Archive | ChemRxiv | Cambridge Open Engage

10.26434/chemrxiv-2023-rdtfc

Posted

Mar 01, 2023

Anita K. Nivedha, Mihai Burai-Patrascu, Ophélie Rostaing, Prakash Chukka, Bimaldeep Singh, Matej Janezic, Antoine Moitessier, Nicolas Moitessier, Joshua Pottel

The Second CACHE Challenge - Targeting the RNA-Binding Pocket of the SARS-CoV2 Nonstructural Protein 13 via a consensus-scoring method and FITTED templated docking.

10.26434/chemrxiv-2023-5g38r

Posted

Mar 01, 2023

Marko Melander, Tongwei Wu, Karoliina Honkala

Constant inner potential DFT for modelling electrochemical systems under constant potential and bias

10.26434/chemrxiv-2021-r621x-v3

Posted

Mar 01, 2023

Asphaltene Interactions Observed at Interfaces: A Mini Review

Archana Jagadisan

10.26434/chemrxiv-2023-41sjn

Posted

Mar 01, 2023

Denice van Herwerden, Jake O'Brien, Sascha Lege, Bob Pirok, Kevin Thomas, Saer Samanipour

Cumulative Neutral Loss Model for Fragment Deconvolution in Electrospray Ionization High-Resolution Mass Spectrometry Data

10.26434/chemrxiv-2023-vkq8q

Posted

Mar 01, 2023

Minzhu Zou, Thomas J. Emge, Kate M. Waldie

Two-Electron Redox Tuning of Cyclopentadienyl Cobalt Complexes Enabled by the Phenylenediamide Ligand

10.26434/chemrxiv-2023-l58hm

Posted

Mar 01, 2023

Yiwen Wang, Zehua Chen, Yang Yang

Calculating vibrational excited state absorptions with excited state constrained minimized energy surfaces

10.26434/chemrxiv-2023-tcdgw

Posted

Mar 01, 2023

Masahiro Hosoya, Yusuke Saito, Yousuke Horiuchi

Honeycomb reactor: a promising device for streamlining aerobic oxidation under continuous flow conditions

10.26434/chemrxiv-2023-g0j05

Posted

Mar 01, 2023

Francesca Crisafi, Mario Pagliaro, Gina La Spada, Violetta Lo Cono, Laura Marturano, Cristina Scolaro, Francesco Smedile, Annamaria Visco, Rosaria Ciriminna

Antibacterial Properties of AquaSun Sol-Gel Coating

10.26434/chemrxiv-2023-44kmc

Posted

Mar 01, 2023

Mitsuru Ohno, Yoshihiro Hayashi, Qi Zhang, Yu Kaneko, Ryo Yoshida

SMiPoly: Generation of Synthesizable Polymer Virtual Library using Rule-based Polymerization Reactions

10.26434/chemrxiv-2023-w54wn

Posted

Mar 02, 2023

Maria Politi, Fabio Baum, Kiran Vaddi, Joshua Vasquez, Edwin Antonio, Brittany P. Bishop, Nadya Peek, Vincent C. Holmberg, Lilo D. Pozzo

High-Throughput Workflow for the Synthesis of CdSe Nanocrystals Using a Sonochemical Materials Acceleration Platform

10.26434/chemrxiv-2023-20wr2

Posted

Mar 02, 2023

Bella L. Grigorenko, Igor V. Polyakov, Maria G. Khrenova, Goran Giudetti, Shirin Faraji, Anna I. Krylov, Alexander V. Nemukhin

QM/MM Simulations of the Covalent Inhibition of the SARS-CoV-2 Main Protease: Four Compounds and Three Reaction Mechanisms

10.26434/chemrxiv-2022-8lr3v-v2

Posted

Mar 02, 2023

Moshe Rubanov, Joshua Cole, Heon-Joon Lee, Elia Gonzalez, Zachary Chen, Rebecca Schulman

Multi-domain Automated Patterning of DNA-Functionalized Hydrogels

10.26434/chemrxiv-2023-qmfjq-v2

Posted

Mar 02, 2023

Clay Bell, Chiemezie Ilonze, Aidan Duggan, Daniel Zimmerle

Performance of continuous emission monitoring solutions under single-blind controlled testing protocol.

10.26434/chemrxiv-2022-4hc7q-v3

Posted

Mar 02, 2023

Shaifali Sartaliya, Raina Sharma, Anjana Sharma, Vianni Chopra, Neethu K M, Deepa Ghosh, Govindasamy Jayamurugan

Biocidal polymer derived near white light-emitting carbonized polymeric dots for antibacterial and bioimaging applications

10.26434/chemrxiv-2023-bjcxb

Posted

Mar 02, 2023

Arkajit Mandal, Michael Taylor, Pengfei Huo

A Theory for Cavity Modified Ground-State Reactivities via Electron-Photon Interactions

10.26434/chemrxiv-2023-8ww7s

Posted

Mar 02, 2023

María Gabriela Montiel Schneider, María Julia Martin, Natalia Cuello, Florencia Favatela, Claudia Gentili, Verónica Elias, Griselda Eimer, Verónica Lassalle

Morin loaded mesoporous molecular sieves as novel devices to the potential treatment of tumor pathologies

10.26434/chemrxiv-2023-fh7nz

Posted

Mar 02, 2023

Taynara Carvalho-Silva, Lucas Modesto-Costa, Caio Borges, Samir Cavalcante, Roberto Sousa, Antonio Santos Lima, Itamar Borges Jr.

Synthesis, experimental, and molecular dynamics simulation of the ESI-CID spectrum of the nerve agent Novichok analog O-2-methoxyethyl N-[bis(dimethylamino)methylidene]-P-methylphosphonamidate

10.26434/chemrxiv-2023-1cjfr

Posted

Mar 02, 2023

Shunsuke Sato, Keita Sekizawa, Soichi Shirai, Naonari Sakamoto, Takeshi Morikawa

Enhanced performance of molecular electrocatalysts for CO2 reduction in a flow cell following K+ addition

10.26434/chemrxiv-2023-mhrxj

Posted

Mar 02, 2023

Ye Gao, Xu Wang, Xia Wang, Ziwei Hu, Miao Liu, Chunhua Qiao, Yipeng Wang, Xingyue Ji

H2S Scavenger as A Universal Strategy to Deplete Bacteria-derived H2S for Antibacterial Sensitization

10.26434/chemrxiv-2023-1p6sn

Posted

Mar 02, 2023

Rongyuan Zhang, Ping Shen, Yu Xiong, Tianjing Wu, Gang Wang, Yucheng Wang, Liping Zhang, Han Yang, Wei He, Jian Du, Xuedong Wei, Siwei Zhang, Zijie Qiu, Weijie Zhang, Zheng Zhao, Ben Zhong Tang

Bright, photostable, and long-circulating NIR-II nanoparticles for wholeprocess monitoring and evaluation of renal transplantation

10.26434/chemrxiv-2023-pn7db

Posted

Mar 02, 2023

Rui Xu, Jan Meisner, Alexander Chang, Keiran Thompson, Todd Martinez

First Principles Reaction Discovery: From the Schrodinger Equation to Experimental Prediction for Methane Pyrolysis

10.26434/chemrxiv-2023-51bqx

Posted

Mar 02, 2023

Peter Deglmann, Sara Machleit, Cesare Gallizioli, Susanne Rupf, Alex Plajer

Lithium Catalysed Sequence Selective Ring Opening Terpolymerisation: A Mechanistic Study

10.26434/chemrxiv-2023-t7bcd

Posted

Mar 02, 2023

Daniel Strassfeld, Chia-Yu Chen, Han Seul Park, Joong Phan, Jin-Quan Yu

δ-C(sp3)H Activation of Free Alcohols Enabled by Rationally Designed H-Bond-Acceptor Ligands

10.26434/chemrxiv-2023-19xhw

Posted

Mar 02, 2023

Aurelien Leray, Pierre-Alban Lalys, Juliette Varin, Mohammed Bouzelha, Audrey Bourdon, Dimitri Alvarez-Dorta, Karine Pavageau, Sebastien Depienne, Maia Marchand, Anthony Mellet, Joanna Demilly, Jean-Baptiste Ducloyer, Tiphaine Girard, Bodval Fraysse, Mireille Ledevin, Mickael Guilbaud, Sebastien G. Gouin, Eduard Ayuso, Oumeya Adjali, Thibaut Larcher, Therese Cronin, Caroline Le Guiner, David Deniaud, Mathieu Mevel

Novel chemical tyrosine functionalization of adeno-associated virus improves gene transfer efficiency in liver and retina

10.26434/chemrxiv-2023-6xnn8

Posted

Mar 03, 2023

Rui Pedro Pimenta das Neves, Bruno Miguel Viveiros Araújo, Maria João Ramos, Pedro Alexandrino Fernandes

Feedback inhibition of DszC, a crucial enzyme for crude oil biodessulfurization

10.26434/chemrxiv-2023-fxdp0

Posted

Mar 03, 2023

Sajan Pradhan, Fahimeh Mohammadi, Jean Bouffard

Skeletal Transformation of Unactivated Arenes Enabled by a Low-Temperature Dearomative (3+2) Cycloaddition

10.26434/chemrxiv-2023-698w9

Posted

Mar 03, 2023

Zhi-Hang Lee, Po Chuan Lin, Tzuhsiung Yang

Inverse Design of Ligands Using A Deep Generative Model Semi-supervised by A Data-driven Ligand Field Strength Metric

10.26434/chemrxiv-2023-v07wb-v2

Posted

Mar 03, 2023

Jacopo Lupi, Mark Kelly, Ailis O'Shea, Mohammad Reza Ghaani, Stephen Dooley

Quantum Chemical Modelling of Hemicellulose Fast Pyrolysis: β-D-xylopyranose as a Structural Motif

10.26434/chemrxiv-2023-x92bw

Posted

Mar 03, 2023

Shigeru Yamago, Yuhan Jiang, Masato Kibune, Masatoshi Tosaka

Practical Synthesis of Dendritic Hyperbranched Polyacrylates and Their Topological Block Polymers by Organotellurium-Mediated Emulsion Polymerization in Water

10.26434/chemrxiv-2023-63gsc

Posted

Mar 03, 2023

Taija Fischer, Martijn Tepaske, Martin Suhm

Hydrogen sharing between two nitroxyl radicals in the gas phase and other microsolvation effects on the infrared spectrum of a bulky hydroxylamine

10.26434/chemrxiv-2023-b875x

Posted

Mar 03, 2023

Julius Gemen, Jonathan R. Church, Tero-Petri Ruoko, Nikita Durandin, Michał J. Białek, Maren Weissenfels, Moran Feller, Miri Kazes, Veniamin A. Borin, Magdalena Odaybat, Rishir Kalepu, Yael Diskin-Posner, Dan Oron, Matthew J. Fuchter, Arri Priimagi, Igor Schapiro, Rafal Klajn

Disequilibrating azoarenes by visible-light sensitization under confinement

10.26434/chemrxiv-2023-gq2h0

Posted

Mar 03, 2023

Collin Muniz, Claire Archer, Jack Applebaum, Jonas Schaab, Anushan Alagaratnam, Peter Djurovich, Mark Thompson

Two-Coordinate Coinage Metal Complexes as Solar Photosensitizers

10.26434/chemrxiv-2023-fkkfz-v2

Posted

Mar 03, 2023

Shiv Sharma, Angel Schilke, Jacqueline Phan, Christopher Yip, Prateek Sharma, Ernesto Abel-Santos, Steven Firestine

The Design, Synthesis, and Inhibition of Clostridioides difficile Spore Germination by Acyclic and Bicyclic Tertiary Amide Analogs of Cholate

10.26434/chemrxiv-2023-c44ls

Posted

Mar 03, 2023

Matthew Kroonblawd, Sorin Bastea, H. Keo Springer

Predicted Viscosity of Liquid HMX up to 40 GPa

10.26434/chemrxiv-2023-rp8hp

Posted

Mar 03, 2023

Rachel Motz, Alexandra Sun, Dan Lehnherr, Serge Ruccolo

High Throughput Determination of Stern Volmer Quenching Constants for Common Photocatalysts and Quenchers

10.26434/chemrxiv-2023-r3r50

Posted

Mar 03, 2023

Martin Tovar, Nils Schuth, Thomas Kroll, Gloria Saab-Rincon, Kirsten Lampi, Liliana Quintanar

An ATCUN-like copper site in B2-crystallin plays a protective role in cataract-associated aggregation

10.26434/chemrxiv-2023-h75nl

Posted

Mar 03, 2023

Hanna Braun, Dariusz Mitoraj, Joanna Kuncewicz, Andreas Hellmann, Mohamed M. Elnagar, Joachim Bansmann, Christine Kranz, Timo Jacob, Wojciech Macyk, Radim Beranek

Polymeric carbon nitride-based photocathodes for visible light-driven selective reduction of oxygen to hydrogen peroxide

10.26434/chemrxiv-2022-mbzrv-v2

Posted

Mar 03, 2023

Qiuyue Wu, Wencheng Wang, Chi Zhang, Zhenlong You, Yinyan Zeng, Yinzhu Lu, Suhui Zhang, Xingrui Li, Chaoyong Yang, Yanling Song

Temporal Differentiation of Extracellular Vesicles by Metabolic Glycan Labeling-Assisted Microfluidics

