Archive | 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

Leonardo José Duarte, Claudio M. Nunes, Rui Fausto, Ataualpa A. C. Braga

A protocol for the investigation of the IVR problem: The isomerization of HONO as a case of study

10.26434/chemrxiv-2024-k505r

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

James Godwin, Hojae Yi, Kendhl Seabright, David Harper, Stephen Chmely

Optimization of Cosolvent Enhanced Lignocellulosic Fractionation for Isolating Switchgrass Lignin with Distinct Structural Features Using Response Surface Methodology

10.26434/chemrxiv-2024-qbjg2-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

Art

Ash Eliza Smith, Julia McQuillan, Lisa PytlikZillig, Sam Bendix

Biodesign in the Middle: The Center is an Edge

10.33774/coe-2024-67dn1-v2

Posted

Aug 01, 2024

Film, Media, Mass Communication

Video

“Until then, I thought it was a cancer that would kill me. Now I wondered whether resistant infection might be a more imminent threat.” Laila, 32, with advanced bowel cancer, speaking in the 'mini-film' False Peak on her experience of a drug resistant sepsis that delayed her cancer therapy.

Becky McCall, Laura Shallcross, Michael Wilson

Posted

Aug 01, 2024

10.33774/coe-2024-ftd9z

Psychiatry

Abstract

The Ketogenic Diet as a Means of Treating Type 1 Bipolar Disorder

Dorothy Herson

Posted

Aug 01, 2024

10.33774/coe-2024-505tp

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

Trupti Mohanty, Hasan M. Sayeed, Chitrasen Mohanty, Taylor D. Sparks

Comprehensive Insights into Global Mineral Commodities: Analysis, Visualization and Intelligent Assistance

10.26434/chemrxiv-2024-vg302

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

Jose L. Medina-Franco, Edgar López-López, Johny R. Rodríguez-Pérez, Héctor F. Cortés-Hernández, Samuel Homberg

Exploring combinations in chemoinformatics: Toward a multidisciplinary view

10.26434/chemrxiv-2024-fcwnc

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

Kazuhiro TAKEDA, Naoya OHTSUKA, Toshiyasu SUZUKI, Norie MOMIYAMA

Powerful and Reliable Prediction using Latent Variables of Experimentally Unobservable Reactions in Organic Synthesis

10.26434/chemrxiv-2023-bvvdb-v6

Posted

Aug 02, 2024

Domenico Grammatico, Janine Lichtenberger, Christian M. Pichler, Matthias Kogler, Theodoros Dimopoulos

Thin film Ag electrodes fabrication for sustainable and high-efficiency electroreduction of CO2 to CO

10.26434/chemrxiv-2024-q7lwd-v2

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

Keerthi Radhakrishnan, David Beyer, Christian Holm

How Charge Regulation Affect Protein Uptake in Weak Polyelectrolyte Brushes

10.26434/chemrxiv-2024-b10lj

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

David Beyer, Pablo M. Blanco, Jonas Landsgesell, Peter Kosovan, Christian Holm

How to Correct Systematic Errors in Constant-pH Ensemble Simulations

10.26434/chemrxiv-2024-d4dbh

Posted

Aug 02, 2024

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

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

10.26434/chemrxiv-2024-0xd0x

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

Lukas Lätsch, Christoph J. Kaul, Alexander V. Yakimov, Rhaínna McEntee, Trees De Baerdemaeker, Andrei-Nicolae Parvulescu, Karsten Seidel, J. Henrique Teles, Christophe Copéret

Nature of Reactive Sites in TS-1 from 15N solid-state NMR and Ti K-edge X-Ray Absorption Spectroscopic Signatures upon Pyridine Adsorption

10.26434/chemrxiv-2024-p93db

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

Gilian Thomas, Odhran Cruise, Daelin Peel-Smith, Nahiane Pipaon Fernandez, Charles Killeen, David Leitch

Easily Accessible and Solution-Stable Ni(0) Precatalysts for High-Throughput Experimentation

10.26434/chemrxiv-2024-qpdc6

Posted

Aug 02, 2024

Management

Burnout Among Critical Care Respiratory Therapists A Cross-Sectional Study

Shawn Patterson

Posted

Aug 02, 2024

10.33774/coe-2024-x93wp

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

Fermat' s Last Theorem

Taha Muhammad

10.33774/coe-2024-4sxmw-v2

Posted

Aug 02, 2024

Computer Science

Ishaan Ghosh, Srivarun Kankanala

GENIE: Genetic Evaluation and Naive Inference for Early Diagnosis of Fabry Disease

Earth and Environmental Sciences

Posted

Aug 02, 2024

10.33774/coe-2024-hfz8p

The Indian Water Industry: Rising Scarcity, Scope & the Need for Innovative Solutions – Atmospheric Water Generation

