Archive | ChemRxiv | Cambridge Open Engage

10.26434/chemrxiv-2024-nfnc9

Posted

Aug 01, 2024

Margaret Amosah, James Zhou, Kevin Galvin

Fourth Generation Gravity Separation using the Reflux Classifier

10.26434/chemrxiv-2024-k7cvp

Posted

Aug 01, 2024

Haowen Zhong, Yilan Liu, Haibin Sun, Yuru Liu, Rentao Zhang, Baochen Li, Yi Yang, Yuqing Huang, Fei Yang, Frankie Mak, Klement Foo, Sen Lin, Tianshu Yu, Peng Wang, Xiaoxue Wang

Towards Global Feasibility Prediction and Robustness Estimation of Organic Chemical Reactions with High Throughput Experimentation Data and Bayesian Deep Learning

10.26434/chemrxiv-2024-gt72l

Posted

Aug 01, 2024

Ugo Gilbert, Xiao Mu, Yan Yu Sarah Lam, Gaël De Leener, Maëlle Bottin, Koen Robeyns, Michel Luhmer, Raphaël Robiette, Michael Singleton

Influence of imidazole functionalization on the properties of small molecule models of the LPMO active site

10.26434/chemrxiv-2024-20zjq

Posted

Aug 01, 2024

Mariya Shamraeva, Theodoros Visvikis, Stefanos Zoidis, Ian Anthony, Sebastiaan Van Nuffel

The Application of a Random Forest Classifier to ToF-SIMS Imaging Data

10.26434/chemrxiv-2024-tk2vl

Posted

Aug 01, 2024

Alvaro Polo, Alejandro Soriano, Ricardo Rodríguez, Ramón Macías, Maria Pilar García Orduña, Pablo J. Sanz-Miguel

Revisiting a natural wine salt: Calcium 2R,3R-tartrate tetrahydrate

10.26434/chemrxiv-2024-745vt

Posted

Aug 01, 2024

Hamideh R. Alanagh, Magda G. Sánchez-Sánchez, Michael R. Wozny, Yeganeh Habibi, Candace Jarade, Tara Sprules, Mike Strauss, Anthony Mittermaier, Adam G. Hendricks, Matthew J. Harrington

pH-sulfate synergy regulates processing and mechanics of mussel byssus protein condensates

10.26434/chemrxiv-2024-w1g7v

Posted

Aug 01, 2024

Jake Jacobs, Maria Jose Aliaga-Gosalvez, Vihar P. Georgiev, Laia Vilà-Nadal

Advanced Modelling of Polyoxometalate Counter-Cations: Bridging Explicit Counter-Cation Inclusion and Solvent Effects for Electronic Applications

10.26434/chemrxiv-2024-z45x9

Posted

Aug 01, 2024

Yves Grandjean, David Kreutter, Jean-Louis Reymond

Data augmentation in a triple transformer loop retrosynthesis model

10.26434/chemrxiv-2024-r3x05

Posted

Aug 01, 2024

Vikas Kale, Sayan Shee, Shiv Dutt, Nidhi Sinha, Akkattu T. Biju, Prabal Banerjee

Electroredox N-Heterocyclic Carbene-Catalyzed Enantioselective (3+3) Annulation of Enals with 2-Naphthols

10.26434/chemrxiv-2024-xrx41

Posted

Aug 01, 2024

Si–Al Pitzer dataset: Consistent set of Pitzer activity model interaction parameters of Al and Si species, for modelling cements in saline systems with THEREDA

George Dan Miron

10.26434/chemrxiv-2024-m02f1-v2

Posted

Aug 01, 2024

Guo-Jin Cao, Sheng-Jie Lu

Precise estimation of activation energies in gas-phase chemical reactions via artificial neural network

10.26434/chemrxiv-2024-10h93-v2

Posted

Aug 01, 2024

Chloe Balhatchet, Jamie Gittins, Seung-Jae Shin, Kangkang Ge, Xinyu Liu, Teedhat Trisukhon, Shivani Sharma, Thomas Kress, Pierre-Louis Taberna, Patrice Simon, Aron Walsh, Alexander Forse

Revealing Ion Adsorption and Charging Mechanisms in Layered Metal-Organic Framework Supercapacitors with Solid-State Nuclear Magnetic Resonance

10.26434/chemrxiv-2024-cpjsk-v3

Posted

Aug 01, 2024

Yeonjoon Kim, Jaeyoung Cho, Hojin Jung, Lydia E. Meyer, Gina M. Fioroni, Christopher D. Stubbs, Keunhong Jeong, Robert L. McCormick, Peter C. St. John, Seonah Kim

Design Green Chemicals by Predicting Vaporization Properties Using Explainable Graph Attention Networks

10.26434/chemrxiv-2023-hs9n1-v2

Posted

Aug 01, 2024

Avishek Das, Biswajit Biswas, Vincent Gandon, Nitin T. Patil

Gold-Catalyzed Migratory Insertion of Alkynes

10.26434/chemrxiv-2024-5f0cv-v2

Posted

Aug 01, 2024

Screening and Simulation Study of Efficacious Antiviral Cannabinoid Compounds as Potential Agents Against SARS-CoV-2

Mahima Devi, VIVEK YADAV

10.26434/chemrxiv-2023-nf6mq-v2

Posted

Aug 01, 2024

Maurice Karrenbrock, Alberto Borsatto, Valerio Rizzi, Dominykas Lukauskis, Simone Aureli, Francesco Luigi Gervasio

Absolute Binding Free Energies with OneOPES

10.26434/chemrxiv-2024-sjgg2-v2

Posted

Aug 01, 2024

Reza Namakian, Maria Alejandra Garzon, Qing Tu, Ali Erdemir, Wei Gao

Temperature-Induced Phase Transition in 2D Alkylammonium Lead Halide Perovskites: A Molecular Dynamics Study

10.26434/chemrxiv-2024-vw2dm-v2

Posted

Aug 01, 2024

Baochen Li, Yuru Liu, Haibin Sun, Rentao Zhang, Yongli Xie, Klement Foo, Frankie Mak, Ruimao Zhang, Tianshu Yu, Sen Lin, Peng Wang, Xiaoxue Wang

Regio-MPNN: Predicting Regioselectivity for General Metal-Catalyzed Cross-Coupling Reactions using Chemical Knowledge Informed Message Passing Neural Network

10.26434/chemrxiv-2024-tddfc-v3

Posted

Aug 01, 2024

Ravdna Sarre, Olena Dobrovolska, Patrik Lundström, Diana Turcu, Tatiana Agback, Øyvind Halskau, Johan Isaksson

Structrual Dynamics of Human deoxyuridine 5'-triphosphate nucleotidohydrolase (dUTPase)

10.26434/chemrxiv-2024-d6mg0-v2

Posted

Aug 01, 2024

Ryohei Kakuchi, Takuma Oguchi, Minoru Kuroiwa, Yu Hirashima, Masaaki Omichi, Noriaki Seko, Hikaru Yanai

Installation of Superacidic Carbon Acid Moieties into Polymer Materials via PostPolymerization Modification

10.26434/chemrxiv-2024-0mljv

Posted

Aug 01, 2024

Yifan Lai, Wenxiang Ying, Pengfei Huo

Non-Equilibrium Rate Theory for Polariton Relaxation Dynamics

10.26434/chemrxiv-2024-kh6mw

Posted

Aug 01, 2024

Esther R. Hoffman, Alana M. M. Rangaswamy, Jeffrey W. Keillor, Graeme W. Howe

Targeted Genome Mining Facilitates the Discovery of a Promiscuous, Hyperthermostable Amidase from Thermovenabulum gondwanense with Notable Nylon-Degrading Capacity

10.26434/chemrxiv-2024-wn5jd

Posted

Aug 01, 2024

Surbhi Sharma, Andrea Belluati, Mohit Kumar, Shikha Dhiman

BioATRP synthesized ATP-fueled Transient Coacervation

10.26434/chemrxiv-2024-nk3dk

Posted

Aug 01, 2024

Kailas Mahipal Malappuram, Aritra Chatterjee, Srishti Chakraborty, Souvik Debnath, Kaushik Chatterjee, Amit Nain

Shape programmable chitosan films as soft microrobots toward the development of chemo-mechanical sensors

10.26434/chemrxiv-2024-6xlj9

Posted

Aug 01, 2024

Kushal Dhake, Kyla Woelk, Liam Krueckl, Faith Alberts, James Mutter, Matthew Pohl, Gilian Thomas, Muskan Sharma, Jaelyn Bjornerud-Brown, Nahiane Pipaon Fernandez, Nathan Schley, David Leitch

Diastereoselective Dearomative 1,3-Dipolar Cycloaddition of Bicyclobutanes with Pyridinium Ylides: A Modular Approach to Multisubstituted Azabicyclo[3.1.1]heptanes

10.26434/chemrxiv-2024-59vs5

Posted

Aug 01, 2024

Giacomo Melani, Wennie Wang, Francois Gygi, Kyoung-Shin Choi, Giulia Galli

Effects of solvation and temperature on the energetics of BiVO4 surfaces with varying composition for solar water splitting

10.26434/chemrxiv-2024-sqbf7

Posted

Aug 01, 2024

Xinyi Wang, Hanna Breunig, Peng Peng

Broad Range Material-to-System Screening of Metal-Organic Frameworks for Hydrogen Storage Using Machine Learning

10.26434/chemrxiv-2024-lmbjp

Posted

Aug 01, 2024

Shib Nath Saha, Nityananda Ballav, Suman Ghosh, Mahiuddin Baidya

Regioselective Intermolecular Carboamination of Allylamines via Nucleopalladation for Efficient Vicinal Diamine Synthesis

10.26434/chemrxiv-2024-lcc96

Posted

Aug 01, 2024

Janne M. Naapuri, Rafaela A. L. Silva, Andreia A. Rosatella, Carlos A. M. Afonso, Inês Cruz, P. Neto, Jan Deska

Decontamination of Sulfur Mustard Simulants in Enzyme-containing Ionic Liquids

10.26434/chemrxiv-2024-xrs4w

Posted

Aug 01, 2024

Tetsuya Sengoku, Koki Matsune, Takuma Shimotori, Nagisa Kikuchi, Haruto Hijikata, Shun Nishioka, Reo Takahashi

Visible-Light-Induced Desulfurative Coupling of Alkyl Benzothiazolyl Sulfides with Electron-Deficient Alkenes/Alkynes: Dual Role of Base-Activated Hantzsch Ester

10.26434/chemrxiv-2024-bqs8z

Posted

Aug 01, 2024

Phonlakrit Muang-Non, Nicholas White

Cation⋅⋅⋅anion and anion⋅⋅⋅anion interactions compete in hydrogen-bonded frameworks prepared using amidinium⋅⋅⋅phosphonate hydrogen bonding

10.26434/chemrxiv-2024-0m5s7

Posted

Aug 01, 2024

Mariusz Radon, Gabriela Drabik, Maciej Hodorowicz, Janusz Szklarzewicz

Performance of Quantum Chemistry Methods for Benchmark Set of Spin–State Energetics Derived from Experimental Data of 17 Transition Metal Complexes (SSE17)

10.26434/chemrxiv-2024-nwbqd

Posted

Aug 01, 2024

Katharina Kodolitsch, Ana Torvisco, Tomas Kamencek, Matjaz Mazaj, Egbert Zojer, Christian Slugovc

Zinc(II) coordination polymers with 3-(1H-imidazol-1-yl)propanoate linkers

10.26434/chemrxiv-2024-scjdm

Posted

Aug 01, 2024

Stefan Petersen, Luca Nagel, Philipp Groß, Robert Willing, Lisa Heß, Julia Mitschke, Nicole Klemm, Judith Treiber, Christoph Müller, Stephan Knecht, Ilai Schwartz, Moritz Weigt, Michael Bock, Dominik von Elverfeldt, Maxim Zaitsev, Eduard Chekmenev, Jan-Bernd Hövener, Andre Martins, Franz Schilling, Thomas Reinheckel, Andreas Schmidt

In Vivo Molecular Imaging of Breast Cancer Metabolic Heterogeneity Using [1-13C]Pyruvate-d3 Hyperpolarized By Reversible Exchange With Parahydrogen

10.26434/chemrxiv-2024-qk0fh

Posted

Aug 01, 2024

Maximilian Sacherer, Henry Dube

Combined Photopolymerization and Localized Photochromism Generation by Aza-Diarylethene and Hemiindigo Synergy

10.26434/chemrxiv-2024-bnpbf

Posted

Aug 01, 2024

Isabelle Bote, Zoe Krevlin, Maria Christina Crespo, Sudchananya Udomphan, Carolyn Levin, Christie Lam, Amy Glanzer, Holly Hutchinson, Alisha Blades, Danielle McConnell, Crystal Lin, John Frank, William Strutton, Jordan Merklin, Beau Sinardo, Khady Gueye, Karly Leiman, Ashley Thayaparan, Joel Adade, Nestor Martinez, Wesley Kramer, Max Majireck

Bench-stable 2-halopyridinium ketene hemiaminals as new reagents for the synthesis of 2-aminopyridine derivatives

10.26434/chemrxiv-2023-d3p80-v2

Posted

Aug 01, 2024

Amelia Carolina Sparavigna

Barium Titanate BaTiO3 Raman Spectra and their deconvolution with q-BWF functions

10.26434/chemrxiv-2024-dchgr

Posted

Aug 02, 2024

Bjarne Kreitz, Gabriel S. Gusmão, Dingqi Nai, Sushree Jagriti Sahoo, Andrew A. Peterson, David H. Bross, C. Franklin Goldsmith, Andrew J. Medford

Unifying thermochemistry concepts in computational heterogeneous catalysis

10.26434/chemrxiv-2024-fjfmd

Posted

Aug 02, 2024

Jonas Vester, David Carrasco-Busturia, Kenneth Ruud, Magnus Ringholm, Jógvan Magnus Haugaard Olsen

Benchmarks and Workflow for Harmonic IR and Raman Spectra

10.26434/chemrxiv-2024-5g38f

Posted

Aug 02, 2024

Kyra M. K. Yap, Aisulu Aitbekova, Matthew Salazar, Tobias A. Kistler, Melanie Rodríguez Pabón, Magel P. Su, Nicholas B. Watkins, Sang-Won Lee, Peter Agbo, Adam Z. Weber, Jonas C. Peters, Theodor Agapie, Adam C. Nielander, Harry A. Atwater, Thomas F. Jaramillo, Alexis T. Bell

CO2 Conversion to Butene via a Tandem Photovoltaic-Electrochemical/Photothermocatalytic Process: A Co-Design Approach to Coupled Microenvironments

10.26434/chemrxiv-2024-qnr9n

Posted

Aug 02, 2024

Jiali Liu, Raquel J. Rama, Tomás Cordero-Lanzac, Robert Franke, Ainara Nova

Outer-sphere CO release mechanism in the methanol to syngas reaction catalyzed by a Ru-PNP pincer complex

10.26434/chemrxiv-2024-p7x5s

Posted

Aug 02, 2024

Javier Besteiro-Sáez, Luis M. Mateo, Sergio Salaverría, Tao Wang, Paula Angulo-Portugal, Jan Patrick Calupitan, Jonathan Rodríguez-Fernández, Amador García-Fuente, Jaime Ferrer, Dolores Pérez, Martina Corso, Dimas G de Oteyza, Diego Peña

[19]Starphene: Combined In-Solution and On-Surface Synthesis Towards the Largest Starphene

10.26434/chemrxiv-2024-1cqdv

Posted

Aug 02, 2024

Jinki Shoda, Masako Yokoyama, Wataru Yoshida, Hiroshi Matsui, Ryota Sugimori, Ryohei Kishi, Yasutaka Kitagawa

Theoretical study on the correlation between open-shell electronic structures and third-order nonlinear optical properties in one-dimensional chains of π-radicals

10.26434/chemrxiv-2024-54w68-v2

Posted

Aug 02, 2024

Esther Heid, Johannes Schörghuber, Ralf Wanzenböck, Georg. K. H. Madsen

Spatially resolved uncertainties for machine learning potentials

10.26434/chemrxiv-2024-k27ps-v2

Posted

Aug 02, 2024

Fabian B. Kraft, Lukas Biermann, Linda Schäker-Hübner, Maria Hanl, Alexandra Hamacher, Matthias U. Kassack, Finn Kristian Hansen

Hydrazide-based class I HDAC inhibitors with HDAC3 preference completely reverse chemoresistance in a synergistic manner in platinum-resistant solid cancer cells

10.26434/chemrxiv-2024-txxrk-v2

Posted

Aug 02, 2024

Weibin Xie, Masaaki Fuki, Ayana Sukegawa, Kenji Okunaka, Masahiko Hayashi, Yasuhiro Kobori, Ryosuke Matsubara

Triazolium-Catalyzed Metal-Free Photochemical Reduction of CO2 into Formate

10.26434/chemrxiv-2024-p8m06

Posted

Aug 02, 2024

Zhi-Min Yan, Chun-Fang Zhang, Hua Li, Jia-Hua Yang, Lin Qi, Yu-Xue Ma, Yi-Chen Dong, Wei Li, Li-Jing Wang

Photoredox-Catalyzed Allylic C-H Fluorosulfonylation of Alkenes: Accessing Allyl Sulfonyl Fluorides

10.26434/chemrxiv-2024-xfkbb

Posted

Aug 02, 2024

Matteo Formenti, Daniele Malpicci, Delia Blasi, Daniele Maver, Lucia Carlucci, Mario Pagliaro, Cristina Della Pina

Selective Nitrobenzene Reduction Catalyzed by Small and Monodisperse Triimidazotriazinylidene Carbene-Protected Gold Nanoparticles

10.26434/chemrxiv-2024-d4hz3

Posted

Aug 02, 2024

Enrico Falcone, Vincenzo Vigna, Hemma Schueffl, Francesco Stellato, Bertrand Vileno, Merwan Bouraguba, Gloria Mazzone, Olivier Proux, Silvia Morante, Petra Heffeter, Emilia Sicilia, Peter Faller

When metal complexes evolve, and a minor species is the most active: the case of bis(phenanthroline)copper in the catalysis of glutathione oxidation and hydroxyl radical generation

10.26434/chemrxiv-2024-zhswk-v2

Posted

Aug 02, 2024

David Reisinger, Alexander Sietmann, Ankita Das, Sarah Plutzar, Elisabeth Rossegger, Matthias Walluch, Stefan Holler-Stangl, Thomas S. Hofer, Fabian Dielmann, Frank Glorius, Sandra Schlögl

Light-Driven, Reversible Spatiotemporal Control of Dynamic Covalent Polymers

10.26434/chemrxiv-2024-zz2wc

Posted

Aug 02, 2024

Luca Mancini, Gianmarco Vanuzzo, Pedro Recio, Adriana Caracciolo, Noelia Faginas-Lago, Marzio Rosi, Piergiorgio Casavecchia, Nadia Balucani

Unveiling the reaction mechanism of the N(2D) + pyridine reaction: ring-contraction versus 7-membered ring formation channels

10.26434/chemrxiv-2024-clrtd

Posted

Aug 02, 2024

Aging device: tau protein transposes the telomere fragment into promoter/enhancer to promote gene copy number decrement regulation

wenzhong liu, hualan li

10.26434/chemrxiv-2024-z0wk1-v2

Posted

Aug 02, 2024

Clarissa Glaser, Manuel Dillenz, Kanchan Sarkar, Mohsen Sotoudeh, Zhixuan Wei, Sylvio Indris, Ruben Maile, Marcus Rohnke, Klaus Müller-Buschbaum, Axel Gross, Jürgen Janek

MgB2Se4 Spinels (B = Sc, Y, Er, Tm) as Potential Mg-Ion Solid Electrolytes – Partial Ionic Conductivity and the Ion Migration Barrier

10.26434/chemrxiv-2024-gb6qv

Posted

Aug 02, 2024

Lucía López-Pacios, Juan J. Nogueira, Lara Martínez-Fernández

Computational characterization of the DAD photoisomerization: Functionalization, protonation and solvation effects.

10.26434/chemrxiv-2024-067sp

Posted

Aug 02, 2024

Sophie Solchenbach, Camilla Tacconis, Aurora Gomez Martin, Verena Peters, Lea Wallisch, Anna Stanke, Johanna Hofer, Diemo Renz, Burkhard Lewerich, Georg Bauer, Moritz Wichmann, Daniel Goldbach, Alexander Adam, Markus Spielbauer, Peter Lamp, Johannes Wandt

Electrolyte Motion Induced Salt Inhomogeneity – A Novel Aging Mechanism in Large-Format Lithium-Ion Cells

10.26434/chemrxiv-2024-xdx2q

Posted

Aug 02, 2024

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

Singlet-Triplet Inversions in Through-Bond Charge-Transfer States

10.26434/chemrxiv-2024-hhj39

Posted

Aug 02, 2024

Christian Totoiu, Alec Follmer, Paul Oyala, Ryan Hadt

Probing Bioinorganic Electron Spin Decoherence Mechanisms with an Fe2S2 Metalloprotein

10.26434/chemrxiv-2024-b37sc

Posted

Aug 02, 2024

Soniya Rani, Anuj Kumar Ray, Devendra Kumar Dewangan, Nita Aruna Ramchandra Patil, Aarthika M, Ankan Paul, Pradip Maity

Docking on Azaarene Nitrogen for Phosphite Mediated Sequential Transportations: Switch to meta-C−H Alkylation of Isoquinolines

10.26434/chemrxiv-2024-k2gm7

Posted

Aug 02, 2024

Sameeta Sahoo, Pradeepta Panda

Stable Monometallic Ir(I) complexes of Porphycene through β,β'-Bipyrrole Fusion

10.26434/chemrxiv-2024-gqgm3

Posted

Aug 02, 2024

Viktor Vanoppen, Leiting Zhang, Erik J. Berg, Xu Hou

Manipulating Horizontal Zn Deposition with Indium Salt Additive for Anode-Free Zn Batteries

10.26434/chemrxiv-2024-p3j5n

Posted

Aug 02, 2024

Tom Robinson, Ammara Safdar, John W Still, Ieuan D Seymour, Quinn D Gibson

Tuning the band gap and structure from wide gap SrBi3O4Cl3 to narrow gap Bi4O4SeCl2 by aliovalent anion substitution

10.26434/chemrxiv-2024-rrpfv

Posted

Aug 02, 2024

Anna Vanluchene, Tomas Horsten, Eli Bonneure, Christian V. Stevens

Electrochemical trifluoromethylation of enamides under microflow conditions

10.26434/chemrxiv-2024-069lr

Posted

Aug 02, 2024

Arunangshu Biswas, Pallavi Rao, Manish Shinde, Karuna Veeramani, Kanchan Wagh, Srinivas Oruganti

Delineating a greener synthesis of a key sartan intermediate by photochemical benzylic bromination with electrochemically generated bromine

10.26434/chemrxiv-2024-7kjj7-v2

Posted

Aug 05, 2024

Sekhar Biswal, chinmoy ranjan

Ni-doped Cu oxide catalysts for ORR: suppressing H2O2 formation by engineering chemical strain

10.26434/chemrxiv-2024-vr3jp-v2

Posted

Aug 05, 2024

Blake Simpkins, Michael Michon

Controlling and Probing Molecular Polaritons

10.26434/chemrxiv-2023-c3cqb-v2

Posted

Aug 05, 2024

Cristian Guerra, Yeray A. Rogriguez-Nuñez, Manuel Taborda-Martinez, Mitchell Bacho, Rafael Miranda-Pastrana, Adolfo Ensuncho

Theoretical exploration of 4π-Photocyclization Mechanism of α-Tropone Derivatives

10.26434/chemrxiv-2024-fds9x

Posted

Aug 05, 2024

Joshua Klein, Henry Lam, Tytus Mak, Wout Bittremieux, Yasset Perez-Riverol, Ralf Gabriels, Jim Shofstahl, Helge Hecht, Pierre-Alain Binz, Shin Kawano, Tim Van Den Bossche, Jeremy Carver, Benjamin A. Neely, Luis Mendoza, Tomi Suomi, Tine Claeys, Thomas Payne, Douwe Schulte, Zhi Sun, Nils Hoffmann, Yunping Zhu, Steffen Neumann, Andrew R. Jones, Nuno Bandeira, Juan Antonio Vizcaíno, Eric W. Deutsch

The Proteomics Standards Initiative standardized formats for spectral libraries and fragment ion peak annotations: mzSpecLib and mzPAF

10.26434/chemrxiv-2024-p71gj

Posted

Aug 05, 2024

Brian Faintich, Taylor Parsons, Ty Balduf, Marco Caricato

Theoretical Study of the Isotope Effect in Optical Rotation

10.26434/chemrxiv-2024-szzsf-v2

Posted

Aug 05, 2024

Michael Tynes, Michael G Taylor, Jan Janssen, Daniel J Burrill, Danny Perez, Ping Yang, Nicholas Lubbers

Linear Graphlet Models for Accurate and Interpretable Cheminformatics

10.26434/chemrxiv-2024-r81c8-v2

Posted

Aug 05, 2024

Scott Carnahan, Eunbyeol Gi, Molly Wagner, Anuluxan Santhiran, Elise Amerongen, Hang Yin, Jessica Geisenhoff, Sharifur Rahman, Oleksander Dolotko, Ihor Hlova, Viktor Balema, Emily Smith, Alina Schimpf, Javier Vela, Aaron Rossini

Structural Studies of Alloyed and Nanoparticle Transition Metal Dichalcogenides by Selenium-77 Solid-State Nuclear Magnetic Resonance Spectroscopy

10.26434/chemrxiv-2024-rgsrh-v2

Posted

Aug 05, 2024

Bo Nie, Ta-Wei Wang, Hongtao Sun

Cold Sintering of Halide-in-Oxide Composite Solid-State Electrolytes

10.26434/chemrxiv-2024-nqsh2-v2

Posted

Aug 05, 2024

Nikita Fedik, Wei Li, Nicholas Lubbers, Benjamin Nebgen, Sergei Tretiak, Ying Wai Li

Challenges and Opportunities for Machine Learning Potentials in Transition Path Sampling: Alanine Dipeptide and Azobenzene Studies

10.26434/chemrxiv-2024-8w526-v2

Posted

Aug 05, 2024

Sophie Brauer, Isaac Mastalski, Madeline Murphy, Benjamin Hoekstra, Lyle Monson, Paul Dauenhauer, Christopher Nicholas

Dual-Regime Reaction Kinetics of the Autocatalytic Hydrolyses of Aqueous Alkyl Lactates

10.26434/chemrxiv-2023-0qf21-v2

Posted

Aug 05, 2024

Jonah Stiel, Wade Henke, William Moore, Nathaniel Barker, Allen Oliver, Victor Day, James Blakemore

Redox Properties of [Cp*Rh] Complexes Supported by Mono-substituted 2,2′-Bipyridyl Ligands

10.26434/chemrxiv-2023-njjmp-v2

Posted

Aug 05, 2024

Clara Faure, Yurong Yuan, Diana Lamaa, Etienne Derat, Sonia Lajnef, Fabienne Peyrot, Philippe Belmont, Etienne Brachet

Unlocking Novel P-Containing Scaffolds by Exploration of a Photocatalyzed Halogen-Bonding-Assisted EDA-SET Reaction.