10.26434/chemrxiv-2023-9msp2

Posted

Mar 06, 2023

Naruki Yoshikawa, Kourosh Darvish, Animesh Garg, Alan Aspuru-Guzik

Digital pipette: Open hardware for liquid transfer in self-driving laboratories

10.26434/chemrxiv-2023-nvxkg

Posted

Mar 06, 2023

Christopher Ehlert, Anna Piras, Ganna Gryn'ova

CO2 on Graphene: Benchmarking Computational Approaches to Non-Covalent Interactions

10.26434/chemrxiv-2023-6sh7v-v2

Posted

Mar 06, 2023

Kohei Sato, Charlotte E. Farquhar, Bradley Pentelute

Automated Fast-Flow Synthesis of C9orf72 Dipeptide Repeat Proteins

10.26434/chemrxiv-2023-17b15

Posted

Mar 06, 2023

Jiahua Wang, Manzar Abbas, Yu Huang, Junyou Wang, Yuehua Li

Redox-responsive peptide-based complex coacervates as delivery vehicles with controlled release of proteinous drugs

10.26434/chemrxiv-2023-8mfq8

Posted

Mar 06, 2023

Dhrubajyoti Maji, RANJIT Biswas

Dielectric relaxation and dielectric decrement in ionic acetamide deep eutectic solvents: Spectral decomposition and comparison with experiments

10.26434/chemrxiv-2023-dlx9v

Posted

Mar 06, 2023

Sakshi Nain, Manish Kumar, Md. Ehesan Ali

Impact of Spin-Phonon Coupling on Magnetic Relaxation of a Co(II) Single-Molecule Magnet

10.26434/chemrxiv-2022-c6tz8-v2

Posted

Mar 06, 2023

Joshua Horton, Simon Boothroyd, Pavan Behara, David Mobley, Daniel Cole

A transferable double exponential potential for condensed phase simulations of small molecules

10.26434/chemrxiv-2023-28r9s

Posted

Mar 06, 2023

Zhiwen Pan, Jan Dellith, Lothar Wondraczek

Genome mining in glass chemistry using linear component analysis of ion conductivity data

10.26434/chemrxiv-2023-893q4

Posted

Mar 06, 2023

David O'Loughlin, Molly Haugen, Jason Day, Andrew Brown, Emma Braysher, Nick Molden, Anne Willis, Marion MacFarlane, Adam Boies

Analysis of Tyre Tread for Metal Tracers with Applications in Environmental Monitoring

10.26434/chemrxiv-2023-rrc6v

Posted

Mar 06, 2023

Eftychia Eva Kontou, Axel Walter, Oliver Alka, Julianus Pfeuffer, Timo Sachsenberg, Omkar S. Mohite, Matin Nuhamunada, Oliver Kohlbacher, Tilmann Weber

UmetaFlow: An untargeted metabolomics workflow for high-throughput data processing and analysis

10.26434/chemrxiv-2022-z0t4g-v3

Posted

Mar 06, 2023

Suk ho Hong, Sarah Y Xi, Andrew C Johns, Lauren C Tang, Allyson Li, Madeleine N Hum, Cassandra A Chartier, Marko Jovanovic, Neel H Shah

Mapping the chemical space of active-site targeted covalent ligands for protein tyrosine phosphatases

10.26434/chemrxiv-2022-1rnqh-v2

Posted

Mar 06, 2023

Floris Buttard, Xavier Guinchard

Spiroindoles as Intermediates/Products in Transition Metal Catalyzed Dearomatization of Indoles

10.26434/chemrxiv-2023-wgv41

Posted

Mar 06, 2023

Christopher K. Prier, Karla Camacho Soto, Jacob H. Forstater, Nadine Kuhl, Jeffrey T. Kuethe, Wai Ling Cheung-Lee, Michael J. Di Maso, Claire M. Eberle, Shane T. Grosser, Hsing-I Ho, Erik Hoyt, Anne Maguire, Kevin M. Maloney, Amanda Makarewicz, Jonathan P. McMullen, Jeffrey C. Moore, Grant S. Murphy, Karthik Narsimhan, Weilan Pan, Nelo R. Rivera, Anumita Saha-Shah, David A. Thaisrivongs, Deeptak Verma, Adeya Wyatt, Daniel Zewge

Amination of a Green Solvent via Immobilized Biocatalysis for the Synthesis of Nemtabrutinib

10.26434/chemrxiv-2023-cbfs1

Posted

Mar 06, 2023

Alexie W. Clover, Adam P. Jones, Gregory O'Neil

Regioselective Fluorohydrin Synthesis from Allylsilanes

10.26434/chemrxiv-2023-1ncv5

Posted

Mar 06, 2023

Fabian Raymenants, Tom Masson, Jesus San Jose Orduna, Timothy Noel

Efficient C(sp3)-H carbonylation of light and heavy hydrocarbons with carbon monoxide via HAT photocatalysis in flow

10.26434/chemrxiv-2023-jbjh2

Posted

Mar 06, 2023

Fleming Bruckmaier, Robin Allert, Nick Neuling, Philipp Amrein, Sebastian Littin, Karl Briegel, Philip Schätzle, Peter Knittel, Maxim Zaitsev, Dominik B. Bucher

Imaging local diffusion in microstructures using NV-based pulsed field gradient NMR

10.26434/chemrxiv-2023-jm1sn

Posted

Mar 06, 2023

Jia Ge, Ming Luo, Giuseppe Catalanotti, Brian G. Falzon, Colm Higgins, Caroline McClory, Jean-Aubin Thiebot, Li Zhang, Miaomiao He, Dinghua Zhang, Yan Jin, Dan Sun

Process characteristics, damage mechanisms and challenges in machining of fibre reinforced thermoplastic polymer (FRTP) composites: A review

10.26434/chemrxiv-2023-fhpvz

Posted

Mar 06, 2023

Manoel Rodrigues Jr, Ana Senna, Hugo Santos, Lucas Zeoly, Ralph Gomes, Fernando Coelho

1,6-Addition of Indolizines to para-Quinone Methides with Indium(III) Chloride as Catalyst

10.26434/chemrxiv-2023-gh1mw

Posted

Mar 06, 2023

Barnali Roy, Puspendu Kuila, Sangam Jha, Debayan Sarkar

BF3.Et2O Promoted Electrophilic Sulfinylation and Spirocyclization of Biaryl Ynones: Access to SOAr-Containing Spiro[5.5]trienones

10.26434/chemrxiv-2023-fcw92

Posted

Mar 06, 2023

Naoyuki Nishimura, Hiroaki Tachibana, Hiroyuki Kanda, Takurou. N. Murakami

An Architype-Cation-Based Room Temperature Ionic Liquid: Aliphatic-Primary-Ammonium Bis(Trifluoromethylsulfonyl)Imide as An Additive for Hole Transport Layers in Perovskite Solar Cells Allowing Spontaneous Passivation of The Perovskite Layer

10.26434/chemrxiv-2023-hsh8k

Posted

Mar 06, 2023

Kirk Schanze, Habtom Gobeze, Daniel Martinez

Excited State Electronic Structure and Dynamics in Diblock pi-Conjugated Oligomers

10.26434/chemrxiv-2023-xdc31

Posted

Mar 06, 2023

Celine Galvagnion, Abigail Barclay, Katarzyna Makasewicz, Frederik Ravnkilde Marlet, Martine Moulin, Juliette Devos, Sara Linse, Anne Martel, Lionel Porcar, Emma Sparr, Martin Cramer Pedersen, Felix Roosen-Runge, Lise Arleth, Alexander Kai Büll

Structural characterisation of α-synuclein-membrane interactions and the resulting aggregation using small angle scattering

10.26434/chemrxiv-2023-6hsh2

Posted

Mar 06, 2023

Gengmo Zhou, Zhifeng Gao, Qiankun Ding, Hang Zheng, Hongteng Xu, Zhewei Wei, Linfeng Zhang, Guolin Ke

Uni-Mol: A Universal 3D Molecular Representation Learning Framework

10.26434/chemrxiv-2022-jjm0j-v4

Posted

Mar 07, 2023

The Chemical Bond in H2: An Orbital Exchange Calculation

Paul Merrithew

10.26434/chemrxiv-2023-bvj4f-v2

Posted

Mar 07, 2023

Krishanthi Weerasinghe, Lichang Wang

DFT and TDDFT Studies of Silicon Analogs of Fluorescein Derivatives

10.26434/chemrxiv-2023-860zh

Posted

Mar 07, 2023

Yuanhui Pan, Ching-Hwa Ho, Francesco Paesani, Raja Ghosh

Engineering flat and dispersive bands in 2D layered COFs via interlayer stacking and donor-acceptor strategy

10.26434/chemrxiv-2023-32hnp

Posted

Mar 07, 2023

Theo Maulbetsch, Philipp Frech, Marcus Scheele, Karl W. Törnroos, Doris Kunz

A saddle-shaped expanded porphyrinoid fitting C60

10.26434/chemrxiv-2023-pm414

Posted

Mar 07, 2023

Shayna Hilburg, Tianyi Jin, Alfredo Alexander-Katz

Dynamic Transformation of Bio-Inspired Single-Chain Nanoparticles at Interfaces

10.26434/chemrxiv-2023-qdcth

Posted

Mar 07, 2023

Santiago Tijaro Bulla, Eiman A. Osman, Chris D. St Laurent, Matthew S. Macauley, Julianne M. Gibbs

Disrupting Protein Expression with Double-Clicked sgRNA-Cas9 Complexes: A Modular Approach to CRISPR Gene Editing

10.26434/chemrxiv-2023-qhhkz

Posted

Mar 07, 2023

Wenhua Leng, Shufeng Zhang, Boyuan Gao, Shuchi Zhang

Comment on "On the origin of multihole oxygen evolution in haematite photoanodes"

10.26434/chemrxiv-2023-5p00c

Posted

Mar 07, 2023

Nathan East, Robert Naumann, Christoph Förster, Charusheela Ramanan, Gregor Diezemann, Katja Heinze

Oxidative Two-State Photoreactivity of a Manganese(IV) Complex using NIR Light

10.26434/chemrxiv-2023-bhl82

Posted

Mar 07, 2023

Sébastien Depienne, Mohammed Bouzelha, Emmanuelle Courtois, Karine Pavageau, Pierre-Alban Lalys, Maia Marchand, Dimitri Alvarez-Dorta, Steven Nedellec, Laura Marin-Fernandez, Cyrille Grandjean, Mohammed Boujtita, David Deniaud, Mathieu Mével, sebastien gouin

Click-electrochemistry for the rapid labeling of virus, bacteria and cell surfaces

10.26434/chemrxiv-2023-q3sd8

Posted

Mar 07, 2023

Elina Nazmutdinova, Carolin Rosenbach, Christina Schmidt, Sangchai Sarawutanukul, Kerstin Neuhaus, André Gröschel, Nella M. Vargas-Barbosa

Water-mediated synthesis of halide solid electrolyte and conducting polymer hybrid materials for all solid-state batteries

10.26434/chemrxiv-2023-p784w

Posted

Mar 07, 2023

Kübra Kaygisiz, Arghya Dutta, Lena Rauch-Wirth, Christopher V. Synatschke, Jan Münch, Tristan Bereau, Tanja Weil

Inverse design of viral infectivity-enhancing peptide fibrils from continuous protein-vector embeddings

10.26434/chemrxiv-2023-1kqm3

Posted

Mar 07, 2023

Gokce Kantarci, Sezin Mamasoglu, A. Basak Kayitmazer

THE EFFECT OF HOFMEISTER IONS ON THERMODYNAMICS OF COMPLEX COACERVATION BETWEEN HYALURONIC ACID AND CHITOSAN

10.26434/chemrxiv-2023-5bq6r-v2

Posted

Mar 07, 2023

Ernest Awoonor-Williams, Callum Dickson, Pascal Furet, Andrei Golosov, Viktor Hornak

Molecular Insights into the Binding Interaction of the First Class of Potent Small Molecules Disrupting the YAP-TEAD Protein-Protein Interaction

10.26434/chemrxiv-2023-px0fb

Posted

Mar 07, 2023

Mark Wolfman, Brian May, Vishwas Goel, Sicen Du, Young-Sang Yu, Nicholas V. Faenza, Nathalie Pereira, Kamila M. Wiaderek, Ruqing Xu, Jiajun Wang, Glenn G. Amatucci, Katsuyo Thornton, Jordi Cabana

Origin of Rapid Delithiation In Secondary Particles Of LiNi0.8Co0.15Al0.05O2 and LiNiyMnzCo(1-y-z)O2 Cathodes

10.26434/chemrxiv-2023-x22xj

Posted

Mar 07, 2023

Shota Ushiba, Tomomi Nakano, Ayumi Shinagawa, Naruto Miyakawa, Tadashi Kato, Katsuyuki Yofu, Takao Ono, Yasushi Kanai, Shinsuke Tani, Masahiko Kimura, Kazuhiko Matsumoto

Biosensing with Surface Charge Modulated Graphene Field-Effect Transistors Beyond Nonlinear Electrolytic Screening

10.26434/chemrxiv-2023-6mrfn

Posted

Mar 07, 2023

Reiya Yabuki, Koki Nishimura, Tomoyuki Hamachi, Naoto Matsumoto, Nobuhiro Yanai

Generation and Transfer of Triplet Electron Spin Polarization at Solid-Liquid Interface

10.26434/chemrxiv-2023-rqpzt

Posted

Mar 07, 2023

Evolutionary-docking targeting bacterial FtsZ

julio coll

10.26434/chemrxiv-2023-ld9d3

Posted

Mar 07, 2023

Tatiana Mulashkina, Anna Kulakova, Alexander Nemukhin, Maria Khrenova

Molecular basis of the substrate specificity of the Pd-PTE phosphotriesterase: a combined QM/MM MD and electron density study

10.26434/chemrxiv-2023-2t34g

Posted

Mar 07, 2023

Graham Leverick, Elizabeth M. Bernhardt, Aisyah Ilyani Ismail, Jun Hui Law, A. Arifutzzaman, Mohamed Kheireddine Aroua, Betar M. Gallant

Uncovering the active species in amine-mediated CO2 reduction to CO on Ag

10.26434/chemrxiv-2023-04x6p

Posted

Mar 07, 2023

Sylwia Rodziewicz-Motowidło, Paweł Krupa, Natalia Karska, Igor Zhukov, Andrea Lipińska

Why does the UL49.5 of herpes simplex 1 virus fail to inhibit the TAP-dependent antigen presentation?

