoFe Prussian Blue Analogue

10.26434/chemrxiv-2023-4pxnk

Posted

Nov 22, 2023

Sachin Sharma, Justinas Palisaitis, Ivan Ivanov, Per Persson, Henrik Pedersen, Hans Högberg

The influence of carbon on polytype and growth stability of epitaxial hexagonal boron nitride films and layers

10.26434/chemrxiv-2023-2w1pr

Posted

Nov 22, 2023

Jonathan Currie, Jacob. R Dahlberg, Ester Lundberg, Linda Thunberg, Jonas Eriksson, Fritz Schweikart, Gunilla. A Nilsson, Eivor Örnskov

Stability Indicating Ion-Pair Reversed-Phase Liquid Chromatography Method for Modified mRNA

10.26434/chemrxiv-2021-mgx9q-v2

Posted

Nov 22, 2023

Alžbeta Kubincová, Sereina Riniker, Philippe Herny Hünenberger

Simulation of Aqueous Solutes Using the Adaptive Solvent-Scaling (AdSoS) Scheme

10.26434/chemrxiv-2023-f1fqx

Posted

Nov 22, 2023

Yuhua Jiang, Ahram Kim, Cahmlo Olive, Jared C. Lewis

Selective C-H Halogenation of Alkenes and Alkynes Using Flavin-Dependent Halogenases

10.26434/chemrxiv-2023-23r4l

Posted

Nov 22, 2023

Ahmad Hassan, Abdelrahman Refaie, Prince Aleta, Mohsen Afshari, Elmira Kalantari, Yuanyuan Fang, MOHAMMAD (MIM) RAHIMI

Reviving the Absorbent Chemistry of Electrochemically Mediated Amine Regeneration for Improved Point Source Carbon Capture

10.26434/chemrxiv-2023-7pn23

Posted

Nov 22, 2023

Yingtao Wu, Mingrui Li, Jiaqiong Sun, Guangfan Zheng, Qian Zhang

Synthesis of Axially Chiral Diaryl Ethers via NHCs-Catalyzed Desymmetrization Followed By Kinetic Resolution

10.26434/chemrxiv-2023-n9skl

Posted

Nov 22, 2023

Semih Cetindag, Aaditya Pendse, Richard J. Castellano, Pavel Rehak, Matthew Howard, Ku Wang, Joshua Yi, Robert F. Praino, Petr Kral, Liping Liu, Sangil Kim, Jerry W. Shan

Anomalous Diffusive and Electric-field-driven Ion Transport in Boron-Nitride Nanotubes

10.26434/chemrxiv-2023-w82kh

Posted

Nov 22, 2023

Bruce Lipshutz, Juan Caravez, Yuting Hu, Erfan Oftadeh, Kirabel Mamo

Preparation of a key intermediate en route to the anti-HIV drug lenacapavir

10.26434/chemrxiv-2023-wls6x

Posted

Nov 22, 2023

Anthony Wong, Matthew Hernandez, Jaden Lara, Francis Lam, Michael Trinh, Rory Kelly, Tatsumi Ochiai, Guodong Rao, David Britt, Nikolas Kaltsoyannis, Polly Arnold

Catalytic reduction of dinitrogen to silylamines by earth-abundant lanthanide and group 4 complexes

10.26434/chemrxiv-2022-gx6xl-v2

Posted

Nov 23, 2023

Shuai Liu, Xinzhu Shan, Xinghuan Ma, Xingdi Cheng, Chen Yang, Yixing Wen, Yuanyuan Zhao, Jingjiao Li, Shiwei Mi, Haonan Huo, Wei Li, Jiaqi Lin, Lei Miao, Xueguang Lu

Charge-assisted stabilization of lipid nanoparticles enables inhaled mRNA delivery for mucosal vaccination

10.26434/chemrxiv-2023-n079h

Posted

Nov 23, 2023

Markus Orsi, Boon Shing Loh, Cheng Weng, Wee Han Ang, Angelo Frei

Using Machine Learning to Predict the Antibacterial Activity of Ruthenium Complexes

10.26434/chemrxiv-2023-72srv-v2

Posted

Nov 23, 2023

Bartłomiej Fliszkiewicz, Marcin Sajdak

Towards quantum informed atom pairs

10.26434/chemrxiv-2023-pcbrw

Posted

Nov 23, 2023

Laurie Donnelly, Jian-Bin Lin, Benjamin Gelfand, Chia Yun Chang, Warren Piers

Ruthenium polyhydrides supported by rigid PCP pincer ligands: dynamic behaviour and reactions with CO2

10.26434/chemrxiv-2023-ljvn7

Posted

Nov 23, 2023

Kai Uwe Clausen, Alexander Schlimm, Katja Bedbur, Christian Näther, Thomas Strunskus, Ling Fu, Manuel Gruber, Richard Berndt, Felix Tuczek

Molybdenum(0) tricarbonyl complex supported by an azacalixpyridine ligand: Synthesis, characterization, surface deposition and conversion to a molybdenum(VI) trioxo complex with O2

10.26434/chemrxiv-2023-55ml6

Posted

Nov 23, 2023

Abdulla Siddiqui, Ahmed Jaber Al Shareef, Premanandh Jagadeesan

Investigation of extraneous peak reveals ethylene oxide in food supplements

10.26434/chemrxiv-2023-knlzg

Posted

Nov 23, 2023

Ze-Fan Yao, Yuyao Kuang, Hao-Tian Wu, Emil Lundqvist, Xin Fu, Natalie Celt, Jian Pei, Albert Yee, Herdeline Ann Ardona

Selective induction of molecular- to tissue-level anisotropy on peptide-based optoelectronic cardiac biointerfaces

10.26434/chemrxiv-2023-rk9xj

Posted

Nov 23, 2023

Elham Foadian, Jonghee Yang, Yipeng Tang, Summer B. Harris, Christopher M. Rouleau, Syed Joy, Kenneth R. Graham, Benjamin J. Lawrie, Bin Hu, Mahshid Ahmadi