10.26434/chemrxiv-2024-nhr99

Posted

Aug 05, 2024

Anthony Onwuli, Keith T. Butler, Aron Walsh

Ionic species representations for materials informatics

10.26434/chemrxiv-2024-8621l

Posted

Aug 05, 2024

Omar Apolinar, Job Struijs, Debotra Sarkar, Véronique Gouverneur, Simon Aldridge

Nucleophilic Fluoride Anion Delivery from Triazacyclononane-Supported Molecular Ca–F Complexes

10.26434/chemrxiv-2024-v6r5q

Posted

Aug 05, 2024

Lin Wang, Tanjin He, Bin Ouyang

The Impact of Domain Knowledge on Universal Machine Learning Models

10.26434/chemrxiv-2024-fmq8p

Posted

Aug 05, 2024

Ekin Esme Bas, Karen Marlenne Garcia Alvarez, Andreas Schneemann, Thomas Heine, Dorothea Golze

Robust Computation and Analysis of Vibrational Spectra of Layered Framework Materials including Host-Guest Interactions

10.26434/chemrxiv-2024-x8vt1

Posted

Aug 05, 2024

Ciceron Ayala-Orozco, Bowen Li, Gang Li, James Tour

Plasmon Hybridization Model in Molecules: Molecular Jackhammers

10.26434/chemrxiv-2024-zdsn0

Posted

Aug 05, 2024

Gemma Gransbury, Hannah Nicholas, Siobhan Murphy, Jack Emerson-King, Michele Vonci, Conrad Goodwin, Richard Winpenny, Nicholas Chilton, Marcus Giansiracusa, David Mills

Trigonal planar heteroleptic lanthanide(III) bis(silyl)amide complexes containing aminoxyl radicals and anions

10.26434/chemrxiv-2024-qz0gw

Posted

Aug 05, 2024

Stefano Racioppi, Eva Zurek

Expanding the Valence-Shell Boundaries of Alkali Metals: Activation of Semi-Core Electrons

10.26434/chemrxiv-2024-gbbh4

Posted

Aug 05, 2024

Neha Vithani, She Zhang, Jeffrey P. Thompson, Lara A. Patel, Alex Demidov, Junchao Xia, Alexander Balaeff, Ahmet Mentes, Yelena A. Arnautova, Anna Kohlmann, J. David Lawson, Anthony Nicholls, A Geoffrey Skillman, David N. LeBard

Exploration of cryptic pockets using enhanced sampling along normal modes: A case study of KRAS G12D

10.26434/chemrxiv-2024-6jf2b

Posted

Aug 05, 2024

Frank Glorius, Felix Katzenburg, Florian Boser, Felix Schäfer, Philipp Pflüger

Calibration-Free Quantification and Automated Data Analysis for High-Throughput Reaction Screening

10.26434/chemrxiv-2024-1ctkh

Posted

Aug 05, 2024

Ken Kojio, Naoki Okawa, Atsushi Takahara

Crystal Structure of Single-Crystalline High-Density Polyethylene in Solution

10.26434/chemrxiv-2024-d512w

Posted

Aug 05, 2024

Massimiliano Lupo Pasini, German Samolyuk, Markus Eisenbach, Jong Youl Choi, Junqi Yin, Ying Yang

First-principles data for solid solution niobium-tantalum-vanadium alloys with body-centered-cubic structures

10.26434/chemrxiv-2024-qpwsg-v2

Posted

Aug 05, 2024

Andrea Angeli, Vivian De Luca, Xiaojing Huang, Daniel Winter, Clemente Capasso, Claudiu Supuran, William Donald

Phosphorylation Strongly Affects the Inhibition of Human Carbonic Anhydrase I CO2 Hydration Activity

10.26434/chemrxiv-2024-nmrqj

Posted

Aug 05, 2024

James Cochrane, Aaron Rigby, Raminder Mulla

Towards an approach to small-scale aryllithium flash flow chemistry using low-cost, low internal volume reactors.

10.26434/chemrxiv-2024-8m71n-v3

Posted

Aug 05, 2024

Muhammad Raza, Ali Mehdi, Rida Zehra

A Comprehensive Review of Hydrogen Storage Methods

10.26434/chemrxiv-2024-qpt7p

Posted

Aug 05, 2024

Mahesh Pol, Ralf Thomann, Yi Thomann, charalampos Pappas

Abiotic Acyl Transfer Cascades Driven by Aminoacyl Phosphate Esters and Self-Assembly

10.26434/chemrxiv-2024-2g6lk

Posted

Aug 05, 2024

Xue-Chun Yang, Feng Wu, Wen-Biao Wu, Xu Zhang, Jian-Jun Feng

Enantioselective Dearomatizing Formal (3+3) Cycloadditions of Bicyclobutanes with Aromatic Azomethine Imines: Access to Fused 2,3-Diazabicyclo[3.1.1]heptanes

10.26434/chemrxiv-2024-zgffb

Posted

Aug 06, 2024

Rubén Rizo, Lorena Chico-Mesa, Rosa M. Arán-Ais, Víctor Climent, Enrique Herrero, Juan M. Feliu

Analysis of the OH coverage on low-coordinated Pt sites at low potentials

10.26434/chemrxiv-2024-bm7rq

Posted

Aug 06, 2024

Dhanraj Kumawat, Taylor E. Gray, Cole R. Garnier, Duong T. Bui, Zhixiong Li, Zeinab Jame-Chenarboo, Jeremy Jerasi, Warren O. Wong, John S. Klassen, Chantelle J. Capicciotti, Matthew S. Macauley

A kinetic trapping approach for facile access to 3FaxNeu5Ac and a photo-crosslinkable sialyltransferase probe

10.26434/chemrxiv-2024-gfqt2

Posted

Aug 06, 2024

Masahiko Yoshimura, Ryuto Sasayama, Chihiro Mori, Tomoko Inose

Effect of Remote Silyl Groups on the Hydrolytic Stability and Rapid Photocleavage of Carbamates

10.26434/chemrxiv-2024-vrvwd

Posted

Aug 06, 2024

Dasen Lee, Wei-Ru Hou, Vaishali Singh

Direct Air-Water Capture and Hydrogen Generation via Flowing Hygroscopic Solvents

10.26434/chemrxiv-2024-0gj5c

Posted

Aug 06, 2024

Tanner Volek, Max Verkamp, Gabriella Ruiz, Alexander Staat, Boxi Cam Li, Michael Rose, Joel Eaves, Sean Roberts

Slowed Singlet Exciton Fission Enhances Triplet Exciton Transport in Select Perylenediimide Crystals

10.26434/chemrxiv-2024-l6m4v

Posted

Aug 06, 2024

Joseph Karnes, Allen Oliver, Cynthia Day, Victor Day, James Blakemore

Tunability in Heterobimetallic Complexes Featuring an Acyclic “Tiara” Polyether Motif

10.26434/chemrxiv-2024-p6wg1

Posted

Aug 06, 2024

Monika Wenisch, Marius G. Braun, Lukas Eylert, Fabian Späth, Simone Poprawa, Bernhard Rieger, Christopher V. Synatschke, Job Boekhoven

Towards Synthetic Life—Molecular Design of Complex Coacer-vates that Self-Divide

10.26434/chemrxiv-2024-035v4

Posted

Aug 06, 2024

How should we teach medicinal chemistry in higher education to prepare students for a future career as medicinal chemists and drug designers? - A teacher´s perspective.

Philipp Klahn

10.26434/chemrxiv-2024-24brz

Posted

Aug 06, 2024

An Integrated Study of Pd(0)-Halide Interactions in Pd Oxidative Addition to Organic Halides: Uncovering the “Super Iodine” Character of Pd(0)

Liuqun Gu

10.26434/chemrxiv-2024-c0xng

Posted

Aug 06, 2024

Laura Burchill, Arashdeep Kaur, Artur Nastasovici, Mihwa Lee, Spencer Williams

Structural and kinetic insights into the stereospecific oxidation of R-2,3-dihydroxypropanesulfonate by DHPS-3-dehydrogenase from Cupriavidus pinatubonensis

10.26434/chemrxiv-2023-891j3-v2

Posted

Aug 06, 2024

Soochan Lee, Hyein Jeong, Sungyeop Jung, Yeongjin Kim, Eunchan Cho, Joohan Nam, D. ChangMo Yang, Hyunchul Oh, Wonyoung Choe

Data-Driven Search Algorithm for Discovery of Synthesizable Zeolitic Imidazolate Frameworks

10.26434/chemrxiv-2024-7vbk7-v2

Posted

Aug 06, 2024

Julia Gasol-Cardona, Martin Ward, Olof Gutowski, Jakub Drnec, Christian Jandl, Danny Stam, Andrew Maloney, Daniel Markl, Stephen Price, Iain Oswald

Spatial and Temporal Visualization of Polymorphic Transformations in Pharmaceutical Tablets

10.26434/chemrxiv-2024-n04fm

Posted

Aug 06, 2024

Iker Zapirain-Gysling, Gantulga Norjmaa, Jean Didier Maréchal, Gregori Ujaque

Origin of catalysis by [Ga4L6]12- metallocage on the Prins reaction

10.26434/chemrxiv-2024-4z3s9

Posted

Aug 06, 2024

Tomas Hardwick, Nisar Ahmed

Automation in Electrifying Flow Organic Synthesis

10.26434/chemrxiv-2024-r9gm2-v2

Posted

Aug 06, 2024

Tagir Akhmetshin, Dmitry Zankov, Philippe Gantzer, Dmitry Babadeev, Anna Pinigina, Timur Madzhidov, Alexandre Varnek

SynPlanner: an end-to-end tool for synthesis planning

10.26434/chemrxiv-2024-bzpnd-v2

Posted

Aug 06, 2024

SOUMYADIP PATRA, Yuichiro Himeda

Ir(III) Complexes based on Quinoline Carboxamide Ligands for CO2 Hydrogenation and Formic Acid Dehydrogenation in Water

10.26434/chemrxiv-2024-m5xqn

Posted

Aug 06, 2024

Jian Sheng, Yifan Xu, Zhen Han, Xinrui Zhang, Hai-Gang Lu, Sidian Li, Yan Li

Catalytic synthesis of one-dimensional nanomaterials in seconds

10.26434/chemrxiv-2024-5pp4t

Posted

Aug 06, 2024

Wenyu Zhang, Mason Guy, Jerrica Yang, Lucy Hao, Junliang Liu, Joel Hawkins, Jason Mustakis, Sebastian Monfette, Jason Hein

Leveraging GPT-4 to transform chemistry from paper to practice

10.26434/chemrxiv-2024-d3mhz

Posted

Aug 06, 2024

Marwa Atwa, Shicheng Xu, Xiaoan Li, Samuel Dull, Zhaoxuan Wang, Haoyang Yu, Rui Tang, Timothy Goh, Yunha Jung, Mehrdad Kiani, Markus Lid, Hirotomo Nishihara, Fritz Prinz, Viola Birss

Ionomer-free Pt Microenvironment in Bimodal Carbon Scaffolds Generates Exceptional Oxygen Reduction Mass Activity in PEM Fuel Cells

10.26434/chemrxiv-2024-8lkgn

Posted

Aug 06, 2024

Thomas Kremsmayr, Gudrun Schober, Matthias Kaltenböck, Bradley Hoare, Stuart Brierley, Markus Muttenthaler

Oxytocin analogues for the oral treatment of abdominal pain

10.26434/chemrxiv-2024-gchks

Posted

Aug 06, 2024

Jordan Smith, Nicholas White

Structural diversity in 1D hydrogen-bonded chains assembled through bis(triazole) self–association

10.26434/chemrxiv-2024-nvmzm

Posted

Aug 06, 2024

Studying Superheated Stevia with Polynomial Chaos in Quantum ESPRESSO: opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization

Saleem Al Dajani

10.26434/chemrxiv-2024-50ctc

Posted

Aug 06, 2024

Fiona Yu, Jorge Galvez-Vallejo, Giuseppe Maria Junior Barca

Automatic Molecular Fragmentation by Evolutionary Optimisation

10.26434/chemrxiv-2024-m51gh

Posted

Aug 06, 2024

Omri Shelef, Anne Krinsky, Moriah Jospe-Kaufman, Zuzana Babjaková, Micha Fridman, Ronit Satchi-Fainaro, Urs Spitz, Doron Shabat

Biocompatible Flash Chemiluminescent Assay Enabled by Sterically Hindered Spiro-Strained-Oxetanyl-1,2-Dioxetane

10.26434/chemrxiv-2024-gc8vm

Posted

Aug 06, 2024

Bao Chen, Jingjing Mao, Kangwei Xu, Lijun Liu, Wei Lin, Yue-Wei Guo, Ruibo Wu, Chengyuan Wang, Baofu Xu

Discovery and mechanistic study of coral-derived terpene synthases reveal insights into terpene scaffolds' orthologous evolution

10.26434/chemrxiv-2024-9gsf6

Posted

Aug 06, 2024

Pedro Paiva, Luís M. C. Teixeira, Ren Wei, Weidong Liu, Jens P. Morth, Peter Westh, Allan R. Petersen, Martin B. Johansen, Andreas Sommerfeldt, Alexander Sandahl, Daniel E. Otzen, Pedro A. Fernandes, Maria J. Ramos

The Catalytic Mechanism of the Plastic-Degrading Enzyme Urethanase UMG-SP2

10.26434/chemrxiv-2024-rwq71

Posted

Aug 06, 2024

Marlisa M. Hagemann, Erna K. Wieduwilt, Ulf Ryde, Erik D. Hedegård

Investigating the substrate oxidation mechanism in lytic polysaccharide monooxygenase: H2O2- versus O2-activation

10.26434/chemrxiv-2024-h5wx5

Posted

Aug 06, 2024

Buddhadeb Pal, Bikash Mandal, Soumyashree Priyadarshinee, Prasenjit Mal

Radical-Nucleophilicity Controlled Regiodivergent C-3 vs C-7 Functionalization of Quinoxalin-2(1H)-ones

10.26434/chemrxiv-2024-zlrdj

Posted

Aug 06, 2024

Yazan Mahayni, Lukas Maurer, Ina Baumeister, Franziska Auer, Peter Wasserscheid, Moritz Wolf

Batch and continuous synthesis of well-defined Pt/Al2O3 catalysts for the dehydrogenation of homocyclic LOHCs

10.26434/chemrxiv-2024-slhhv

Posted

Aug 06, 2024

Emily C. Hank, Minh Sai, Till Kasch, Isabelle Meijer, Julian Marschner, Daniel Merk

Development of tailless homologue receptor (TLX) agonist chemical tools

10.26434/chemrxiv-2024-xkjhd

Posted

Aug 07, 2024

Luca Schaufelberger, J. Terence Blaskovits, Rubén Laplaza, Kjell Jorner, Clemence Corminboeuf

Inverse Design of Singlet Fission Materials with Uncertainty-Controlled Genetic Optimization

10.26434/chemrxiv-2024-xzlt9

Posted

Aug 07, 2024

Matthew Witman, Peter Schindler

MatFold: systematic insights into materials discovery models' performance through standardized cross-validation protocols

10.26434/chemrxiv-2024-bmw1n

Posted

Aug 07, 2024

Junwu Chen, Xu Huang, Cheng Hua, Yulian He, Philippe Schwaller

AdsMT: A multi-modal transformer for predicting global minimum adsorption energy

10.26434/chemrxiv-2024-g4b60-v2

Posted

Aug 07, 2024

Helena Pletsch, Yang Lyu, Dominik P. Halter

Ex situ electro-organic synthesis – A method for unrestricted reaction control and new options for paired electrolysis

10.26434/chemrxiv-2024-d4qlr-v2

Posted

Aug 07, 2024

Vitaly Shorokhov, Beauty Chabuka, Timur Tikhonov, Anastasia Filippova, Sergey Zhokhov, Victor Tafeenko, Ivan Andreev, Nina Ratmanova, Maxim Uchuskin, Igor Trushkov, Igor Alabugin, Olga Ivanova

A new activating mode of donor–acceptor cyclopropane: the tug-of-war between strain and aromaticity, transient generation of quinone methides and their reactions with C-nucleophiles

10.26434/chemrxiv-2024-g65b9

Posted

Aug 07, 2024

Sylvain PITIE, Ken Niwa, Gilles FRAPPER

Emergence of New Nitrogen-rich Compounds in Lead-Nitrogen Phase Diagram under Pressure

10.26434/chemrxiv-2024-g127v

Posted

Aug 07, 2024

Koichi Mitsudo, Takuya Nagahara, Nozomi Kataura, Toki Yonezawa, Yuri Tachibana, Nolan Soulié, Keisuke Shigemori, Eisuke Sato, Hiroki Mandai, Seiji Suga

Synthesis of Thienoacenes by Electrochemical Double C–S Cyclization Using a Halogen Mediator: Utility of an S-MOM Group for Halogen-Mediated Electrolysis

10.26434/chemrxiv-2024-hnc81

Posted

Aug 07, 2024

Lukas Kirchner, Tessa Marciniak, Christine Erk, Wilma Ziebuhr, Oliver Scherf-Clavel, Ulrike Holzgrabe

Structure elucidation of the daptomycin products generated upon heterologous expression of the daptomycin resistance gene cluster drcAB

10.26434/chemrxiv-2024-69vlq

Posted

Aug 07, 2024

Pascal Kolodzeiski, Erik Svensson Grape, Roman Pallach, Lennard Richter, A. Ken Inge, Sebastian Henke

Lithium and Sodium Benzimidazolate Coordination Networks: Syntheses, Structures and Thermal Properties

10.26434/chemrxiv-2024-j1mj2

Posted

Aug 07, 2024

Flecken Franziska, Toni Grell, Schirin Hanf

PSP-coordinated nickel(II) complexes as Kumada coupling catalysts

10.26434/chemrxiv-2024-fdgcn

Posted

Aug 07, 2024

Mohamed Agbaria, Nwar Egbaria, Zackaria Nairoukh

Dearomative Spirocyclization of Ynamides

10.26434/chemrxiv-2024-p2pqx

Posted

Aug 07, 2024

Emilio Nuñez-Andrade, Isaac Vidal-Daza, James Ryan, Rafael Gomez-Bombarelli, Francisco J. Martin-Martinez

Embedded machine-readable molecular representation for more resource-efficient deep learning applications

10.26434/chemrxiv-2024-6l7w3

Posted

Aug 07, 2024

Samir F. Matar, Vladimir L. Solozhenko

Novel superhard boron nitrides, B2N3 and B3N3: Crystal chemistry and first principles studies

10.26434/chemrxiv-2024-2gd01

Posted

Aug 07, 2024

Hayato Fujimoto, Teruki Nishioka, Kazuya Imachi, Rio Nishimura, Mamoru Tobisu

Generation of Stereocenters via Single-Carbon-Atom Doping Using N-Isocyanides

10.26434/chemrxiv-2024-666ll

Posted

Aug 07, 2024

Shenghua Yang, Min Deng, Ryan Daley, Andrea Darù, William Wolf, David George, Senjie Ma, Bryn Werley, Erika Samolova, Jake Bailey, Milan Gembicky, Jonathan Marshall, Steven Wisniewski, Donna Blackmond, Keary Engle

Palladium Bisphosphine Mono-Oxide Complexes: Synthesis, Scope, Mechanism, and Catalytic Relevance

10.26434/chemrxiv-2024-8qcg4

Posted

Aug 07, 2024

Regan Thomson, Jingyi Luo, Mary Alice Upshur, Marvin Vega, Nicolle Doering, Jonathan Varelas, Zhouyang Ren, Franz Geiger, Richmond Sarpong

Strategies and Tactics for Site Specific Deuterium Incorporation at Each Available Carbon Atom of a-Pinene

10.26434/chemrxiv-2024-q0ng5

Posted

Aug 08, 2024

Davide Marin, Slavko Kralj, Stepan Stehlik, Silvia Marchesan

Nanocomposite Hydrogels from Nanodiamonds and a Self-Assembling Tripeptide

10.26434/chemrxiv-2024-87ctp

Posted

Aug 08, 2024

Alec Lamens, Jürgen Bajorath

MolAnchor – Explaining Compound Predictions Based on Substructures

10.26434/chemrxiv-2024-vwvph

Posted

Aug 08, 2024

Bingbing Chen, Asma Mansouri, Celia M. RUEDA-NAVARRO, Iurii Dovgaliuk, Philippe Boullay, Gilles Patriarche, Beibei Xiao, Dong Fan, Arianna Melillo, Lokuge Aravindani FERNANDO, Guillaume Maurin, Sergio Navalon, Hermenegildo Garcia, Georges Mouchaham, Christian Serre

A Novel Ti12-based Metal-Organic Framework for Photocatalytic Hydrogen Evolution

10.26434/chemrxiv-2024-gmqrz

Posted

Aug 08, 2024

Jessica Arcudia, Thomas Heine, Gabriel Merino

Deciphering the Stacking Language of Honeycomb Bilayer Materials: A Comprehensive Review of Groups 13 to 15

10.26434/chemrxiv-2024-nb9r6

Posted

Aug 08, 2024

Alessandro Cerveri, Giulia Russo, Sara Sparascio, Daniele Merli, Raimondo Maggi, Nicola Della Ca', Matteo Lanzi, Giovanni Maestri

Late-stage functionalization using a popular titrating agent: aryl- chlorides and -fluorides activation by the diphenylacetic acid dianion

10.26434/chemrxiv-2024-lbswf

Posted

Aug 08, 2024

Changhwan Oh, Aditya Nandy, Shuwen Yue, Heather Kulik

MOFs with the Stability for Practical Gas Adsorption Applications Require New Design Rules

10.26434/chemrxiv-2024-7h2hp

Posted

Aug 08, 2024

Cher Tian Ser, Han Hao, Sergio Pablo-García, Kjell Jorner, Shangyu Li, Robert Pollice, Alán Aspuru-Guzik

Bulky phosphine ligands promote palladium-catalysed protodeboronation

10.26434/chemrxiv-2024-cw8cs

Posted

Aug 08, 2024

Trang-Anh Nguyen-Le, Christin Neuber, Isli Cela, Zeljko Janićijević, Liliana Rodrigues Loureiro, Lydia Hoffmann, Anja Feldmann, Michael Bachmann, Larysa Baraban

Towards Precision CAR T-cell Immunotherapy: extended gate FET biosensor for personalized drug monitoring

10.26434/chemrxiv-2024-rvkg6

Posted

Aug 08, 2024

Xingjian Xu, Guilherme Dal Poggetto, Mark McCoy, Mikhail Reibarkh, Pablo Trigo Mourino

Rapid Characterization of Structural and Behavioral Changes of Therapeutic Proteins by Relaxation and Diffusion 1H-SOFAST NMR Experiments

10.26434/chemrxiv-2024-nj5cc

Posted

Aug 08, 2024

K. A. Viraj Miyuranga, Kaitlin Ashcraft, Spencer Pitre

A Modern Approach to Intermittent Illumination for the Characterization of Chain-Propagation in Photoredox Catalysis

10.26434/chemrxiv-2024-vrsw4-v2

Posted

Aug 08, 2024

Ikhlas M. M. Ahmed, Adam Rofe, Martyn C. Henry, Eric West, Craig Jamieson, Iain J. McEwan, Rebecca Beveridge

Ion mobility mass spectrometry unveils conformational effects of drug lead EPI-001 on the intrinsically disordered N-terminal domain of the Androgen Receptor

10.26434/chemrxiv-2023-f42kl-v2

Posted

Aug 08, 2024

Jessica L. Lawson, Ram Prasad Sekar, Aryelle R. E Wright, Grant Wheeler, Jillian Yanes, Jordan Estridge, Chelsea Johansen, Nikki Farnsworth, Praveen Kumar, Jian Wei Tay, Ramya Kumar

The spatial distribution of lipophilic cations in gradient copolymers regulates pDNA binding interactions, polyplex aggregation, and transgene expression

10.26434/chemrxiv-2024-tmtsd-v2

Posted

Aug 08, 2024

Michael Michon, Blake Simpkins

Consequences of Cavity Length Non-Uniformity on Optical Spectroscopy in Strong-Coupling Experiments

10.26434/chemrxiv-2024-880ph-v2

Posted

Aug 08, 2024

Pegah Naghshnejad, Gabriela Theis Marchan, Teslim Olayiwola, Jose Romagnoli, Revati Kumar

Graph-Based Modeling and Molecular Dynamics for Ion Activity Coefficient Prediction in Polymeric Ion-Exchange Membranes

10.26434/chemrxiv-2024-jcjg3-v2

Posted

Aug 08, 2024

A Three-Pronged Computational Approach for Evaluating Density Based Semi Empirical Equations of Supercritical Extraction Process and Data

Srinidhi Srinidhi

10.26434/chemrxiv-2024-fw30s-v3

Posted

Aug 08, 2024

James Sanders, October Owen, Brian Tran, Kyle Juetten, Michael Marty

UniChromCD for Demultiplexing Time-resolved Charge Detection-Mass Spectrometry Data

10.26434/chemrxiv-2024-wxj86-v2

Posted

Aug 08, 2024

raz jelinek, sisira Mambram Kunnath, elad arad, ran zalk, itamar kass, albert Batushansky, hanna rapaport

Coiled double amyloid-like fibrils allosterically catalyze hydrolysis of beta-lactam antibiotics

10.26434/chemrxiv-2024-tzfrk

Posted

Aug 08, 2024

Yue Huang, Hui Yin Tan, Jiaqi Yuan, Ruipeng Mu, Junyan Yang, Kathryn Ball, Balakumar Vijayakrishnan, Luke Masterson, Krista Kinneer, Nadia Luheshi, Meina Liang, Anton Rosenbaum

Extensive Biotransformation Profiling of AZD8205, an Anti-B7-H4 Antibody-Drug Conjugate, Elucidates Pathways Underlying its Stability In Vivo

10.26434/chemrxiv-2024-04kgm-v2

Posted

Aug 08, 2024

Spela Mandl, Bruno Di Geronimo, Santiago Alonso-Gil, Gibu George, Ulrika Ferstl, Sereina Annik Herzog, Bojan Zagrovic, Christoph Nusshold, Pedro Alejandro Sánchez-Murcia

A new view of missense mutations in α-mannosidosis using molecular dynamics conformational ensembles

10.26434/chemrxiv-2024-n085z-v2

Posted

Aug 08, 2024

Jeffrey N. Levy, Ren-Rong Liu, Andrew McNally

A Broadly Applicable Strategy to Aminate Azines Enabled by Electronically Tuned Phosphine Reagents.