10.26434/chemrxiv-2023-91b0s

Posted

Mar 07, 2023

Ernest Awoonor-Williams, Andrei Golosov, Viktor Hornak

Benchmarking in silico Tools for Cysteine pKa Prediction

10.26434/chemrxiv-2023-1fd50

Posted

Mar 07, 2023

Pradeep Deota, Deepak Singh, Gaurang Bhatt

A Short and Facile [3+2] Addition Protocol Towards construction of Levuglandin Skeleta

10.26434/chemrxiv-2023-hq4xp

Posted

Mar 07, 2023

Maxwell Martin, Trong-Nhan Pham, Kaytlin Ward, Anthony Rice, Phoebe Hertler, Glenn Yap, Philip Gilmartin, Joel Rosenthal

Mapping the Influence of Ligand Electronics on the Spectroscopic and Singlet Oxygen Sensitization Characteristics of Pd(II) Biladiene Complexes Bearing Phenyl-Alkynyl Groups at the 2- and 18-Postions

10.26434/chemrxiv-2023-927xz

Posted

Mar 07, 2023

Chemical Education

Lessons Learned: Guiding Students through their first ACS Conference in the time of COVID-19

Devan Solanki

10.26434/chemrxiv-2023-ff8wt

Posted

Mar 07, 2023

Sterling G. Baird, Jeet N. Parikh, Taylor D. Sparks

Materials Science Optimization Benchmark Dataset for High-dimensional, Multi-objective, Multi-fidelity Optimization of CrabNet Hyperparameters

10.26434/chemrxiv-2023-9s6r7

Posted

Mar 07, 2023

Syon Schlecht, Haley Fleming, Christina Curtis

Conjugation And Evaluation of Novel Polymeric Naproxen-PEG Esters

10.26434/chemrxiv-2023-wlqgg

Posted

Mar 07, 2023

Purnesh Chattopadhyay, Maria Camila Ariza Tarazona, Erika Iveth Cedillo-Gonzlez, Cristina Siligardi, Juliane Simmchen

Photocatalytic collection and degradation of microplastics by self-asymmetric Pac-Man TiO2

10.26434/chemrxiv-2023-3zsvr

Posted

Mar 07, 2023

Eline Goossens, Loren Deblock, Lisa Caboor, Dietger Van den Eynden, Ivan Josipovic, Pablo Reyes Isaacura, Elizaveta Maksimova, Matthias Van Impe, Anne Bonnin, Pieter Cornillie, Matthieu Boone, Isabel Van Driessche, Ward De Spiegelaere, Jonathan De Roo, Patrick Sips, Klaartje De Buysser

From corrosion casting to virtual dissection: contrast-enhanced vascular imaging using hafnium oxide nanocrystals

10.26434/chemrxiv-2023-m7wql

Posted

Mar 08, 2023

Jiwoong Bae, Zhuoying Zhu, Jiajun Yan, Dong-Min Kim, Youngmin Ko, Anubhav Jain, Brett Helms

Closed-Loop Cathode Recycling in Solid-State Batteries Enabled by Supramolecular Electrolytes

10.26434/chemrxiv-2023-c8k2g

Posted

Mar 08, 2023

Vinayak Bhat, Baskar Ganapathysubramanian, Chad Risko

Rapid Estimation of the Intermolecular Electronic Couplings and Charge-Carrier Mobilities of Crystalline Molecular Organic Semiconductors through a Machine Learning Pipeline

10.26434/chemrxiv-2023-rvzmv

Posted

Mar 08, 2023

Sterling G. Baird, Ramsey Issa, Taylor D. Sparks

Materials Science Optimization Benchmark Dataset for Multi-Objective, Multi-Fidelity Optimization of Hard-Sphere Packing Simulations

10.26434/chemrxiv-2023-fjjk7-v2

Posted

Mar 08, 2023

Vladimir Motornov, Radek Pohl, Blanka Klepetářová, Petr Beier

N-Acyl-1,2,3-triazoles - key intermediates in denitrogenative transformations

10.26434/chemrxiv-2023-81glw

Posted

Mar 08, 2023

Yuzhao Zhang, Meijun Xiong, Zixin Chen, Gustavo Seabra, Jun Liu, Chenglong Li, Lina Cui

Design principle of heparanase inhibitors: a combined in vitro and in silico study

10.26434/chemrxiv-2023-k633r

Posted

Mar 08, 2023

Dariusz Szczepanik, Miquel Solà

Does φ-Aromaticity exist in prismatic {Bi6}-based clusters?

10.26434/chemrxiv-2023-dkvdg-v2

Posted

Mar 08, 2023

Neethu K. M, Kritika Nag, Arif Hassan Dar, Ashima Bajaj, S. Arya Gopal, Vijayendran Gowri, Mithilesh Nagpure, Shaifali Sartaliya, Raina Sharma, Arun Kumar Solanki, Md. Ehesan Ali, Azhagumuthu Muthukrishnan, Govindasamy Jayamurugan

A Study of [2+2] Cycloaddition–Retroelectrocyclization in Water: Observation of Substrate-driven Transient Nanoreactor Induced New Reactivity

10.26434/chemrxiv-2022-vf0jc-v2

Posted

Mar 08, 2023

Marcel Pierre Simon, Marlene Schatz, Leonard Böhm, István Papp, Hans-Peter Grossart, Thorbjørn Joest Andersen, Miklós Bálint, Rolf-Alexander Düring

Dissent in the Sediment? – Lake sediments as archives of short- and long-range impact of anthropogenic activities in northeastern Germany

10.26434/chemrxiv-2023-ssf53-v3

Posted

Mar 08, 2023

Hengwei Bian, Yalong Cong, John Z.H. Zhang

Identification of Mechanism of Action and Novel Compounds Targeting HsDHODH: Insights from Computational Analysis

10.26434/chemrxiv-2023-q6wxq

Posted

Mar 08, 2023

Ricardo Moreira Borges, Gabriela de Assis Ferreira, Mariana Martins Campos, Andrew Magno Teixeira, Fernanda das Neves Costa, Fernanda Oliveira das Chagas, Maxwell Colonna

NMR AS A TOOL FOR COMPOUND IDENTIFICATION IN MIXTURES

10.26434/chemrxiv-2023-sxb07

Posted

Mar 08, 2023

Zachary W. Riedel, Bonian Pan, Toby J. Woods, Daniel P. Shoemaker

Stacking sequences of coherent EuAl3(BO3)4 polymorphs define local Eu3+ symmetry and control access to quantum information storage

10.26434/chemrxiv-2023-kpx3b

Posted

Mar 08, 2023

Yu Feng, Xuming Zhuang, Yincai Xu, Jianan Xue, Qingyang Wang, Yu Liu, Yue Wang

Constructing Narrowband Heavy Metal Platinum (II) Complex by Integrating Multiple Resonance Molecular System

10.26434/chemrxiv-2023-qfsdc

Posted

Mar 08, 2023

Chenjia Mi, Matthew Atteberry, Varun Mapara, Lamia Hidayatova, Gavin Gee, Wai Tak Yip, Madalina Furis, Binbin Weng, Yitong Dong

Biexciton-Like Auger Blinking in Strongly Confined CsPbBr3 Perovskite Quantum Dots

10.26434/chemrxiv-2023-wvbd3

Posted

Mar 08, 2023

Amparo Ruiz Carretero, Nelson Ricardo Avila Rovelo, Gabriel Martinez

Synthetic strategies and self-assembly properties of thiophene-functionalized hydrogen-bonded diketopyrrolopyrrole derivatives

10.26434/chemrxiv-2023-dl5c6

Posted

Mar 08, 2023

Cara-Lena Nies, Michael Nolan

Incorporation of Tungsten or Cobalt into TaN Barrier Layers Controls Morphology of Deposited Copper

10.26434/chemrxiv-2023-bjmd1

Posted

Mar 08, 2023

Qiyuan Zhao, Brett Savoie

Deep Reaction Network Exploration of Glucose Pyrolysis

10.26434/chemrxiv-2023-0sqd4

Posted

Mar 08, 2023

Aymen Labidi, Anissa Yacin-Ali

Total Enantioselective Synthesis of a Norbornene Derivative via Lewis Acid Catalyzed Asymmetric Diels-Alder Reaction using the Oppolzer's Camphorsultam as a Chiral Auxilary

10.26434/chemrxiv-2023-w09rg-v2

Posted

Mar 09, 2023

Eveline Tiekink, Pascal Vermeeren, Trevor A. Hamlin

Origin of Catalysis and Regioselectivity of Lewis Acid-Catalyzed Diels-Alder Reactions with Tropone

10.26434/chemrxiv-2023-k5hzm

Posted

Mar 09, 2023

Zhaoyang Chu, Fang-Zi Liu, Zhiyuan He, KaKing Yan

A Late-Stage Approach towards Higher Pillar[4]arenes from a Structurally Well-Defined Biomass-Derived Macrocyclic Template.

10.26434/chemrxiv-2023-4wmgw

Posted

Mar 09, 2023

Péter Pál Fehér, Ádám Madarász, András Stirling

Prediction of Redox Power for Photocatalysts: Synergistic Combination of DFT and Machine Learning

10.26434/chemrxiv-2023-mkwmh

Posted

Mar 09, 2023

Adrian Fernandez-Lodeiro, Javier Fernández-Lodeiro, Noelia Losada-Garcia, Silvia Nuti, José Luis Capelo-Martinez, Jose M Palomo, Carlos Lodeiro

Copper(I) as reducing agent for the synthesis of bimetallic PtCu catalytic nanoparticles

10.26434/chemrxiv-2023-lql3r

Posted

Mar 09, 2023

Nicholas Watkins, Zachary Schiffer, Yungchieh Lai, Charles Musgrave III, Harry Atwater, William Goddard III, Theodor Agapie, Jonas Peters, John Gregoire

Hydrodynamics Determine Tafel Slopes in Electrochemical CO2 Reduction on Copper

10.26434/chemrxiv-2023-npdmn

Posted

Mar 09, 2023

Cameron Lennox, Tristan Borchers, Lori Gonnet, Christopher Barrett, Stefan Koenig, Karthik Nagapudi, Tomislav Friscic

Direct mechanocatalysis using Resonant Acoustic Mixing (RAM)

10.26434/chemrxiv-2023-4k6jf

Posted

Mar 09, 2023

Shahana Chatterjee, Thomas Abadie, Meihui Wang, Omar K. Matar, Rodney S. Ruoff

Inside the CVD “Black Box”: A Physics-Driven Exploration of Reactor Conditions during Graphene Growth

10.26434/chemrxiv-2022-2q7gn-v2

Posted

Mar 09, 2023

Minori Shimizu, Shuichi Sato

Synthesis and Optical Characterization of Phosphorus-containing Aryl Carbazole Derivatives

10.26434/chemrxiv-2023-1wl2z

Posted

Mar 09, 2023

Daiki Higuchi, Satoshi Matsubara, Hiroki Kadowaki, Daisuke Tanaka, Kei Murakami

Copper-catalyzed heterocyclic recombination of aziridine and diazetidine for the synthesis of imidazolidine

10.26434/chemrxiv-2023-l54bz

Posted

Mar 09, 2023

Jie Yang, Ruimin Ding, Chang Liu, Lifang Chen, Qi Wang, Shanshan Liu, Qinchao Xu, Xi Yin

Maximization of Hydrogen Peroxide Utilization in PEM H2O2 Electrolyzer for Efficient Power-to-Hydrogen Conversion

10.26434/chemrxiv-2023-4gskt

Posted

Mar 09, 2023

Yan Fu, Hao Liu, Ben Zhong Tang, Zujin Zhao

Realizing efficient blue and deep-blue delayed fluorescence materials with record-beating electroluminescence efficiencies of 43.4%

10.26434/chemrxiv-2023-70vpw

Posted

Mar 09, 2023

KV Chinmaya, KP Sarbeena, Vinitha Johny, Sumantra Pal, Awnish Kumar, Gowravaram Mohan Rao, Siddharth Ghosh, Moumita Ghosh