Decoding the Broadband Emission of Two-Dimensional Pb-Sn Halide Perovskites through High-Throughput Exploration

10.26434/chemrxiv-2023-wttkj

Posted

Nov 23, 2023

Kartik Sau, Shigeyuki Takagi, Tamio Ikeshoji, Kazuaki Kisu, Ryuhei Sato, Egon Campos dos Santos, Hao Li, Rana Mohtadi, Shin-ichi Orimo

Unlocking the Secrets of an Ideal Solid Fast Ion Conductor

10.26434/chemrxiv-2023-zmcl9

Posted

Nov 23, 2023

Konstantin Khivantsev, Miroslaw A. Derewinski, Libor Kovarik, Janos Szanyi, Nicholas R. Jaegers

Achieving controllable distribution of metal cations (Pd, Pt, Ni, Cr, Cu) in a zeolite either as [M(II)-OH]/1Al or M(II)/2Al provides novel mechanistic insights for adsorptive and catalytic reactions

10.26434/chemrxiv-2023-6t62h

Posted

Nov 23, 2023

Rahul Mondal, Matthew Evans, Dat Nguyen, Thayalan Rajeshkumar, Laurent Maron, Cameron Jones

Steric Control of Mg‒Mg Bond Formation vs N2 Activation in the Potassium Reduction of Bulky Magnesium Diamide Complexes

10.26434/chemrxiv-2023-2nl1z

Posted

Nov 23, 2023

Kazuki Tomota, Jialun Li, Hideya Tanaka, Masaaki Nakamoto, Takumi Tsushima, Hiroto Yoshida

A Solution to protodeborylation problem: weak base-promoted direct cross-coupling of naphthalene-1,8-diaminato-substituted arylboron compounds

10.26434/chemrxiv-2023-hgw0g

Posted

Nov 23, 2023

Julie Macleod, Stephen Thomas

Hidden Boron Catalysis: A Simple Colourimetric Indicator

10.26434/chemrxiv-2023-0p4pb

Posted

Nov 23, 2023

Anuradha Jagtap, Pawan Kumar, Sharad Gupta, Abharana N, Shambu Jha, Dibyendu Bhattacharyya, Thalasseril Ajithkumar, Vinod Prabhakaran

Atmospheric pressure continuous flow methane oxidation to methanol and acetic acid using H2O2 over Au-Fe catalyst

10.26434/chemrxiv-2023-h00ht

Posted

Nov 23, 2023

Marc H. Garner, J. Terence Blaskovits, Clémence Corminboeuf

Enhanced inverted singlet-triplet gaps in azaphenalenes and non-alternant hydrocarbons

10.26434/chemrxiv-2023-m2ss0

Posted

Nov 23, 2023

Stephen Tatarchuk, Rachelle Choueiri, Alexander MacKay, Shayne Johnston, William Cooper, Kayla Snyder, Jury Medvedev, Anna Klinkova, Leanne Chen

Understanding the Mechanism of Urea Oxidation from First-Principles Calculations

10.26434/chemrxiv-2023-5856d-v2

Posted

Nov 24, 2023

Kenneth Lopez Perez, Juan Avellaneda Tamayo, Lexin Chen, Edgar Lopez Lopez, K. Euridice Juarez Mercado, Jose Luis Medina Franco, Ramon Miranda-Quintana

Molecular Similarity: Theory, Applications, and Perspectives

10.26434/chemrxiv-2023-cs3wb

Posted

Nov 24, 2023

Amin Bakhshandeh, Yan Levin

Canonical titration simulations

10.26434/chemrxiv-2023-w7vx9

Posted

Nov 24, 2023

Can tunneling current in molecular junctions be so strongly temperature dependent to challenge a hopping mechanism? Analytical formulas answer this question and provide important insight into large area junctions

Ioan Baldea

10.26434/chemrxiv-2023-qmkqf

Posted

Nov 24, 2023

Yannic Müllers, Ahmad Shahir Sadr, Matthias Schenderlein, Nazim Pallab, Mehdi D. Davari, Ulrich Glebe, Martin Reifarth

Acrylate-derived RAFT polymers for enzyme hyperactivation – Boosting the α-chymotrypsin enzyme activity using tailor-made poly(2-carboxyethyl)acrylate (PCEA)

10.26434/chemrxiv-2023-pfr8d

Posted

Nov 24, 2023

Ioanna Christodoulou, Effrosyni Gkaniatsou, Flavien Bourdreux, Mohamed Haouas, Nathalie Steunou, Gilles Patriarche, Chakib Djediat, Aurélie Pagnon-Minot, Charlotte Lecerf, Marion Lopez, Emmanuel Chereul, Brigitte Reveil, Sandra Audonnet, Aymric Kisserli, Thierry Tabary, Jacques HM Cohen, Clémence Sicard

Al-fumarate, a Metal-Organic Framework encapsulating antigen as a potent, versatile and resorbable vaccine adjuvant

10.26434/chemrxiv-2023-hhw0t

Posted

Nov 24, 2023

Sen Wu, Yan-Nan Hu, Dianming Sun, Kai Wang, Xiaohong Zhang, Eli Zysman-Colman

Fluorene-fused Dimeric Carbonyl/amine Multiresonant Thermally Activated Delayed Fluorescence Emitter for Efficient Green OLEDs

10.26434/chemrxiv-2023-3rwq9

Posted

Nov 24, 2023

Christian Schmitt, Nicola Da-Roit, Marco Neumaier, Carina B. Maliakkal, Di Wang, Thilo Henrich, Christian Kübel, Manfred Kappes, Silke Behrens

Continuous flow synthesis of atom-precise platinum clusters

10.26434/chemrxiv-2023-m8t5r

Posted

Nov 24, 2023

Pedro Jesus Tortajada Palmero, Therese Kärnman, Pablo Martínez-Pardo, Charlotte Nilsson, Hanna Holmquist, Magnus J. Johansson, Belén Martín-Matute