10.26434/chemrxiv-2024-f2vxg

Posted

Aug 08, 2024

Julia Martin, Olivia Dube, Rebecca Ramthun, Kiana Montazeri, Mary Qin Hassig, Daniel Harris, Ken Ngo, Varun Natu, Lyubov Titova, Joshua Uzarski, Michel Barsoum, Ronald Grimm

Chemical and Optoelectronic Control of Ti3C2Tx MXene Work Function Values via Covalently-Tethered Electron Withdrawing or Electron Donating Organic Monolayers

10.26434/chemrxiv-2024-w9z02

Posted

Aug 08, 2024

Wei Nong, Ruiming Zhu, Kedar Hippalgaonkar

CrySPR: A Python interface for implementation of crystal structure pre-relaxation and prediction using machine-learning interatomic potentials

10.26434/chemrxiv-2024-r4wnq

Posted

Aug 08, 2024

Sana Heydarian, Lawrence Ajayi, Asad Abbas, Kody Wolfe, Rida Benhaddou, Jason Trembly, Damilola Daramola

Electrified Nutrient Recovery at Municipal Wastewater Facilities: Sampling, Screening and Multivariate Analyses

10.26434/chemrxiv-2024-gwpw5

Posted

Aug 08, 2024

Kanaru Sasaki, Miari Kurihara, Hiroki Shigehisa

Ring-closing Disulfenylation of Alkenoic Thioester

10.26434/chemrxiv-2024-bpz5s

Posted

Aug 08, 2024

Juan D. Jiménez, Pablo G. Lustemberg, Maila Danielis, Estefanía Fernández-Villanueva, Sooyeon Hwang, Iradwikanari Waluyo, Adrian Hunt, Dominik Wierzbicki, Jie Zhang, Long Qi, Alessandro Trovarelli, José A. Rodriguez, Sara Colussi, M. Verónica Ganduglia-Pirovano, Sanjaya D. Senanayake

From Methane to Methanol: Pd-iC-CeO2 Catalysts Engineered for High Selectivity via Mechano-Chemical Synthesis

10.26434/chemrxiv-2024-05zs2

Posted

Aug 08, 2024

Thomas Nevolianis, Jan Gerald Rittig, Alexander Mitsos, Kai Leonhard

Multi-fidelity graph neural networks for predicting toluene/water partition coefficients

10.26434/chemrxiv-2024-3t818

Posted

Aug 08, 2024

Benjamin Rudin, Carolin A. M. Stein, Joachim Ballmann

[ECCE]-Coordinated (E = P, As) Ruthenium Complexes in Different Oxidation States: Ru(I) (E = P), Ru(II) (E = P, As) and Ru(III) (E = As)

10.26434/chemrxiv-2024-st9qn

Posted

Aug 08, 2024

Marcel Staar, Lina Ahlborn, Miquel Estévez-Gay, Katharina Pallasch, Sílvia Osuna, Anett Schallmey

A dynamic loop in halohydrin dehalogenase HheG regulates activity and enantioselectivity in epoxide ring opening

10.26434/chemrxiv-2024-xm0td

Posted

Aug 08, 2024

Yasmine Nahal, Janosch Menke, Julien Martinelli, Markus Heinonen, Mikhail Kabeshov, Jon Paul Janet, Eva Nittinger, Ola Engkvist, Samuel Kaski

Human-in-the-loop active learning for goal-oriented molecule generation

10.26434/chemrxiv-2024-623lx

Posted

Aug 08, 2024

Lane M. Terry, Madison M. Foreman, J. Mathias WEBER

Effects of Anion Size, Shape, and Solvation in Binding of Nitrate to Octamethyl Calix[4]Pyrrole

10.26434/chemrxiv-2024-k42rz

Posted

Aug 08, 2024

Ren-Rong Liu, Jeffrey N. Levy, Andrew McNally

A Broadly Applicable Strategy to Aminate Azines Enabled by Electronically Tuned Phosphine Reagents.

10.26434/chemrxiv-2024-qrh6d

Posted

Aug 08, 2024

Tianzhu Liu, Atharva H. Ladole, Eric N. Tseng, Michael Knapp, Oleksandr Dolotko, Christopher E. Shuck, BEATRIZ MENDOZA SANCHEZ

Engineering of [(2D MoS2/CNTs)1(Ti3C2Tx/CNTs)2]x3 Heterostructures via Layer-by-Layer Spray Deposition: towards tailored high-performing energy storage devices

10.26434/chemrxiv-2024-fpx1z

Posted

Aug 08, 2024

Yifan Qi, Luke Jesikiewicz, Grace Scofield, Peng Liu, Kay Brummond

Systematic Parameter Determination Aimed at a Catalyst-controlled Asymmetric Rh(I)-Catalyzed Pauson-Khand Reaction

10.26434/chemrxiv-2024-6fxvd

Posted

Aug 08, 2024

Devesh Kumar Pathak, Rajkumar Jana, Ruth Bello, Kelly White, Kelsey A Stoerzinger

Robust catalyst assessment for the electrocatalytic nitrate reduction reaction

10.26434/chemrxiv-2024-9h3mn

Posted

Aug 08, 2024

Tianyang Chen, Jiande Wang, Bowen Tan, Kimberly Jane Zhang, Harish Banda, Yugang Zhang, Dong-Ha Kim, Mircea Dincă

Facile Ion Diffusion and High Electrical Conductivity Enable High-Energy and High-Power Sodium-Ion Batteries from a Layered Metal-Free Cathode

10.26434/chemrxiv-2024-5220q

Posted

Aug 08, 2024

Matthew Rivera, Gianmarco Terrones, Tae Hoon Lee, Zachary Smith, Heather Kulik

Data-driven Screening and Discovery of Metal- organic Frameworks as C2 Adsorbents from Over 900 Experimental Isotherms

10.26434/chemrxiv-2024-lfm84

Posted

Aug 08, 2024

Cheng-Wei Lee, Mayu Maegawa, Hirofumi Akamatsu, Katsuro Hayashi, Saneyuki Ohno, Prashun Gorai

Local and Global Structural Effects of Doping on Ionic Conductivity in Na3SbS4 Solid Electrolyte

10.26434/chemrxiv-2024-v52q7

Posted

Aug 08, 2024

Moslem Moradi, Oleg Shklyaev, Wenzheng Shi, Anna Balazs

Fluid Mediated Communication Among Flexible Micro-posts in Chemically Reactive Solution

10.26434/chemrxiv-2024-2290r

Posted

Aug 08, 2024

Manivel Pitchai, Nanjundaswamy K.C., Sankar Ulaganathan, Mohammad Javeed, Pavan Srinivas, Sourav Roy, Sarah Traeger, James Mignone, Elizabeth Jurica, Kumar Pabbisetty, Muthalagu Vetrichelvan, Anuradha Gupta, Arvind Mathur, Michael Mandler

Gabriel Synthesis of Aminomethyl-Bicyclo[1.1.0]butanes

10.26434/chemrxiv-2024-8xc0d

Posted

Aug 08, 2024

Kamen Petrov, Andreas Bender

An Open-Source Implementation of the Scaffold Identification and Naming System (SCINS) and Example Applications

10.26434/chemrxiv-2024-84r9x

Posted

Aug 08, 2024

Yuya Hirai, Yosuke Kawazoe, Ken-ichi Yamashita

Stable Antiaromatic [16]Triphyrin(2.1.1) with Core-Modification: Synthesis via a 16π Electrocyclic Reaction

10.26434/chemrxiv-2024-3s116

Posted

Aug 08, 2024

Feng Li, James Flood, Matthew Wallis, Joseph Tadros, Yuto Nakashima, Daniel Fanna, Janice Aldrich-Wright, Leonard Lindoy, Shinya Hayami

Near-Ambient Temperature Spin Crossover Controlled via the Self-Assembly of Chiral and Racemic Polymorphs in Triazolylimine [Fe2L3](BF4)4 Helicates

10.26434/chemrxiv-2024-m9m2w

Posted

Aug 08, 2024

zahid siraj, omair Adil, Bakht Amin, Iftikhar Tahiri

Development and Validation of Assay Method for the Estimation of Moxifloxacin in Bulk and Pharmaceutical Formulations by RP-HPLC.

10.26434/chemrxiv-2024-d7rkj

Posted

Aug 08, 2024

Zachary Humphreys, Xenophon Evangelopoulos, Stavros Gerolymatos, Edward O. Pyzer-Knapp, Andrew I. Cooper

LiCOMPGNN - Lightweight Contextual Message Passing for Crystalline Materials Property Prediction

10.26434/chemrxiv-2024-dm50n

Posted

Aug 08, 2024

Madeleine Leger, Jiangfeng Guo, Mason Lawrence, Bryce MacMillan, Bruce Balcom, Barry Blight

T1 T2* Relaxation Time Correlation NMR Monitoring of the Mechanochemical Formation of Quinoxaline Derivatives

10.26434/chemrxiv-2024-wrn9s

Posted

Aug 09, 2024

Tejas Shah, Mihaela C. Stefan, Hedieh Torabifard

Dynamics of amphiphilic poly(ε-caprolactone) micelles with doxorubicin and transition temperature predictions using all-atom molecular dynamics simulation

10.26434/chemrxiv-2024-ldx87

Posted

Aug 09, 2024

José P. L. Roque, Cláudio M. Nunes, Fumito Saito, Bastian Bernhardt, Rui Fausto, Peter R. Schreiner

Competitive Heavy-Atom Tunneling Reactions Controlled Through Electronic Effects

10.26434/chemrxiv-2024-d0l0z

Posted

Aug 09, 2024

Jia-Hui Chen, Shuo Tong, Mei-Xiang Wang

Zigzag-type N-Heterocyclic Aromatic Belts

10.26434/chemrxiv-2024-rk92s

Posted

Aug 09, 2024

Oliver Hale, Todd Mize, Helen Cooper

Infrared photoactivation enables nano-DESI MS of protein complexes from tissue on a linear ion trap mass spectrometer.

10.26434/chemrxiv-2024-tq2s4

Posted

Aug 09, 2024

Maximilian Hohmann, Denis Iliasov, Martin Larralde, Widya Johannes, Klaus-Peter Janßen, Georg Zeller, Thorsten Mascher, Tobias Gulder

Heterologous Expression of a Cryptic BGC from Bilophila sp. Provides Access to a Novel Family of Antibacterial Thiazoles

10.26434/chemrxiv-2024-qlv3n

Posted

Aug 09, 2024

Omid Shayestehpour, Stefan Zahn

Structure and transport properties of LiTFSI-based deep eutectic electrolytes from machine learning interatomic potential simulations

10.26434/chemrxiv-2024-3nmrr

Posted

Aug 09, 2024

Andreas Buchgraitz Jensen, Jonas Elm

Massive Assessment of the Geometries of Atmospheric Molecular Clusters

10.26434/chemrxiv-2024-bvww6

Posted

Aug 09, 2024

Unifying Geochemical Scenario for the Origin of a High Cellular Potassium to Sodium Ratio in Living Cells

Olga Taran

10.26434/chemrxiv-2024-36wg8

Posted

Aug 09, 2024

Joseph Frimpong, Sandip Aryal, Tejas Karun, Zhen-Fei Liu

Understanding ligand exchange and surface passivation in CdS quantum dots from first principles

10.26434/chemrxiv-2024-bzt5g

Posted

Aug 09, 2024

Yuelang Chen, Sheng-Lun Liao, Huaxin Gong, Zewen Zhang, Zhuojun Huang, Sang Cheol Kim, Elizabeth Zhang, Hao Lyu, Weilai Yu, Yangju Lin, Philaphon Sayavong, Yi Cui, Jian Qin, Zhenan Bao

Hyperconjugation-Controlled Molecular Conformation Weakens Lithium-Ion Solvation and Stabilizes Lithium Metal Anode

10.26434/chemrxiv-2024-96jh5

Posted

Aug 09, 2024

Madelynn Watson, Aline Veronese da Silva, Pedro Gerber Machado, Celma de Oliveira Ribeiro, Claudio Augusto Oller do Nascimento, Alexander Dowling

The Case for Bio-jet Fuel from Bioethanol in Brazil: An Optimization-based Analysis Using Historical Market Data

10.26434/chemrxiv-2024-j5l9x

Posted

Aug 09, 2024

Allison Keys, David Kastner, Laura Kiessling, Heather Kulik

The Energetic Landscape of CH–pi Interactions in Protein–Carbohydrate Binding

10.26434/chemrxiv-2024-k3bw2

Posted

Aug 09, 2024

Daniel Stopper, Lais Pessanha de Carvalho, Mariana Laureano de Souza, Cindy-Esther Kponomaizoun, Elizabeth Winzeler, Jana Held, Finn Kristian Hansen

Development of Peptoid-Based Heteroaryl-Decorated Histone Deacetylase (HDAC) Inhibitors with Dual-Stage Antiplasmodial Activity

10.26434/chemrxiv-2024-7w3v0-v2

Posted

Aug 09, 2024

Huan Meng, Jun-Song Jia, Peng-Fei Yang, Yu-Long Li, Wei Shu

Ni-Catalyzed Regioselective and Site-divergent Reductive Arylalkylations of Allylic Amines

10.26434/chemrxiv-2024-34rk8

Posted

Aug 09, 2024

Janis Mikelis Zakis, Rebeka Anna Lipina, Sharon Bell, Simon R. Williams, Maurus Mathis, Magnus J. Johansson, Joanna Wencel-Delord, Tomas Smejkal

High-throughput enabled iridium-catalyzed C-H borylation platform for late-stage functionalization

10.26434/chemrxiv-2024-cs5vg

Posted

Aug 09, 2024

Martin Nováček, Jan Řezáč

PM6-ML: The Synergy of Semiempirical Quantum Chemistry and Machine Learning Transformed into a Practical Computational Method

10.26434/chemrxiv-2024-3nwwv-v2

Posted

Aug 09, 2024

Mihaela Ficu, Dan Niculescu-Duvaz, Mohammed Aljarah, Christopher S. Kershaw, Caroline J. Springer

Hijacking the MDM2 E3 Ligase with novel BRD4-Targeting PROTACs in Pancreatic Cancer Cells

10.26434/chemrxiv-2024-m9px9

Posted

Aug 09, 2024

Bo-Xun Wang, Jiqing Zhuang, Victor Zavala

A Pathway Analysis Framework for Evaluating the Economic and Environmental Viability of Biomass-Based Plastic Production

10.26434/chemrxiv-2024-m37vq

Posted

Aug 09, 2024

Junyi Zhou, Man Luo, Linjiang Chen, Qing Zhu, Shan Jiang, Fei Zhang, Weiwei Shang, Jun Jiang

A multi-robot-multi-task scheduling system for autonomous chemistry laboratories

10.26434/chemrxiv-2024-0g4sz

Posted

Aug 09, 2024

Yichong Lao, Michael O’Connor, Xuhui Huang

Replica Exchange with Solute Tempering for Protein Conformational Sampling

10.26434/chemrxiv-2024-0gssb

Posted

Aug 09, 2024

Johny Roberto Rodríguez-Pérez, Hoover Albeiro Valencia-Sanchez, Oscar Marino Mosquera-Martinez, Alejandro Gómez-García, Jose Luis Medina-Franco, Hector Fabio Cortes-Hernandez

NPDBEjeCol: a natural products database from Colombia

10.26434/chemrxiv-2024-vp95j

Posted

Aug 09, 2024

Revolutionizing Diagnostic Frontiers: The Emergence of Graphene-Based Nanobiosensors

Fathima Shadin P

10.26434/chemrxiv-2024-36t1s

Posted

Aug 09, 2024

Arzoo Arzoo, G Naresh Patwari

Role of Hartree-Fock Exchange in Spontaneous Proton Transfer Reactions

10.26434/chemrxiv-2024-jx2h1

Posted

Aug 09, 2024

Jan-Robert Vogt, Jan Wilhelm, Huayna Terraschke, Norbert Stock, Anna-Sophia Hehn

Perturbative spin-orbit couplings for the simulation of extended framework materials

10.26434/chemrxiv-2024-tqgnv

Posted

Aug 09, 2024

Rosaria Ciriminna, Rafael Luque, Cristina Della Pina, Mario Pagliaro

Communicating Chemistry Innovation to the Public

10.26434/chemrxiv-2024-rllrl

Posted

Aug 12, 2024

Matthew Gardner, Celeste Bowden, Shoaib Manzoor, Gyles Cozier, Rachael Andrews, Sam Craft, Martine Skumlien, Peter Sunderland, Tom Tooth, Peter Collins, Alexander Power, Tom Haines, Tom Freeman, Jennifer Scott, Oliver Sutcliffe, Richard Bowman, Stephen Husbands, Christopher Pudney

Automated detection of controlled substances from sealed e-cigarettes.

10.26434/chemrxiv-2024-ns335

Posted

Aug 12, 2024

Long Luo, Rajendra Maity, Otto Dungan, Frederic Perras, Jingwei Li, Daohua Liu, Sumei Ren, Dan Lehnherr, Zheng Huang, Eric Phillips, Moses Adeyemo, Joseph Frimpong, Timothy Quainoo, Zhen-Fei Liu

Hydrogen Isotope Labeling of Pharmaceuticals via Dual Hydrogen Isotope Exchange Pathways

10.26434/chemrxiv-2024-m65b5

Posted

Aug 12, 2024

Olivia Churchill, Antonia Dase, Laurence Taylor, Stephen Argent, Nathan Coles, Gavin Walker, Deborah Kays

Synthesis of the bulky phosphanide (iPr3Si)2P− and its stabilisation of low-coordinate group 12 complexes.

10.26434/chemrxiv-2024-f4lkp-v3

Posted

Aug 12, 2024

Kavita Iyer, Rumiana Tenchov, Janet Sasso, Krittika Ralhan, Jyotsna Jotshi, Dmitrii Polshakov, Ankush Maind, Qiongqiong Angela Zhou

Rare diseases, spotlighting amyotrophic lateral sclerosis, Huntington’s disease, and myasthenia gravis: Insights from landscape analysis of current research

10.26434/chemrxiv-2024-rkqvt-v2

Posted

Aug 12, 2024

Dong Zhou, Imanuel Bier, Biswajit Santra, Leif Jacobson, Chuanjie Wu, Adiran Suarez, Barbara Almaguer, Peter Skrdla, Paul Devine, Haoyu Yu, Robert Abel, Richard Friesner, Lingle Wang

A Robust Crystal Structure Prediction Method to Support Small Molecule Drug Development with Large Scale Validation and Prospective Studies

10.26434/chemrxiv-2024-f17zp-v2

Posted

Aug 12, 2024

Rebecca Cummer, Félix Grosjean, Raphaël Bolteau, Seyed Ehsan Vasegh, Simon Veyron, Liam Keogh, Jean-François Trempe, Bastien Castagner

Structure-activity relationship of inositol thiophosphate analogs as allosteric activators of Clostridioides difficile toxin B

10.26434/chemrxiv-2024-2cf6g-v3

Posted

Aug 12, 2024

Erin C. Day, Supraja S. Chittari, Keila C. Cunha, Jianhan Zhao, James N. Dodds, Delaney C. Davis, Erin S. Baker, Rebecca B. Berlow, Joan-Emma Shea, Rishikesh U. Kulkarni, Abigail S. Knight

A High-Throughput Workflow to Analyze Sequence-Conformation Relationships and Explore Hydrophobic Patterning in Disordered Peptoids

10.26434/chemrxiv-2023-b84wl-v2

Posted

Aug 12, 2024

Alexander S. Shved, Blake E. Ocampo, Elena S. Burlova, Casey L. Olen, N. Ian Rinehart, Scott E. Denmark

molli: A General-Purpose Python Toolkit for Combinatorial Small Molecule Library Generation, Manipulation, and Feature Extraction.

10.26434/chemrxiv-2024-1cl1f-v2

Posted

Aug 12, 2024

Surender Kumar, Torben Steenbock, Gabriel Bester

Origin of the High-Frequency Shoulder in the Raman Spectra of CdSe Quantum Dots

10.26434/chemrxiv-2024-6zhx4-v2

Posted

Aug 12, 2024

Matteo Bedogni, Francesco Di Maiolo

Singlet-Triplet Inversion in Triangular Boron Carbon Nitrides

10.26434/chemrxiv-2024-glhqn-v2

Posted

Aug 12, 2024

Riho Somaki, Taichi Inagaki, Miho Hatanaka

Exploration of the Global Minimum and Conical Intersection with Bayesian Optimization

10.26434/chemrxiv-2024-qx8tz-v2

Posted

Aug 12, 2024

Raktim Baruah, Munira Dilshad, Marco Diegel, Jan Dellith, Jonathan Plentz, Andreas Undisz, Adriana Szeghalmi, Maria Wächtler

Deposition of CdSe nanocrystals in highly porous SiO2 matrices – in-situ growth vs. infiltration methods

10.26434/chemrxiv-2024-5xf9v-v2

Posted

Aug 12, 2024

Hayato Maeda, Stephen Wu, Rika Marui, Erina Yoshida, Kan Hatakeyama-Sato, Yuta Nabae, Shiori Nakagawa, Meguya Ryu, Ryohei Ishige, Yoh Noguchi, Yoshihiro Hayashi, Masashi Ishii, Isao Kuwajima, Felix Jiang, Xuan Thang Vu, Sven Ingebrandt, Masatoshi Tokita, Junko Morikawa, Ryo Yoshida, Teruaki Hayakawa

Discovery of liquid crystalline polymers with high thermal conductivity using machine learning

10.26434/chemrxiv-2024-tj786

Posted

Aug 12, 2024

Soutam Panja, Yidong Miao, Johannes Döhn, Jaehoon Choi, Simon Fleischmann, Shivaraju Guddehalli Chandrappa, Thomas Diemant, Axel Groß, Guruprakash Karkera, Maximilian Fichtner

Synthesis, Structural Analysis, and Degradation Behaviour of Potassium Tin Chloride as Chloride-Ion Batteries Conversion Electrode Material

10.26434/chemrxiv-2024-wqvw0

Posted

Aug 12, 2024

Miyu Sera, Sakiat Hossain, Sara Yoshikawa, Kana Takemae, Ayaka Ikeda, Tomoya Tanaka, Taiga Tanaka, Yoshiki Niihori, Tokuhisa Kawawaki, Yuichi Negishi

Atomically Precise Au24Pt(thiolate)12(ditholate)3 Nanoclusters with Excellent Electrocatalytic Hydrogen Evolution Reactivity

10.26434/chemrxiv-2024-sxjwr

Posted

Aug 12, 2024

Lukas Hasecke, Ricardo A. Mata

Local electronic correlation in multicomponent Møller-Plesset perturbation theory

10.26434/chemrxiv-2024-k8qw2

Posted

Aug 12, 2024

Amelia Carolina Sparavigna

Hydroxyl-stretching region in the Raman broad scans on minerals of the vivianite group

10.26434/chemrxiv-2024-rd17k

Posted

Aug 12, 2024

Ariadna Llop-Peiró, Gerard Pujadas, Aleix Gimeno, Santiago Garcia-Vallvé

PDB-CAT: A User-Friendly Tool to Classify and Analyze PDB Protein-Ligand Complexes

10.26434/chemrxiv-2024-54073

Posted

Aug 12, 2024

Ashley Cronk, Xiaowei Wang, Jin An Sam Oh, So-Yeon Ham, Shuang Bai, Phillip Ridley, Mehdi Chouchane, Chen-Jui Huang, Diyi Cheng, Grayson Deysher, Hedi Yang, Baharak Sayahpour, Marta Vicencio, Choonghyeon Lee, Dongchan Lee, Min-Sang Song, Jihyun Jang, Jeong Beom Lee, Y. Shirley Meng

A highly utilized and practical lithium-sulfur cathode enabled in all-solid-state batteries

10.26434/chemrxiv-2024-hj829

Posted

Aug 12, 2024

Johannes Henrichsmeyer, Michael Thelen, Reinhold F. Fink

What is the exchange-repulsion energy? Insight by partitioning into physically meaningful contributions

10.26434/chemrxiv-2024-b8hqh

Posted

Aug 12, 2024

KyuJung Jun, Grace Wei, Gerbrand Ceder

Thermodynamic stability and diffusion mechanism of LiMXCl4 superionic conductors

10.26434/chemrxiv-2024-nm8ks

Posted

Aug 12, 2024

Cory Sims, Ethan Chandler, Herenia Espitia Armenta, Andrew Deller, Joseph Furgal

Divinylazobenzene-Q-Cage Silyloxy-Silsesquioxane-based Reversible Photoactuatable Network Polymer Sponges

10.26434/chemrxiv-2024-b2fhp

Posted

Aug 12, 2024

Brandon Walker, Nathan Miller, Brett Yang, Dhatri V. L. Penna, Sridhar Vuyyuru, Jeyaraman Soundararajan, Ilia Vorontcov, Andrew Girvin, Amin Mannaa, Maya Choudhury, Hailey Fox, Mihir Bafna, Eduardo Luiggi Lopez, Hugo Hernandez, Jennifer King, Thierry Masquelin, Samuel G. Michael, Alexander G. Godfrey, Gergely Zahoránszky-Kőhalmi