Nanometric chemical decomposition of infertile Himalayan soils from Uttarakhand

10.26434/chemrxiv-2023-jdtd9-v2

Posted

Mar 09, 2023

Sagar Patil, Aaron Krieg, Leif Odegard, Upendra Yadav, Julia King, Marianna Maiaru, Gregory Odegard

Simple and Convenient Mapping of Molecular Dynamics Mechanical Property Predictions for Strain Rate, Temperature, and Degree of Cure

10.26434/chemrxiv-2022-t49dz-v2

Posted

Mar 09, 2023

Hongxin Zeng, Yanjing Li, Yang Zhang, Shi-Yang Xu, Yingwei Wang, Dawen Niu

Carbohydrate-DNA Conjugation Enabled by Glycosyl Radicals Generated from Glycosyl Sulfinates

10.26434/chemrxiv-2023-z0mqc-v2

Posted

Mar 09, 2023

Zengyuan Wang, Qian Yang, Jingyi He, Haixin Li, Xingming Pan, Zining Li, Hui-Min Xu, Jeffrey D. Rudolf, Dean J. Tantillo, Liao-Bin Dong

Cytochrome P450-Mediated Cyclization in Eunicellane-Derived Diterpenoid Biosynthesis

10.26434/chemrxiv-2023-wc46q

Posted

Mar 09, 2023

Chen Lei, Andreas Erlebach, Federico Brivio, Lukas Grajciar, Zdeněk Tošner, Christopher Heard, Petr Nachtigall

The need for operando modelling of 27Al NMR in zeolites

10.26434/chemrxiv-2023-ggxfl

Posted

Mar 09, 2023

Kas J. Houthuijs, Giel Berden, Udo F. H. Engelke, Vasuk Gautam, David S. Wishart, Ron A. Wevers, Jonathan Martens, Jos Oomens

An in silico infrared spectral library of molecular ions for metabolite identification

10.26434/chemrxiv-2023-5grq5

Posted

Mar 09, 2023

Robert Ward, Yun Hu, Noah Tu, Jennifer Schomaker

Solvent effects on the chemo- and site-selectivity of transition metal-catalyzed heterogeneous nitrene transfer reactions: Alternatives to chlorinated solvents.

10.26434/chemrxiv-2023-330lz

Posted

Mar 09, 2023

Hao Zuo, Chen Zhang, Dawen Niu

Protecting group-free and 1,2-trans selective glycosylation of carboxylic acids

10.26434/chemrxiv-2023-3h8tf

Posted

Mar 09, 2023

Hannah M. Baumann, Eric Dybeck, Christopher Lee McClendon, Frank C. Pickard IV, Vytautas Gapsys, Laura Pérez-Benito, David F. Hahn, Gary Tresadern, Alan M. Mathiowetz, David L. Mobley

Broadening the scope of binding free energy calculations using a Separated Topologies approach

10.26434/chemrxiv-2023-9678k

Posted

Mar 10, 2023

Chunhui Yan, Calum Fyfe, Craig Jamieson, Marc Reid

Computer Vision as a New Paradigm for Monitoring of Solution and Solid Phase Peptide Synthesis

10.26434/chemrxiv-2023-tp5n9

Posted

Mar 10, 2023

Lucrezia Angelini, Charlotte Coomber, Gareth Howell, George Karageorgis, Brian Taylor

Cumulative complexity meta-metrics as an efficiency measure and predictor of PMI during synthetic route design

10.26434/chemrxiv-2023-qm6qr

Posted

Mar 10, 2023

Lukas R. H. Gerken, Maren Gerdes, Martin Pruschy, Inge K. Herrmann

Prospects of Nanoparticle-based Radioenhancement for Radiotherapy

10.26434/chemrxiv-2023-3b5nh

Posted

Mar 10, 2023

Simon Larsen, Joseph Adewuyi, Gael Ung, Abhik Ghosh

Transition Metal Isocorroles as Singlet Oxygen Sensitizers

10.26434/chemrxiv-2023-5cb8g

Posted

Mar 10, 2023

Miruna T. Cretu, Alessandra Toniato, Amol Thakkar, Amin Debabeche, Teodoro Laino, Alain C. Vaucher

Standardizing chemical compounds with language models

10.26434/chemrxiv-2022-14ztf-v2

Posted

Mar 10, 2023

Owen Smith, Madeleine Hindson, A Sreenithya, Viorel Tataru, Robert Paton, Jonathan Burton, Martin Smith

Harnessing triaryloxonium ions for aryne generation

10.26434/chemrxiv-2023-5wwqd

Posted

Mar 10, 2023

Seira Takahashi, Fumiko Taguchi, Katsutoshi Hori

Contribution of the Fenton reaction to the degradation of carbon nanotubes by enzymes

10.26434/chemrxiv-2021-t6n20-v2

Posted

Mar 10, 2023

MOHAMMAD MASRUR HOSSAIN, Conrad Austin, Igor V. Novosselov

Sub-second HKUST-1 Synthesis in Continuous Flow Supercritical CO2 Reactor

10.26434/chemrxiv-2023-zxbfn

Posted

Mar 10, 2023

Taylor Parsons, Ty Balduf, Marco Caricato

On the Choice of Coordinate Origin in Length Gauge Optical Rotation Calculations

10.26434/chemrxiv-2023-p7cxt

Posted

Mar 10, 2023

Susanne Margot Rupf, Sudip Pan, Amina Leoni Moshtaha, Gernot Frenking, Moritz Malischewski

Structural Characterization and Bonding Analysis of [Hg{Fe(CO)5}2]2+ [SbF6]-2

10.26434/chemrxiv-2023-0tp5j

Posted

Mar 10, 2023

Hasan M. Sayeed, Sterling G. Baird, Taylor D. Sparks

Structure feature vectors derived from Robocrystallographer text descriptions of crystal structures using word embeddings

10.26434/chemrxiv-2023-3q8wj

Posted

Mar 10, 2023

Marc Alias-Rodriguez, Swarnendu Bhattacharyya, Miquel Huix-Rotllant

Ultrafast spin crossover photochemical mechanism in [Fe(2,2'−bipyridine)3]2+ revealed by quantum dynamics

10.26434/chemrxiv-2022-q8hhp-v2

Posted

Mar 10, 2023

Taija L. Fischer, Margarethe Bödecker, Sophie M. Schweer, Jennifer Dupont, Valéria Lepère, Anne Zehnacker-Rentien, Martin A. Suhm, Benjamin Schröder, Tobias Henkes, Diego M. Andrada, Roman M. Balabin, Haobam K. Singh, Himangshu P. Bhattacharyya, Manabendra Sarma, Silvan Käser, Kai Töpfer, Luis I. Vazquez-Salazar, Eric D. Boittier, Markus Meuwly, Giacomo Mandelli, Cecilia Lanzi, Riccardo Conte, Michele Ceotto, Fabian Dietrich, Vicente Cisternas, Ramachandran Gnanasekaran, Michael Hippler, Mahmoud Jarraya, Majdi Hochlaf, Narasimhan Viswanathan, Thomas Nevolianis, Gabriel Rath, Wassja A. Kopp, Kai Leonhard, Ricardo A. Mata

The first HyDRA challenge for computational vibrational spectroscopy

10.26434/chemrxiv-2023-wd261-v2

Posted

Mar 10, 2023

Nathalie Ollivier, Eliott Roy, Rémi Desmet, Vangelis Agouridas, Vincent Diemer, Oleg Melnyk

Electrostatic Assistance of 4-Mercaptophenylacetic acid catalyzed Native Chemical Ligation

10.26434/chemrxiv-2023-1k49m

Posted

Mar 10, 2023

Łukasz Kielesiński, Francesco Summa, Jeanet Conradie, Hilah Honig, Ariel Friedman, Gugliemo Monaco, Lior Elbaz, Abhik Ghosh, Daniel Gryko

Nonaromatic benzocorroles

10.26434/chemrxiv-2023-qsh4c

Posted

Mar 10, 2023

Gang Xue, Jianing Xie, Matthias Hinterndorfer, Marko Cigler, Hana Imrichova, Soheila Adariani, Lara Dötsch, Georg Winter, Herbert Waldmann

Discovery of a Drug-like, Natural Product-Inspired DCAF11 Ligand Chemotype

10.26434/chemrxiv-2023-zmh4f

Posted

Mar 10, 2023

Nuclear structures from average quark positions

Ray Walsh

10.26434/chemrxiv-2023-3fwrk

Posted

Mar 13, 2023

Lars Grunenberg, Gökcen Savasci, Sebastian Emmerling, Fabian Heck, Afonso Cima Bergesch, Christian Ochsenfeld, Bettina Lotsch

Post-synthetic Transformation of Imine- into Nitrone-linked Covalent Organic Frameworks for Atmospheric Water Harvesting at Decreased Humidity

10.26434/chemrxiv-2023-qlp1h

Posted

Mar 13, 2023

Haoxiang Li, Hao Tian, Yewei Chen, Sian Xiao, Yangyang Gao, Xiuying Zhao, Liqun Zhang

Analyzing and Predicting the Viscosity of Polymer Nanocomposites in the Conditions of Temperature, Shear Rate, and Nanoparticles Loading with Molecular Dynamics Simulations and Machine Learning

10.26434/chemrxiv-2023-1zx8l

Posted

Mar 13, 2023

Kimia Kiaei, Andrzej Gładysiak, Kieran Brunson, Kye Hunter, Ava Thomas, Delaney Radke, Tim Zuehlsdorff, Kyriakos Stylianou

Instantaneous Degradation of Nerve Agent Simulants using Zirconium-based Metal-organic Polyhedra

10.26434/chemrxiv-2023-331cp

Posted

Mar 13, 2023

Chendi Ding, Zhaoqing Shi, Meitong Ou, Yingbang Li, Li Huang, Wenyan Wang, Qili Huang, Meihang Li, Chunbo Chen, Xiaowei Zeng, Hongzhong Chen, Lin Mei

In Vivo Chemiluminescence Induced Combinational Chemo-Photodynamic Therapy for Tumor Inhibition

10.26434/chemrxiv-2023-wgntf

Posted

Mar 13, 2023

M. Mozammel Hoque, David Black, Laura Castellanos-Garcia, Yohei Ishida, Richard Vachet, Flavio Maran, Robert Whetten

Electrospray Gold Standards of Molecular Mass 32- to 52-kDa: Charging Patterns of the Ubiquitous Virus-like Clusters, I - 197Au144-5(SR)60, R = 8 Variants, in Native [HPLC]-ESI-MS

10.26434/chemrxiv-2023-sbhsk

Posted

Mar 13, 2023

Yoona Yang, Michael S. Eldred, Judit Zádor, Habib N. Najm

Multifidelity neural network formulations for prediction of reactive molecular potential energy surfaces

10.26434/chemrxiv-2023-pk2lt

Posted

Mar 13, 2023

Sean Marks, Zachariah Vicars, Aniket Thosar, Amish Patel

Characterizing Surface Ice-philicity Using Molecular Simulations and Enhanced Sampling

10.26434/chemrxiv-2023-hwjg0

Posted

Mar 13, 2023

Kristine Salomon, Ara Abramyan, Per Plenge, Lingle Wang, Benny Bang-Andersen, Claus Loland, Lei Shi

Dynamic extracellular vestibule of human SERT: unveiling druggable potential with novel high-affinity allosteric inhibitors

10.26434/chemrxiv-2023-wcjnt

Posted

Mar 13, 2023

Charge Inversion Ion/Ion Reactions for Separations of Isomers by Ion Mobility/Mass Spectrometry: Oligosaccharides

Ankita Gurav, Ian Webb

10.26434/chemrxiv-2023-7ckb1

Posted

Mar 13, 2023

Nan Chieh Chiu, Dalton Compton, Andrzej Gladysiak, Scott Simrod, Konstantin Khivantsev, Tom Woo, Nicholas Stadie, Kyriakos Stylianou

Hydrogen Adsorption in Ultramicroporous Metal-organic Frameworks Possessing Silent Open Metal Sites

10.26434/chemrxiv-2023-jw4p3

Posted

Mar 13, 2023

Marius Reinhold, Justin Steinebach, Johannes Walker

Polysubstituted Benzene Bioisosteres and Beyond: Photochemical Access to Bicyclo[2.1.1]hexanes

10.26434/chemrxiv-2023-wld91

Posted

Mar 13, 2023

Musa Najimu, Lateef Kareem, Sagir Adamu, Kandis Gilliard-AbdulAziz

Overall controlling factor in R1-R2-D reactions-diffusion phenomena in two-reactions-in-series systems for selectivity enhancement

10.26434/chemrxiv-2023-w5tgk

Posted

Mar 13, 2023

Zheng Yu, Nicholas Jackson

Machine learning quantum-chemical bond scission in thermosets under extreme deformation

10.26434/chemrxiv-2023-b2hnk

Posted

Mar 13, 2023

Xiaojing Huang, Hari Kamadurai, Piro Siuti, Ezaz Ahmed, Jack Bennett, William Donald

Oligomeric remodelling by molecular glues revealed using native mass spectrometry and mass photometry

10.26434/chemrxiv-2023-f6cqh

Posted

Mar 13, 2023

Jing-Xuan Zhang, Fu Kit Sheong, Yun-Shu Cui, Jun Li, Zhenyang Lin

Eliminating Fragment Group Orbital (eFGO) Analysis for Deciphering Chemical Bonding in Complex Systems