Electrochemical Reduction of Alkenes over a Nickel Foam Guided by Life Cycle, Safety and Toxicological Assessments

10.26434/chemrxiv-2023-p4q71

Posted

Nov 24, 2023

Eva Meeus, María Álvarez, Emma Koelman, Pedro J. Pérez, Joost N. H. Reek, Bas de Bruin

Copper-Catalyzed Sulfimidation in Aqueous Media: a Fast, Chemoselective and Biomolecule-Compatible Reaction

10.26434/chemrxiv-2023-lwnwj

Posted

Nov 24, 2023

Juan Viguera Diez, Sara Romeo Atance, Ola Engkvist, Simon Olsson

Generation of conformational ensembles of small molecules via Surrogate Model-Assisted Molecular Dynamics

10.26434/chemrxiv-2023-sx61w

Posted

Nov 24, 2023

Agriculture and Food Chemistry

Alexandra Chrysanthou, Minerva Bosch-Fortea, Ali Zarbakhsh, Julien Gautrot

Interfacial Mechanics of b-Casein and Albumin Mixed Protein Assemblies at Liquid-Liquid Interfaces

10.26434/chemrxiv-2023-m29g4

Posted

Nov 24, 2023

Aleksei Makogon, Jean-Marc Noël, Frédéric Kanoufi, Viacheslav SHKIRSKIY

Deciphering the Interplay Between Local and Global Dynamics of Anodic Metal Oxidation

10.26434/chemrxiv-2023-stbm1-v3

Posted

Nov 24, 2023

Hillary Dequina, Logan Vine, Joseph Robey, William Raskopf, Jennifer Schomaker

Progress Towards the Total Synthesis of Nogalamycin using a Benzyne Cycloaddition Strategy

10.26434/chemrxiv-2023-jprqd-v2

Posted

Nov 27, 2023

Y. M. Nuwan D. Y. Bandara, Shankar Dutt, Buddini Karawdeniya, Jugal Saharia, Patrick Kluth, Antonio Tricoli

A Robust Parallel Computing Data Extraction Framework for Nanopore Experiments

10.26434/chemrxiv-2023-qcdp2

Posted

Nov 27, 2023

Bingbing Chen, Dong Fan, Rosana V. Pinto, Iurii Dovgaliuk, Shyamapada Nandi, Debanjan Chakraborty, Nuria Garcia, Alexandre Vimont, Charles J. McMonagle, Marta Bordonhos, Abeer Al Mohtar, Ieuan Cornu, Pierre Florian, Nicolas Heymans, Marco Daturi, Guy De Weireld, Moisés Pinto, Farid Nouar, Guillaume Maurin, Georges Mouchaham, Christian Serre

A scalable robust microporous Al-MOF for post-combustion carbon capture

10.26434/chemrxiv-2023-ck7ft-v2

Posted

Nov 27, 2023

Evgeniy Slobodyanyuk, Ilona Tarasiuk, Taras Pasichnyk, Dmitriy Volochnyuk, Dmytro Sibgatulin, Oleksandr Grygorenko

(Diazomethyl)dimethylphosphine Oxide – A Diazoalkane Reagent for [3+2] Cycloadditions

10.26434/chemrxiv-2023-r6jvm

Posted

Nov 27, 2023

Marina Russo, Hana Janeková, Debora Meier, Melanie Generali, Peter Stacko

Photocage Chameleon: Bond Scission by a Single Photon Above 800 nm

10.26434/chemrxiv-2023-n2wqd

Posted

Nov 27, 2023

Chaofeng Cen, Xudong Ma, Xi Lu, Hui Zhou, Yinliang Lin, Si Meng, Wenwen Chen, Zhou Liu, cheng qi, Tiantian Kong

Liquid-Liquid Phase Separation for Analyte Enrichment in Coacervates for Ultra-Sensitive Biosensing

10.26434/chemrxiv-2023-42f5t

Posted

Nov 27, 2023

Emma Gates, Jonathan P. Bradley, Daniel B. G. Berry, Mathias Nilsson, Gareth A. Morris, Ralph W. Adams, Laura Castañar

Solvent suppression in pure shift NMR

10.26434/chemrxiv-2023-kk2hn

Posted

Nov 27, 2023

Guilherme Dal Poggetto, Adam DiCaprio, Mikhail Reibarkh, Ryan D. Cohen

Ultra-clean pure shift NMR with optimal water suppression for analysis of aqueous pharmaceutical samples

10.26434/chemrxiv-2023-cfpdp

Posted

Nov 27, 2023

John Halford-McGuff, Marek Varga, Aidan McKay, David Cordes, Allan Watson

Modular synthesis of complex benzoxaboraheterocycles through chelation-assisted Rh-catalyzed [2+2+2]cycloaddition

10.26434/chemrxiv-2023-sz3nj

Posted

Nov 27, 2023

Niek F. de Jonge, Helge Hecht, Justin J. J. van der Hooft, Florian Huber

Reproducible MS/MS library cleaning pipeline in matchms

10.26434/chemrxiv-2023-l44cm

Posted

Nov 27, 2023

Maxime van der Heijden, Gabor Szendrei, Victor de Haas, Antoni Forner-Cuenca

A versatile optimization framework for porous electrode design

10.26434/chemrxiv-2023-nzr36

Posted

Nov 27, 2023

Grace Panetti, Junho Kim, Michele Myong, Matthew Bird, Gregory Scholes, Paul Chirik

Photodriven Ammonia Synthesis from Manganese Nitrides: Photo-physics and Mechanistic Investigations

10.26434/chemrxiv-2023-rf5zc

Posted

Nov 27, 2023

Agriculture and Food Chemistry

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

Non-destructive egg breed separation using advanced VOC analytical techniques HSSE-GC-MS, PTR-TOF-MS, and SIFT-MS: assessment of performance and systems’ complementarity