Path Toward High-Throughput Synthesis Planning via Performance Benchmarking

10.26434/chemrxiv-2024-pmjn8

Posted

Aug 12, 2024

Kristen Abels, Amilton Barbosa Botelho Junior, Xi Chen, William Tarpeh

Ligand content and driving force effects on ion-ion permselectivity in ligand-functionalized membranes

10.26434/chemrxiv-2024-z6t01

Posted

Aug 12, 2024

Anna Lagunas, Christine Belloir, Maxence Lalis, Loïc Briand, Jérémie Topin, Pau Gorostiza, Josep Samitier

Ligand discrimination in hOR1A1 based on the capacitive response

10.26434/chemrxiv-2024-kxx8d

Posted

Aug 12, 2024

Piotr Pander, Yana Dikova, Emma Puttock, J.A.Gareth Williams

Dinuclear platinum(II) complexes emitting through TADF: new ligand design to minimise aggregation and the S1–T1 energy gap

10.26434/chemrxiv-2024-np2hl

Posted

Aug 12, 2024

Seiha Yamaoka, Koki Susami, Shuichi Ikeda, Masaki Horie, Hideto Minami, Nozomu Suzuki, Kentaro Okano, Atsunori Mori

Synthesis of head-to-tail-type poly(1,3-phenylene) with high degrees of polymerization catalyzed by Nickel(II)-(N-heterocyclic Carbene) complex

10.26434/chemrxiv-2024-xkb96

Posted

Aug 12, 2024

Matteo Savastano, Hussien H. Osman, Ángel Vegas, Francisco Javier Manjón Herrera

Rethinking Polyiodides: The Role of Electron-Deficient Multicenter Bonds

10.26434/chemrxiv-2024-5w7wp

Posted

Aug 12, 2024

Pierre Tremouilhac, Matthias Döring, Johannes Haubold, sylvia Vanderheiden, Shashank Harivyasi, Carolin Henken, Nicole Jung, Stefan Bräse

Collecting Data from Devices Lacking Programmable Interfaces: Digitalizing Data from Laboratory Balances

10.26434/chemrxiv-2024-cwdk2

Posted

Aug 12, 2024

Benedikt Wiedemann, Keiran Mc Carogher, Simon Kuhn, Dirk Ziegenbalg

The Interplay of Irradiated- and Shaded Zones in Photoreac-tor Scale-Up

10.26434/chemrxiv-2024-tw1n0

Posted

Aug 12, 2024

Raheel Hammad, Sownyak Mondal

Advancements in Thermochemical Predictions: A Multi-Output Thermodynamics-Informed Neural Network Approach

10.26434/chemrxiv-2024-6b3cq

Posted

Aug 12, 2024

Sownyak Mondal, Raheel Hammad

Machine learning guided discovery of Non-Linear Optical materials

10.26434/chemrxiv-2024-k4rsz

Posted

Aug 12, 2024

Jordan Zackasee, Valmuri Srivardhan, Blaise Truesdell, Elizabeth Vrana, Christo Sevov

Electrocatalytic Grafting of Polyvinyl Chloride Plastics

10.26434/chemrxiv-2024-c7bp9

Posted

Aug 12, 2024

State-of-the-art local correlation methods enable affordable gold standard quantum chemistry for up to hundreds of atoms

Peter Nagy

10.26434/chemrxiv-2024-xtczv

Posted

Aug 12, 2024

Howie Nguyen, Euan Bassey, Emily Foley, Daniil Kitchaev, Raynald Giovine, Raphaële Clément

Operando electron spin probes for the study of battery processes

10.26434/chemrxiv-2024-xpt6r

Posted

Aug 12, 2024

Takuma Sugimura, Ren Yamada, Wataru Kanna, Tsuyoshi Mita, Satoshi Maeda, Bartłomiej Szarłan, Hiroki Shigehisa

Annulation Producing Diverse Heterocycles Promoted by Cobalt Hydride

10.26434/chemrxiv-2024-1csmc-v2

Posted

Aug 12, 2024

Grace Mapstone, Tim M. Kamsma, Zhen Xu, Penelope K. Jones, Alpha A. Lee, Israel Temprano, James Lee, Michael De Volder, Alexander C. Forse

New Insights into the Mechanism of Electrochemical CO2 Capture by Supercapacitive Swing Adsorption

10.26434/chemrxiv-2024-p0wr3

Posted

Aug 12, 2024

Hanrong Wen, Haonan Lu, Zhuoheng Zhou, Yinjia Huang, Juxing Zeng, Kaiyue Sun, Yuchen Wang, Lianzhong Luo, Chen Xu, Jianzhong Xu, Xin Zhang, Xiaofei Wang, Sebastiaan Eeltink, Bo Zhang

Bottom-up Precision Engineering of Porous Medium for High-Performance Chromatography Based on Stereolithography 3D Printing

10.26434/chemrxiv-2024-q9fd9-v2

Posted

Aug 13, 2024

Kai Liu, Omer Markovitch, Chris van Ewijk, Yari Katar Knelissen, Armin Kiani, Marcel Eleveld, Wouter H. Roos, Sijbren Otto

Selection for Photocatalytic Function through Darwinian Evolution of Synthetic Self-Replicators

10.26434/chemrxiv-2024-x4fdr-v2

Posted

Aug 13, 2024

Ruben Feringa, Jacopo Martinelli, Wesley Browne

Surface Degradation of Spiropyran based films

10.26434/chemrxiv-2024-fhnns

Posted

Aug 13, 2024

Maia I Kelly, Christopher Ashwood

GlyCombo enables rapid, complete glycan composition identification across diverse glycomic sample types

10.26434/chemrxiv-2024-3j008-v2

Posted

Aug 13, 2024

Integrating of Nickel Hexacyanoferrate with Hollow Mesoporous Carbon Spheres (HMCSs) for Highly Efficient Capacitive Deionization

Shu Zhang, Feihu Li

10.26434/chemrxiv-2024-3kk6v

Posted

Aug 13, 2024

Jie-Yao Lyu, Qiren Zhu, Geng Xu, Fangmian Dong, Xin Wang, Song He, Xinyi Zhou, Yichen Zong, Markus Kraft, Yang Li, Wenming Yang

Sensitivity analysis of kinetic, thermodynamic, and transport parameters in HMX (1,3,5,7- tetranitro-1,3,5,7-tetrazocane) combustion modeling

10.26434/chemrxiv-2024-shm27

Posted

Aug 13, 2024

Shreyas Supekar, Dillon W. P. Tay, Wan Lin Yeo, Kwok Wai Eric Tam, Ying Sin Koo, Jie Yang See, Jhoann M.T. Miyajima, Sebastian Maurer-Stroh, Ee Lui Ang, Yee Hwee Lim, Hao Fan

A Machine Learning-Guided Approach to Navigate the Substrate Activity Scope of Galactose Oxidase: Application in the Conversion of Pharmaceutically Relevant Bulky Secondary Alcohols

10.26434/chemrxiv-2024-j2tk2

Posted

Aug 13, 2024

Yiheng Lu, Melina Knezevic, Alessandro Prescimone, Bernd Goldfuss, Konrad Tiefenbacher

Site-Selective C(sp3)–H Oxidation of Aliphatic Substrates Devoid of Functional Groups

10.26434/chemrxiv-2024-5gv6d

Posted

Aug 13, 2024

Maria Nikitina, Pavel Khramtsov, Stepan Devyatov, Rishat Valeev, Marina Eremina, Andrey Chukavin, Mikhail Rayev

The development of a method to produce diagnostic reagents using LaNiO3 nanospheres and their application in nanozyme-linked immunosorbent assay

10.26434/chemrxiv-2024-f67sq

Posted

Aug 13, 2024

Aisha Awwal, Zakari Ladan, Bako Myek

STUDIES ON ACTIVATED CLAY ENCAPSULATED WITH NANOPARTICLES FOR THE DECOLARISATION OF VEGETABLE OIL

10.26434/chemrxiv-2024-k9r7j

Posted

Aug 13, 2024

Anne M. Fabricant, Román Picazo-Frutos, Florin Teleanu, Gregory J. Rees, Robert A. House, Peter G. Bruce, John Blanchard, James Eills, Kirill Sheberstov, Dmitry Budker, Danila A. Barskiy, Alexej Jerschow

Ultralow-field nuclear magnetic resonance for direct nondestructive observation of electrolyte composition in batteries

10.26434/chemrxiv-2024-32xj9

Posted

Aug 13, 2024

Madelyn Smith, Richa Khatiwada, Pengfei Li

Exploring Ion Polarizabilities and Their Correlation with Van der Waals Radii: A Theoretical Investigation

10.26434/chemrxiv-2024-4jnjm-v3

Posted

Aug 13, 2024

Siyuan Yang, Heng Ji, Jinjin Zhang, Linjiang Chen, Ming Liu

Building a computational ready database for macrocycles and organic cages

10.26434/chemrxiv-2024-pvn9p-v3

Posted

Aug 13, 2024

Brittney Racioppo, Dany Pechalrieu, Daniel Abegg, Brendan Dwyer, Neal Ramseier, Ying Hu, Alexander Adibekian

Chemoproteomics-Enabled De Novo Discovery of Metallothionein Degraders Facilitates Probing Its Role in Cancer

10.26434/chemrxiv-2024-4nm88-v2

Posted

Aug 13, 2024

Carlos Martí-Gastaldo, Eloy P. Gómez-Oliveira, Javier Castells-Gil, Clara Chinchilla-Garzón, Andrés Uscategui-Linares, Josep Albero, Neyvis Almora-Barrios, Sergio Tatay, Natalia M. Padial

Integrating Compositional and Structural Diversity in Heterometallic Titanium Frameworks by Metal Exchange Methods

10.26434/chemrxiv-2024-s7vqn

Posted

Aug 13, 2024

Takuya Yamada, Kazuyuki Iwase, Naoto Todoroki, Itaru Honma

High Specific Activity during Electrochemical CO2 Reduction through Homogeneous Deposition of Gold Nanoparticles on Gas Diffusion Electrodes

10.26434/chemrxiv-2024-ns1l4

Posted

Aug 13, 2024

Charlie Cook, Irfan Alibay, Nithishwer Anand Mouroug, Ewa Chudyk, Ron Knegtel, Philip Biggin

Challenges of Absolute Binding Free Energies for Membrane Exposed Binding Pockets

10.26434/chemrxiv-2024-9hwjs

Posted

Aug 13, 2024

Davide Grilli, Volodymyr Smetana, Vitalii Shtender, Sheikh Jamil Ahmed, Marcella Pani, Pietro Manfrinetti, Anja-Verena Mudring

Homologous Lanthanide Nickel Silicides Based on Oligomeric Triangular Blocks: Crystal Structures and Physical Properties

10.26434/chemrxiv-2024-vcqgp

Posted

Aug 13, 2024

Kate Liu, Yongling Ai, Hui Yin Tan, Jiaqi Yuan, John K. Meissen, Yue Huang, Anton I. Rosenbaum

High-Throughput Automated Data Analysis workflow for ADC Biotransformation Characterization

10.26434/chemrxiv-2024-lwpz2

Posted

Aug 13, 2024

Onkar S. Bankar, Chhabi Pal, Debasish Laha, Abhijeet S. Sabale, Dr. Ramakrishna G. Bhat

Reactivity of Acceptor-Acceptor Diazo-Pyrazolones with Allyl Thioethers under Visible Light: Access to Homoallyl and Bis-Homoallyl Sulfides, Spiropyrazolones-Pesticide Analogues and Photo-Flow Synthesis

10.26434/chemrxiv-2024-5s3zt

Posted

Aug 13, 2024

Ritwija Bhattacharya, Lata Ramrakhiani, Aniruddha Mukhopadhyay, Pritha Bhattacharjee

Application of tea leaves in the circular economy: A sustainable approach to remove synthetic dye from wastewater by alkali-activated spent tea leaves

10.26434/chemrxiv-2024-xv5mf

Posted

Aug 13, 2024

How to Determine Glass Transition Temperature of Polymer Electrolytes from Molecular Dynamics Simulations

HARISH GUDLA, Chao Zhang

10.26434/chemrxiv-2024-d688z

Posted

Aug 13, 2024

LMM Chemical Research with Document Retrieval

Kevin Kawchak

10.26434/chemrxiv-2024-p91gm

Posted

Aug 13, 2024

Janek Rieger, Atreyie Ghosh, Joseph Spellberg, Calvin Raab, Aishani Mohan, Prakriti Joshi, Sarah King

Imaging and Simulation of Surface Plasmon Polaritons on Layered 2D MXenes

10.26434/chemrxiv-2024-sl7t4

Posted

Aug 13, 2024

Wolfgang Damm, Steven Dajnowicz, Delaram Ghoreishi, Yalun Yu, Karthik Ganeshan, Owen Madin, Benjamin Rudshteyn, Rui Hu, Meng Wu, Yi Shang, Steven Albanese, Yefen Zou, Min Ye, Zachary Johnson, Michael Trzoss, Salma Rafi, Kanishk Kapilashrami, Noureldin Saleh, Phani Ghanakota, Yan Zhang, Jared Sampson, Wei Chen, Lingle Wang, Markus Dahlgren, Ellery Russell, Abba Leffler, Robert Abel, Richard Friesner, Edward Harder

OPLS5: Addition of Polarizability and Improved Treatment of Metals

10.26434/chemrxiv-2024-2svr7

Posted

Aug 13, 2024

Chao Wang, Elvira Sayfutyarova

Diverging Reaction Pathways and Key Intermediates in Ethylene Forming Enzyme

10.26434/chemrxiv-2024-pz39d

Posted

Aug 13, 2024

Li Xiao-Yu, Yu-Chen Cai, Zhao-Dong Meng, Ze-Tong Jia, Jin-Yu Ye, Na Tian, Zhi-You Zhou, Jun Huang, Shi-Gang Sun, Tao Wang

Probing the Breathing of Reactive Electrical Double Layer

10.26434/chemrxiv-2024-hrnb5

Posted

Aug 13, 2024

Thomas Czyszczon-Burton, Enrique Montes, Jazmine Prana, Sawyer Lazar, Nils Rotthowe, Sully Chen, Hector Vazquez, Michael Inkpen

Electronically transparent Ag-C(sp3) contacts result in low conductance junctions

10.26434/chemrxiv-2024-sz8x8

Posted

Aug 13, 2024

Xian-Ming Liu, Fu Li, Tongkun Wang, Ling Dai, Yin Yang, Neng-Quan Jiang, Li-Yuan Xue, Jing-Yuan Liu, Xiao-Song Xue, Li-Jun Xiao, Qi-Lin Zhou

Catalytic asymmetric oxidative coupling between C(sp3)–H bonds and carboxylic acids

10.26434/chemrxiv-2024-hqqb0

Posted

Aug 13, 2024

Haoyang Liu, Yifei Qin, Zhangming Niu, Mingyuan Xu, Jiaqiang Wu, Xianglu Xiao, Jinping Lei, Ting Ran, Hongming Chen

How good are current pocket based 3D generative models? : The benchmark set and evaluation of protein pocket based 3D molecular generative models

10.26434/chemrxiv-2024-2qgpb-v3

Posted

Aug 14, 2024

Askican Hacioglu, Vikram Baddam, Andrew Kerr, Josef Kehrein, Alex Bunker, Robert Luxenhofer

Thionation of poly(2-ethyl-2-oxazoline) and its effect on solubility and cloud point

10.26434/chemrxiv-2024-f14jv-v2

Posted

Aug 14, 2024

Sadaf Javed, Evan Spruijt

Spontaneous wrapping of coacervates by lipid bilayers upon heat shock creates resilient and intact membranized coacervates

10.26434/chemrxiv-2024-f4gls

Posted

Aug 14, 2024

Hui Yun Chang, Kristin Donnachie, Timothy J.D. McCabe, Kristin Ceniccola-Campos, Felicity Carlysle-Davies, Marc Reid

Presumptive Tests for Xylazine – A Computer Vision Approach

10.26434/chemrxiv-2024-487ch

Posted

Aug 14, 2024

Assel Baibek, Zuzanna Konieczna, Muhammed Üçüncü, Zainab S. Alghamdi, Richa Sharma, Mathew Horrocks, Mark Bradley

A long fluorescence lifetime probe for labeling of Gram-negative bacteria

10.26434/chemrxiv-2024-f0rjq

Posted

Aug 14, 2024

Fengming Cao, Søren Strandskov Sørensen, Anders K. R. Christensen, Samraj Mollick, Xuan Ge, Daming Sun, Anders B. Nielsen, Niels Christian Nielsen, Peter K. Kristensen, Lars R. Jensen, Francesco Dallari, Jacopo Baglioni, Giulio Monaco, Martin A. Karlsen, Volodymyr Baran, Morten M. Smedskjaer

Continuous structure modification of metal- organic framework glasses via halide salts

10.26434/chemrxiv-2024-bgf8b

Posted

Aug 14, 2024

Gabriel Campesan, Arthur Guerra, Guilherme Koga, Claudemiro Bolfarini

EFFECT OF AIR CARBON ARC GOUGING AND SUBMERGED ARC WELDING ON THE ELECTROCHEMICAL PROPERTIES OF AISI 316L AND 321 STAINLESS STEELS

10.26434/chemrxiv-2024-k8qr8

Posted

Aug 14, 2024

Erick Helmeczi, Zachary Kroezen, Meera Shanmuganathan, Ana Ruxandra Stanciu, Vanessa Martinez, Natasia Kurysko, Paula Normando, Inês Rugani Ribeiro de Castro, Raquel Machado Schincaglia, Gilberto Kac, Philip Britz-Mckibbin

A Software Tool for Rapid and Automated Pre-Processing of Large-Scale Serum Metabolomic Data by Multisegment Injection-Capillary Electrophoresis-Mass Spectrometry

10.26434/chemrxiv-2024-34m9h

Posted

Aug 14, 2024

Oleksandr Liashuk, Anastasiya Fedinchyk, Kostiantyn Melnykov, Maksym Herasymchuk, Diana Alieksieieva, Dmytro Lesyk, Yulia Bas, Tatiana Keda, Andriy Yatsymyrskiy, Yuliia Holota, Petro Borysko, Volodymyr Yarmolchuk, Oleksandr Grygorenko

3,3-Difluorooxetane – a Versatile Functional Group for Bioisosteric Replacements in Drug Discovery

10.26434/chemrxiv-2024-c9p3f

Posted

Aug 14, 2024

J Haripriya, A Anjana, J Harikrishnan, Pattath D. Pancharatna

On the Nature of the Out-Of-Plane Distortions in Subporphyrins

10.26434/chemrxiv-2024-tk46x

Posted

Aug 14, 2024

Venkata SubbaRao Redrouthu, Marwa Mannai, Lina Taha, Waqqas Zia, Sajith V Sadasivan, Ribal Jabbour, Asif Equbal

Overcoming Nuclear Spin Diffusion Barrier in DNP via Electron-Electron Flip-Flop

10.26434/chemrxiv-2024-kt7xx-v2

Posted

Aug 14, 2024

Iris Smokers, Evan Spruijt

Quantification of biomolecular condensate volume reveals network swelling and dissolution regimes during phase transition

10.26434/chemrxiv-2024-8k73q

Posted

Aug 14, 2024

Nicholaus Prasetya, I Gede Wenten, Bradley Ladewig

Recent Advances in Microporous Materials Membrane for Hydrogen Separation against Light Gases

10.26434/chemrxiv-2024-pj4b8

Posted

Aug 14, 2024

Bharath Raghavan, Marco De Vivo, Paolo Carloni

Metal Coordination and Enzymatic Reaction of the Glioma-Target R132H Isocitrate Dehydrogenase 1: Insights by Molecular Simulations

10.26434/chemrxiv-2024-jxd73

Posted

Aug 14, 2024

S. Wilkins Taylor, Chuanlei Wang, Jeffrey N. Anker

Capture Assisted by Buoyancy: Monte Carlo Simulation of Protein Separation

10.26434/chemrxiv-2024-501wj

Posted

Aug 14, 2024

Kevin Galvin, James Zhou, Armando Rodrigues

Single Stage Production of Ultra-High Grade Iron Ore using a Novel Fluidisation Arrangement in a Reflux Classifier

10.26434/chemrxiv-2024-8rjdc

Posted

Aug 14, 2024

Bianca Schell, Nico Bruns

Lab Sustainability Programs LEAF and My Green Lab: impact, user experience & suitability

10.26434/chemrxiv-2024-94vtk

Posted

Aug 16, 2024

Yaseen Hussain, Prasanna R, Claire Empel, Deepak Sharma, Lennard Kloene, W. Felix Zhu, Astrid Kaiser, Lilia Weizel, Ewgenij Proschak, Rene Koenigs, Pankaj Chauhan

A photochemical strategy towards Michael addition reactions of cyclopropenes

10.26434/chemrxiv-2024-cl8g8

Posted

Aug 16, 2024

Fangning Ren, Xu Chen, Fang Liu

Size-transferable prediction of excited state properties for molecular assemblies with machine-learned exciton model

10.26434/chemrxiv-2024-x5ljd

Posted

Aug 16, 2024

Edward Miller, Charlotte E. Farquhar, Jacob Rodriguez, Andrei Loas, Bradley L. Pentelute

Functionalization of Pt(IV)–Ammines Enables Site-Directed Covalent Modification of mRNA

10.26434/chemrxiv-2024-hvfgp

Posted

Aug 16, 2024

Kohulan Rajan, Achim Zielesny, Christoph Steinbeck

STOUT V2.0: SMILES to IUPAC name conversion using transformer models

10.26434/chemrxiv-2024-089vs

Posted

Aug 16, 2024

Finn Dobschall, Hauke Hartmann, Sophia Bittinger, Norbert Schulz, Hendrik Schlicke, Hoc Khiem Trieu, Tobias Vossmeyer

Freestanding Membranes of Titania Nanorods, Photocatalytically Reduced Graphene Oxide, and Silk Fibroin: Tunable Properties and Electrostatic Actuation

10.26434/chemrxiv-2024-13mrc

Posted

Aug 16, 2024

Mengke Zhang, Yanxia Chen, Michael Eikerling, Jun Huang

Grand-Canonical Variational Theory of Oscillatory Fields at Electrified Metal-Solution Interfaces

10.26434/chemrxiv-2024-c5dvr

Posted

Aug 16, 2024

Dev Punjabi, Yu-Chieh Huang, Laura Holzhauer, Pierre Tremouilhac, Pascal Friederich, Nicole Jung, Stefan Bräse

Infrared spectrum analysis of organic molecules with neural networks using standard reference data sets in combination with real world data

10.26434/chemrxiv-2024-7twhh

Posted

Aug 16, 2024

Andrea Belluati, Adrian Bloch, Kaloian Koynov, Mariana Müller Nieva, Mohadeseh Bagherabadi, Annette Andrieu-Brunsen, Harald Kolmar, Nico Bruns

Characterization and Optimization of Vesicle Properties in bioPISA: From Size Distribution to Post-Assembly Loading

10.26434/chemrxiv-2024-x1fmf

Posted

Aug 16, 2024

Sachin Pradhan, Jaya Sharma Bhattarai, Muthuchamy Murugavel, Om Prakash Sharma

Application of an Electronic Eye to Address the Limitations of Beer-Lambert Law

10.26434/chemrxiv-2024-dc3ml

Posted

Aug 16, 2024

Enrico Verpalen, Anna Ehlers, Aldo van Wingaarden, Arwin Brouwer, Geert-Jan Boons

Synthesis and biological evaluation of lipid A derived from commensal Bacteroides

10.26434/chemrxiv-2024-5cwts

Posted

Aug 16, 2024

Nicolas Plumeré, Ben A Johnson

A Geometric Interpretation of Kinetic Zone Diagrams in Electrochemistry

10.26434/chemrxiv-2024-d31p4

Posted

Aug 16, 2024

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

Supramolecular polymerization induced by the rotation of light-driven molecular motors

10.26434/chemrxiv-2024-qbd2q

Posted

Aug 16, 2024

B. Ivonne Vergara-Arenas, J. Antonio Morales-Serna, Andrew Surman

Supramolecular Protecting Groups Can Impart Prosthetic Stereoselectivity to Catalytic Systems Employing Unmodified Achiral Heterogenous Catalysts

10.26434/chemrxiv-2024-qb0ld

Posted

Aug 16, 2024

Spin–State Energetics for Hydride and Helium Models of Transition Metal Complexes: A Benchmark Study of Wave Function Quantum Chemistry Methods

Mariusz Radon

10.26434/chemrxiv-2024-htvk4

Posted

Aug 16, 2024

Richard Adam Pacalaj, Yifan Dong, Ivan Ramirez, Roderick MacKenzie, Seyed Mehrdad Hosseini, Eva Bittrich, Julian Eliah Heger, Pascal Kaienburg, Subhrangsu Mukherjee, Jiaying Wu, Moritz Riede, Harald Ade, Peter Müller-Buschbaum, Martin Pfeiffer, James Durrant

From Generation to Collection – Impact of Deposition Temperature on Charge Carrier Dynamics of High-Performance Vacuum-Processed Organic Solar Cells

10.26434/chemrxiv-2024-zsf3n-v2

Posted

Aug 16, 2024

Ana C. Carrasco, Greta Bajetto, Stefano Scoditti, German E. Pieslinger, Francesco Gambino, Marco De Andrea, Emilia Sicilia, Virginia Martínez-Martínez, Valentina Dell’Oste, Luca Salassa

Red-Light Photocatalytic Activation Of Pt(IV) Anticancer Prodrugs Using Methylene Blue

10.26434/chemrxiv-2024-ljqrl-v2

Posted

Aug 16, 2024

Microfluidic generation of cell-sized liposomes using a budding strategy

Jiajue Ji, Ryuji Kawano

10.26434/chemrxiv-2024-4gnff-v2

Posted

Aug 16, 2024

Takayoshi Yoshimura, Hiromoto Kato, Shunto Oikawa, Taichi Inagaki, Shigehito Asano, Tetsunori Sugawara, Tomonori Miyao, Takamitsu Matsubara, Hiroharu Ajiro, Mikiya Fujii, Yu-ya Ohnishi, Miho Hatanaka

CopDDB: a descriptor database for copolymers and its applications to machine learning

10.26434/chemrxiv-2024-fzrgp-v2

Posted

Aug 16, 2024

Paul M. Morgan, Anne M. Wilson, J. Patrick Lutz

Introducing Column Chromatography through Colorful Reactions of Guaiazulene

10.26434/chemrxiv-2024-nttnv-v2

Posted

Aug 16, 2024

Agriculture and Food Chemistry

Martin Zalazar, Shriya Jitendra Kalburge, Yining Zhang, Ran Drori

Inverse Relationship Between Ice Nucleation and Ice Growth in Frozen Foods

10.26434/chemrxiv-2024-lwczt-v2

Posted

Aug 16, 2024

Heleen Duijs, Shikha Dhiman, Lu Su

Harnessing competitive interactions to regulate supramolecular “micelle-droplet-fiber” transition and reversibility in water

10.26434/chemrxiv-2024-zscz6

Posted

Aug 16, 2024

Shijie Deng, Hyuk-Joon Jung, Yi Shen, Hootan Roshandel, Varit Chantranuwathana, Hieu Nguyen, Thi Tran, Kimberly Vasquez, Joseph Chang, Takeo Iwase, Parisa Mehrkhodavandi, Jeffery Byers, Loi Do, Paula Diaconescu

ortho-Aromatic Polyamides by Ring-opening Polymerization of N-carboxyanhydrides

10.26434/chemrxiv-2024-5zmzn

Posted

Aug 16, 2024

Lingzi Sang, Mauricio Ponga, Michael Fleischauer, Runqi Wu

Navigating Solvent Chemistry and Microstructures: Towards Mechanically-enhanced Ceramic-rich Composite Electrolytes

10.26434/chemrxiv-2024-p2jvr

Posted

Aug 16, 2024

Carl Öster, Veniamin Chevelkov, Adam Lange

Evaluation of TOCSY mixing for sensitivity-enhancement in solid-state NMR and application of 4D experiments for side-chain assignments of the full-length 30 kDa membrane protein GlpG

10.26434/chemrxiv-2024-f6qmr

Posted

Aug 16, 2024

Alexey Orlov, Tagir Akhmetshin, Dragos Horvath, Gilles Marcou, Alexandre Varnek

From High Dimensions to Human Comprehension: Exploring Dimensionality Reduction for Chemical Space Visualization

10.26434/chemrxiv-2024-pxb4f

Posted

Aug 16, 2024

Ariel C. Jones, Lars Goerigk

Exploring non-covalent interactions in excited states: beyond aromatic excimer models

10.26434/chemrxiv-2024-qnsmr

Posted

Aug 16, 2024

Jai Hind Rathore, Pratibha Rathore, Bharati Rathore, Bhuvan Chandra Rathore

Awakening the Sleeping Giant: Rediscovering Archimedes' Density Method for Fingerprinting of Multicomponent Alloys

10.26434/chemrxiv-2024-wxzt9

Posted

Aug 16, 2024

Hila Shalom, Raanan Carmieli, Pini Shekhter, Lena Yadgarov

Europium Doping Effects on the Properties of CsPbBr3 Nanocrystals: In-situ vs. Ex-situ Synthetic Path Analysis

10.26434/chemrxiv-2024-flsz3

Posted

Aug 16, 2024

Isabel Mathiesen, Ewen Calder, Simone Kunzelmann, Louise Walport

Discovering Covalent Cyclic Peptide Inhibitors of Peptidyl Arginine Deiminase 4 (PADI4) Using mRNA-Display with a Genetically Encoded Electrophilic Warhead

10.26434/chemrxiv-2024-w8nbl

Posted

Aug 16, 2024

Jyoti Singh, Benjamin Thoma, Daniel Whitaker, Yuan Yao, Matthew Powner

Thioester-mediated chemoselective aminoacylation of RNA in water.