10.26434/chemrxiv-2023-nwgg8

Posted

Mar 13, 2023

Oliver Hirschmann, Harsh H. Bhakta, Wei Xiong

Role of Raman Modes in Polariton Relaxation Process

10.26434/chemrxiv-2023-c72r4

Posted

Mar 13, 2023

Chloé PABLOS, Jacob OLCHOWKA, Emmanuel PETIT, Gaël Minart, Mathieu Duttine, François Weill, christian masquelier, Dany Carlier, Laurence CROGUENNEC

Thermal stability of Na3-xV2(PO4)2F3-yOy: influence of F- for O2- substitution and degradation mechanisms

10.26434/chemrxiv-2023-x2srg

Posted

Mar 13, 2023

Abhishek Mitra, Matthew Hermes, Laura Gagliardi

Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory

10.26434/chemrxiv-2023-w5m0w-v2

Posted

Mar 13, 2023

Amelia Carolina Sparavigna

q-Gaussians and the shapes of Raman spectral lines

10.26434/chemrxiv-2023-3k422-v4

Posted

Mar 13, 2023

Milan Stefek, Dominika Chalupska, Karel Chalupsky, Michala Zgarbova, Alexandra Dvorakova, Petra Krafcikova, Alice Shi Ming Li, Michal Sala, Milan Dejmek, Tomas Otava, Ema Chaloupecka, Masoud Vedadi, Jan Weber, Helena Mertlikova-Kaiserova, Radim Nencka

Rational design of highly potent SARS-CoV-2 nsp14 methyltransferase inhibitors

10.26434/chemrxiv-2023-ltv7l

Posted

Mar 13, 2023

Dionisio A. Olmedo, Armando A. Durant-Archibold, José Luis López-Pérez, Jose L. Medina-Franco

Design and Diversity Analysis of Chemical Libraries in Drug Discovery

10.26434/chemrxiv-2023-pc1ll

Posted

Mar 13, 2023

Omar Abdelrahman, Paul Dauenhauer

Energy Flows in Static and Programmable Catalysts

10.26434/chemrxiv-2023-2svfb-v2

Posted

Mar 14, 2023

Samuel Birrer, Patrick Quinnan, Lauren Zarzar

Ionic liquid-in-water emulsions stabilized by molecular and polymeric surfactants

10.26434/chemrxiv-2023-c681g

Posted

Mar 14, 2023

Thomas MacDonald, Murad Tayebjee, Miles Collins, Elango Kumarasamy, Samuel Sanders, Matthew Sfeir, Luis Campos, Dane McCamey

Anisotropic multiexciton quintet and triplet dynamics in singlet fission via PEANUT

10.26434/chemrxiv-2023-n60mv

Posted

Mar 14, 2023

Omobayo Salawu, Adeyemi S. Adeleye

Adsorption of PFAS onto secondary microplastics: A mechanistic study

10.26434/chemrxiv-2023-ncmvj

Posted

Mar 14, 2023

Computational Prediction of Metabolic alpha-Carbon Hydroxylation Potential of N-Nitrosamines: Overcoming Data Limitations for Carcinogenicity Assessment

Suman Chakravarti

10.26434/chemrxiv-2023-t5ppp

Posted

Mar 14, 2023

Yuzhe Zhang, Xi Xu, Nan Yang, Zehua Chen, Yang Yang

Describing proton transfer modes in shared proton systems with constrained nuclear-electronic orbital methods

10.26434/chemrxiv-2023-l2cb6

Posted

Mar 14, 2023

Ahmed M. El-Zohry, Basamat Shaheen, Thomas G. Allen, Michele De Bastiani, Mohamed N Hedhili, Stefaan De Wolf, Boon Ooi, Omar Mohammed

Visualizing Bulk-to-Surface Carrier Diffusion via Band-bending of Solar Cell Materials by 4D Electron Microscopy at Low Applied Potential

10.26434/chemrxiv-2023-w5h0b

Posted

Mar 14, 2023

Keita Yamamoto, Haruyasu Asahara, Kazuo Harada, Yuki Itabashi, Kei Ohkubo, Tsuyoshi Inoue

One-step antibacterial modification of polypropylene nonwoven fabrics via oxidation using photo-activated chlorine dioxide radicals

10.26434/chemrxiv-2023-b6jxk

Posted

Mar 14, 2023

Haoyu Chen, Pavel Kielkowski

Reactivity of Aryl Pinacol Boronates Towards Disulfide Bonds

10.26434/chemrxiv-2023-d44rr

Posted

Mar 14, 2023

Dmitry Zankov, Timur Madzhidov, Pavel Polishchuk, Pavel Sidorov, Alexandre Varnek

Multi-Instance Learning Approach to the Modeling of Enantioselectivity of Conformationally Flexible Organic Catalysts

10.26434/chemrxiv-2023-vdtq5

Posted

Mar 14, 2023

Laura Hannemose Rieger, Max Wilson, Tejs Vegge, Eibar Flores

Understanding the patterns that neural networks learn from chemical spectra

10.26434/chemrxiv-2023-8pfk5

Posted

Mar 14, 2023

QBithm: towards the coherent control of robust spin qubits in quantum algorithms

Luis Escalera-Moreno

10.26434/chemrxiv-2023-fw96z-v2

Posted

Mar 14, 2023

Maria Bzówka, Weronika Bagrowska, Artur Góra

Recent advances in studying Toll-like receptors with the use of computational methods

10.26434/chemrxiv-2023-4zp5t-v3

Posted

Mar 14, 2023

George Barnes, Kristopher Kolonko, Kenneth Lucas, Klaudia Poplawski

A Computational and Experimental Examination of the CID of Phosphorylated Serine

10.26434/chemrxiv-2023-mvkh8-v2

Posted

Mar 14, 2023

Jaehwan Kim, Minh Le, Makayla Spicer, Casandra Moisanu, Suzi Pugh, Phillip Milner

Zinc Bromide: A General Mediator for the Ionothermal Synthesis of Microporous Polymers via Cyclotrimerization Reactions

10.26434/chemrxiv-2023-6dzf5

Posted

Mar 14, 2023

Stanislav Jelavic, Bruno Lanson, Nathaniel Findling, Martine Lanson

A route for long-term DNA preservation through nanoconfinement in smectites

10.26434/chemrxiv-2023-6m43n

Posted

Mar 14, 2023

Spectroscopy of radicals, clusters, and transition states using slow electron velocity-map imaging of cryogenically cooled anions

Daniel Neumark

10.26434/chemrxiv-2023-j0zkx

Posted

Mar 14, 2023

A. Larasati Soenarjo, Zhihao Lan, Igor Sazanovich, Yee San Chan, Magnus Ringholm, Ajay Jha, David Klug

The Transition from Unfolded to Folded G-Quadruplex DNA Analysed and Interpreted by Two-Dimensional Infrared Spectroscopy

10.26434/chemrxiv-2023-sn9m3

Posted

Mar 14, 2023

Isaiah Betinol, Junshan Lai, Saumya Thakur, Jolene Reid

An Unsupervised Machine Learning Workflow for Assigning and Predicting Generality in Asymmetric Catalysis

10.26434/chemrxiv-2022-fh0t2-v2

Posted

Mar 14, 2023

Kishore Kumar Jagadeesan, Harry Harry Elliss, Barbara Kasprzyk-Hordern

Community-wide infectious disease and immune response tracking using wastewater proteomics

10.26434/chemrxiv-2023-2t471

Posted

Mar 14, 2023

Ruslan E. Asfin, Gleb S. Denisov

Approximation of electronic term of diatomic molecule by the Morse function. The role of anharmonicity

10.26434/chemrxiv-2023-v2gzl

Posted

Mar 14, 2023

Suellen Pereira Espíndola, Jure Zlopasa, Stephen J. Picken

Systematic study of the nanostructures of exfoliated polymer nanocomposites

10.26434/chemrxiv-2023-2mtm5

Posted

Mar 14, 2023

Rawiwan Wattanayon, Kathryn Proctor, Kishore Kumar Jagadeesan, Ruth Barden, Barbara Kasprzyk-Hordern

An integrated One Health framework for holistic evaluation of risks from antifungal agents in a large-scale multi-city study using post-acquisition mass spectral data mining and wastewater-based epidemiology pipelines

10.26434/chemrxiv-2023-w9jb5

Posted

Mar 14, 2023

Luca Dell'Amico, Sara Cuadros, Giulio Goti, Giorgia Barison, Alfredo Raulli, Paolo Costa, Giorgio Pelosi, Tommaso Bortolato

A general organophotoredox strategy to difluoroalkyl bicycloalkane (CF2-BCA) hybrid bioisosteres

10.26434/chemrxiv-2023-vdvlw

Posted

Mar 14, 2023

Florian Matz, Jonas Nijssen, Thomas Jagau

Ab initio investigation of the Auger spectra of methane, ethane, ethylene, and acetylene

10.26434/chemrxiv-2023-xbsr8

Posted

Mar 14, 2023

Davide Accomasso, Nadia Ben Amor, Maurizio Persico, Giovanni Granucci

Computational design of covalently bound dimers for singlet fission

10.26434/chemrxiv-2023-l5l62

Posted

Mar 14, 2023

Study of shrunken (as wrinkles) mango peel

Vikas Kumar Sinha

10.26434/chemrxiv-2023-lkrl9

Posted

Mar 14, 2023

Siyu Tian, Taesoon Hwang, Sina Malakpour Estalaki, Yafen Tian, Long Zhou, Tye Milazzo, Seunghyun Moon, Shiwen Wu, Ruda Jian, Kenneth Balkus, Tengfei Luo, Kyeongjae Cho, Guoping Xiong

Quasi-Solid-State “Water-in-Swelling-Clay” Electrolytes Enabling Ultrastable Aqueous Zinc-Ion Batteries

10.26434/chemrxiv-2023-3pg7p

Posted

Mar 14, 2023

Tiange Yuan, Oleksandr Voznyy

Guidelines for reliable urea detection in electrocatalysis

10.26434/chemrxiv-2023-lvdcn

Posted

Mar 15, 2023

Pirmin Stüble, Marcus Müller, Thomas Bergfeldt, Joachim R. Binder, Andreas Hofmann

Cycling stability of lithium-ion batteries based on Fe-Ti doped LiNi0.5Mn1.5O4 cathodes, graphite anodes and the cathode additive Li3PO4

10.26434/chemrxiv-2023-rskwt

Posted

Mar 15, 2023

Markus Orsi, Daniel Probst, Philippe Schwaller, Jean-Louis Reymond

Alchemical Analysis of FDA Approved Drugs

10.26434/chemrxiv-2023-9jms2

Posted

Mar 15, 2023

Rana Kiani, Matthias Steimecke, Marah Alqaisi, Michael Bron, Daniel Sebastiani, Pouya Partovi-Azar

Characterization of sulfur/carbon copolymer cathodes for Li-S batteries: a combined experimental and ab initio Raman spectroscopy study

10.26434/chemrxiv-2023-6fxzk

Posted

Mar 15, 2023

Shahana Chatterjee, Thomas Abadie, Meihui Wang, Omar Matar, Rodney Ruoff

The Repeatability and Reproducibility Problem in the CVD Synthesis of 2D Materials: Towards a More Efficient and Sustainable Synthetic Process

10.26434/chemrxiv-2023-1bzgp-v2

Posted

Mar 15, 2023

Ingrid de Almeida Ribeiro, Konrad Meister, Valeria Molinero

HUB: A method to model and extract the distribution of ice nucleation temperatures from drop-freezing experiments

10.26434/chemrxiv-2022-ddzv8-v3

Posted

Mar 15, 2023

jiaze ma, Michael Rebarchik, Saurabh Bhandari, Manos Mavrikakis, George Huber, Victor Zavala

Exploiting Electricity Market Dynamics using Flexible Electrolysis Units for Retrofitting Methanol Synthesis

10.26434/chemrxiv-2023-fx947-v2

Posted

Mar 15, 2023

Jiang Wang, Lauren Ehehalt, Zhidao Huang, Omar Beleh, Ilia Guzei, Daniel Weix

Formation of C(sp2)–C(sp3) Bonds Instead of Amide C–N Bonds from Carboxylic Acid and Amine Substrate Pools by Decarbonylative Cross-Electrophile Coupling

10.26434/chemrxiv-2022-ms1hb-v2

Posted

Mar 15, 2023

Alessio Bartocci, Elise Dumont

Probing the dynamical interaction of the para-sulfonato-calix[4]arene with an antifungal protein

10.26434/chemrxiv-2023-l2vkp

Posted

Mar 15, 2023

Eduardo Picciolini, Genny Pastore, Tiziana Del Giacco, Gianluca Ciancaleoni, Matteo Tiecco, Raimondo Germani

aquo-DESs: WATER-BASED BINARY NATURAL DEEP EUTECTIC SOLVENTS

10.26434/chemrxiv-2023-dggt1

Posted

Mar 15, 2023

Travis Allen, Jake Graser, Ramsey Issa, Taylor Sparks

Machine learning predictions of low thermal conductivity: comparing TaVO5 and GdTaO4