10.26434/chemrxiv-2023-234d6

Posted

Nov 27, 2023

Christopher McCleese, Michael Brennan, Nathan Episcopo, Lirong Sun, Nina Hong, Chintalapalle Ramana, Tod Grusenmeyer, Peter Stevenson

Optical Dispersion Data Analysis of Single Crystal CH3NH3PbBr3 for Optimized Perovskite Solar Cell Active Layer Absorptance

10.26434/chemrxiv-2023-05fw9

Posted

Nov 27, 2023

Joshua Tully, Daniel Houghton, Ben Breeze, Tim Mollart, Julie Macpherson

A Quantitative Measurement Technique for Anodic Corrosion of BDD Advanced Oxidation Electrodes

10.26434/chemrxiv-2023-90tb6

Posted

Nov 27, 2023

Vyshnavi Vennelakanti, Irem Kilic, Gianmarco Terrones, Chenru Duan, Heather Kulik

Machine Learning Prediction of the Experimental Transition Temperature of Fe(II) Spin-Crossover Complexes

10.26434/chemrxiv-2023-mhb4c

Posted

Nov 27, 2023

Abigail Mann, Lynn Lisboa, Samuel Tonkin, Jason Gascooke, Justin Chalker, Christopher Gibson

Modification of Polysulfide Surfaces with Low-Power Lasers

10.26434/chemrxiv-2023-v23n6

Posted

Nov 27, 2023

S. Emad Rezaei, Peter Schindler

Revealing Large Room-Temperature Nernst Coefficients in 2D Materials by First-Principles Modeling

10.26434/chemrxiv-2023-7p14b

Posted

Nov 27, 2023

Kaisheng Wang, Satoru Ito, Shuang Ren, Daiki Shimizu, Norihito Fukui, Ryohei Kishi, Qiang Liu, Atsuhiro Osuka, Jianxin Song, Hiroshi Shinokubo

Triply-Linked Porphyrin−Norcorrole Hybrid with Singlet Diradical Character

10.26434/chemrxiv-2023-nx4tn

Posted

Nov 27, 2023

Fabio Cortes Rodriguez, Lucien Krapp, Matteo Dal Peraro, Luciano Abriata

HandMol: Coupling WebXR, AI and HCI technologies for Immersive, Natural, Collaborative and Inclusive Molecular Modeling

10.26434/chemrxiv-2023-5bj9j

Posted

Nov 27, 2023

Urbi Pal, Binayak Roy, Meisam Hasanpoor, Hamid Ilbeygi, Tiago Mendes, Robert Kerr, Lakshmi Vazhapully, Chris Song, Dabin Wang, Matt Boot-Handford, Mark Sceats, Maria Forsyth, Danah Al-Masri, Patrick Howlett

A high-performing spinel LiMn2O4 cathode material with unique morphology and scaled manufacture

10.26434/chemrxiv-2023-1z161

Posted

Nov 27, 2023

Isolation, identification & computational screening of phytochemical from the seed of wild pistachio

Muhammad Aziz

10.26434/chemrxiv-2023-nw98l

Posted

Nov 28, 2023

Vivek Sharma, Kunal Pal, Tarun Mateti, Goutam Thakur

Fabrication and Characterization of Tamarind gum–Hydroxypropyl-beta-cyclodextrin-based semi-interpenetrating hydrogel network and In-vitro release of Moxifloxacin

10.26434/chemrxiv-2023-hd7sq

Posted

Nov 28, 2023

Xiangtao Jiang, Scott Gallager, Rut Pedrosa Pàmies, S. Emil Ruff, Zhanfei Liu

Laboratory-Simulated Photoirradiation Reveals Strong Resistance of Primary Macroplastics to Weathering

10.26434/chemrxiv-2023-gdj7d

Posted

Nov 28, 2023

Frédéric Burdet, Pierre-Marie Allard, Louis-Felix Nothias, Olivier Kirchhoffer, Arnaud Gaudry, Sebastien Moretti, Robin Engler, Luis-Manuel Quiros-Guerrero, Emerson Ferreira Queiroz, Jahn Nitschke, Nabil Hanna, Chunyan Wu, Antonio Grondin, Bruno David, Thierry Soldati, Christian Wolfrum, Erick Carreira, Jean-Luc Wolfender, Marco Pagni, Florence Mehl

Application of the RDF framework to integrate heterogenous experimental data of a large chemo- and biodiverse collection from a research collaborative project

10.26434/chemrxiv-2023-4hlgd

Posted

Nov 28, 2023

Sarah E. Wegwerth, Alexa Urrea, Julia Winter

Diagram-based Input for Large Language Models to Support Accessible STEM Learning

10.26434/chemrxiv-2023-r1qn9

Posted

Nov 28, 2023

Chinmayee Gowda, John Cavin, Partha Kumbhakar, Chandra Sekhar Tiwary, Rohan Mishra

Flexible Nanogenerators based on Enhanced Flexoelectricity in Mn3O4 Membranes

10.26434/chemrxiv-2022-jh0h7-v2

Posted

Nov 28, 2023

P. Chi Pham, Mackenzie Taylor, Giang Nguyen, Jeunesse Beltran, Jack Bennett, Junming Ho, William Donald

Binding of Per- and Polyfluoroalkyl Substances to β-Lactoglobulin from Bovine Milk

10.26434/chemrxiv-2023-ncx12-v2

Posted

Nov 28, 2023

Dominique Wappett, Lars Goerigk

Exploring CPS-extrapolated DLPNO-CCSD(T1) reference values for benchmarking DFT methods on enzymatically catalyzed reactions

10.26434/chemrxiv-2023-zf1hj-v3

Posted

Nov 28, 2023

Masanori Yamamoto, Shunsuke Goto, Rui Tang, Kaoru Yamazaki

Toward Three-dimensionally Ordered Nanoporous Graphene Materials: Template Synthesis, Structure, and Applications

10.26434/chemrxiv-2023-1mgs8-v2

Posted

Nov 28, 2023

Magdalena Wiloch, Steven Linfield, Natalia Baran, Wojciech Nogala, Martin Jönsson-Niedziółka