10.26434/chemrxiv-2024-kbkvg

Posted

Aug 16, 2024

Sajan Pradhan, Fahimeh Mohammadi, Rikuo Tanase, Kazuma Amaike, Kenichiro Itami, Jean Bouffard

C–H Amination of Unactivated Arenes Through a Dearomative (3+2) Cycloaddition

10.26434/chemrxiv-2024-mj889

Posted

Aug 16, 2024

Ruiyu Wang, Richard C. Remsing, Michael L. Klein, Eric Borguet, Vincenzo Carnevale

On the Role of α-Alumina in the Origin of Life: Surface Driven Assembly of Amino Acids

10.26434/chemrxiv-2024-qjq83

Posted

Aug 16, 2024

Hao Fang, Alejandro García-Eguizábal, Constantin G. Daniliuc, Ignacio Funes-Ardoiz, John James Molloy

Regioselectivity of non-Symmetrical Borylated Dienes via EnT Ca-talysis: Unveiling the Relationship between Structure and Reactivity

10.26434/chemrxiv-2024-3hsm9

Posted

Aug 16, 2024

Huanghao Mai, Ariana Peck, Kevin M. Dalton, Lygia Silva de Moraes, Jessica E. Burch, Frédéric Poitevin, Hosea M. Nelson

Assessing the applicability of Bayesian inference for merging small molecule microED data

10.26434/chemrxiv-2024-62bmk

Posted

Aug 16, 2024

HANIYEH ABDOLLAHZADEH, Tonya Peeples, Mohammad Shahcheraghi

DNA Nanotechnology in Oligonucleotide Drug Delivery Systems: Prospects for Bio-nanorobots in Cancer Treatment

10.26434/chemrxiv-2024-b583m

Posted

Aug 16, 2024

Harry Anderson, Wojciech Stawski

Polymorphism and flexibility of six-porphyrin nanorings in the solid state

10.26434/chemrxiv-2024-bg249

Posted

Aug 16, 2024

Edward Apraku, McKenna Farmer, Chayse Lavallais, Danna Soriano, Justin Notestein, Keith Tyo, Jennifer Dunn, William Tarpeh, George Wells

Towards a Circular Nitrogen Bioeconomy: Integrating Nitrogen Bioconcentration, Separations, and High-Value Products for Nitrogen Recovery

10.26434/chemrxiv-2024-mmj9z

Posted

Aug 16, 2024

Peyton Roden, Jonathan Foley

Perturbative analysis of the coherent state transformation in ab initio cavity quantum electrodynamics

10.26434/chemrxiv-2024-x80pr

Posted

Aug 16, 2024

Imran Abbas, Filippo Romeggio, Kacper Pilarczyk, Simon Kuhn, Christian Danvad Damsgaard, Jakob Kibsgaard, Peter Lievens, Didier Grandjean, Ewald Janssens

High pressure microreactor for minute amounts of catalyst on planar supports: a case study of CO2 hydrogenation over Pd0.25Zn0.75Ox nanoclusters

10.26434/chemrxiv-2024-5zxw2

Posted

Aug 16, 2024

Yi-Xin Wang, Jing-Run Wang, Chen Cui, Zhen Wang, Yu Lu, Xiao-Hui Yang

Organocatalytic Atroposelective Hydrochalcogenation of Alkynes to Access Axially Chiral Vinyl Chalcogenides

10.26434/chemrxiv-2024-z9crl

Posted

Aug 16, 2024

Jenna Trost, Jennifer Dunn

Holistic prospective life cycle analysis of a proposed copper and nickel mine in Minnesota

10.26434/chemrxiv-2024-n5czd

Posted

Aug 16, 2024

Application of Self-Evolving AI Agents in Chemical Research: A Novel Intelligent Assistance System

Kangyong Ma

10.26434/chemrxiv-2024-6tv8c

Posted

Aug 16, 2024

Amin kiani, Wentong Zhou, Lawrence M Wolf

Intermolecular interaction potential maps from energy decomposition for interpreting reactivity and intermolecular interactions

10.26434/chemrxiv-2024-01tn5

Posted

Aug 16, 2024

Yifei Yue, Mohamed Saad Aldin, N. Duane Loh, Jianwen Jiang

Towards a Generalizable Machine-Learned Potential for Metal-Organic Frameworks

10.26434/chemrxiv-2024-n2vzq

Posted

Aug 16, 2024

Ayodele Atibioke, Panassilp Authai, Tirayut Vilaivan, Panuwat Padungros

Cascade Synthesis in Water: Michael Addition/Hemiketalization/Retro-Claisen Fragmentation Catalyzed by CatAnionic Vesicular Nanoreactor from Dithiocarbamate

10.26434/chemrxiv-2024-3ppd2

Posted

Aug 16, 2024

Marko Hanzevacki, Rebecca M. Twidale, Eric J. M. Lang, Will Gerrard, David W. Wright, Vid Stojevic, Adrian J. Mulholland

QM/MM simulations distinguish insulin-regulated aminopeptidase substrate (oxytocin) and inhibitor (angiotensin IV) and reveal determinants of activity and inhibition

10.26434/chemrxiv-2024-j0r6p

Posted

Aug 16, 2024

Aaron Torres-Huerta, Hennie Valkenier

The Role of the Organic Moiety in the Diffusion and Transport of Carboxylates into Liposomes

10.26434/chemrxiv-2024-pzdb8

Posted

Aug 16, 2024

Yoshida Yuto, Okada Waka, Takada Kazutake, Nakamura Shuichi, Yasukawa Naoki

Photocatalytic Strategy for Decyanative Transformations Enabled by Amine-Ligated Boryl Radical

10.26434/chemrxiv-2024-gnsfn

Posted

Aug 16, 2024

Anders Bodholt Nielsen, José Pedro Albuquerque de Carvalho, David L. Goodwin, Nino Wili, Niels Chr. Nielsen

Dynamic Nuclear Polarization Pulse Sequence Engineering using Single-Spin Vector Effective Hamiltonians

10.26434/chemrxiv-2024-xkfd6-v2

Posted

Aug 16, 2024

William Daniels, Meng Jia, Dorit Hammerling

Estimating methane emission durations using continuous monitoring systems

10.26434/chemrxiv-2024-f921j-v2

Posted

Aug 19, 2024

Krzysztof Konieczny, Indrajit Paul, Jose Rodriguez, Miguel A. Garcia-Garibay

From Beam Damage to Massive Reaction Amplification Under the Electron Microscope: An Ionization-Induced Chain Reaction in Crystals of a Dewar Benzene

10.26434/chemrxiv-2024-50693

Posted

Aug 19, 2024

Max von Delius, Adriana Sacristán-Martín, Fabian Schwer, Thomas Pickl, Anika Lebzelter, Alexander Pöthig

A Chiral Nanohoop as Highly Efficient Asymmetric Organocatalyst

10.26434/chemrxiv-2024-srqv5-v2

Posted

Aug 19, 2024

Erin Plasek, Brylon Denman, Courtney Roberts

Investigations via Kinetics and Multivariate Linear Regression Models of the Mechanism and Origins of Regioselectivity in a Palladium-Catalyzed Aryne Annulation

10.26434/chemrxiv-2024-vqf17-v3

Posted

Aug 19, 2024

Daniel Zilevu, Kennedi Miller, Naira Arrykova, Autumn Locke, Sidney Creutz

Solution-Phase Synthesis of Alloyed Ba(Zr1-xTix)S3 Perovskite and Non-Perovskite Nanomaterials

10.26434/chemrxiv-2024-5qj6l-v2

Posted

Aug 19, 2024

Leandro Ayarde Henríquez, Cristian Guerra, Patricia Pérez, Eduardo Chamorro

Towards a Unified Fold-Cusp Model for Bond Polarity Scaling: Electron Rearrangements in the Pyrolytic Isomerization of Cubane to Cyclooctatetraene

10.26434/chemrxiv-2023-kjrbc-v7

Posted

Aug 19, 2024

Nadja Kampschulte, Rebecca Kirchhoff, Ariane Loewen, Nils Helge Schebb

Deducing formation routes of oxylipins by quantitative multiple heart-cutting achiral-chiral 2D-LC-MS

10.26434/chemrxiv-2024-tgv9t-v3

Posted

Aug 19, 2024

Rohit S. K. Gadde, Sreelaya Devaguptam, Fangning Ren, Rajat Mittal, Lechen Dong, Yao Wang, Fang Liu

Chatbot-Assisted Quantum Chemistry for Explicitly Solvated Molecules

10.26434/chemrxiv-2024-35f9j-v2

Posted

Aug 19, 2024

Jike Wang, Hao Luo, Rui Qin, Mingyang Wang, Meijing Fang, Odin Zhang, Qiaolin Gou, Qun Su, Chao Shen, Ziyi You, Xiaozhe Wan, Liwei Liu, Chang-Yu Hsieh, Tingjun Hou, Yu Kang

3D Molecular Pocket-based Generation with Token-only Large Language Model

10.26434/chemrxiv-2024-0ckgt-v2

Posted

Aug 19, 2024

Mariano E. Brito, Ellen Höpner, David Beyer, Christian Holm

Modeling swelling of pH-responsive microgels: Theory and simulations

10.26434/chemrxiv-2024-fmnw8

Posted

Aug 19, 2024

Gayatri Prakash, Aaron Clasky, Kunal Gadani, Mohammad Nazeri, Frank Gu

Ion-mediated crosslinking of hyaluronic acid into hydrogels without chemical modification

10.26434/chemrxiv-2024-rjwq5

Posted

Aug 19, 2024

Weiyu Qian, Artur Mardyukov, Peter Richard Schreiner

Hexanitrogen (N6): A Synthetic Leap Towards Neutral Nitrogen Allotropes

10.26434/chemrxiv-2024-90vvx

Posted

Aug 19, 2024

Matthew Curry, Dakota Landrie, Adam Wunschel, Sharani Roy

Effects of the molecule-electrode interface on electrical and mechanical properties of benzene-based single-molecule junctions

10.26434/chemrxiv-2024-6mc5n

Posted

Aug 19, 2024

Provat Saha, Ahsan Habib, Dipika Prapti, Talha Jubair, Abu Zarrah, Chowdhury Hossain, Sheikh Rahman, Abdus Salam, Aynul Bari, Julian Marshall

Characterizing Indoor-Outdoor PM2.5 Concentrations Using Low-Cost Sensor Measurements in Residential Homes in Dhaka, Bangladesh

10.26434/chemrxiv-2024-7wrlw

Posted

Aug 19, 2024

Vito F. Palmisano, Claudio Agnorelli, Shirin Faraji, Juan J. Nogueira

Computational Design of an Improved Photoswitchable Psychedelic Based on Light Absorption, Membrane Permeation and Protein Binding

10.26434/chemrxiv-2024-ljkf8-v2

Posted

Aug 19, 2024

Guillaume Matthews, Benjamin Meyer, Christopher Doerrer, Julia Ramirez-Gonzalez, Ed Darnbrough, Noel Hallemans, David Armstrong, Patrick Grant

Impact of binder content on particle fracture and microstructure of solvent-free electrodes for Li-ion batteries

10.26434/chemrxiv-2024-0n1df

Posted

Aug 19, 2024

Thomas Summers, Michael Taylor, Logan Augustine, Jan Janssen, Danny Perez, Enrique Batista, Ping Yang

On the importance of configuration search to the predictivity of lanthanide selectivity

10.26434/chemrxiv-2024-2112n

Posted

Aug 19, 2024

Alexander Prophet, Kritanjan Polley, Emily Brown, David Limmer, Kevin Wilson

Distinguishing Surface and Bulk Reactivity: Concentration Dependent Kinetics of Iodide Oxidation by Ozone in Microdroplets

10.26434/chemrxiv-2024-pjztm

Posted

Aug 19, 2024

Jennifer Prescher, Halley Lin-Jones, Sharon Chen, Yeonseong Seo, Kelly Pham

Fluorogenic Coumarins Activated via Bioorthogonal Reaction

10.26434/chemrxiv-2024-fh8j5

Posted

Aug 19, 2024

John Herbert, Aniket Mandal

Importance of Orbital Invariance in Quantifying Electron-Hole Separation and Exciton Size

10.26434/chemrxiv-2024-6dnh8

Posted

Aug 19, 2024

Pinwen Guan, Catalin Spataru, Vitalie Stavila, Reese Jones, Peter Sharma, Matthew Witman

Thermodynamic modeling of complex solid solutions in the Lu-H-N system via graph neural network accelerated Monte Carlo simulations

10.26434/chemrxiv-2024-6g37p

Posted

Aug 19, 2024

Emily Myatt, Simrun Lata, Jem Pitcairn, Dominik Daisenberger, Silva M. Kronawitter, Sebastian Hallweger, Gregor Kieslich, Stephen P. Argent, Jeremiah P. Tidey, Matthew J. Cliffe

Ligand solid-solution tuning of magnetic and mechanical properties of the van der Waals metal-organic magnet NiCl2(btd)1–x(bod)x

10.26434/chemrxiv-2024-8q9bd

Posted

Aug 19, 2024

Leyan Wang, Qihang Chen, Yong Quan Yeo, Geok Leng Seah, Hossein Akhoundzadeh, Yee Yan Tay, Teddy Salim, Pio Buenconsejo, Edward Corcoran, Adam Usadi, Jonathan McConnachie, David Moore, Rong Xu, Zhong Chen, Kwan W. Tan

Rapid Joule Heating-Induced Structural Evolution of Nonstoichiometric Ordered Mesoporous Aluminum-Based Spinel Structures

10.26434/chemrxiv-2024-p1txk

Posted

Aug 19, 2024

Bin Liu, Yunrui Yan, Mingjie Liu

Harnessing DFT and Machine Learning for Accurate Optical Gap Prediction in Conjugated Polymers

10.26434/chemrxiv-2024-34n5h

Posted

Aug 19, 2024

Nuclide symmetry, stability, and cosmic abundance

Raymond Walsh

10.26434/chemrxiv-2024-2mrns

Posted

Aug 19, 2024

Cecilia Romanò, Shahid Awan, Mads Hartvig Clausen

Chemical synthesis of branched rhamnogalacturonan I oligosaccharides

10.26434/chemrxiv-2024-nlf7p

Posted

Aug 19, 2024

Rachel Mander, Ashley Schmidt, Michael Ruf, Maciej Korzyński

Design and synthesis of pillared metal-organic frameworks featuring olefinic fragments

10.26434/chemrxiv-2024-08t4n

Posted

Aug 19, 2024

Manik Sharma, Cameron A. Pascoe, Stacey K. Jones, Katherine M. Davis, Kyle F. Biegasiewicz

Intermolecular Heterocycle Synthesis Enabled by Enzymatic Halide Recycling with Vanadium-Dependent Haloperoxidases

10.26434/chemrxiv-2024-jprtl

Posted

Aug 19, 2024

Amit Kumar Jaiswal, Bastian Bjerkem Skjelstad, Satoshi Maeda, Chung-Yang Dennis Huang

Mechanistic Exploration of N-Heterocyclic Carbene Boranes as the Hydrogen Atom Transfer Reagent in Selective Hydro-defluorination Reactions

10.26434/chemrxiv-2024-swjbt

Posted

Aug 19, 2024

Devyesh Rana, Emma Egli, Lourdes Salamanca-Riba, Steven Lustig

Carbon Chemical Speciation and Polymerization in Liquid Metals

10.26434/chemrxiv-2024-xrdt9

Posted

Aug 19, 2024

Dinh Hieu Truong, Thi Ai Nhung Nguyen, Sonia Taamalli, Abderrahman El Bakali, Florent Louis, Duy Quang Dao

Sulfate radical anion-based degradation of metazachlor herbicide in the water and gas: A theoretical study

10.26434/chemrxiv-2024-jfdmw

Posted

Aug 20, 2024

Christopher Lowe, Helen Larson, Yifeng Cai, Huat Thart Chiang, Lilo Pozzo, Francois Baneyx, Brandi Cossairt

Induced Chirality in QDs Using Thermoresponsive Elastin-Like Polypeptides

10.26434/chemrxiv-2024-r17m0

Posted

Aug 20, 2024

Erik Nordquist, Mingtian Zhao, Anmol Kumar, Alex MacKerell

Combined physics- and machine-learning-based method to identify druggable binding sites using SILCS-Hotspots

10.26434/chemrxiv-2024-hrqq9-v2

Posted

Aug 20, 2024

Stephan Parent, Pamela Smith, Haley Bauser, Adrian Radocea

Discovery and Characterization of a Transient Bis(dichloromethane) Solvate of Ritonavir: A Pathway to Metastable Form IV

10.26434/chemrxiv-2024-7hsl9-v2

Posted

Aug 20, 2024

Maliheh Shaban Tameh, Wayne L. Gladfelter, Jason D. Goodpaster

Efficient Method for Twist-Averaged Coupled Cluster Calculation of Gap Energy: Bulk Study of Stannic Oxide

10.26434/chemrxiv-2023-dks4g-v4

Posted

Aug 20, 2024

Marina Chang, Winnie Huang, Gatha Shambharkar, Kenny Hernandez, Danielle Mai

Sequence-defined structural transitions by calcium-responsive proteins

10.26434/chemrxiv-2024-wk4bn-v3

Posted

Aug 20, 2024

Lorenzo Michelini, Tanya Slaney, Li Qie, Klara Corejova, Mathieu L. Lepage, Stefania F. Musolino, Allen G. Oliver, David Hong, Gino A. DiLabio, Jeremy E. Wulff

A diazirine’s central carbon is sp2-hybridized, facilitating conjugation to dye molecules

10.26434/chemrxiv-2024-bqp13-v2

Posted

Aug 20, 2024

Wataru Yoshimune, Yuki Higuchi, Fangzhou Song, Shogo Hibi, Yoshihiro Matsumoto, Hirotoshi Hayashida, Hiroshi Nozaki, Takenao Shinohara, Satoru Kato

Neutron Imaging for Automotive Polymer Electrolyte Fuel Cells During Rapid Cold Starts

10.26434/chemrxiv-2024-6fz5j

Posted

Aug 20, 2024

Pierfrancesco Ombrini, Qidi Wang, Alexandros Vasileiadis, Fangting Wu, Ziyao Gao, Xia Hu, Martijn van Hulzen, Baohua Li, Chenglong Zhao, Marnix Wagemaker

Kinetically Induced Memory Effect in Li-ion Batteries

10.26434/chemrxiv-2024-ctxkm

Posted

Aug 20, 2024

Fatlinda Rahmani, Gozde Demirci, Nikola Plackic, Bettina Tran, Aurelien Crochet, Youri Cortat, Stefan Salentinig, Aleksandar Pavic, Fabio Zobi

Rhenium tricarbonyl complexes of thiazolohydrazinylidene-chroman-2,4-diones derivatives: antibacterial activity and in vivo efficacy.