10.26434/chemrxiv-2023-444s3

Posted

Mar 15, 2023

Alexander G. Squires, David O. Scanlon

Understanding the limits to Short-range order Suppression in Many-Component Disordered Rock Salt Lithium-ion Cathode Materials

10.26434/chemrxiv-2023-twxlq

Posted

Mar 15, 2023

Claire Brodie, Aniekan Owen, Julian Kolb, Michael Buehl, Amit Kumar

Synthesis of Polyethyleneimines from the Manganese Catalyzed Coupling of Ethylene Glycol and Ethylenediamine

10.26434/chemrxiv-2023-nk1c0

Posted

Mar 15, 2023

Qingheng Lai, Alexander H. Mason, Amol Agarwal, Wilson C. Edenfield, Xinrui Zhang, Takeshi Kobayashi, Yosi Kratish, Tobin J. Marks

Highly Efficient Polyolefin Hydrogenolysis Enabled by a Single-Site Organo-Tantalum Catalyst on a Super-Acidic Support

10.26434/chemrxiv-2023-24gfx

Posted

Mar 15, 2023

Amiel Paz, William Glover

Efficient analytical gradients of property-based diabatic states: Geometry optimizations for localized holes

10.26434/chemrxiv-2023-rbv43

Posted

Mar 15, 2023

Xin Zheng, Rosmi Reji, Matthew C. Drummer, Haiying He, Jens Niklas, Nicholas P. Weingartz, Igor L. Bolotin, Lin X. Chen, Oleg G. Poluektov, Peter Zapol, Ksenija D. Glusac

Facile Energy Gap Tuning in Nanographene-MOFs

10.26434/chemrxiv-2023-1nv5r

Posted

Mar 15, 2023

Ahmad Bachir, Fabiana Ciocchetti, Daniel F. Couto, Simone Di Noja, Cristian Pezzato, Giulio Ragazzon

Photochemical bromination of 2,5-dimethylbenzoic acid as key step of an improved alkyne-functionalized blue box synthesis

10.26434/chemrxiv-2023-xfnf9

Posted

Mar 15, 2023

Raul Diaz-Torres, Guillaume Chastanet, Eric Collet, Elzbieta Trzop, Phimphaka Harding, David J. Harding

Bidirectional photoswitchability in an iron(III) spin crossover complex: Symmetry-breaking and solvent effects

10.26434/chemrxiv-2023-9kxgr

Posted

Mar 15, 2023

Bastian Jakob, Nico Schneider, Luca Gengenbach, Georg Manolikakes

Palladium-Catalyzed Enantioselective Three-Component Synthesis of alpha-Arylglycine Derivatives from Glyoxylic Acid, Sulfonamides and Aryl Trifluoroborates

10.26434/chemrxiv-2023-cfv7c

Posted

Mar 16, 2023

Ahmad Norouzi, Thomas Rodeman, Brett Paull, Vipul Gupta

3D Print and Shrink Microfabrication of Polymer-derived Ceramics: Silicon oxycarbide Glass-Ceramic Microneedles and Microfluidics

10.26434/chemrxiv-2023-5mgm5

Posted

Mar 16, 2023

Moritz Bernhardt, Maciej Damian Korzyński, Zachariah James Berkson, Fabrice Pointillart, Boris Le Guennic, Olivier Cador, Christophe Copéret

Tailored Lewis Acid Sites for High-Temperature Supported Single-Molecule Magnetism

10.26434/chemrxiv-2023-7bzfq-v2

Posted

Mar 16, 2023

Maxim Novikov, Roman Novikov, Yury Tomilov

Boronyl borinic esters: preparation as B2pin2/secBuLi/TFAA adducts, structural insights and reactivity in Pd-catalyzed allylic borylation

10.26434/chemrxiv-2023-gtvm1-v2

Posted

Mar 16, 2023

Aline Bornet, Rebecca Pittkowski, Tobias Nielsen, Etienne Berner, Johanna Schroeder, Jonathan Quinson, Kirsten Jensen, Matthias Arenz

Influence of temperature on the performance of carbon- and ATO-supported OER catalysts in a GDE setup

10.26434/chemrxiv-2023-6604r-v2

Posted

Mar 16, 2023

Christina Trang, Thomas Saal, Michael Inkpen

Air-stable methyldisulfide-functionalized metal bis(terpyridine) complexes

10.26434/chemrxiv-2022-lrqzq-v2

Posted

Mar 16, 2023

Chang Yan, Jackson Wagner, Chenglai Wang, Jianyu Ren, Carlynda Lee, Yuhao Wan, Shizhen Wang, Wei Xiong

Multi-Dimensional Widefield Infrared-encoded Spontaneous Emission Microscopy: Distinguishing Chromophores by Ultrashort Infrared Pulses

10.26434/chemrxiv-2023-jfjvp-v2

Posted

Mar 16, 2023

Nayon Park, Ryan Beck, Kevin Hoang, Dylan Ladd, Jared Abramson, Ricardo Rivera, Hao Nguyen, Madison Monahan, Gerald Seidler, Michael Toney, Xiaosong Li, Brandi Cossairt

Colloidal, Room Temperature Growth of Metal Oxide Shells on InP Quantum Dots

10.26434/chemrxiv-2022-73k4f-v2

Posted

Mar 16, 2023

Chen Ma, Christoph A. Schrage, Juliana Gretz, Linda Sistemich, Lena Schnitzler, Han Li, Benjamin S. Flavel, Sebastian Kruss

Stochastic formation of quantum defects in carbon nanotubes

10.26434/chemrxiv-2023-691rb

Posted

Mar 16, 2023

Aniket U Thosar, Yitzhar Shalom, Ido Braslavsky, Ran Drori, Amish J Patel

The Accumulation of Antifreeze Proteins on Ice is Determined by Adsorption

10.26434/chemrxiv-2023-vqkrl

Posted

Mar 16, 2023

Ruoqi Zhao, Christian Hettich, Jun Zhang, Meiyi Liu, Jiali Gao

Excimer Energies

10.26434/chemrxiv-2023-08gpl

Posted

Mar 16, 2023

Rachel Gorelik, Arunima Singh

Ab Initio-Based Metric for Predicting the Protectiveness of Surface Films in Aqueous Media

10.26434/chemrxiv-2023-w9dr8

Posted

Mar 16, 2023

Sudeshna Manna, Michiko Kimoto, Johnny Truong, Praneeth Bommisetti, Ava Peitz, Ichiro Hirao, Ming C. Hammond

Breaking Riboswitch Speed Limits by Systematic Mutation and Orthogonal Base Pair Incorporation

10.26434/chemrxiv-2023-xlth4

Posted

Mar 16, 2023

Mehrad Ansari, Steven B. Torrisi, Amalie Trewartha, Shijing Sun

History-Agnostic Battery Degradation Inference

10.26434/chemrxiv-2023-sm0lj

Posted

Mar 16, 2023

Hiroaki Ito, Yuki Nakahira, Naoki Ishimatsu, Yosuke Goto, Aichi Yamashita, Yoshikazu Mizuguchi, Chikako Moriyoshi, Takashi Toyao, Ken-ichi Shimizu, Hiroshi Oike, Masanori Enoki, Nataly Carolina Rosero-Navarro, Akira Miura, Kiyoharu Tadanaga

Stability and Metastability of Li3YCl6 and Li3HoCl6

10.26434/chemrxiv-2023-z04vt

Posted

Mar 16, 2023

Christian Ehinger, Xiaoyu Zhou, Max Candrian, Scott R. Docherty, Stephan Pollitt, Christophe Copéret

Group 10 Metal Allyl Amidinates: A Family of Readily Accessible and Stable Molecular Precursors to Generate Supported Nanoparticles

10.26434/chemrxiv-2023-8jwmj

Posted

Mar 16, 2023

Lorenzo Malavasi, Rossella Chiara, Gianluca Accorsi, Andrea Listorti, Clarissa Coccia, Costanza Tedesco, Mauro Coduri, Marta Morana

Halide Alloying and Role of Central Atom on the Structural and Optical Properties of Decylammonium Germanium 2D Perovskites

10.26434/chemrxiv-2023-2f24p

Posted

Mar 16, 2023

Oh-Hyeon Choung, Riccardo Vianello, Marwin Segler, Nikolaus Stiefl, José Jiménez-Luna

Learning chemical intuition from humans in the loop

10.26434/chemrxiv-2023-knwnv-v2

Posted

Mar 16, 2023

Zheng Cheng, Jiapeng Liu, Tong Jiang, Mohan Chen, Fuzhi Dai, Zhifeng Gao, Guolin Ke, Zifeng Zhao, Qi Ou

Automatic Screen-out of Ir(III) Complex Emitters by Combined Machine Learning and Computational Analysis

10.26434/chemrxiv-2023-q2jkb

Posted

Mar 16, 2023

Valentin Meunier, Federico Capone, Rémi Dedryvère, Alexis Grimaud

Cascading degradations artificially improving the lifetime of Li-ion full cells using DMC-based highly concentrated electrolyte

10.26434/chemrxiv-2023-z396j

Posted

Mar 16, 2023

Katrin Ackermann, Siavash Khazaipoul, Joshua Wort, Amélie Sobczak, Hassane ElMkami, Alan Stewart, Bela Bode

Investigating Native Metal Ion Binding Sites in Mammalian Histidine-Rich Glycoprotein

10.26434/chemrxiv-2023-f6n6p-v3

Posted

Mar 16, 2023

Athira Anil, Jai White, Egon Campos dos Santos, Irina Terekhina, Mats Johnsson, Lars Pettersson, Ann Cornell, German Salazar-Alvarez

Effect of pore mesostructure on the electrooxidation of glycerol on Pt mesoporous catalysts

10.26434/chemrxiv-2023-r1z4p

Posted

Mar 17, 2023

Ahmad Norouzi, Brett Paull, Vipul Gupta

Additive Manufacturing of Hierarchically Porous Silicon-based Ceramics: 3D Printing Black Glass with Unimodal, Bimodal, and Trimodal Porosity.

10.26434/chemrxiv-2023-b7ph8

Posted

Mar 17, 2023

Johannes J. Cartus, Andreas Jeindl, Anna Werkovits, Lukas Hörmann, Oliver T. Hofmann

Polymorphism mediated by electric fields: A first principles study on organic/inorganic interfaces

10.26434/chemrxiv-2022-q6s7p-v2

Posted

Mar 17, 2023

Nikolas Burton, Daniel Polasky, Flowreen Shikwanna, Samuel Ofori, Tianyang Yan, Daniel Geiszler, Felipe da Veiga Leprevost, Alexey Nesvizhskii, Keriann Backus

Enhancing multiplexed cysteine chemoproteomics by uniting FragPipe with solid-phase compatible dialkoxydiphenylsilane reagents

10.26434/chemrxiv-2023-n8h29-v3

Posted

Mar 17, 2023

Dino Metarapi, Ana Jerse, Andreas Schweikert, Martin Schaier, Johannes van Elteren, Gunda Koellensperger, Sarah Theiner, Martin Sala

The entire periodic table in one droplet - semiquantiative analysis for high-speed mapping applications using LA-ICP-TOFMS

10.26434/chemrxiv-2023-5xxt5

Posted

Mar 17, 2023

Marissa Clapson, David Nelson, Marcus Drover

Nickel Complexes of Allyl and Vinyldiphenylphosphine

10.26434/chemrxiv-2023-cvmhj

Posted

Mar 17, 2023

Bertrand Neyhouse, Robert Darling, James Saraidaridis, Fikile Brushett

A method for quantifying crossover in redox flow cells through compositionally unbalanced symmetric cell cycling

10.26434/chemrxiv-2023-nv20t

Posted

Mar 17, 2023

Yannick Schulte, Christoph Wölper, Susanne M. Rupf, Moritz Malischewski, Gebhard Haberhauer, Stephan Schulz

Structural Characterization and Reactivity of a Room Temperature-Stable, Antiaromatic Cyclopentadienyl Cation Salt

10.26434/chemrxiv-2023-qnstd

Posted

Mar 17, 2023

Roxy Lee, Raul Quesada-Cabrera, Joe Willis, Asif Iqbal, Ivan Parkin, David Scanlon, Robert Palgrave

Phase quantification of heterogeneous surfaces using DFT simulated valence band photoemission spectra

10.26434/chemrxiv-2023-8prqp

Posted

Mar 17, 2023

Jonathan DHENIN, Valérie Lafont, Mathieu Dupré, Alain Krick, Christine Mauriac, Julia Chamot-Rooke

Monitoring mAb proteoforms in mouse plasma using an automated immunocapture combined with top-down and middle-down mass spectrometry

10.26434/chemrxiv-2023-3wsw3

Posted

Mar 17, 2023

Carla Garcia-Sanz, Blanca de las Rivas, Jose M. Palomo

Preparation of artificial gold metalloenzymes with enantioselective reductase-like activity by combining genetic engineering and protein chemistry

10.26434/chemrxiv-2023-8r07w

Posted

Mar 17, 2023

Ronald Jerozal, Tristan Pitt, Samantha MacMillan, Phillip Milner

High-Concentration Self-Assembly of Zirconium- and Hafnium-Based Metal-Organic Materials