Redox behaviour of Cu-Aβ(4-16) complexes related to Alzheimer's Disease

10.26434/chemrxiv-2023-8n92m

Posted

Nov 28, 2023

Eloi Ros Costals, Xavier Francesc Cappela, Thomas Tom, Sergio Giraldo, Marcel Placidi, Cristobal Voz, Joaquim Puigdollers, Edgardo Saucedo, Zacharie Jehl Li Kao, Kunal Jogendra Tiwari

Non-covalent Functionalized Schottky Interface at Ti3C2Tx/n-Si Van der Waals Heterojunction

10.26434/chemrxiv-2023-5v7tx-v2

Posted

Nov 28, 2023

Neil McFarlane, Jeremy Harvey

Exploration of Biochemical Reactivity with a QM/MM Growing String Method

10.26434/chemrxiv-2023-bz5dn-v2

Posted

Nov 28, 2023

Ahmad Shaalan, Péter G. Szalay, Attila Tajti

Ab initio investigation of excited state charge transfer pathways in differently capped bithiophene cages

10.26434/chemrxiv-2023-m2462-v2

Posted

Nov 28, 2023

Mae Taylor, Zaid Muwaffak, Matthew Penny, Blanka Szulc, Steven Brown, Andy Merritt, Stephen Hilton

The Rise of the AI Scientist: Unleashing the Potential of Chat-GPT Powered Avatars in Virtual Reality Digital-twin Laboratories

10.26434/chemrxiv-2023-t4vg7

Posted

Nov 28, 2023

Ankur Gupta, Sarah Maier, Bishnu Thapa, Krishnan Raghavachari

Towards Post-Hartree-Fock Accuracy for Protein-Ligand Affinities Using the Molecules-in-Molecules Fragmentation-Based Method

10.26434/chemrxiv-2023-m5vp9

Posted

Nov 28, 2023

Pallavi Kumari, Pietro Ballone, Candelas Paniagua, Radwa H. Abou-Saleh, Yoselin Benitez-Alfonso

Cellulose-Callose Hydrogels: a Computational Exploration of their Nanostructure and Mechanical Properties

10.26434/chemrxiv-2023-wxl5l-v2

Posted

Nov 28, 2023

Helena Roithmeyer, Laurent Sévery, Thomas Moehl, Bernhard Spingler, Olivier Blacque, Thomas Fox, Marcella lannuzzi, David Tilley

Electrocatalytic Ammonia Oxidation with a Tailored Molecular Catalyst Heterogenized via Surface Host-Guest Complexation

10.26434/chemrxiv-2023-xzzsq-v2

Posted

Nov 28, 2023

Changfeng Si, Dianming Sun, Tomas Matulaitis, David Cordes, Alexandra Slawin, Eli Zysman-Colman

Rational Molecular Design of Efficient Yellow-Red Dendrimer TADF for Solution-Processed OLEDs: A Combined Effect of Substitution Position and Strength of the Donors

10.26434/chemrxiv-2023-93jq8

Posted

Nov 28, 2023

Didarul Redwan, Ke Du, Xin Yong

Probing Wrapping Dynamics of Spherical Nanoparticles by 3D Vesicles Using Force-based Simulations

10.26434/chemrxiv-2023-wrgnr

Posted

Nov 28, 2023

Yue Wu, Siqin Cao, Yunrui Qiu, Xuhui Huang

Tutorials on How to Build Non-Markovian Dynamic Models from Molecular Dynamics Simulations for Studying Protein Dynamics

10.26434/chemrxiv-2023-kvsvl

Posted

Nov 28, 2023

Fu-Qiang Gong, Yun-Pei Liu, Ye Wang, Weinan E, Zhongqun Tian, Jun Cheng

Anomalous entropic effect on catalysis via surface pre-melting of nanoclusters revealed by machine-learning molecular dynamics

10.26434/chemrxiv-2023-fvd6p

Posted

Nov 28, 2023

Si-Yu Liu, Shusaku Ukai, Ryo Nozawa, Norihito Fukui, Ryota Sugimori, Ryohei Kishi, Hiroshi Shinokubo

Supramolecular Assemblies of Closely Stacked Antiaromatic Ni(II) Norcorrole Dimers via Homochiral and Heterochiral Self-Sorting

10.26434/chemrxiv-2023-87qjz

Posted

Nov 28, 2023

Till Reichenauer, Marcus Böckmann, Katharina Ziegler, Vikas Kumar, Bart Jan Ravoo, Nikos Doltsinis, Sebastian Schlücker

Photoswitching of arylazopyrazoles upon S1 (nπ*) excitation studied by transient absorption and ab-initio molecular dynamics

10.26434/chemrxiv-2023-x3w8t

Posted

Nov 28, 2023

Yuanxin Deng, Zhengtie Huang, Ben Feringa, He Tian, Qi Zhang, Da-Hui Qu

Converting inorganic sulfur into degradable thermoplastics and adhesives by copolymerization with cyclic disulfides

10.26434/chemrxiv-2023-gxm6p

Posted

Nov 28, 2023

Abhijeet Chaudhari, Umesh Chandrashekar

Host-Guest UiO-66 Based Supra-MOF Assembly for Custom Designed Opto-Electronic Device

10.26434/chemrxiv-2023-0wrwb

Posted

Nov 28, 2023

Liel Sapir, Danyang Chen, Michael Rubinstein

Strain Stiffening of Flexible Polymer Chains

10.26434/chemrxiv-2023-fllc8

Posted

Nov 28, 2023

Abdelqader El Guerraf, Wenyi Zeng, Arthur Mantel, El Hassan Benhsina, Jia Min Chin, Hidetsugu Shiozawa

Synchronous electrochromism and electrofluorochromism in a zirconium pyrenetetrabenzoate metal-organic framework