10.26434/chemrxiv-2024-kq6nx

Posted

Aug 20, 2024

Jan Rick Koch, Mattis Damrath, Pim Puylaert, Boris Johannes Nachtsheim

Synthesis of Phosphate Stabilised Iodanes and their Application in Intramolecular Aryl Migrations

10.26434/chemrxiv-2024-t6754

Posted

Aug 20, 2024

Nataliya Gulay, Marco Zanella, Craig Robertson, Daniel Ritchie, Manel Sonni, Matthew Wright, Jon Newnham, Cara Hawkins, Jayne Whitworth, Bhupendra Mali, Hongjun Niu, Matthew Dyer, Christopher Collins, Luke Daniels, John Claridge, Matthew Rosseinsky

Navigation through High-dimensional Chemical Space: Discovery of Ba5Y13[SiO4]8O8.5 and Ba3Y2[Si2O7]2

10.26434/chemrxiv-2024-41r8s

Posted

Aug 20, 2024

Amit Kumar, Riddhi Golwankar, Mikaela Pyrch, Korey Carter, Allen Oliver, Victor Day, Tori Forbes, James Blakemore

Macrocyclic Control of Electron Transfer to High Valent Uranium in Heterobimetallic Complexes

10.26434/chemrxiv-2024-3tsqg

Posted

Aug 20, 2024

Malak Rayes, Nathaniel Sturniolo, Krista Hirsch, Caleb Meredith, Lauren Zarzar

Structural Color from Multi-bounce Reflection Interference in Metalized Microstructures

10.26434/chemrxiv-2024-3gs93

Posted

Aug 20, 2024

Jennifer Knight, Anthony Clark, Jiashi Wang, Andrew Placzeck, Pieter Bos, Sathesh Bhat, Jeffrey Bell, Sarah Silvergleid, Wu Yin, Felicia Gray, Shaoxian Sun, Karen Akinsanya, Robert Abel, Aleksey Gerasyuto

Harnessing free energy calculations to achieve kinome-wide selectivity in drug discovery campaigns: Wee1 case study

10.26434/chemrxiv-2024-h9htk

Posted

Aug 20, 2024

Paulina Piller, Paul Reiterer, Enrico Semeraro, Georg Pabst

Metal Ion Cofactors Modulate Integral Enzyme Activity By Varying Differential Membrane Curvature Stress

10.26434/chemrxiv-2024-tgfns

Posted

Aug 20, 2024

Qing Li, Yang Liu, Shiqi Zhang, Xinke Yu, Sili Liu, Zhili Wan, Yang Yuan, Paul Van der Meeren, Xiaoquan Yang

All-Natural Aggregation-Induced Emission-Active Glycyrrhizic Acid Hydrogels for Drug-Resistant Bacteria-Infected Wound Healing

10.26434/chemrxiv-2024-hhr43

Posted

Aug 20, 2024

Joseph S. Brown, Michael A. Lee, Wayne Vuong, Andrei Loas, Bradley L. Pentelute

pyBinder: Label-free Quantitation to Advance Affinity Selection-Mass Spectrometry

10.26434/chemrxiv-2024-lfqjb

Posted

Aug 20, 2024

Khatereh Roohi, Mohammad Soleimani, Nabil Khossossi, Stefano Canossa, Ali Kosari, Seyedamirhossein Mohseni Armaki, Majid Ahmadi, Ewout van der Veer, Mahinder Ramdin, Praasanth Ravi Anusuyadevi, Prasad Gonugunta, Arjan Mol, Poulumi Dey, Peyman Taheri

Cu-S Planes in a Metal-Organic Framework for Selective Electrochemical Conversion of CO2 to Formate

10.26434/chemrxiv-2024-trn26

Posted

Aug 20, 2024

Shyam Sathyamoorthi, Appasaheb Nirpal, Harshit Joshi, Steven Kelley

Exploration of One-Pot, Tandem Sulfamoylation and Aza-Michael Cyclization Reactions for the Syntheses of Oxathiazinane Heterocycles

10.26434/chemrxiv-2024-605fc

Posted

Aug 20, 2024

Lingyin Meng, Danfeng Cao, Jonas Oshaug Pedersen, Grzegorz Greczynski, Vladyslav Rogoz, Warakorn Limbut, Mats Eriksson

Papertronics: Integrating Electronics and Microfluidics on Paper for Sustainable Electroanalysis

10.26434/chemrxiv-2024-6pclv

Posted

Aug 20, 2024

Ruben Feringa, J. M. Bas Klement, Jasmine Sears, Pieter J. van der Zaag, Wesley R. Browne

Internal reference for determining orientation of alignment in liquid crystal cells by confocal polarised Raman microscopy

10.26434/chemrxiv-2024-mzq5g

Posted

Aug 20, 2024

Ning Ding, Yaoyukun Jiang, Robbie Ge, Xinchun Ran, Zhongyue J. Yang

Enhance Cold Adaptation of Bidomain Amylases via High-throughput Computational Engineering

10.26434/chemrxiv-2024-rstbz

Posted

Aug 20, 2024

Shichen Xu, Justin Sharp, Alex Lathem, Qiming Liu, Lucas Eddy, Shihui Chen, Bowen Li, Tengda Si, Jaeho Shin, Chi Choi, Yimo Han, Boris Yakobson, Yufeng Zhao, James Tour

Separation of Lithium from Ores in Seconds

10.26434/chemrxiv-2024-hm61k

Posted

Aug 20, 2024

Flowreen Shikwana, Beeta Heydari, Samuel Ofori, Cindy Truong, Alexandra Turmon, Joelle Darrouj, Lara Holoidovsky, Jeffrey Gustafson, Keriann Backus

CySP3-96 enables scalable, streamlined, and low-cost sample preparation for cysteine chemoproteomic applications

10.26434/chemrxiv-2024-jm4n0

Posted

Aug 20, 2024

Xueqian Zhao, Junyi Gong, Zikang Li, Linli Xu, Herman H. Y. Sung, Ian D. Williams, Jacky W. Y. Lam, Zheng Zhao, Ben Zhong Tang, Wai-Yeung Wong

Au···I Coinage Bonds: Boosting the Efficiency of Photoluminescence and Solid-State Molecular Motion

10.26434/chemrxiv-2024-gql2x

Posted

Aug 20, 2024

Abraham Molla Wagaye, Henok Brehanu Abebe, Teketel Yohannes, Getachew Adam Workneh

Mixed1-ethyl-3-methylimidazoliumbis(trifluoromethylsulfonyl)imide/lithium bis(fluoromethylsulfonyl)imide based ionic liquid and carbonate co-solvents for Li-ion battery applications– analysis of transport properties using MD simulation

10.26434/chemrxiv-2024-fvgdq

Posted

Aug 20, 2024

Xin Xu, Xinyu Zhang, Chao Wang, Youliang Wang

Iterative, Programmable, and Controllable De Novo Synthesis of Fully Heteroleptic All-Carbon Substituted Silanes from Four Different Organometallic Reagents

10.26434/chemrxiv-2024-z3kfx

Posted

Aug 20, 2024

Ayushi Chauhan, S SivaKumar, Bhushan Toley

A minimally instrumented method for the detection of rifampicin resistance-causing mutations in Mycobacterium tuberculosis utilizing lateral flow readout

10.26434/chemrxiv-2024-0m2qw

Posted

Aug 20, 2024

Shaghayegh Naghdi, Mohannad Zendehbad, Pablo Ayala, Thomas Haunold, Santu Biswas, Maytal Caspary Toroker, Matthias Weil, Günther Rupprechter, Dominik Eder

A Design Concept Towards Water-Stable Cu-Based MOFs for Efficient Nitrate Adsorption

10.26434/chemrxiv-2024-z9pvs

Posted

Aug 20, 2024

Pankaj Kumar, Graham Pattison

Controlled Synthesis of CD2H-ketones

10.26434/chemrxiv-2024-6gp4d

Posted

Aug 21, 2024

The evolving roles of data and citations in journal articles

Henry Rzepa

10.26434/chemrxiv-2024-dz2dv

Posted

Aug 21, 2024

Changhee Park, Seyun Gi, Seongkyeong Yoon, Seong Jung Kwon, Sunggi Lee

Amine Carboxyborane: A Versatile Ligated Boryl Radical Precursor

10.26434/chemrxiv-2024-4fj46

Posted

Aug 21, 2024

Xinyu Xu, Jie Chen, Anjun Qin, Ben Zhong Tang

Tertiary Amine Based Amino-yne Click Polymerization toward Multifunctional Poly(beta-ammonium acrylate)s

10.26434/chemrxiv-2024-f1jhb

Posted

Aug 21, 2024

Lakshitha Jasin Arachchige, Chunqing Li, Feng Wang

Advances in understanding iron/steel corrosion mechanisms using DFT and MD simulations

10.26434/chemrxiv-2024-3gr09

Posted

Aug 21, 2024

Jialin Xu, Yuxuan Niu, Bo-lin Lin

Monomer-Recyclable Polyesters From Ring-Opening Polymeri-zation of a CO2/Butadiene-derived Tri-Substituted Six-Membered Lactone

10.26434/chemrxiv-2024-sctzb-v2

Posted

Aug 21, 2024

James Zhang, Anthony Huls, Jared Paris, Yisong Guo, Xiongyi Huang

Biocatalytic Generation of Trifluoromethyl Radicals by Nonheme Iron Enzymes for Enantioselective Alkene Difunctionalization

10.26434/chemrxiv-2024-17g6k-v3

Posted

Aug 21, 2024

Dagny Aurich, Emma Schymanski, Flavio de Jesus Matias, Paul Thiessen, Jun Pang

Revealing Chemical Trends: Insights from Data-Driven Visualisation and Patent Analysis in Exposomics Research

10.26434/chemrxiv-2024-6jkxv-v2

Posted

Aug 21, 2024

Frustrated van der Waals heterostructures

Sherif Abdulkader Tawfik

10.26434/chemrxiv-2024-rpml5-v2

Posted

Aug 21, 2024

Vipin Kamboj, Soham Raychowdhury, chinmoy ranjan

Operando insights on CO2 electrolysis on Pr/Gd-doped ceria electrodes : the role of H2

10.26434/chemrxiv-2024-4qb0x

Posted

Aug 21, 2024

Ryan Muddiman, Sarah Harkin, Marion Butler, Bryan Hennelly

Broadband CARS hyperspectral classification of single leukemia cells

10.26434/chemrxiv-2024-5lbjg

Posted

Aug 21, 2024

Valeria Butera, Rosaria Ciriminna, Chiara Valenza, Giovanna Li Petri, Giuseppe Angellotti, Giampaolo Barone, Francesco Meneguzzo, Valentina Di Liberto, Angela Bonura, Mario Pagliaro

Citrus IntegroPectin: a computational insight

10.26434/chemrxiv-2024-hs24g

Posted

Aug 21, 2024

Ali Alizadeh Eslami, François Devred, Damien P Debecker

Ketonization of Valeric Acid to 5-Nonanone over Metal Oxides catalysts

10.26434/chemrxiv-2024-pglww

Posted

Aug 21, 2024

Haoran Zhu, Victoria Geldchen, Adam Drumheller, Tom Driver

Harnessing the Reactivity of Nitroarene Radical Anions to Create Quinoline N-oxides by Electrochemical Reductive Cyclization

10.26434/chemrxiv-2024-vwww7

Posted

Aug 21, 2024

Maximilian Sacherer, Henry Dube

Second Generation Aza-Diarylethene: Photoreversible C=N Bond Formation, Three-State Photoswitching, Thermal Energy Release, and Facile Photoinitiation of Polymerization

10.26434/chemrxiv-2024-24gv6

Posted

Aug 21, 2024

Io Saito, Richard. J. Sheridan, Stefan Zauscher, L. Catherine Brinson

Pushing AFM to the boundaries — interphase mechanical property measurements near a rigid body

10.26434/chemrxiv-2024-k21j4

Posted

Aug 21, 2024

Giorgio Gianini Morbioli, Keith R. Baillargeon, Monalisa N. Kalimashe, Vibha Kana, Hloniphile Zwane, Cheri van der Walt, Allison J. Tierney, Andrea C. Mora, Mark Goosen, Rivashni Jagaroo, Jessica C. Brooks, Ewaldé Cutler, Gillian Hunt, Michael R. Jordan, Alice Tang, Charles R. Mace

Clinical evaluation of patterned dried plasma spot cards to support quantification of HIV viral load and reflexive genotyping

10.26434/chemrxiv-2024-5bqm7

Posted

Aug 21, 2024

Giovanni Ramirez, Westley Cruces, Tesfay Tesfatsion, Monica Pittiglio, Kyle Ray

Modified Pickering Catalysis: Green Transfer Hydrogenation of the Tri-substituted Olefin of Tetrahydocannabinol

10.26434/chemrxiv-2024-gbt7j

Posted

Aug 21, 2024

Adam G. Bond, Miquel Muñoz i Ordoño, Celia M. Bisbach, Conner Craigon, Nikolai Makukhin, Elizabeth A. Caine, Manjula Nagala, Marjeta Urh, Georg E. Winter, Kristin M. Riching, Alessio Ciulli

Leveraging dual-ligase recruitment to enhance degradation via a heterotrivalent PROTAC

10.26434/chemrxiv-2024-lvvhf

Posted

Aug 21, 2024

Simon Vecchioni, Rainbow Lo, Qiuyan Huang, Kun Wang, Yoel Ohayon, Ruojie Sha, Lynn Rothschild, Shalom Wind

2D DNA Nanostructures Propagated via Silver(I)-Mediated Cytosine:Cytosine Base Pairs

10.26434/chemrxiv-2024-pqc1w

Posted

Aug 21, 2024

Agriculture and Food Chemistry

Mingjiu Liu, Anupam Das, Lynn Terry, Huiyuan Guo

Evaluating Postharvest Washing Methods for Micro-Nanoplastic Removal from Edible Vegetable Leaves

10.26434/chemrxiv-2024-qmfsc

Posted

Aug 21, 2024

David Bowskill, Benjamin Tan, Adam Keates, Isaac Sugden, Claire Adjiman, Constantinos Pantelides

Large-scale parameter estimation for Crystal Structure Prediction. Part 1: Dataset, Methodology, and Implementation

10.26434/chemrxiv-2024-p4f1l

Posted

Aug 21, 2024

Thomas Habets, Raphael Mereau, Fabiana Siragusa, Bruno Grignard, Christophe Detrembleur

Fast, regioselective aminolysis of tetrasubstituted cyclic carbonates and application to recyclable thermoplastics and thermosets

10.26434/chemrxiv-2024-k1m6p

Posted

Aug 21, 2024

Angela Merici Giannetta Surya, Carlene Beata Trifena, Ignatius Khaisa Cahyadi, Josia Shemuel, Arli Aditya Parikesit

Evaluation of Natural Flavonoid Compounds in Amyloid-β (Aβ) Inhibition for Alzheimer’s Disease Treatment

10.26434/chemrxiv-2024-ht1pn

Posted

Aug 21, 2024

Errikos Kounalis, Marieke M. Broekman, Martin Lutz, Daniël L. J. Broere

Probing the Reactivity of Bimetallic Alkylmagnesium Complexes Using a Rigid and Dinucleating Naphthyridine-Based Ligand

10.26434/chemrxiv-2024-fpkp6

Posted

Aug 21, 2024

Judith Clymo, Christopher M. Collins, Katie Atkinson, Matthew S. Dyer, Michael W. Gaultois, Vladimir V. Gusev, Matthew Rosseinsky, Sven Schewe

Exploration of Chemical Space through Automated Reasoning

10.26434/chemrxiv-2024-2bhfw

Posted

Aug 21, 2024

Rodrigo Ochoa, Kristine Deibler

PepFuNN: Novo Nordisk open-source toolkit to enable peptide in silico analysis

10.26434/chemrxiv-2024-xq3pl

Posted

Aug 21, 2024

Fatmegyul Mustan, Anela Ivanova, Slavka Tcholakova

Exploring the transition from primary to secondary micelles of taurodeoxycholate and mixed micelle formation with fatty acids by molecular dynamics simulations

10.26434/chemrxiv-2024-k1zl2

Posted

Aug 21, 2024

Giovanna Li Petri, Rosaria Ciriminna, Mario Pagliaro

Advancing SilverSil sol-gel chemistry towards practical application

10.26434/chemrxiv-2024-nj473

Posted

Aug 21, 2024

Samuel Olusegun, Yancun Qi, Nishithan Kani, Meenesh Singh, Joseph Gauthier

Understanding activity trends in electrochemical dinitrogen oxidation over transition metal oxides

10.26434/chemrxiv-2024-dhtx9

Posted

Aug 21, 2024

Georgina Rai, Lee Edwards, Rebecca Greenaway, Philip Miller, Mark Crimmin, Katherine Wheelhouse

A Combined Kinetic and Computational Analysis of the Palladium-Catalysed Formylation of Aryl Bromides

10.26434/chemrxiv-2024-78sb1

Posted

Aug 21, 2024

Hongyang Dong, Simon D.M. Jacques, Keith T. Butler, Olof Gutowski, Ann-Christin Dippel, Martin von Zimmerman, Andrew M. Beale, Antonis Vamvakeros

A neural network reconstruction approach for obtaining parallax-free X-ray powder diffraction computed tomography data from large samples

10.26434/chemrxiv-2023-wgjmf-v3

Posted

Aug 22, 2024

Kendra Z. Hess, Kyle Forsythe, Xuewen Wang, Gwen Tipling, Jesse Jones, Melissa Mata, Victoria Hughes, Christine Martin, John Doyle, Justin Scott, Matteo Minghetti, Andrea Jilling, Jose M. Cerrato, Eliane El Hayek, Jorge Gonzalez-Estrella

OPEN DUMPING AND BURNING: AN OVERLOOKED SOURCE OF TERRESTRIAL MICROPLASTICS IN UNDERSERVED COMMUNITIES

10.26434/chemrxiv-2024-k11sz

Posted

Aug 22, 2024

Benedikt Axel Brandes, Christodoulos Chatzichristodoulou

Electrochemical Kinetics of Multistep Reactions in General and the HOR/HER on Platinum in Particular

10.26434/chemrxiv-2024-n79xj-v2

Posted

Aug 22, 2024

Hanna Breunig, Patricia Fox, Jeremy Domen, Ram Kumar, Ricardo Jorge Eloy Alves, Kateryna Zhalnina, Anne Voigtländer, Hang Deng, Bhavna Arora, Peter Nico

Economical deployment of quarry minerals for land-based enhanced weathering in Northern California

10.26434/chemrxiv-2024-n3lkf-v2

Posted

Aug 22, 2024

Junyan Yang, Jiaqi Yuan, Yue Huang, Anton Rosenbaum

Reference-Free Thio-Succinimide Isomerization Characterization by Electron-Activated Dissociation

10.26434/chemrxiv-2024-9p6j7-v3

Posted

Aug 22, 2024

Thiago Escobar Colla, Amin Bakhshandeh, Yan Levin

Charge regulation of nanoparticles in the presence of multivalent electrolytes

10.26434/chemrxiv-2024-cl867

Posted

Aug 22, 2024

Johannes R. Vornweg, Christoph Jacob

Protein-Ligand Interaction Energies from Quantum-Chemical Fragmentation Methods: Upgrading the MFCC-Scheme with Many-Body Contributions

10.26434/chemrxiv-2024-mt4nk

Posted

Aug 22, 2024

Myojeong Kim, Carys Obertone, Christopher Kelly, Christopher Reiher, Cristina Grosanu, James Robertson, Mark Levin

Accessing Sulfonamides via Formal SO2 Insertion into C–N Bonds

10.26434/chemrxiv-2024-vj26z

Posted

Aug 22, 2024

Sergey Fisher, Hsin-Hua Huang, Luise Sokoliuk, Alessandro Prescimone, Olaf Fuhr, Tomáš Šolomek

Kinetic Trapping of Rylene Diimide Covalent Organic Cages

10.26434/chemrxiv-2024-4r4ps

Posted

Aug 22, 2024

Hayato Nishimoto, Kengo Inoue, Atsunori Mori, Kentaro Okano

Switchable 1,2- and 1,3-Halogen Transposition of Dibromoimidazoles by Activation of Grignard Reagent

10.26434/chemrxiv-2024-9t3b9

Posted

Aug 22, 2024

Selina Voßen, Elena Xerxa, Jürgen Bajorath

Assessing Darkness of the Human Kinome from a Medicinal Chemistry Perspective

10.26434/chemrxiv-2024-62sv6

Posted

Aug 22, 2024

Jiangliang Yin, Daniel Pyle, Shinyoung Choi, Jeffrey Guest, Guangbin Dong

Self-assembly of monodisperse graphene nanoribbons into submicron architectures with long-range order and uniform orientation

10.26434/chemrxiv-2024-tdsl7

Posted

Aug 22, 2024

David Mester, Peter Nagy, Mihaly Kallay

Basis-set limit CCSD(T) energies for large molecules with local natural orbitals and reduced-scaling basis-set corrections

10.26434/chemrxiv-2024-rk909

Posted

Aug 22, 2024

Iva Mohora, Gerardo Patiño Guillén, Kevin Neis, Julián Valero, Ulrich Keyser, Filip Boskovic

Nanopore detection of modified RNA and DNA with nucleic acid catalyst-free click chemistry

10.26434/chemrxiv-2024-swxn6

Posted

Aug 22, 2024

Carmen González-González, Roi Lopez-Blanco, Juan A. González-Vera, David Bouzada, Manuel Melle-Franco, Angel Orte, M. Eugenio Vazquez

Anomalous Emission from Single α-Helical Peptides in Solution

10.26434/chemrxiv-2024-d2455

Posted

Aug 22, 2024

Julian Ivanov, Rumiana Tenchov, Krittika Ralhan, Kavita Iyer, Shivangi Agarwal, Qiongqiong Angela Zhou

In silico insights: QSAR modeling of TBK1 kinase inhibitors for enhanced drug discovery

10.26434/chemrxiv-2024-d2n98

Posted

Aug 22, 2024

Ashley Pimentel, Lan Pham, Veronica Carta, Timothy Su

Single-Molecule Conductance of Staffanes

10.26434/chemrxiv-2024-qd0wm

Posted

Aug 22, 2024

Burcu Gurkan, Muhammad Zeeshan

Sorbent Regeneration via Radio Frequency Assisted Dielectric Heating for Direct Air Capture of CO2

10.26434/chemrxiv-2024-xwfsc

Posted

Aug 22, 2024

Quentin Pessemesse, Skyler D. Mendozza, Jesse L. Peltier, Elguja Gojiashvili, Anne K. Ravn, Jan Lorkowski, Milan Gembicky, Sourav S. Bera, Pierre-Adrien Payard, Keary M. Engle, Rodolphe Jazzar

Harnessing Multi-Center-2-Electron Bonds for Carbene Metal–Hydride Nanocluster Catalysis

10.26434/chemrxiv-2024-0nz99

Posted

Aug 22, 2024

Yuanrui Zhu, Greg Ross, Olga Khaliukova, Selina Roman-White, Fiji George, Dorit Hammerling, Arvind Ravikumar

Multi-scale Measurements of Greenhouse Gas Emissions at U.S. Natural Gas Liquefaction Terminals

10.26434/chemrxiv-2024-h4flq

Posted

Aug 22, 2024

Patrick Maue, Émilie Chantraine, Fabian Pieck, Ralf Tonner-Zech

Accurately computed dimerization fraction of ALD precursors and their impact on surface reactivity in area-selective atomic layer deposition

10.26434/chemrxiv-2024-x3n3k

Posted

Aug 22, 2024

Alexander E. Siemenn, Basita Das, Eunice Aissi, Fang Sheng, Lleyton Elliott, Blake Hudspeth, Marilyn Meyers, James Serdy, Tonio Buonassisi

Archerfish: A Retrofitted 3D Printer for High-throughput Combinatorial Experimentation via Continuous Printing

10.26434/chemrxiv-2024-fz16p

Posted

Aug 22, 2024

Elena R. Remesal, Victor Posligua, Miguel Mahillo-Paniagua, Konstantin Glazyrin, Javier Fdez Sanz, Antonio M. Márquez, Jose J. Plata

Enhancing the Thermoelectric Figure of Merit of BiN via Polymorphism, Pressure, and Nanostructuring

10.26434/chemrxiv-2024-5jnwr

Posted

Aug 22, 2024

Yin-Pok Wong, Shiyun Lin, Hyuk-Joon Jung, Matthew Shammami, Hootan Roshandel, Henry Dodge, Scott Chapp, Lorenzo Ruiz De Castilla, Dunwei Wang, Loi Do, Chong Liu, Alexander Miller, Paula Diaconescu

Using Classifiers to Predict Catalyst Design for Polyketone Microstructure

10.26434/chemrxiv-2024-2bmc9

Posted

Aug 22, 2024

Dominic B. Kennedy, Matthew J. Evans, Dafydd D. L. Jones, Joseph M. Parr, Michael S. Hill, Cameron Jones

A Series of Neutral Alkaline Earth Metal Hydride Complexes Supported by a Bulky, Unsymmetrical B-Diketiminate Ligand, [{(Dip/TCHPNacnac)M(mu-H)}2] (M = Mg, Ca, Sr or Ba)

10.26434/chemrxiv-2024-25ltd

Posted

Aug 22, 2024

Maria Kosaka, Katsuki Miyokawa, Yuki Kurashige

Molecular mechanism of the triplet states formation in bodipy-phenoxazine photosensitizer dyads confirmed by ab initio prediction of the spin polarization

10.26434/chemrxiv-2024-ls64n

Posted

Aug 22, 2024

Martin Black, Soumalya Bhattacharyya, Stephen Argent, Ben Pilgrim

Structural transformations of metal-organic cages through tetrazine-alkene reactivity

10.26434/chemrxiv-2024-2h48p-v3

Posted

Aug 22, 2024

Sarah Boudreau, Sabahudin Hrapovic, Emma MacIsaac, Edmond Lam, Fabrice Berrué, Francesca Kerton

Transforming Waste Fish Bones to Nanoparticles with Ultrasound and Aqueous Organic Acids

10.26434/chemrxiv-2024-8pjvp

Posted

Aug 22, 2024

Guosheng Liu, Honggang Zhang, Yibo Zhou, Tilong Yang, Jingui Wu, Pinhong Chen, Zhenyang Lin

Site- and enantioselective allylic and propargylic C-H oxidation enabled by copper-based biomimetic catalysis

10.26434/chemrxiv-2024-vwdgl

Posted

Aug 22, 2024

Arkaprava Banerjee, Kunal Roy

Machine learning-assisted c-RASAR modeling of a curated set of orally active nephrotoxic drugs: Similarity-based predictions from close source neighbors

10.26434/chemrxiv-2024-57klw

Posted

Aug 22, 2024

Muhammad Zulhelmi Nazri, Mohd Rizal Razali, Sunusi Yahya Hussaini, Norazah Basar

Synthesis, Characterizations and Chemometric Analysis Approach of Nitrile Functionalized Asymmetrical Dinuclear Silver(I) Di-N¬-Heterocyclic Carbene Complexes

10.26434/chemrxiv-2024-5rg72

Posted

Aug 23, 2024

Yanjing Gao, Farbod Shirinchi, Audrey Hansrisuk, Runyao Zhu, Sijie Xian, Marya Lieberman, Matthew Webber, Yichun Wang

A Supramolecular–Quantum Dot System for Broad-Spectrum Detection of Fentanyl Analogues

10.26434/chemrxiv-2024-kqt51-v2

Posted

Aug 23, 2024

Simay Aydonat, Davide Campagna, Sourabh Kumar, Sonja Storch, Tim Neudecker, Robert Göstl

Accelerated mechanochemical bond scission and stabilization against heat and light in carbamoyloxime mechanophores

10.26434/chemrxiv-2024-5tfzd

Posted

Aug 23, 2024

Peyton D. Beyer, Michael M. Nielsen, Elias N. Picazo, Eric N. Jacobsen

β-Selective 2-Deoxy- and 2,6-Dideoxyglucosylations Catalyzed by Bis-Thioureas

10.26434/chemrxiv-2024-7414b

Posted

Aug 23, 2024

Edward Otieno, Katarzyna Matczyszyn, Nelson Mokaya

Liquid Crystals: Unlocking the Quantum Revolution in Computing

10.26434/chemrxiv-2024-ql0fx

Posted

Aug 23, 2024

Wender Alves Silva, Felipe M. Nogueira, Sayuri C. S. Takada

Claisen-Schmidt condensation: an interdisciplinary journey in the organic synthesis laboratory

10.26434/chemrxiv-2024-l7jcn

Posted

Aug 23, 2024

Rafał Roszak, Louis Gadina, Agnieszka Wołos, Ahmad Makkawi, Barbara Mikulak-Klucznik, Yasemin Bilgi, Karol Molga, Patrycja Gołębiowska, Oskar Popik, Tomasz Klucznik, Sara Szymkuć, Martyna Moskal, Sebastian Baś, Jacek Mlynarski, Bartosz A. Grzybowski

Systematic, computational discovery of multicomponent reactions and one-pot sequences.