10.26434/chemrxiv-2023-lrt19

Posted

Mar 17, 2023

Alexander Poulhazan, Alexander Baer, Gagan Daliaho, Frederic Mentink-Vigier, Alexandre Arnold, Darren Browne, Lars Hering, Stephanie Archer-Hartmann, Lauren Pepi, Parastoo Azadi, Stephan Schmidt, Georg Mayer, Isabelle Marcotte, Matthew Harrington

Phosphonated glycans as post-translational modifications of proteins in velvet worm slime

10.26434/chemrxiv-2023-lqhrx

Posted

Mar 17, 2023

Victor Daniel Aldas-Bulos, Fabien Plisson

Benchmarking protein structure predictors to assist machine learning-guided peptide discovery

10.26434/chemrxiv-2023-krc22

Posted

Mar 17, 2023

Zhihao Dong, Jie Feng, Yujin Ji, Youyong Li

SLI-GNN: A Self-Learning-Input Graph Neural Network for Predicting Crystal and Molecular Properties

10.26434/chemrxiv-2023-wl8rn

Posted

Mar 17, 2023

Yu Zhao, Saikat Das, Dan Wen, Jingru Fu, Yijing Gao, Yuxia Wang, Ziqiang Zhao, Weidong Zhu, Teng Ben

Constructing Crystalline Porous Polyacetylene Frameworks via Catalyst-free Solid-state Cross-linking in Confined Space

10.26434/chemrxiv-2023-2wjtl

Posted

Mar 17, 2023

Sayan Maity, Suraj Verma, Lavanya M. Ramaniah, Varadharajan Srinivasan

Unraveling the Nature of Pressure-Induced Phases of MAPbBr3 by ab initio Molecular Dynamics

10.26434/chemrxiv-2022-chw73-v3

Posted

Mar 17, 2023

Martin Sicho, Sohvi Luukkonen, Helle W. van den Maagdenberg, Linde Schoenmaker, Olivier J.M. Béquignon, Gerard J.P. van Westen

DrugEx: Deep Learning Models and Tools for Exploration of Drug-like Chemical Space

10.26434/chemrxiv-2023-spz0g-v2

Posted

Mar 17, 2023

Marielle Rath, James Wellnitz, Holli-Joi Martin, Cleber Melo-Filho, Joshua Hochuli, Guilherme Martins da Silva, Jon-Michael Beasley, Travis Maxfield, Zoe Sessions, Konstantin Popov, Alexey Zakharov, Artem Cherkasov, Vinicius Alves, Eugene Muratov, Alexander Tropsha

Novel Pharmacokinetics Profiler (PhaKinPro): Model Development, Validation, and Implementation as a Web-Tool for Triaging Compounds with Undesired PK Profiles

10.26434/chemrxiv-2023-rnc4l

Posted

Mar 20, 2023

Susanne Margot Rupf, Robin Sievers, Paulin Sylvia Riemann, Marc Reimann, Martin Kaupp, Carlo Fasting, Moritz Malischewski

Persilylation of Ferrocene: The Ultimate Discipline in Sterically Overcrowded Metal Complexes

10.26434/chemrxiv-2023-538rg

Posted

Mar 20, 2023

Sourav Das, Manju Solra, Jagabandhu Sahoo, Abhay Srivastava, Fathima S, Mrinmoy De, Subinoy Rana

G-quadruplex Hydrogel-based Stimuli-responsive High-internal-phase Emulsion Scaffold for Biocatalytic Cascades and Synergistic Antimicrobial Activity

10.26434/chemrxiv-2023-jdn8g

Posted

Mar 20, 2023

Raphael F. Moral, Antônio A. Malfatti-Gasperini, Luiz G. Bonato, Brener R. C. Vale, Lázaro A. Padilha, Cristiano L. P. Oliveira, Ana F. Nogueira

Stacks of a Hidden Treasure: on the Self-Assembly of Perovskite Nanoplates in Organic Solvents

10.26434/chemrxiv-2022-38r3g-v3

Posted

Mar 20, 2023

Kaijian Zhu, Lisanne Einhaus, Guido Mul, Annemarie Huijser

Photophysical Study on the Effect of the External Potential on NiO-Based Photocathodes

10.26434/chemrxiv-2023-cd493

Posted

Mar 20, 2023

Sai Gokul Subraveti, Zukui Li, Vinay Prasad, Arvind Rajendran

Can a computer “learn” non-linear chromatography?: Experimental validation of physics-based deep neural networks for the simulation of chromatographic processes

10.26434/chemrxiv-2022-17k83-v2

Posted

Mar 20, 2023

Saikat Mukherjee, Moumita Kar, Mansi Bhati, Xing Gao, Mario Barbatti

On the short and long phosphorescence lifetimes of aromatic carbonyls

10.26434/chemrxiv-2023-5btjr

Posted

Mar 20, 2023

Yuri R Braga, Mônica S S Mori, Tathyana B Piau, Diego S Moura, Lorena C Albernaz, Laila S Espindola, Cesar K Grisolia, Carlos E M Salvador, Carlos Kleber Zago de Andrade

Larvicidal activity of thiazolidinedione derivatives against Aedes aegypti larvae and toxicological studies with zebrafish embryos

10.26434/chemrxiv-2023-b36z3-v2

Posted

Mar 20, 2023

Nitish Singh, Ajeet Kumar, Animangsu Ghatak

Studying Kinetics of a Surface Reaction using Elastocapillary Effect

10.26434/chemrxiv-2023-pcln6

Posted

Mar 20, 2023

Jacquelyn Jhingree, Julie Boisvert, Geneviève Mercier

An Isotope Dilution Mass Spectrometry Assay to track Norovirus-Like Particles in Vaccine Process Intermediates by Quantifying Capsid Protein VP1

10.26434/chemrxiv-2023-dptqs

Posted

Mar 20, 2023

Wonmi Ahn, Johan Triana, Felipe Recabal, Felipe Herrera, Blake Simpkins

Modification of ground state chemical reactivity via light-matter coherence in infrared cavities

10.26434/chemrxiv-2022-wb6vs-v2

Posted

Mar 20, 2023

Dhruba P. Poudel, Amrit Pokhrel, Raj Kumar Tak, Shankar Majji, Ramesh Giri

Photosensitized Dioxygen Enables Intermolecular Cyclopropanation of Alkenes Directly with Active Methylene Compounds

10.26434/chemrxiv-2023-njptl

Posted

Mar 20, 2023

Scott Squire, Sepehr Sebghati, Ming Hammond

Cytoplasmic accumulation and permeability of antibiotics in Gram positive and Gram negative bacteria visualized in real-time via a fluorogenic tagging strategy

10.26434/chemrxiv-2023-8w6k6

Posted

Mar 20, 2023

Ryou Kubota, Taro Hiroi, Yuchong Liu, Itaru Hamachi

Visualizing formation and dynamics of a three-dimensional sponge-like network of a coacervate in real time

10.26434/chemrxiv-2023-hjqc9

Posted

Mar 20, 2023

Jianxiang Wu, Yuxin Chen, Yaming Hao, Shaoyan Wang, Ran Wang, Wei Du, Shuangshuang Cha, Xuejing Yang, Qiang Yang, Cheng Lian, Honglai Liu, Ming Gong

Concentrated zwitterion interfaces for the selective promotion of ionic electrocatalysis

10.26434/chemrxiv-2023-712fl

Posted

Mar 20, 2023

Understanding Formation of the InPd3 Polymorphs: A DFT Study

NILANJAN ROY

10.26434/chemrxiv-2023-h67ws

Posted

Mar 20, 2023

Vikas Tiwari, Dr. Tarak Karmakar

Understanding Molecular Aggregation of Ligand-protected Atomically-Precise Metal Nanoclusters

10.26434/chemrxiv-2023-j168d

Posted

Mar 20, 2023

NILANJAN ROY, Sandip Kumar Kuila

Selective Chemical Substitution in Intermetallic Compounds: DFT Study of Two Representative Cases: Cu5Zn3Sb2 and InPd2Cu

10.26434/chemrxiv-2023-qx77k

Posted

Mar 20, 2023

SOHAIL HAMID DAR, Pattath D. Pancharatna, Musiri M. Balakrishnarajan

Nature of Interactions between Boron Clusters: Extended Delocalization and Retention of Aromaticity post Oxidation

10.26434/chemrxiv-2023-7nsmz

Posted

Mar 20, 2023

Tianlong Liang, Yingtao Wu, Jiaqiong Sun, Huaqiu Zhao, Mingrui Li, Jingjing Zhang, Guangfan Zheng, Qian Zhang

Visible light-mediated cobalt and photoredox dual-catalyzed asymmetric reductive coupling of biaryl dialdehydes and aryl iodides

10.26434/chemrxiv-2023-x7hc7

Posted

Mar 20, 2023

Austin Browning, Keilian MacCulloch, David Guarin Bedoya, Carlos Dedesma, Boyd M Goodson, Matthew S Rosen, Eduard Y Chekmenev, Yi-Fen Yen, Patrick TomHon, Thomas Theis

Facile hyperpolarization chemistry for molecular imaging and metabolic tracking of [1-13C]pyruvate in vivo

10.26434/chemrxiv-2023-4dqkx

Posted

Mar 20, 2023

Yizhi Xu, Michał L. Chodkiewicz, Damian Trzybiński, Ivana Brekalo, Filip Topić, Krzysztof Wożniak, Mihails Arhangelskis

Hirshfeld atom refinement of metal-organic frameworks for accurate positioning of hydrogen atoms and disorder analysis

10.26434/chemrxiv-2023-mhr4t

Posted

Mar 20, 2023

Mads Ujarak Sieborg, Lars Ditlev Mørck Ottosen, Michael Vedel Wegener Kofoed

Flue-to-Fuel: Biomediated carbon capture and utilization of dilute CO2 gas streams to biomethane

10.26434/chemrxiv-2023-1r41c

Posted

Mar 20, 2023

Joanna Siemak, Beata Michalkiewicz

Enhancement of CO2 adsorption on activated carbons produced from avocado seeds by combined solvothermal carbonization and thermal KOH activation

10.26434/chemrxiv-2023-1zzs0

Posted

Mar 20, 2023

Gerald Seidler, Diwash Dhakal, Darren Driscoll, Niranjan Govind, Andrew Stack, Nikhil Rampal, Gregory Schenter, Christopher Mundy, Timothy Fister, John Fulton, Mahaling Balasubramanian

The Evolution of Solvation Symmetry and Composition in Zn Halide Aqueous Solutions from Dilute to Extreme Concentrations

10.26434/chemrxiv-2023-bn8sj

Posted

Mar 20, 2023

Modulating Enzyme’s Activity and Specificity through Pre-Installed Posttranslational Modifications (PTMs) on Substrate: The Role of PTM-induced Substrate-Assisted Stimulation

Hong Guo, Ping Qian

10.26434/chemrxiv-2023-cdqc6

Posted

Mar 20, 2023

Mohammad Amin Razmjoo Khollari, Hamid Zebardast, Edouard Asselin

Nickel-based alloy corrosion in CANDU steam generators: E-pH diagrams of the Ni-NH3-H2O and Ni-CH3COO−-H2O ternary systems

10.26434/chemrxiv-2023-chwf0

Posted

Mar 20, 2023

Paolo Stincone, Abzer K. Pakkir Shah, Robin Schmid, Lana Graves, Stilianos P. Lambidis, Ralph Torres, Shu-Ning Xia, Vidit Minda, Allegra Aron, Mingxun Wang, Chambers C. Hughes, Daniel Petras

Evaluation of Data Dependent MS/MS Acquisition Parameters for Non-targeted Metabolomics and Molecular Networking of Environmental Samples - Focus on the Q Exactive Platform

10.26434/chemrxiv-2023-l8n67

Posted

Mar 20, 2023

Rafael Vicente, Swathi Raju, Heloisa Gomes, Itamar Neckel, Hélio Tolentino, Pablo Sebastián Fernández

Development of electrochemical cells for spatially resolved analysis using a multi-technique approach: from conventional experiments to X-ray nanoprobe beamlines

10.26434/chemrxiv-2023-q5wbw

Posted

Mar 20, 2023

Takeshi Ono, Sae Mitamura, Takuro Hosomi, Hikaru Saito, Midori Ikeuchi, Jiangyang Liu, Kazuki Nagashima, Tsunaki Takahashi, Wataru Tanaka, Masaki Kanai, Takeshi Yanagida

Interfacial Molecular Compatibility for Programming Organic-Metal Oxide Superlattices

10.26434/chemrxiv-2023-g0wsd

Posted

Mar 20, 2023

Paige Piszel, Brandon Orzolek, Alyssa Olszewski, Madeline Rotella, Amanda Spiewak, Marisa Kozlowski, Daniel Weix

Protodemetalation of (bipyridyl)Ni(II)–Aryl Complexes Shows Evidence for 5, 6, and 7-Membered Cyclic Pathways

10.26434/chemrxiv-2023-v13qq-v2

Posted

Mar 21, 2023

Shinichi Sato, Keita Nakane, Yuki Hoshino, Kosuke Dodo, Shusuke Tomoshige, Minoru Ishikawa, Taniyuki Furuyama

Near-Infrared-Light-Activatable Proximity Labeling of Bead-Binding Proteins

10.26434/chemrxiv-2023-443cj

Posted

Mar 21, 2023

Daniel Pereira, Andreas Santamaria, Nisha Pawar, javier Carrascosa-Tejedor, Mariana Sardo, Luis Mafra, Eduardo Guzman, David J. Owen, Nathan R. Zaccai, Armando Maestro, Ildefonso Marin-Montesinos