Urja Watal

Posted

Aug 02, 2024

10.33774/coe-2024-dvsf8

Non trivial zeros of the generalized Zeta function

Walid OUKIL

10.33774/coe-2023-sb63n-v8

Posted

Aug 02, 2024

Physics and Astronomy

A Derivation of Maxwell's Equations from First Principles

Tim Coker

Posted

Aug 02, 2024

10.33774/coe-2024-w9tsh

Protocol/Methodology

Exploring Stochastic Mean Curvature Flow Using Ito Calculus

Roman Bahadursingh

Posted

Aug 02, 2024

10.33774/coe-2024-nb8vg

An attempt to prove Riemann

Arshed Basheer

Posted

Aug 02, 2024

10.33774/coe-2024-m22tp

Suggested proof for the Collatz conjecture

Saleh Omran

10.33774/coe-2024-4j36x-v2

Posted

Aug 02, 2024

The Euler product equal to the Riemann zeta function is false

Chinnaraji Annamalai

10.33774/coe-2024-vrsgq-v2

Posted

Aug 02, 2024

The main reason why the Euler product is not equal to the Riemann Zeta function

Chinnaraji Annamalai

Posted

Aug 02, 2024

10.33774/coe-2024-k3jt7

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

Wei Zhou, Colin Hansen, Weicheng Chao, Enzo Brack, Scott Docherty, Christian Ehinger, Yuhao Wang, Chunliang Wang, Christophe Copéret

Gallium Switches the Selectivity of Classical Methanation Catalysts to Produce Methanol from CO2

10.26434/chemrxiv-2024-6b14l-v2

Posted

Aug 05, 2024

Blake Simpkins, Michael Michon

Controlling and Probing Molecular Polaritons

10.26434/chemrxiv-2023-c3cqb-v2

Posted

Aug 05, 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

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

Psychiatry

Mirim Shin, Jacob Crouse, Alissa Nichles, Natalia Zmicerevska, Christine Song, Minji Park, Daniel Froggatt, Connie Janiszewski, Karina Chan, Dagmar Koethe, Blake Hamilton, Joanne Carpenter, Frank Iorfino, Sarah Mckenna, Elizabeth Scott, Ian Hickie

The case for monitoring metabolic and inflammatory elevated risk groups in young people with emerging mental disorders

Posted

Aug 05, 2024

10.33774/coe-2024-4g922

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

Hang Zhang, Shawn Maguire, Cherish Nie, Rodney Priestley, Paul Chirik, Richard Register, Emily Davidson, Michael Webb

Elucidating Rotator Phases in Chemically Recyclable Oligocyclobutanes

10.26434/chemrxiv-2024-s1dj5

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

Samuel Ambo Dennis, Mathew Gideon, Kuzmin Anton

Rising Threats of Antimicrobial Resistance (AMR) In Herbal Therapies: A Comparative Analysis of Home-Prepared and Commercial Remedies for Typhoid, Malaria and Stomach Ulcer

10.26434/chemrxiv-2024-vlm2n-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

Wenqi Guo, Yiyang Du, Mohamed Shehata

3D2SMILES: Translating Physical Molecular Models into Digital DeepSMILES Notations Using Deep Learning

10.26434/chemrxiv-2024-zvcb4

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

Politics and International Relations

Civic Involvement and Party Membership in New Democracies: Natural Experimental Evidence from Indonesia

Jeremy Siow

Posted

Aug 05, 2024

10.33774/apsa-2024-xcz7n

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

Mikołaj Martyka, Lina Zhang, Fuchun Ge, Yi-Fan Hou, Joanna Jankowska, Mario Barbatti, Pavlo O. Dral

Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning

10.26434/chemrxiv-2024-dtc1w

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

Katerina Tomisova, Veronika Jarosova, Petr Marsik, Anna Mascellani Bergo, Ondrej Cinek, Lucie Hlinakova, Pavel Kloucek, Vaclav Janousek, Kateřina Valentová, Jaroslav Havlik

Mutual Interactions of Silymarin and Colon Microbiota in Healthy Young and Healthy Elder Subjects

10.26434/chemrxiv-2024-4drz1-v4

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

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

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

Politics and International Relations

Dino Christenson, Lucas Boschelli

Deal or No Deal: Voting on Multiple Provision Ballot Measures

Posted

Aug 06, 2024

10.33774/apsa-2024-pr4th

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

Houman Heidarabadi, Melina Graner, Holger Hesse

BattProDeep: A Deep Learning-Based Tool for Probabilistic Battery Aging Prediction

10.26434/chemrxiv-2024-5bh40

Posted

Aug 07, 2024

Tsubasa Kinugawa, Seishu Mitsusada, Naoki Orito, Takashi Matsuo

Synthesis and Reactivity of Olefin Metathesis-Catalyzing Ruthenium Complexes with a Selenoether Moiety in the Benzylidene Ligand

10.26434/chemrxiv-2024-z2k6b

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

Milton Assuncao, Pierluigi Cesana, Yasuhide Fukumoto, Graeme Hocking, Michael Vynnycky, Doireann O'Kiely

Optimal design of observation holes on strainers for groundwater measurements

Posted

Aug 07, 2024

10.33774/miir-2024-1f491

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

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-v2

Posted

Aug 07, 2024

Jialin Xu, Yuxuan Niu, Bo-lin Lin

Ring-Opening Polymerization of a CO2-derived Tri-Substituted Six-Membered Lactone

10.26434/chemrxiv-2024-sctzb

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

Quinn Gallagher, Michael Webb

Data Efficiency of Classification Strategies for Chemical and Materials Design

10.26434/chemrxiv-2024-1sspf

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

Education

USE OF ONLINE DATABASE AMONG FACULTY IN KERALA FOREST RESEARCH INSTITUTE, PEECHI, THRISSUR.

GOKUL G S, Yamuna P B

Posted

Aug 07, 2024

10.33774/coe-2024-d0ncb

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

Jonathan Zheng, Ivo Leito, William Green

Widespread misinterpretation of pKa terminology and its consequences

10.26434/chemrxiv-2024-msd0q-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