10.26434/chemrxiv-2024-zr6rw

Posted

Aug 23, 2024

Nathanael C. Ramos, Hudson Neyer, J. Will Medlin, Adam Holewinski

Anodic Hydrogen Generation from Benzaldehyde on Au, Ag, and Cu: Rotating Ring-Disk Electrode Studies

10.26434/chemrxiv-2024-nb48m

Posted

Aug 23, 2024

Ebba S. Matic, Maylis Bernard, Alexandra J. Jernstedt, Angela Grommet

Orthogonal Phase Transfer of Oppositely Charged FeII4L6 Cages

10.26434/chemrxiv-2024-mq77k

Posted

Aug 23, 2024

Nicolas Schlegel, Stefanie Punke, Christian M. Clausen, Ulrik Friis-Jensen, Adam F. Sapnik, Dragos Stoian, Olivia Aalling-Frederiksen, Divyansh Gautam, Jan Rossmeisl, Rebecca K. Pittkowski, Matthias Arenz, Kirsten M. Ø. Jensen

Order in Disorder: Tracking the Formation of High Entropy Solid Solutions and High Entropy Intermetallics by in situ PXRD/XAS

10.26434/chemrxiv-2024-k1v88

Posted

Aug 23, 2024

Crystal Mendoza, Larkin Anderson, Blakely W. Tresca

Greener Conditions for Asymmetric Coupling of Terminal Alkynes

10.26434/chemrxiv-2024-pnhwf

Posted

Aug 23, 2024

Nikolay Tkachenko, Martin Head-Gordon

Smoother Semiclassical Dispersion for Density Functional Theory via D3S: Understanding and Addressing Unphysical Minima in the D3 Dispersion Correction Model

10.26434/chemrxiv-2024-91xmc

Posted

Aug 23, 2024

Daniel Lörch, Aya G.A. Mohamed, Holger Euchner, Janick Timm, Jonas Hiller, Peter Bogdanoff, Matthias May

From CO2 to solid carbon: reaction mechanism, active species, and conditioning the Ce-alloyed GaInSn catalyst

10.26434/chemrxiv-2024-1t2ss

Posted

Aug 23, 2024

Carla Humpel, Jingjia Chen, William Lyon, Ryan McNamee, David MacMillan

Deoxycyanation of Alkyl Alcohols

10.26434/chemrxiv-2024-t33vn

Posted

Aug 23, 2024

Cunyuan Zhao, Yuankai Wang, Andrew Steele, Soichiro Mori, Ben Shen, Masayuki Wasa

Chemical Tagging of N-Alkylamine-Containing Natural Products and Pharmaceuticals through C(sp3)–H Functionalization

10.26434/chemrxiv-2024-8fdhv

Posted

Aug 23, 2024

Ruben Mirzoyan, Hermann Klein-Hessling Barrientos, Keon Ha Hwang, Ryan Hadt

Magnetic Field Effect on the Electrocatalytic Activity of Cobalt-Phosphate Oxyhydroxide Oxygen Evolving Thin Films

10.26434/chemrxiv-2024-k3x2k

Posted

Aug 23, 2024

Olga Khaliukova, Yuanrui Zhu, William Daniels, Arvind Ravikumar, Gregory Ross, Selina Roman-White, Fiji George, Dorit Hammerling

Investigating aerial data pre-analysis schemes and site-level methane emission aggregation methods at LNG facilities

10.26434/chemrxiv-2024-rgppp

Posted

Aug 23, 2024

Kanishka De Silva, Katsutoshi Sato, Takahiro Naito, Takaaki Toriyama, Tomokazu Yamamoto, Ryotaro Aso, Yasukazu Murakami, Pradeep Varadwaj, Ryoji Asahi, Koji Inazu, Katsutoshi Nagaoka

Fabrication of BaO-promoted Cobalt Catalyst Incorporated into Carbon Framework by Citric Acid Sol-gel Method for Ammonia Synthesis

10.26434/chemrxiv-2024-34hhn

Posted

Aug 23, 2024

Carmelo Naim, Robert Zaleśny, Denis Jacquemin

Two-photon Absorption Strengths of Small- and Medium-Sized Molecules: Reference CC3 Values and Benchmarks

10.26434/chemrxiv-2024-1vw8d

Posted

Aug 23, 2024

Carlos Carbonell, Mercedes Linares-Moreau, Sergey M. Borisov, Paolo Falcaro

Multimaterial Digital-Light Processing of Metal-Organic Framework (MOF) Composites: a Versatile Tool for the Rapid Microfabrication of MOF-based Devices

10.26434/chemrxiv-2024-q91mf

Posted

Aug 23, 2024

Yi Yang, JUNPING SU, Timothe Guerin, Martin Nielsen, Anis Tlili

Formate Salt as a Bifunctional Reagent for Hydroxylation and Carbonylation Reactions Under Photochemically Driven Nickel Catalysis

10.26434/chemrxiv-2024-ghsr7

Posted

Aug 23, 2024

Namitharan Kayambu, Torsten Cellnik, Assel Mukanova, Shinwon Kim, Alan R. Healy

A dual role for the N-perfluorobutanesulfinamide auxiliary in an asymmetric decarboxylative Mannich reaction

10.26434/chemrxiv-2024-pwf3b

Posted

Aug 23, 2024

Jessica Braun, Paul Katzberger, Gregory A. Landrum, Sereina Riniker

Understanding and Quantifying Molecular Flexibility: Torsion Angular Bin Strings

10.26434/chemrxiv-2024-b7sxm

Posted

Aug 23, 2024

Yutao Li, Xin Jin, Elias Moubarak, Berend Smit

A Refined Set of Universal Force Field Parameters for Some Metal Nodes in Metal-Organic Frameworks

10.26434/chemrxiv-2024-btm9c

Posted

Aug 23, 2024

Matthias J. Grotevent, Linda Kothe, Yongli Lu, Chantalle Krajewska, Meng-Chen Shih, Shaun Tan, Michael Tiemann, Moungi G. Bawendi

Non-toxic and rapid chemical bath deposition for SnO2 electron transporting layers in perovskite solar cells

10.26434/chemrxiv-2024-s0kr4

Posted

Aug 26, 2024

Chandrika Ghosh, Amit Kumar

Catalytic coupling of 1,4-benzenedimethanol with ethanol for alcohol upgradation

10.26434/chemrxiv-2024-qd9kk

Posted

Aug 26, 2024

Jacqueline Gu, Martins Oderinde, Hui Li, Frederick Roberts, Jacob Ganley, Maximilian Palkowitz

Expedited Aminoglutarimide C-N Cross-Coupling Enabled by High-Throughput Experimentation

10.26434/chemrxiv-2024-1skr0

Posted

Aug 26, 2024

Jiaqi Yuan, Hui Yin Tan, Yue Huang, Anton Rosenbaum

Digestion-Free Middle-down Mass Spectrometry Method for Absolute Quantification of Conjugated Payload from ADCs

10.26434/chemrxiv-2024-cwnf8-v2

Posted

Aug 26, 2024

Gokhan Demirci, Malwina Niedzwiedz, Nina Stefaniak, Peter Sobolewski, Miroslawa El Fray

Injectable and photocurable precursors with their improved adhesive elastomeric films by nature-inspired marine mussels chemistry

10.26434/chemrxiv-2024-rmg0p-v2

Posted

Aug 26, 2024

Ara M. Abramyan, Anna Bochicchio, Chuanjie Wu, Wolfgang Damm, David R. Langley, Devleena Shivakumar, Dmitry Lupyan, Lingle Wang, Edward Harder, Eliud O. Oloo

Accurate physics-based prediction of binding affinities of RNA and DNA targeting ligands

10.26434/chemrxiv-2024-706kg-v2

Posted

Aug 26, 2024

Yukun Cheng, Jonas Rein, Nguyen Le, Song Lin

Oxoammonium-Catalyzed Ether Oxidation via Hydride Abstraction: Methodology Development and Mechanistic Investigation using Paramagnetic Relaxation Enhancement NMR

10.26434/chemrxiv-2024-gzx7t

Posted

Aug 26, 2024

Li Xun, Asuka Orr, Mohammad Sajadi, Anthony DeVico, Daniel Deredge, Alexander MacKerell, Stephen Hoag

Investigating the Interaction between Excipients and Monoclonal Antibodies PGT121 and N49P9.6-FR-LS: A Comprehensive Analysis

10.26434/chemrxiv-2024-1zv1q

Posted

Aug 26, 2024

Larissa Keßler, Rashmi Mishra, Sami Hietala, Manon Lammens, Thomas Rades, Bert van Veen, Anne Juppo, Timo Laaksonen, Clare Strachan, Robert Luxenhofer

Amorphous solid dispersions of amphiphilic polymer excipients and indomethacin prepared by hot melt extrusion

10.26434/chemrxiv-2024-45fhm

Posted

Aug 26, 2024

Emmajay Sutherland, Tim S. Veth, William D. Barshop, Jacob H. Russell, Kathryn Kothlow, Jesse D. Canterbury, Christopher Mullen, David Bergen, Jingjing Huang, Vlad Zabrouskov, Romain Huguet, Graeme C. McAlister, Nicholas M. Riley

Autonomous Dissociation-type Selection for Glycoproteomics using a Real-Time Library Search

10.26434/chemrxiv-2024-qdbrr

Posted

Aug 26, 2024

Jenna Konzal, McKenna Murley, Alaina Wolter, Lazlo Camou, Alex Oberbroeckling, Madilyn Dekker, Gillianne Wagner, Kate Jennejohn, Natalie Hayes, Cory Franklin, Sydney Tobin, Elizabeth Collier, Ian MacKenzie

Towards Designer Photocatalysts: Structure-Property Relationships in 2,6-Diaryl-pyryliums

10.26434/chemrxiv-2024-ddlz7

Posted

Aug 26, 2024

Jianchuan Liu, Chao Tuo, Wei-Yun Xiao, Ming-Yu Qi, Yusran Yusran, Zitao Wang, Hui Li, Chunsheng Guo, Jialong Song, Shilun Qiu, Yi-Jun Xu, Qianrong Fang

Constructing Donor-Acceptor Covalent Organic Frameworks for Highly Efficient H2O2 Photosynthesis Coupled with Oxidative Organic Transformations

10.26434/chemrxiv-2024-774k6

Posted

Aug 26, 2024

Ágnes Szabados, András Gombás, Péter Surján

Knowles Partitioning at the Multi-reference Level

10.26434/chemrxiv-2024-jp0vj

Posted

Aug 26, 2024

Jonas Rein, Bartosz Górski, Yukun Cheng, Zhen Lei, Frederic Buono, Song Lin

Oxoammonium-Catalyzed Oxidation of N-Substituted Amines

10.26434/chemrxiv-2024-brd62

Posted

Aug 26, 2024

Amelia Carolina Sparavigna

Water in zeolites of natrolite group and its OH-stretching region in Raman spectroscopy

10.26434/chemrxiv-2024-wdv4b

Posted

Aug 26, 2024

Vladimir Mironov, Konstantin Komarov, Jingbai Li, Igor Gerasimov, Hiroya Nakata, Mohsen Mazaheri, Kazuya Ishimura, Woojin Park, Alireza Lashkaripour, Minseok Oh, Miquel Huix-Rotllant, Seunghoon Lee, Cheol Ho Choi

OpenQP: A Quantum Chemical Platform Featuring MRSF-TDDFT with an Emphasis on Open-source Ecosystem

10.26434/chemrxiv-2024-k846p

Posted

Aug 26, 2024

Ravinder Kumar, Veerabhadrarao Kaliginedi, Ravindra Venkatramani

Superposition Rules for Molecular Circuits Embedded in a Single Molecule Bis-Terpyridine Breadboard Junction

10.26434/chemrxiv-2024-pm2rp

Posted

Aug 26, 2024

Steven Fried, Srijit Mukherjee, Yuezhi Mao, Steven Boxer

Environment- and Conformation-Induced Frequency Shifts of C–D Vibrational Stark Probes in NAD(P)H Cofactors

10.26434/chemrxiv-2024-7vg64

Posted

Aug 26, 2024

Jessica Tami, MD Motiur Mazumder, Grace Cook, Shelley Minteer, Anne McNeil

Protocol for Evaluating Anion Exchange Membranes for Nonaqueous Redox Flow Batteries

10.26434/chemrxiv-2024-vqn0q-v3

Posted

Aug 26, 2024

Natalia Kireeva, Aslan Yu. Tsivadze

Rational Screening of Mn(II) Metal-Ligand Complexes for Using as MRI Contrast Agents Using Machine Learning

10.26434/chemrxiv-2023-h76kd-v2

Posted

Aug 26, 2024

Libby Koolik, Álvaro Alvarado, Amy Budahn, Laurel Plummer, Julian Marshall, Joshua Apte

PM2.5 exposure disparities persist despite strict vehicle emissions controls in California

10.26434/chemrxiv-2023-669ws-v2

Posted

Aug 26, 2024

Dinh Hieu Truong, Thi Tu Dinh, Thi My Duyen Trinh, Thi Hong Minh Pham, Minh Quan Pham, Urszula Gawlik-Dziki, Duy Quang Dao

Revisiting the influence of acid-base equilibrium and tautomerism on the free radical scavenging activities of curcumin derivatives in the physiological environment – A mechanistic and kinetic study

10.26434/chemrxiv-2024-0h0hn

Posted

Aug 26, 2024

A Comparative Study of Hydrogen-Rich Gas Production from Gasification of Three Agricultural Feedstocks

Ziyi Yue

10.26434/chemrxiv-2024-wdfdh

Posted

Aug 26, 2024

Jerry Alfred Fereiro, Masaki Tomita, Tatyana Bendikov, Sudipta Bera, Israel Pecht, Mordechai Sheves, David Cahen, Hisao Ishii

Protein Electronic Energy Transport Levels Derived from High-Sensitivity Near-UV and Constant Final State Yield Photoemission Spectroscopy

10.26434/chemrxiv-2024-w97n8

Posted

Aug 26, 2024

Ruijie Yi, Xiaoyong Mo, Hei Tung Yau, Shu-Chih Haw, Edmund Chun Ming Tse

Interlayer Expansion Enables Electrochemical Domino C–N Coupling for Formaldoxime Formation in Aqueous Media

10.26434/chemrxiv-2024-n3rm8

Posted

Aug 26, 2024

Jean-Paul Chapel, Christophe Schatz, Fabrice Cousin, Thierry BUFFETEAU, Martin Fauquignon, Alliny Naves, Flavia Mesquita Cabrini

Surface-induced Self-Assembly of Amphiphilic Block Copolymers into Functional Bilayer Thin Films.

10.26434/chemrxiv-2024-87tgr

Posted

Aug 26, 2024

Jing Ling, Yong Du, W. Peter Wuelfing, Nicole Buist, Yogita Krishnamachari, Hanmi Xi, Allen C. Templeton, Yongchao Su

Molecular Mechanisms for Stabilizing Biologics in the Solid State

10.26434/chemrxiv-2024-948wp

Posted

Aug 26, 2024

Jacob Kirsh, Jacek Kozuch

Hydrogen bond blueshifts in nitrile vibrational spectra are dictated by hydrogen bond geometry and dynamics

10.26434/chemrxiv-2024-rjm5p

Posted

Aug 26, 2024

Henok Abebe, Tesfaye Gemech, Firehun Paulos, Bekele Lemma

ANTI-BACTERIAL ACTIVITY GUIDED PHYTOCHEMICAL INVESTIGATION ON THE ROOT BARK EXTRACT OF RUBIA CORDIFOLIA

10.26434/chemrxiv-2024-1npdm

Posted

Aug 26, 2024

Aida Jaafar, Christian Cristobal, Javier Adrio, Maria Ribagorda, María Jesús Cabrera-Afonso

Visible-Light-Assisted the Metal-Free 1,2-Carboimination of Alkenes to Synthesize Complex 1,6-Amino Alcohols

10.26434/chemrxiv-2024-fsk3r

Posted

Aug 26, 2024

On the specificity of aurintricarboxylic acid toward some phosphatases

Petar M. Mitrasinovic

10.26434/chemrxiv-2024-6lb2g

Posted

Aug 27, 2024

On the potential pharmacophore for the structure-based inhibitor design against phosphatases

Petar M. Mitrasinovic

10.26434/chemrxiv-2024-mvpt6

Posted

Aug 27, 2024

Carsten Streb, Zhengfan Chen, Weiyi Cheng, Kecheng Cao, Jin Meng, Sarra Rahali, Elnaz Ebrahimi, Soressa Abera Chala, Nana Ma, Rongji Liu, Keseven Lakshmanan, Chun-Chi Cheung, Chia-Yu Chang, Haojian Luo, Yongkang Wang, Bing Joe Hwang

A Bifunctional Iron-Nickel Oxygen Reduction / Oxygen Evolution Catalyst for High-Performance Rechargeable Zinc-Air Batteries

10.26434/chemrxiv-2024-d4885

Posted

Aug 27, 2024

Gabriel Onyenso, Jiwar AI-Zawity, Nastaran Farahbakhsh, Annika Schardt, Aydan Yadigarli, Swathi Naidu Vakamulla Raghu, Mareike Müller, Holger Schönherr, Carsten Engelhard, Manuela Killan

Novel Zircaloy nanomaterials with antibacterial activity

10.26434/chemrxiv-2024-jndvt

Posted

Aug 27, 2024

Huachuan Du, Ruomeng Qiu, Xianwen Lou, Stef Jansen, Hiroaki Sai, Yuyang Wang, Albert Markvoort, E.W Meijer, Samuel Stupp

Mapping In Situ the Internal Structure and Dynamics of Supramolecular Homopolymers and Copolymers

10.26434/chemrxiv-2024-v0mrn

Posted

Aug 27, 2024

Dustin Tracy, Sebastian Fernandez-Alberti, Johan Fabian Galindo, Sergei Tretiak, Adrian Roitberg

Nonadiabatic Excited State Molecular Dynamics with explicit solvent: NEXMD-SANDER implementation

10.26434/chemrxiv-2024-tgbjq

Posted

Aug 27, 2024

Conformer-based Multiple-Instance Learning for Predicting Biodegradability Classification

Qi Yao Yim

10.26434/chemrxiv-2024-wbdbn-v2

Posted

Aug 27, 2024

Melanie Kascoutas, Alison Sy-min Chang, Kiana Kawamura, Gabriela Bailey, Parker Morris, Elizabeth Borst, Lilliana Granados, Amanda Cook

Tuneable, In Situ-Generated Nickel-Hydride Alkene Isomerization Catalyst

10.26434/chemrxiv-2024-2t3ll-v2

Posted

Aug 27, 2024

Anders Andreasen, Maria Bonto, Fernando Montero

A framework for optimisation and techno-economic analysis of CO2 pressurisation strategies for pipeline transportation

10.26434/chemrxiv-2024-hpnbt

Posted

Aug 27, 2024

Saswata Dasgupta, Giuseppe Cassone, Francesco Paesani

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

10.26434/chemrxiv-2024-zkz7v-v2

Posted

Aug 27, 2024

Francesco Sciortino, Yaoguang Zhai, Sigbjørn L. Bore, Francesco Paesani

Pinpointing the Location of the Elusive Liquid-Liquid Critical Point in Water

10.26434/chemrxiv-2024-dqqws-v2

Posted

Aug 27, 2024

Charles-Emmanuel Dutoit, Raffaella Soleti, Jean-Marie Doux, Vincent Pelé, Véronique Boireau, Christian Jordy, Simon Pondaven, Hervé Vezin

Innovative L-band electron paramagnetic resonance investigation of solid-state pouch cell batteries

10.26434/chemrxiv-2024-fm55f

Posted

Aug 27, 2024

Saman Bagherpour, Patricia Vázquez, Marta Duch, Juan Pablo Agusil, José Antonio Plaza, Mariano Redondo-Horcajo, Teresa Suárez, Lluïsa Pérez-García

Silicon Oxide Microchips Functionalized with Fluorescent Probes for Quantitative Real-Time Glutathione Sensing in Living Cells

10.26434/chemrxiv-2024-w40xh

Posted

Aug 27, 2024

Roel L. M. Bienenmann, Arun S. Asundi, Martin Lutz, Ritimukta Sarangi, Daniel L. J. Broere

Chloride, Alkoxide or Silicon: The Bridging Ligand Dictates the Spin-state in Dicobalt Expanded Pincer Complexes

10.26434/chemrxiv-2024-zw0sp

Posted

Aug 27, 2024

Andreas Müller, Aleix Comas-Vives, Christophe Copéret

Effect of Particle Size and Alloying with Gallium and Zinc in Copper Nanoparticles from Ab Initio Molecular Dynamics

10.26434/chemrxiv-2024-qmvlw

Posted

Aug 27, 2024

BARAKHA SAXENA, Roshan I. Patel, Anuj Sharma

Visible Light Driven α-Sulfonylation of Ketone-Derived Silyl Enol Ethers via Electron Donor-Acceptor Complex

10.26434/chemrxiv-2024-7f0ts

Posted

Aug 27, 2024

Xuanzhen Han, Wenjie Yue, Zhixin Wang, Hanxiao Xu, Mengjie Yang, Jin Zhu

Iodine(III)-Mediated Photochemical C-H Azolation

10.26434/chemrxiv-2024-ngmr5

Posted

Aug 27, 2024

Alejandro Gómez-García, Daniel A. Acuña Jiménez, William J. Zamora, Haruna L. Barazorda-Ccahuana, Miguel Á. Chávez-Fumagalli, Marilia Valli, Adriano D. Andricopulo, Vanderlan da S. Bolzani, Dionisio A. Olmedo, Pablo N. Solís, Marvin J. Núñez, Johny R. Rodríguez Pérez, Hoover A. Valencia Sánchez, Héctor F. Cortés Hernández, Oscar M. Mosquera Martinez, Jose L. Medina-Franco

Latin American Natural Product Database (LANaPDB): an update

10.26434/chemrxiv-2024-jjdsq

Posted

Aug 27, 2024

Johan Liotier, Leila Issoufou Alfari, Benoît Mahler, Thomas Niehaus, Christophe Dujardin, Simon Guelen, Vincent Schanen, Véronique Dufaud, Jean RAYNAUD, Vincent Monteil

Polyethersulfones upcycling to luminescent materials by aminolysis

10.26434/chemrxiv-2024-vfkz0

Posted

Aug 27, 2024

Inspired Nanomaterials from meteorite [tetrataenite(NiFe)] for advanced materials engineering for catalysis technologies and Beyond

Mamadou Kalan DIALLO

10.26434/chemrxiv-2024-6p4pr

Posted

Aug 28, 2024

Zhe Ji, Srijit Mukherjee, Jacopo Andreo, Anna Sinelshchikova, Francesca Peccati, Stefan Wuttke, Steven Boxer

Electrostatic Atlas of Noncovalent Interactions Built in Metal-Organic Frameworks

10.26434/chemrxiv-2024-xfrjs

Posted

Aug 28, 2024

Manjusha Boda, G Naresh Patwari

Anharmonicity and Vibrational Stark Fields in Phosphinic Acid Dimers

10.26434/chemrxiv-2024-jppwm

Posted

Aug 28, 2024

Shijian Jin, Michael Tyka, Cristian Rodriguez Martinez, Christopher Davis, Christopher Van Arsdale, Antonio Papania-Davis

Negative emission enabled by combining ocean alkalinity enhancement and waste concrete upcycling

10.26434/chemrxiv-2024-47gjl

Posted

Aug 28, 2024

Judith Stirn, Christian Klein

A Novel Synthetic Route Towards Acyloxymethyl Prodrugs of Psilocin and Related Tryptamines

10.26434/chemrxiv-2024-3p62s

Posted

Aug 28, 2024

György Vankó, Andor Vancza, Dániel Buzsáki, Mariann Papp, Gábor Bazsó, Éva G. Bajnóczi, Csilla Bogdán, László Varga, Attila Domján, Zoltán Németh, Éva Kováts, Mátyás Pápai, Tamás Rozgonyi, Tamás Keszthelyi

Rational Design of Transition Metal Based Molecular Spin State Switches: Tuning the High Spin to Low Spin Transition Rate by Ligand Substitution

10.26434/chemrxiv-2024-ll7pm

Posted

Aug 28, 2024

Samik Bose, Ceren Kilinc, Alex Dickson

Markov State Models with Weighted Ensemble Simulation: How to Eliminate the Trajectory Merging Bias

10.26434/chemrxiv-2024-z17mb

Posted

Aug 28, 2024

Lucrezia Caselli, Guanqun Du, Samantha Micciulla, Tanja Traini, Federica Sebastiani, Ragna Guldsmed Diedrichsen, Sebastian Köhler, Maximilian W. A. Skoda, Mariena J.A. van der Plas, Martin Malmsten

Photocatalytic degradation of bacterial lipopolysaccharides by peptide-coated TiO2 nanoparticles

10.26434/chemrxiv-2024-0zz31

Posted

Aug 28, 2024

Samantha Harvey, Jonathan DeStefano, Jiun-Haw Chiu, Daniel Gamelin, Brandi Cossairt

Understanding the Formation of Colloidal Ferrimagnetic CuCr2Se4 Nanocrystals with Strong Room-Temperature Magnetic Circular Dichroism

10.26434/chemrxiv-2024-n2ktf

Posted

Aug 28, 2024

Mohammad Nazeri, Jeffrey Watchorn, Sheldon Mei, Alex Zhang, Christine Allen, Frank Gu

Leveraging Flexible Pipette-based Tool Changes to Transform Liquid Handling Systems into Dual-Function Sample Preparation and Imaging Platforms

10.26434/chemrxiv-2024-f67jg

Posted

Aug 28, 2024

Samuel Lindsay, Wesley Sanchez, Yumin Li

MMAEVe: a Versatile Program for Constructing Systems for Molecular Dynamics Simulations and Visualization

10.26434/chemrxiv-2024-hrt51

Posted

Aug 28, 2024

Jessica Alexandra Ortega Ramos, Mikael Maraschin, Gerardine G. Botte, Joseph A. Gauthier

Theoretical determination of a model molecule for the catalytic upcycling of polyolefins

10.26434/chemrxiv-2024-d2l2g

Posted

Aug 28, 2024

Pedro R. Figueiredo, Armando J.D. Silvestre, Andreia F. Sousa, Alexandra T.P. Carvalho

Reactivity of Pseudozyma antarctica lipase B towards the Synthesis of End-capped Polycaprolactone for Drug Delivery

10.26434/chemrxiv-2024-pzclt-v2

Posted

Aug 28, 2024

Shiyang Zhai, Linda Schäker-Hübner, Maria Hanl, Lukas Jacobi, Dominika Ewa Pieńkowska, Jan Gerhartz, Rabea Voget, Michael Gütschow, Felix Meissner, Radosław P. Nowak, Christian Steinebach, Finn Kristian Hansen

Development and characterization of the first selective class IIb histone deacetylase degraders

10.26434/chemrxiv-2024-ngppg-v2

Posted

Aug 28, 2024

Damian T. Agi, Hani A.E. Hawa, Alexander W. Dowling, Kyle Hawley

Techno-economic Analysis and Optimization of Water-Gas Shift Membrane Reactors for Blue Hydrogen Production