10.26434/chemrxiv-2023-6c07v

Posted

Nov 28, 2023

Hector Miranda-Salinas, Jingxiang Wang, Andrew Danos, Tomas Matulaitis, Kleitos Stavrou, Andrew Monkman, Eli Zysman-Colman

Peripheral halogen atoms in multi-resonant thermally activated delayed fluorescence emitters: The role of heavy atom on intermolecular interactions and spin orbit coupling

10.26434/chemrxiv-2023-htpsm

Posted

Nov 29, 2023

Debdulal Sharma, Devashish Sengupta

Free-base C60-(meso-tri-thienyl)porphyrin dyads and their Zn-complexes: new additions to the library of donor-acceptor assemblies

10.26434/chemrxiv-2023-3nkdj

Posted

Nov 29, 2023

Michael Lanzillotti, Jennifer Brodbelt

A High-Throughput Workflow for Mass Spectrometry Analysis of Nucleic Acids by Nanoflow Desalting

10.26434/chemrxiv-2023-zsdx8

Posted

Nov 29, 2023

PETER CARDEW, Keith Gregory, Adam Lechmere

Inferring Lead Risk from Drinking Water Compliance Data

10.26434/chemrxiv-2023-m3wws

Posted

Nov 29, 2023

baiyang jiang, Yang Gao, Nathan Friede, Arianne Hunter, Dylan Boucher, Shelley Minteer, Matthew Sigman, Sarah Reisman, phil baran

Electrocatalytic Asymmetric Nozaki–Hiyama–Kishi Decarboxylative Coupling: Scope, Applications, and Mechanism

10.26434/chemrxiv-2023-rzxz5

Posted

Nov 29, 2023

Ganesh Kamath, Alexey Illarionov, Serzhan sakipov, Leonid Pereyaslavets, Igor Kurnikov, Oleg Butin, Ekaterina Voronina, Ilya Ivahnenko, Igor Leontyev, Grzegorz Nawrocki, Mikhail Darkovskiy, Michael Olevanov, Yevhan Cherniavskyi, Christopher Lock, Sean Greenslade, Hulda Chen, Roger Kornberg, Michael Levitt, Boris Fain

Combining Force Fields and Neural Networks for an Accurate Representation of Bonded Interactions

10.26434/chemrxiv-2023-q5hvd

Posted

Nov 29, 2023

Husain Adamji, Ilia Kevlishvili, Aditya Nandy, Yuriy Roman-Leshkov, Heather Kulik

Large-scale Comparison of Fe and Ru Polyolefin C–H Activation Catalysts

10.26434/chemrxiv-2023-78l98

Posted

Nov 29, 2023

Shokirbek Shermukhamedov, Dilorom Mamurjonova, Thana Maihom, Michael Probst

Structure to Property: Machine Learning Methods for Predicting Electronic Properties of Crystals

10.26434/chemrxiv-2023-gq77g

Posted

Nov 29, 2023

Lane M. Terry, Madison M Foreman, Anne P Rasmussen, Anne B McCoy, J. Mathias WEBER

Probing Ion-Receptor Interactions in Halide Complexes of Octamethyl Calix[4]Pyrrole

10.26434/chemrxiv-2023-59dcd

Posted

Nov 29, 2023

Seiha Yamaoka, Kentaro Okano, Atsunori Mori

A high macro molecular ghost in SEC analysis of conjugate polymer

10.26434/chemrxiv-2023-8hmsr-v2

Posted

Nov 29, 2023

Xu-cheng Gan, Benxiang Zhang, Nathan Dao, Cheng Bi, Maithili Pokle, Liyan Kan, Michael Collins, Chet Tyrol, Philippe Bolduc, Michael Nicastri, Yu Kawamata, Phil Baran, Ryan Shenvi

Carbon Quaternization of Redox Active Esters and Olefins via Decarboxylative Coupling

10.26434/chemrxiv-2023-7vb8x-v2

Posted

Nov 29, 2023

Brian A Shoemaker, Omar Khalifa, Amir Haji-Akbari

Correlations in charged multi-pore systems: Implications for enhancing selectivity and permeability in nanoporous membranes

10.26434/chemrxiv-2023-n1qx2

Posted

Nov 29, 2023

Pavel Zatsepin, Takumi Moriyama, Chaoqi Chen, Satoshi Muratsugu, Mizuki Tada, Makoto Yamashita

A Vanadium Alumanyl Complex: Synthesis, Characterization, Reactivity, and Application as a Catalyst for C–H Alumanylation of Alkenes

10.26434/chemrxiv-2023-d1q75

Posted

Nov 29, 2023

Igor Zayakin, Pavel Petunin, Pavel Postnikov, Alexey Dmitriev, Nina Gritsan, Pavel Dorovatovskii, Alexander Korlyukov, Matvey Fedin, Artem Bogomyakov, Anna Akyeva, Mikhail Syroeshkin, Julia Burykina, Evgeny Tretyakov

Toward New Horizons in Verdazyl-Nitroxide High-Spin Systems: Thermally Robust Tetraradical with Quintet Ground State

10.26434/chemrxiv-2023-ml11l

Posted

Nov 29, 2023

Nan jiang, Mohammed Quazi, Christina Schweikert, D. Frank Hsu, Tudor Oprea, suman sirimulla

Enhancing ADMET Property Models Performance through Combinatorial Fusion Analysis.