10.26434/chemrxiv-2024-9cjzc-v3

Posted

Aug 28, 2024

Ryan Helmer, Siddhesh Borkar, Aojie Li, Fatima Mahnaz, Jenna Vito, Michelle Bishop, Ashfaq Iftakher, M M Faruque Hasan, Srinivas Rangarajan, Manish Shetty

Tandem methanolysis and catalytic transfer hydrogenolysis of polyethylene terephthalate to p-xylene over Cu/ZnZrOx catalysts

10.26434/chemrxiv-2024-fdgq5

Posted

Aug 28, 2024

LMM Spectrometric Determination of an Organic Compound

Kevin Kawchak

10.26434/chemrxiv-2024-qtnkj

Posted

Aug 28, 2024

Moein Khakzad, Amirhossein Shafieizad, M. Josefina Arellano-Jimenez, Mohammadreza Mahmoudi, Jagannathan Rajagopalan, Majid Minary-Jolandan

Quality Assessment of Metal Traces Manufactured by Localized Electrochemical Deposition Printing and Electroless Plating

10.26434/chemrxiv-2024-9jpn4

Posted

Aug 28, 2024

Lauren Way, Catalin Spataru, Reese Jones, Dallas Trinkle, Andrew Rowberg, Joel Varley, Robert Wexler, Christopher Smyth, Tyra Douglas, Sean Bishop, Elliot Fuller, Anthony McDaniel, Stephan Lany, Matthew Witman

Defect diffusion graph neural networks for materials discovery in high-temperature, clean energy applications

10.26434/chemrxiv-2024-wrp5z

Posted

Aug 28, 2024

Charles Cardot, Joshua Kas, John Rehr, Jared Abramson, Gerald Seidler

Prediction and Measurement of Resonant and Nonresonant Shake Effects in the Core-level X-ray Emission Spectra of 3d^0 Transition Metal Compounds

10.26434/chemrxiv-2024-vcd0w

Posted

Aug 28, 2024

Arun Asundi, Roel Bienenmann, Daniel Broere, Ritimukta Sarangi

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

10.26434/chemrxiv-2024-dmm7x

Posted

Aug 28, 2024

Meng Jia, Troy Sorensen, Dorit Hammerling

Optimizing continuous monitoring sensor placement on oil and gas sites

10.26434/chemrxiv-2024-5qcnw

Posted

Aug 28, 2024

Dara Curran, Helge Müller-Bunz, Kirill Nikitin, Peter Byrne

Direct Synthesis of Ethers from Alcohols & Aldehydes Enabled by an Oxocarbenium Ion Interception Strategy

10.26434/chemrxiv-2024-b2n7q

Posted

Aug 28, 2024

Griffin Barnes, Nicholas Magann, Daniele Perrotta, Fabian Hörmann, Sebastian Fernandez, Pratap Vydyam, Jae-Yeon Choi, Jacques Prudhomme, Armund Neal, Karine Le Roch, Choukri Ben Mamoun, Christopher Vanderwal

A Divergent Synthesis of Numerous Pyrroloiminoquinone Alkaloids Identifies Promising Antiprotozoal Agents

10.26434/chemrxiv-2024-9tvnq

Posted

Aug 28, 2024

Chenjia Yin, Zi-Ang Yan, Honglong Hu, Ping Jiang, Zhuoran Xu, He Tian, Xiang Ma

A Universal Strategy for Multi-Color Organic Circularly Polarized Afterglow Materials with High Dissymmetry Factor

10.26434/chemrxiv-2024-x6b9h

Posted

Aug 28, 2024

Houman Heidarabadi, Melina Graner, Holger Hesse

BattProDeep: A Deep Learning-Based Tool for Probabilistic Battery Aging Prediction

10.26434/chemrxiv-2024-5bh40-v2

Posted

Aug 28, 2024

Davide Mazzali, Gabriela Rath, Alexander Röntgen, Vaidehi Roy Chowdhury, Michele Vendruscolo, Marina Resmini

Sustainable and Surfactant-Free Synthesis of Negatively Charged Acrylamide Nanogels for Biomedical Applications

10.26434/chemrxiv-2024-pr0mc-v2

Posted

Aug 28, 2024

Ping Jiang, Bingbing Ding, Jiayi Yao, Lei Zhou, Zhenyi He, Zizhao Huang, Chenjia Yin, He Tian, Xiang Ma

Tunable High-Temperature Afterglow through Recombination of Thermally Released Excitons

10.26434/chemrxiv-2024-vd18g

Posted

Aug 28, 2024

Pankaj Chauhan, Jaswant Kumar, Deepak Sharma, Yaseen Hussain, Solaim Solaim, Muskan Muskan, Avtar Changotra

Probing Diazo Compounds for Electro-Cascade Thiolation/Cyclization/Reduction Sequence

10.26434/chemrxiv-2024-m4c1v

Posted

Aug 28, 2024

Maria Cairoli, Anne Ottenbros, Sin Yong Teng, Steef Hanssen, Mark Schoot, Christiaan Kapper, Rosalie van Zelm, Lutgarde Buydens, Mark Huijbregts, Jeroen Jansen

From chemical fingerprints to environmental footprints: Advancing feed production through near-infrared spectroscopy

10.26434/chemrxiv-2024-1dr51

Posted

Aug 28, 2024

Artem Glushak, Evgeny Tararushkin, Grigory Smirnov

A classical force field for selenium oxyanions in aqueous solutions and minerals

10.26434/chemrxiv-2024-dwwwj

Posted

Aug 28, 2024

Yi-Xuan Cao, Anne-Sophie Chauvin, Shuo Tong, Layth Alama, Nicolai Cramer

Accessing Carbon, Boron and Germanium Spiro Stereocenters in a Unified Catalytic Enantioselective Approach

10.26434/chemrxiv-2024-3w4p4

Posted

Aug 28, 2024

Shreya Sinha, Bruno Mladineo, Ivor Lončarić, Peter Saalfrank

Multi-dimensional neural network interatomic potentials for CO on NaCl(100)

10.26434/chemrxiv-2024-nxd7d

Posted

Aug 28, 2024

Ravi Kumar Verma, Wan Lin Yeo, Elaine Tiong, Ee Lui Ang, Yee Hwee Lim, Fong Tian Wong, Hao Fan

Unveiling the molecular basis of selective fluorination: computation-guided identification, characterization, and engineering of SAM-dependent fluorinases

10.26434/chemrxiv-2024-lvzf7

Posted

Aug 28, 2024

Thaís Rodrigues Arroio, Jan Philipp Nau, Kamil Hofman, Christoph Förster, Stephanie L. Faber, Sabine Becker, Katja Heinze, Giuliano Cesar Clososki, Georg Manolikakes

Generation of sulfamoyl radicals via visible-light mediated fixation of sulfur dioxide as novel approach for the synthesis of sulfonamides

10.26434/chemrxiv-2024-3f38r

Posted

Aug 28, 2024

Taehee Kim, Eric Meindl, Frank McDonald

Non-traditional synthesis of disaccharides via acyclic vinylic ether intermediates: Catalytic C-O cross-coupling as the enabling link

10.26434/chemrxiv-2024-rz1fh

Posted

Aug 28, 2024

Soumyadip Mondal, Huyen T.K. Nguyen, Robert Hauschild, Stefan Freunberger

Individual Marcus-type kinetics controls singlet and triplet oxygen evolution from superoxide

10.26434/chemrxiv-2024-3vrzz

Posted

Aug 28, 2024

Domenico Grammatico, Janine Lichtenberger, Christian M. Pichler, Matthias Kogler, Theodoros Dimopoulos, Helena Kern

Thin film Ag electrodes fabrication for sustainable and high-efficiency electroreduction of CO2 to CO

10.26434/chemrxiv-2024-q7lwd-v3

Posted

Aug 28, 2024

Zhiling Zheng, Federico Florit, Brooke Jin, Haoyang Wu, Shih-Cheng Li, Kakasaheb Y. Nandiwale, Chase A. Salazar, Jason G. Mustakis, William H. Green, Klavs F Jensen

Integrating Machine Learning and Large Language Models to Advance Exploration of Electrochemical Reactions

10.26434/chemrxiv-2024-pk105-v2

Posted

Aug 28, 2024

Gregory Arzoumanidis, Michail Paraskevas

C6 to C17 Organic Products from Artificial Photosynthesis Catalyzed by 2-Phenyl Indole (PI) Titanium Tetrachloride Complex (PI)2TiCl4. The Synergism of Hydroxyl Radicals.

10.26434/chemrxiv-2024-ng990

Posted

Aug 29, 2024

Shuai Wang, Jeremy Hilgar, Arnold Rheingold, Jeffrey Rinehart, Joshua Figueroa

Reversible Dinitrogen Binding by an Intermediate Spin Monovalent Chromium Complex

10.26434/chemrxiv-2024-xzx5t

Posted

Aug 29, 2024

Silin Song, Shuo Wang, Ziqiang Wang, Hao Sun, Xianjin Wang, Chen Zhu

Switchable Radical Polymerization of α-Olefins via Remote Hydrogen Atom or Group Transfer

10.26434/chemrxiv-2024-ltt5r

Posted

Aug 29, 2024

Xiaonan Li, Lin Liu, Luyang Jia, Zhe Lian, Jing He, Shengzhu Guo, Ying Wang, Xuebo Chen, Hua Jiang

Quinone-Based Acceptor Engineering of Donor-Acceptor Cycloparaphenylenes via Post-Synthesis for Achieving White-Light Emission in Single-Molecule

10.26434/chemrxiv-2024-gzgqj

Posted

Aug 29, 2024

Aviad Schori, Elisa Biasin, Ambar Banerjee, Sébastien Boutet, Philip H. Bucksbaum, Sergio Carbajo, Kelly J. Gaffney, James Glownia, Robert Hartsock, Kathryn Ledbetter, Andreas Kaldun, Jason E. Koglin, Kristjan Kunnus, Thomas J. Lane, Mengning Liang, Michael P. Minitti, Jordan T. O’Neal, Robert M. Parrish, Frederic Poitevin, Jennifer M. Ruddock, Silke Nelson, Brian Stankus, Peter M. Weber, Thomas J.A. Wolf, Michael Odelius, Adi Natan

Real-space Observation of a Transition Metal Complex Dissociation and Energy Redistribution

10.26434/chemrxiv-2024-pdfj1

Posted

Aug 29, 2024

Debjyoti Bhattacharya, Harrison Cassady, Michael Hickner, Wesley Reinhart

Large Language Models as Molecular Design Engines

10.26434/chemrxiv-2024-n0l8q-v3

Posted

Aug 29, 2024

Naveen Malik, Linda J. W. Shimon, Lothar Houben, Anna Kossoy, Iddo Pinkas, Ifat Kaplan-Ashiri, Tatyana Bendikov, Michal Lahav, Milko E. van der Boom

Morphological Evolution of Metal-Organic Frameworks into Hedrite, Sheaf and Spherulite Superstructures with Localized Different Coloration

10.26434/chemrxiv-2024-sbk3g-v2

Posted

Aug 29, 2024

‪Miglė Jakštaitė, Tao Zhou, Frank Nelissen, Wilhelm T.S. Huck, Bob van Sluijs

Active learning maps the emergent dynamics of enzymatic reaction networks.

10.26434/chemrxiv-2024-vxfkz

Posted

Aug 29, 2024

Laszlo Szabo, Mizuki Inoue, Yurina Sekine, Ryuhei Motokawa, Yusuke Matsumoto, Thi Thi Nge, Edhuan Ismail, Izumi Ichinose, Tatsuhiko Yamada

Nanoconfinement-driven energy-efficient CO2 capture and release at high pressures on a unique large-pore mesoporous carbon

10.26434/chemrxiv-2024-dq8s8-v2

Posted

Aug 29, 2024

Deiaa M. Harraz, Kunal Lodaya, Bryan Y. Tang, Yogesh Surendranath

Electrochemical Phase Interconversion Enables Homogeneous-Heterogeneous Bifunctionality in Pd-Catalyzed Vinyl Acetate Synthesis

10.26434/chemrxiv-2024-1hvg3-v2

Posted

Aug 29, 2024

Stephen Goldup, Zhi-Hui Zhang, Theerapoom Boonprab, Mandeep Kaur Chahal, Graham Tizzard

A Trapped Dinuclear-Cu Intermediate of the CuAAC “Click” Reaction that Behaves as a Mechanical Crypt for Copper

10.26434/chemrxiv-2024-h8m4l

Posted

Aug 29, 2024

Bhaswati Paul, Sandipan Ghorai, Jayanta Samanta, Ramalingam Natarajan

A Metal-“Organic Cage” Framework for the Removal of Polycyclic Aromatic Hydrocarbons from Water

10.26434/chemrxiv-2024-qsvk5

Posted

Aug 29, 2024

Heizo Kimura, Takafumi Yatabe, Kazuya Yamaguchi

Au-Catalyzed Unusual Aerobic Dehydrogenative Aromatization to m-Phenylenediamine Derivatives via Product Selectivity Control

10.26434/chemrxiv-2024-vs03b

Posted

Aug 29, 2024

Takuro Matsuoka, Ryosuke Takasaki, Hiroki Akiba, Kosuke Ogata, Akira Hattori, Norihito Arichi, Hideaki Kakeya, Sho Yamasaki, Yasushi Ishihama, Hiroaki Ohno, Shinsuke Inuki

Visible light-mediated photocatalytic coupling between tetrazoles and carboxylic acids for protein and cell labelling

10.26434/chemrxiv-2024-cr9sz

Posted

Aug 29, 2024

Ishita Kamboj, Seongbak Moon, Hannah Teeters, Veronica Augustyn

Competition between dissolution vs. ion exchange during low temperature synthesis of LiCoO2 on carbon scaffolds

10.26434/chemrxiv-2024-ntqw9

Posted

Aug 29, 2024

Li-Qin She, Dao-Ming Wang, Yichen Wu, Peng Wang

Ligand-Enabled Ni-Catalyzed Dicarbofunctionalization of Alkenyl Alcohols

10.26434/chemrxiv-2024-hrv2f

Posted

Aug 29, 2024

Zi-Ang Yan, Chenjia Yin, He Tian, Xiang Ma

Near-Infrared Room-Temperature Phosphorescence from Mono-cyclic Luminophores

10.26434/chemrxiv-2024-xdx2c

Posted

Aug 29, 2024

Tianying Liu, Pan Wang, Wei Li, David Wang, Damith Lekamlage, Boqiang Chen, Frances Houle, Matthias Waegele, Dunwei Wang

Temperature-Dependent Water Oxidation Kinetics: Implications and Insights

10.26434/chemrxiv-2024-j5q6g

Posted

Aug 29, 2024

Amanz Azaden, Prajna Bhatt, Yuhan Liu, Jiewen Wei, Saif Haque, Robert Palgrave

Towards reliable oxidation state analysis of tin halide perovskites with XPS

10.26434/chemrxiv-2024-zmn02

Posted

Aug 29, 2024

Michael Gunawan, Owen Bowdler, Shujie Zhou, Xueqing Fang, Qi Zhang, Yasuhiro Sakamoto, Kaiwen Sun, Denny Gunawan, Shery Chang, Rose Amal, Nagarajan Valanoor, Jason Scott, Judy N. Hart, Cui Ying Toe

Ferroelectric Polarization-Induced Performance Enhancements in BiFeO3-Based Photoanodes for Photoelectrochemical Water Splitting

10.26434/chemrxiv-2024-lh925-v2

Posted

Aug 29, 2024

Health Implications of Hydraulic Fracturing of Water

Alisha Bhatia

10.26434/chemrxiv-2024-l063v-v2

Posted

Aug 29, 2024

Alexander Power, Matthew Gardner, Rachael Andrews, Gyles Cozier, Ranjeet Kumar, Tom Freeman, Ian Blagbrough, Jennifer Scott, Anca Frinculescu, Trevor Shine, Gillian Taylor, Caitlyn Norman, Herve Menard, Niamh Nic Daeid, Oliver Sutcliffe, Stephen Husbands, Richard Bowman, Tom Haines, Christopher Pudney

A field-portable technology for illicit drug discrimination via deep learning of hybridized reflectance/fluorescence spectro-scopic fingerprints

10.26434/chemrxiv-2024-f5tq3-v2

Posted

Aug 29, 2024

Jiangbo Wu, Zhaoyi Gu, Justin A. Modica, Sijia Chen, Milan Mrksich, Gregory Voth

Megamolecule Self-Assembly Networks: A Combined Computational and Experimental Design Strategy

10.26434/chemrxiv-2024-fvl09

Posted

Aug 29, 2024

Ahmet Yesilcimen, Satish Gandhesiri, Tara L. Travaline, Alex J. Callahan, Olena S. Tokareva, Andrei Loas, John H. McGee, Bradley L. Pentelute

Chemical Synthesis, Refolding, and Characterization of Mirror-Image Cyclophilin A

10.26434/chemrxiv-2024-d87l9

Posted

Aug 29, 2024

Norman Chiu, Jennifer Simpson, Frank Morales Shnaider, Renata Fleming, Bakhos Tannous

Epitranscriptome-wide Approach for Identifying Specific Writer of RNA Modification as Knockdown Target for Resensitizing Glioblastoma Cells to Temozolomide Treatment

10.26434/chemrxiv-2024-qn5qs

Posted

Aug 29, 2024

Katelyn M. Ripley, Fikile R. Brushett

Modeling and Comparative Analysis of CO2 Absorption Columns in Electrochemical and Thermochemical Carbon Capture Systems

10.26434/chemrxiv-2024-x7xkz-v2

Posted

Aug 30, 2024

Matyas Ripszam, Tobias Bruderer, Federico Vivaldi, Serena Reale, Fabio Di Francesco

Selection or removal of compounds from complex samples by peak isolation using an enhanced GCxGC configuration

10.26434/chemrxiv-2023-c0svs-v2

Posted

Aug 30, 2024

Christopher Mallia, Fikile Brushett

Phenomenological observations of quinone-mediated zinc oxidation in an alkaline environment

10.26434/chemrxiv-2024-ndzhn-v2

Posted

Aug 30, 2024

Cory Sims, Ethan Chandler, Herenia Espitia Armenta, Nai-hsuan Hu, Joseph Furgal

Effects of Functionalization on Photo-Actuatable Octa(dimethylsiloxy)silsesquioxane-Azobenzene Network Gels and their Substance Loading and Unloading Efficiencies

10.26434/chemrxiv-2024-7gp9m-v3

Posted

Aug 30, 2024

Kateřina Storchmannová, Martin Balouch, Jakub Juračka, František Štěpánek, Karel Berka

Meta-analysis of permeability literature data shows possibilities and limitations of popular methods

10.26434/chemrxiv-2024-ndc8k-v2

Posted

Aug 30, 2024

Dimitri Abrahamsson, Lelouda-Athanasia Koronaiou, Trevor Johnson, Dimitra Lambropoulou

Modeling the ionization efficiency of small molecules in positive electrospray ionization

10.26434/chemrxiv-2024-hjzcr-v2

Posted

Aug 30, 2024

Esteban Bautista, Eduardo Estrada, Jacob Deyell, Melody Sun, Albert R. La Spada, Seunghyun Sim

Polymeric nanoantibiotics based on two orthogonal binding motifs coalesce with bacterial matter

10.26434/chemrxiv-2024-k1wxk

Posted

Aug 30, 2024

Quintashia D. Wilson, Helen H. Lin, Eric Y. Lin, Lin-Jiun Chen, Ellen M. Sletten

Flavylium merocyanine dyes: Exploiting the cyanine state for intrinsic labeling of the endoplasmic reticulum

10.26434/chemrxiv-2024-c77hn

Posted

Aug 30, 2024

Ayumi Osawa, Kento Uemura, Shuji Murakami, Yoshiaki Nakao

Photocatalytic Denitrative Alkenylation of Nitroalkanes

10.26434/chemrxiv-2024-qdxdv

Posted

Aug 30, 2024

Yoshifumi Toyama, Akiko Yagi, Kenichiro Itami, Hideto Ito

Birch Reductive Arylation by Mechanochemical Anionic Activation of Polycyclic Aromatic Compounds

10.26434/chemrxiv-2024-ts4vf

Posted

Aug 30, 2024

Fumiyasu Nozaki, Jinkwang Hwang, Martin Hoffmann Petersen, Jin Hyun Chang, Juan María García-Lastra, Kazuhiko Matsumoto

Oxygen-Powered Sustainable FePO4 Preparation Routines for Sodium Metal Batteries with Li Acetate Recovery

10.26434/chemrxiv-2024-rntf7

Posted

Aug 30, 2024

Grace Kunkel, Joseph Treacy, Magdalena Polite, Hayden Montgomery, Evan Doud, Kendall Houk, Alexander Spokoyny, Heather Maynard

Heterotelechelic Organometallic PEG Reagents Enable Modular Access to Complex Bioconjugates

10.26434/chemrxiv-2024-7wsd1

Posted

Aug 30, 2024

Xuan Liu, Hongxiang Li, Huimin Zhao

Chemoenzymatic synthesis planning by evaluating the synthetic potential in biocatalysis and chemocatalysis

10.26434/chemrxiv-2024-hnl71

Posted

Aug 30, 2024

Anastasia Filippova, Maria Syzgantseva, Alexander Galitsin, Olga Syzgantseva

DFT Study of the Arbuzov Reaction Mechanism between Ethyl Halogenides and Trimethoxyphosphine

10.26434/chemrxiv-2024-xtcbp

Posted

Aug 30, 2024

Andrew Greener, Stephen P. Argent, Coby Clarke, Miriam L. O'Duill

Structure and thermal stability of phosphorus-iodonium ylids

10.26434/chemrxiv-2024-4xgd6

Posted

Aug 30, 2024

Prahlad Roy Chowdhury, Basudha Deb, Monali Kawade, Amit Kumar Paul, G Naresh Patwari

Local dynamics control the C–CX3 (X = H and F) bond photodissociation in acetylacetones

10.26434/chemrxiv-2024-ldpx6

Posted

Aug 30, 2024

Jessica Lanini, Minh Tam Davide Huynh, Gaetano Scebba, Nadine Schneider, Raquel Rodríguez-Pérez

UNIQUE: A Framework for Uncertainty Quantification Benchmarking

10.26434/chemrxiv-2024-fmbgk

Posted

Aug 30, 2024

Ari F. Fischer, Teseer Bahry, Zhangyue Xie, Roberto Batista da Silva Junior, Kaicheng Qian, Renhong Li, James Kwan, François Jerome, Sabine Valange, Wen Liu, Prince N. Amaniampong, Tej S. Choksi

The Roles of Hydroxyl Radicals and Superoxide in Oxidizing Aqueous Benzyl Alcohol under Ultrasound Irradiation.

10.26434/chemrxiv-2024-b33q8

Posted

Aug 30, 2024

Sarah Patrick, James Bull, Philip Miller, Mark Crimmin

A Continuous Flow Process for the Defluorosilylation of HFC-23 and HFO-1234yf

10.26434/chemrxiv-2024-mkm39

Posted

Aug 30, 2024

Stefano Toso, Derek Dardzinski, Liberato Manna, Noa Marom

Fast Prediction of Ionic Epitaxial Interfaces with Ogre Demonstrated for Colloidal Heterostructures of Lead Halide Perovskites

10.26434/chemrxiv-2024-hwthh

Posted

Aug 30, 2024

Hiruni Jayasekera, Farhana Afrin Mohona, Michael Marty

Membrane Proteins: Challenging Biotherapeutic Targets

10.26434/chemrxiv-2024-dz7rf

Posted

Aug 30, 2024

Patricia Quispe, Leandro Martínez Heredia, Ignacio León, Martin Lavecchia

Drug interaction profiles classification: Sørensen–Dice coefficient based on MM/GBSA energies to explore focal adhesion kinase inhibitors

10.26434/chemrxiv-2024-jzk7n

Posted

Aug 30, 2024

Violeta Iosub, Emily Lovell, Shaun MacLean, Scott McIndoe

Ask away! Empowering students to ask anonymous in-class questions

10.26434/chemrxiv-2024-gwxrs

Posted

Aug 30, 2024

Daniel King, Bhavnesh Jangid, Matthew Hermes, Laura Gagliardi

Bridging the Gap Between Molecules and Materials in Quantum Chemistry with Localized Active Spaces

10.26434/chemrxiv-2024-rhgvg

Posted

Aug 30, 2024

Emily Mikeska, Davis Curry, Richard Wilson, James Blakemore

Electroanalytical Characterization of Np(VI)/Np(V) Redox in a Pentadentate Ligand Environment and Stabilization of Np(V) by Hydrogen Bonding

10.26434/chemrxiv-2024-cpkqj

Posted

Aug 30, 2024

A Model of Electrochemical Kinetics from Statistical Mechanics

Benedikt Axel Brandes

10.26434/chemrxiv-2024-6sxgg

Posted

Aug 30, 2024

Xiuting Wei, Wenbo Ning, Caitlin A. McCadden, Tyler A. Alsup, Zining Li, Diana P. Łomowska-Keehner, Jordan Nafie, Tracy Qu, Melvin Osei Opoku, Glen R. Gillia, Baofu Xu, Daniel G. Icenhour, Jeffrey D. Rudolf

Exploring and expanding the natural chemical space of bacterial diterpenes

10.26434/chemrxiv-2024-22fhw

Posted

Aug 30, 2024

Pallav Sengupta, PRIYADARSHI SATPATI

Selective Inhibitor Design Against Thymidylate Synthase of Mycobacterium tuberculosis using Alchemical Simulations

10.26434/chemrxiv-2024-m4lxq

Posted

Aug 30, 2024

The relationship between molecular structure and surface activity of ionic surfactants

Chi Phan

10.26434/chemrxiv-2024-zl4xd

Posted

Aug 30, 2024

Fangchen Hu, Yuwei Zhang, Pengfei Li, Ruibo Wu, Fei Xia

Developing Force Fields for Accurate Mg2+ and Triphosphate Interactions in ATP∙Mg2+ and GTP∙Mg2+ Complexes

10.26434/chemrxiv-2024-wfqmg-v2

Posted

Aug 30, 2024

Kenta Iitani, Rintaro Miura, Jihu Lim, Ryotaro Ishida, Kenta Ichikawa, Koji Toma, Kohji Mitsubayashi

NADH biofluoro-shifting to red light toward multi-wavelength imaging application of VOCs