10.26434/chemrxiv-2023-dh70x

Posted

Nov 29, 2023

Ambili Ramanthrikkovil Variyam, Mikhail Stolov, Jiajun Feng, Nadav Amdursky

Solid-state lateral proton conduction via solid-supported biological membranes reveals the role of membrane structure and bound water in proton transport

10.26434/chemrxiv-2023-vppj6

Posted

Nov 29, 2023

Luca Capelli, Federica Pedrini, Andrea C. Di Pede, Neda Bagheri, Simone Fortunati, Marco Giannetto, Monica Mattarozzi, Roberto Corradini, Alessandro Porchetta, Alessandro Bertucci

Synthetic Protein-to-DNA Input Exchange for Protease Activity Detection Using CRISPR-Cas12a

10.26434/chemrxiv-2023-tnsnw-v2

Posted

Nov 29, 2023

Xia Wang, Mayra Peralta, Xiaodong Li, Paul V. Möllers, Dong Zhou, Patrick Merz, Ulrich Burkhardt, Horst Borrmann, Robredo Magro Iñigo, Shekhar Chandra, Helmut Zacharias, Xinliang Feng, Claudia Felser

Direct Control of Electron Spin at Chiral Active Sites for Highly Efficient Oxygen Reduction Reaction

10.26434/chemrxiv-2023-3xspw

Posted

Nov 29, 2023

Nan Jia, Tianyang Deng, Charles Larouche, Tigran Galstian, André Bégin-Drolet, Jesse Greener

A microfluidic bio membrane for flow rate metering

10.26434/chemrxiv-2023-w7vzl

Posted

Nov 29, 2023

Molecular Origin of Novichok Nerve Agents

Jonas Verhellen

10.26434/chemrxiv-2023-w1ngh

Posted

Nov 29, 2023

Arianna Colcerasa, Florian Friedrich, Jelena Melesina, Patrick Moser, Anja Vogelmann, Pavlos Tzortzoglou, Emilia Neuwirt, Manuela Sum, Lin Zhang, Elizabeth Ramos-Morales, Christophe Romier, Oliver Einsle, Eric Metzger, Roland Schüle, Olaf Gross, Wolfgang Sippl, Manfred Jung

Structure-activity studies of 1,2,4-oxadiazoles for the inhibition of the NAD+ dependent lysine deacylase Sirtuin2

10.26434/chemrxiv-2023-7x8pz-v2

Posted

Nov 29, 2023

František Zálešák, Francesco Nai, Rajiv K. Bedi, Yaozong Li, Marcin Herok, Elena Bochenkova, Francesco Errani, Amedeo Caflisch

Structure-based design of a potent and selective YTHDC1 ligand

10.26434/chemrxiv-2023-vxrr9

Posted

Nov 29, 2023

Charalampos Pappas, Mahesh Pol, Kun Dai, Ralf Thomann, Sandra Moser

Guiding Transient Peptide Assemblies with Structural Elements Around Abiotic Phosphate Fuels

10.26434/chemrxiv-2023-n24kf

Posted

Nov 29, 2023

Muhammad Abbas, Sabir Hussain, Jianqi Zhang, Boxin Wang, Zhen Wang, Chen Yang, Rashid Ahmad

Bromide Substituted 2D Additive for Stable and Efficient Perovskite Photovoltaics

10.26434/chemrxiv-2023-p1tbj

Posted

Nov 29, 2023

KIRUTHIGADEVI KAMARAJ, Pierre H. Dixneuf, Joost N. H. Reek, Charles Beromeo Bheeter

"Liq. Hydrogen carrier and C1 source – Methanol” mediated Selective N-Methylation of Urea via Transfer Hydrogenation catalyzed by Pd/C

10.26434/chemrxiv-2023-1r7h0

Posted

Nov 29, 2023

Dario Brambilla, Federica Panico, M. Selim Unlu, Marcella Chiari

Sequential separation and profiling of extracellular vesicles using antibody-aptamer conjugates

10.26434/chemrxiv-2023-4dbq2

Posted

Nov 29, 2023

Susanta Das, Kenneth M. Merz, Jr.

Molecular Gas Phase Conformational Ensembles

10.26434/chemrxiv-2023-hc8jv-v3

Posted

Nov 29, 2023

Raashiq Ishraaq, Tanmay Sarkar Akash, Arka Bera, Siddhartha Das

Hydrophilic and Apolar Hydration in Densely Grafted Cationic Brushes and Counterions with Large Mobilities

10.26434/chemrxiv-2023-b8mjm

Posted

Nov 29, 2023

Nicolas Petry, Xavier Bantreil, Frédéric Lamaty

Straightforward Synthesis of Molsidomine and Mesocarb Analogue via Mechanochemical Desymmetrization of CDI

10.26434/chemrxiv-2023-cw4bz

Posted

Nov 29, 2023

Srikanth Nayak, Michael J. Servis, Derrick Combs, Krystian Szeliga, Soenke Seifert

Speciation and organic phase structure in nitric acid extraction with trioctylamine

10.26434/chemrxiv-2023-nnnf2-v2

Posted

Nov 29, 2023

Haimyapriya Buragohain, Kaushik Talukdar

Exploring Computational Chemistry with ChemCompute

10.26434/chemrxiv-2023-7mpds

Posted

Nov 30, 2023

Kovida Kovida, Juraj Malinčík, Carlos M. Cruz, Araceli G. Campaña, Tomáš Šolomek

Red-Shifted Circularly Polarized Luminescence in Chiral Planar Benzothiadiazole Carbon Nanohoop

10.26434/chemrxiv-2023-vsf2q

Posted

Nov 30, 2023

Yuheng Liu, Lutong Yuan, Linlong Dai, Qiaohong Zhu, Guofu Zhong, Xiaofei Zeng

Carbene-Catalyzed Atroposelective Construction of Chiral Diaryl Ethers

10.26434/chemrxiv-2023-78vb3-v2

Posted

Nov 30, 2023

Bo Li, Jie Yan, Hongkun Li, Haikun Wu, Jialun Gu, Weixia Dong, Peiyu Wang, Lanxi Li, Xinxue Tang, Xunli Wang, Yang Ren, Jian Lu, YangYang Li

Mineral fusion via dehydration-induced residual stress: from gels to ceramic monoliths

10.26434/chemrxiv-2023-hb73w

Posted

Nov 30, 2023

Armando Rodrigues, Homero Delboni Jr, James Zhou, Kevin Galvin

Gravity separation of fine itabirite iron ore using the Reflux Classifier – Part II – Establishing the underpinning partition surface

10.26434/chemrxiv-2023-p8x2v

Posted

Nov 30, 2023

Vincent GAUMERD, Kévin RENAULT, Pierre-Yves RENARD, Anthony ROMIEU

Revisiting the Chemistry and Photophysics of 3-(N-Methylpyridinium-4-yl)Coumarins for Designing "Covalent-Assembly" and "Molecular Disassembly" Fluorescent Probes

10.26434/chemrxiv-2023-n9vwf

Posted

Nov 30, 2023

Timothy Hilton, Andrew Leach, Aidan McKay, Allan Watson

Accessing Rare α-Heterocyclic Aziridines via Brønsted Acid-catalyzed Michael Addition/Annulation: Scope, Limitations, and Mechanism

10.26434/chemrxiv-2023-tbck9

Posted

Nov 30, 2023

Argha Chakraborty, Saraswati Roy, * Pragti, Sayantan Sarkar, Sounak Roy, Suman Mukhopadhyay

A Conjugated Porous Organic Polymer as the Bifunctional Electrocatalyst for Enhanced Water Splitting

10.26434/chemrxiv-2023-7nwcd

Posted

Nov 30, 2023

Xuan Peng, Željko Janićijević, Sandy Lemm, Sandra Hauser, Michael Knobel, Jens Pietzsch, Michael Bachmann, Larysa Baraban

Impact of Viscosity on Human Hepatoma Spheroids in Soft Core-Shell Microcapsules

10.26434/chemrxiv-2023-tl4v1

Posted

Nov 30, 2023

Krishnan Venkatasubbaiah, Shaikh Samser, Priyabrata Biswal, Omkar Mohapatra, Sanu Siyad Pullarat, Sushanta Kumar Meher

One pot three component synthesis of α-methylated ketones from secondary and primary aryl alcohols

10.26434/chemrxiv-2023-8l9vs

Posted

Nov 30, 2023

Yixiao Jiang, K Yuvaraj, Thayalan Rajeshkumar, Li Feng Lim, Nicholas Cox, Laurent Maron, Cameron Jones

Stabilization and One Electron Reduction of a Silicon Analogue of a Carboxylic Acid Anhydride

10.26434/chemrxiv-2023-zxbzz

Posted

Nov 30, 2023

Gian Ruzzi, Jace Cruddas, Ben Powell

Multistep transitions in spin crossover materials without long-range order from dimensional reduction

10.26434/chemrxiv-2023-qh19c

Posted

Nov 30, 2023

Cornelia Lanz, Nele Künnecke, Yasar Krysiak, Sebastian Polarz

Driving Adaptive Colloids Into Unsteady State Operation Via Push-Pull Effects

10.26434/chemrxiv-2023-fw8p2

Posted

Nov 30, 2023

Vinicius Santana, Erbet Costa, Carine Rebello, Ana Mafalda Ribeiro, Chris Rackauckas, Idelfonso Nogueira

Advancing Odor Classification Models Enhanced by Scientific Machine Learning and Mechanistic Model: Probabilistic Weight Assignment for Odor Intensity Prediction and Uncertainty Analysis for Robust Fragrance Classification

10.26434/chemrxiv-2023-mtfrc

Posted

Nov 30, 2023

Annika Sickinger, Maxime Grasser, Bruno Baguenard, Amina Bensalah-Ledoux, Laure Guy, Anh Thy Bui, Yannick Guyot, Vincent Dorcet, Fabrice Pointillart, Olivier Cador, Stéphan Guy, Olivier Maury, Boris Le Guennic, François Riobé

Temperature-dependent NIR-CPL spectra of chiral Yb(III) complexes

10.26434/chemrxiv-2023-8z10s

Posted

Nov 30, 2023

Shubhashree Pani, Tian Qiu, Kaitlin Kentala, Saara-Anne Azizi, Bryan Dickinson

Biorthogonal masked acylating agents for proximity-dependent RNA labeling

10.26434/chemrxiv-2023-vx3hm

Posted

Nov 30, 2023

Yu Zhao, Tsukasa Irie, Dan Wen, Haruna Mabuchi, Koki Sasaki, Mika Nozaki, Rina Tomioka, Weidong Zhu, Saikat Das, Teng Ben, Yuichi Negishi

Highly selective separation of benzene/cyclohexane by 3D covalent organic framework with 8,8-connected bcu net topology

10.26434/chemrxiv-2023-jc6t6

Posted

Nov 30, 2023

Ocean Cheung, Michelle Åhlén, Ribooga Chang, Maria Strømme

Visible light-triggered desorption of CO2 in green coordination polymers

10.26434/chemrxiv-2023-n0lnl

Posted

Nov 30, 2023

Alan Zhang, Katherine Seiss, Sebastian Palacio-Ramirez, Laurent Laborde, Daniel Guthy, Mylene Lanter, Julien Lorber, Anna Vulpetti, Thomas Zoller, Christina Hebach, William R. Tschantz, Alexei Karpov, Gregory J. Hollingworth, Joseph A. D’Alessio, Stephane Ferretti, Matthew T. Burger

Design, Synthesis, In Vitro and In Vivo Evaluation of Cereblon Binding Bruton’s Tyrosine Kinase (BTK) Degrader CD79b targeted Antibody Drug Conjugates

10.26434/chemrxiv-2023-1d5qx

Posted

Nov 30, 2023

Amy Sparks, Mick Mantle, Colin Brennan, Lynn Gladden

Operando Nuclear Magnetic Resonance (NMR) studies of a Trickle-bed Reactor using D-T2 Correlations

10.26434/chemrxiv-2023-5j7wc

Posted

Nov 30, 2023

Ribooga Chang, Michelle Åhlén, Maria Strømme, Ocean Cheung

Flue gas CO2 capture with hybrid ultramicroporous materials (HUMs)

10.26434/chemrxiv-2023-7gdss

Posted

Nov 30, 2023

parimal parikh, rutvik savani

Preliminary Results showing Poor Potential of Thermo-catalytic Treatment towards Resource Recovery from Waste Biopolymers