Engineering Phosphatidylinositol-4,5-bisphosphate model membranes enriched 1 in endocytic cargo: a neutron reflectometry, AFM and QCM-D structural study

10.26434/chemrxiv-2023-cgvdm

Posted

Mar 21, 2023

Jian Chen, Lifu Wu, Shaolin Zhu

Linking Stereocenters Together: Enantio- and Diastereoselective NiH-Catalyzed Hydroalkylation of Internal Alkenes with Racemic Alkyl Electrophiles

10.26434/chemrxiv-2023-hjc3m

Posted

Mar 21, 2023

Alexandru Caciuleanu, Felix Vöhringer, Ivana Fleischer

Titanium-catalysed deoxygenation of benzylic alcohols and lignin model compounds

10.26434/chemrxiv-2023-47qf9

Posted

Mar 21, 2023

Ha Phuong TA, Clarisse Charlotte, Emmanuel Maes, Nao Yamakawa, Yann Guérardel, Frederic Krzewinski, Wiktoria Zarzycka, David Touboul, Amelie Girardeau, Fernanda Fonseca, Alice Kermarrec, Michelle Viau, Alain Riaublanc, Marie-Hélène Ropers

Membrane lipid composition of Carnobacterium maltaromaticum CNCM I-3298, a highly cryoresistant lactic acid bacterium

10.26434/chemrxiv-2023-594bw

Posted

Mar 21, 2023

Nicholas Larson, George Bou-Assaf

Increasing the resolution of field flow fractionation with increasing crossflow gradients

10.26434/chemrxiv-2023-b39lw

Posted

Mar 21, 2023

Julius Kuzmin, Johannes L. Röckl, Nils Schwarz, Jonas Djossou, Guillermo Ahumada, Mårten Ahlquist, Helena Lundberg

Electroreductive Desulfurative Transformations with Thioethers as Alkyl Radical Precursors

10.26434/chemrxiv-2023-6r565-v2

Posted

Mar 21, 2023

Monicka Kullappan, Wes Patel, Manoj Chaudhury

Spontaneous Emulsification: Elucidation of the Local Processes

10.26434/chemrxiv-2023-w7v23

Posted

Mar 21, 2023

David Cagan, Daniel Bím, Brendon McNicholas, Nathanael Kazmierczak, Paul Oyala, Ryan Hadt

Photogenerated Ni(I)–Bipyridine Halide Complexes: Structure-Function Relationships for Competitive C(sp2)–Cl Oxidative Addition and Dimerization Reactivity Pathways

10.26434/chemrxiv-2023-crhs5

Posted

Mar 21, 2023

Patrick Sullivan, HongHao Liu, Xiu-Liang Lv, Song Jin, Wenjie Li, Dawei Feng

Viologen Hydrothermal Synthesis and Structure-Property Relationships for Redox Flow Battery Optimization

10.26434/chemrxiv-2022-3rmd9-v2

Posted

Mar 21, 2023

Calise Bahou, Richard Spears, Angela Ramirez Rosales, Lea Rochet, Lydia Barber, Vijay Chudasama, Christopher Spicer

Hydrogel crosslinking via thiol-reactive pyridazinediones

10.26434/chemrxiv-2023-t1sqg

Posted

Mar 21, 2023

Emilia Cupioli, Frédéric Gaigne, Anna Sachse, Philipp Buday, Wolfgang Weigand, Phil Liebing, Hans-Dieter Arndt

Templated Total Synthesis of Cu(I)-Methanobactin OB3b

10.26434/chemrxiv-2023-9rqvp

Posted

Mar 21, 2023

Piotr Zuchowski, Katarzyna Madajczyk

Potential energy surface of Li–O2 system for cold collisions

10.26434/chemrxiv-2023-8l8nw

Posted

Mar 21, 2023

Rachel M. Eaton, Benjamin Zercher, AnneClaire Wageman, Matthew F. Bush

A Flexible, Modular Platform for Multidimensional Ion Mobility of Native-like Ions

10.26434/chemrxiv-2023-lsts3-v2

Posted

Mar 21, 2023

PepFun 2.0: improved protocols for the analysis of natural and modified peptides

Rodrigo Ochoa

10.26434/chemrxiv-2023-cwr53

Posted

Mar 21, 2023

Khulood Al-sakkaf, Monicka Kullappan, Manoj Chaudhury

Adhesive Release via Elasto-Osmotic Stress Driven Surface Instability

10.26434/chemrxiv-2023-mmkfg

Posted

Mar 21, 2023

Suming An, Prajay Patel, Cong Liu, Rex Skodje

Active Site Engineering via Optimizing Heterogeneous Support Structure for Single Atom Catalysis

10.26434/chemrxiv-2023-v2www

Posted

Mar 21, 2023

Sili Qiu, Andrew Frawley, Kathryn Leslie, Harry Anderson

How do donor and acceptor substituents change the photophysical and photochemical behavior of dithienylethenes? The search for a water-soluble visible-light photoswitch

10.26434/chemrxiv-2023-f5102

Posted

Mar 21, 2023

Xin Liu, Yue Fu, Zhijie Chen, Peng Liu, Guangbin Dong

Ortho-C–H Methoxylation of Aryl Halides Enabled by a Polarity Reversed N–O Reagent

10.26434/chemrxiv-2023-zflwc

Posted

Mar 21, 2023

Junhan Chen, Joseph Subotnik

A Dynamically Weighted Constrained Complete Active Space Ansatz for Constructing Multiple Potential Energy Surfaces Within the Anderson-Holstein Model

10.26434/chemrxiv-2023-n3lh0

Posted

Mar 21, 2023

Hairong LYU, Thomas H. Tugwell, Zhijie Chen, Garrett A. Kukier, Aneta Turlik, Yifei Wu, K. N. Houk, Peng Liu, Guangbin Dong

Modular synthesis of 1,2-azaborines via ring-opening BN-isostere benzannulation

10.26434/chemrxiv-2023-wz912

Posted

Mar 21, 2023

Ji Young Kim, Connor McGlothin, Minjeong Cha, Zechariah Pfaffenberger, Emine Turali Emre, Wonjin Choi, Sanghoon Kim, Julie Biteen, Nicholas Kotov

Direct Printing of Helical Metal Arrays by Circularly Polarized Light

10.26434/chemrxiv-2023-b342r

Posted

Mar 21, 2023

Wenbin Huang, Kang Zhou, Engui Zhao, Zikai He

Boosting Circularly Polarized Luminescence from Alkyl-Locked Axial Chirality Scaffold by Restriction of Molecular Motions

10.26434/chemrxiv-2023-jdn03

Posted

Mar 21, 2023

Sufal Swaraj, Haeyeon Jun, Chloé Dindault, Denis Tondelier, Bernard Geoffroy, Ileana Florea, Jean-Eric Bouree, Philip Schulz, Yvan Bonnassieux

On the use of Soft X-ray STXM for Organic-Inorganic Halide Perovskite Photovoltaic Materials

10.26434/chemrxiv-2023-zms7p

Posted

Mar 21, 2023

Elena Zamaraeva, Christopher M. Collins, Dmytro Antypov, Vladimir V. Gusev, Rahul Savani, Matthew S. Dyer, George R. Darling, Igor Potapov, Matthew J. Rosseinsky, Paul G. Spirakis

Reinforcement Learning in Crystal Structure Prediction

10.26434/chemrxiv-2023-4fn8j

Posted

Mar 21, 2023

Benjamin Klemm, Ardeshir Roshanasan, Irene Piergentili, Jan van Esch, Rienk Eelkema

Naked-eye thiol analyte detection via self-propagating, amplified reaction cycle

10.26434/chemrxiv-2023-4cdx6-v2

Posted

Mar 21, 2023

Teodoro Garcia-Millan, Javier Ramos-Soriano, Mattia Ghirardello, Robert L. Harniman, Xia Liu, David J. Morgan, Stephen Hughes, Sean A. Davis, Thomas A.A. Oliver, Kathreena M. Kurian, M Carmen Galan

Multicolour dual-emission Photoluminescent Carbon Dots à la carte for biomedical applications

10.26434/chemrxiv-2023-bvncz

Posted

Mar 22, 2023

Inês Machado, João Inácio, Paula Jorge, Filipe Teixeira

Machine Learning Modeling and Insights into the Structural Foundations of Polymyxin-like Antimicrobials

10.26434/chemrxiv-2023-mqzjb

Posted

Mar 22, 2023

Manikuntala Mukhopadhyay, Sri Ganesh Subramanian, Anashwara Nair, Debasish Sarkar, Sunando DasGupta

Desiccation Patterns of Particle Laden Salt Droplets

10.26434/chemrxiv-2023-f7dkw

Posted

Mar 22, 2023

Sophie Lennartz, Harriet A. Byrne, Martin Krauss, Steffen Kümmel, Karolina Nowak

Deuterium Isotope Probing: a potential game-changer in assessing chemical persistency in soil

10.26434/chemrxiv-2023-xhj85

Posted

Mar 22, 2023

Xinyu Li, Zijian Chen, Shiping Shi, Jun Yuan, Wen-wu Sun, Yiliu Liu, Shi-jian Su, Joachim Loos, Kunkun Liu, Tao Wen

Tuning the Luminescence of Polyacrylonitriles by Controlled Polymerization

10.26434/chemrxiv-2023-pmc1l

Posted

Mar 22, 2023

Hussamaldeen Jaradat, Ammar Al-Hamry, Mohammed Ibbini2, Najla Fourati, Olfa Kanoun

Ultra-sensitive selective detection of HopQ protein as a biomarker for Helicobacter pylori bacteria by an electrochemical voltammetric sensor

10.26434/chemrxiv-2023-mjxcz

Posted

Mar 22, 2023

Abir Das, Rajib Mandal, Harihara Subramanian, Subramani Kumaran, basker sundararaju

Reversing the Regioselectivity of Asymmetric C ̶ H and N ̶ H Bond Annulation with Bromoalkynes Under Cobalt(III)-Catalysis

10.26434/chemrxiv-2023-1rqz1

Posted

Mar 22, 2023

Ruvan de Graaf, Yannick De Decker, Victor Sojo, Reuben Hudson

Catalysis at the Origin of Life

10.26434/chemrxiv-2022-xhmzj-v2

Posted

Mar 22, 2023

Kévin RENAULT, Yoan CAPELLO, Shun YAO, Sami HALILA, Anthony ROMIEU

Arylidene Meldrum's Acid: A Versatile Structural Motif for the Design of Enzyme-Responsive "Covalent-Assembly" Fluorescent Probes with Tailor-Made Properties

10.26434/chemrxiv-2023-486mp

Posted

Mar 22, 2023

Hang Zhang, Sankaran Sundaresan, Michael Webb

Molecular Dynamics Investigation of Nanoscale Hydrophobicity of Polymer Surfaces: What Makes Water Wet?

10.26434/chemrxiv-2023-6fpbd-v2

Posted

Mar 22, 2023

Eilidh Young, Phillip Grant, Daniel Furkert, Margaret Brimble

Total Synthesis of Spiroketal Alkaloids Lycibarbarines A–C

10.26434/chemrxiv-2023-hsgb9

Posted

Mar 22, 2023

Tatsuya Joutsuka, Shohei Tada

Adsorption of CO2 on Amorphous and Crystalline Zirconia: A DFT and Experimental Study

10.26434/chemrxiv-2023-502x8

Posted

Mar 22, 2023

Xuanyu Zhu, Marc Riera, Ethan F. Bull-Vulpe, Francesco Paesani

MB-pol(2023): Sub-chemical accuracy for water simulations from the gas to the liquid phase

10.26434/chemrxiv-2023-23v0k-v2

Posted

Mar 22, 2023

Marshmallow-like macroporous silicone monoliths as reflective standards and high solar-reflective materials

Gen Hayase

10.26434/chemrxiv-2023-jm5l1-v2

Posted

Mar 22, 2023

K Yuvaraj, Jeremy Mullins, Thayalan Rajeshkumar, Iskander Douair, Laurent Maron, Cameron Jones

Molybdenum Carbonyl Assisted Reductive Tetramerization of CO by Activated Magnesium(I) Compounds: Squarate Dianion vs. Metallo-Ketene Formation

10.26434/chemrxiv-2023-jn9ph

Posted

Mar 22, 2023

Hui-Qi Ni, Warabhorn Rodphon, Nicholas Scherschel, Shouliang Yang, Fen Wang, Indrawan McAlpine, Davin Piercey, Keary Engle

Anti-Selective Cyclopropanation of Non-Conjugated Alkenes with Diverse Pronucleophiles via Directed Nucleopalladation

10.26434/chemrxiv-2023-b1bdb

Posted

Mar 22, 2023

Ankita Tripathi, Kshatresh Dubey

A Single Site Mutation Can Induce a Functional Promiscuity in Homoserine Kinase

10.26434/chemrxiv-2023-89s4s

Posted

Mar 22, 2023

Liping Zhang, Ben Zhong Tang, Zheng Zhao, Yu Xiong, Zaiyu Wang, Rongyuan Zhang, Han Yang, Wenjin Wang, Yun Zhao, Wei He, Zijie Qiu, Dong Wang

Multi-stimuli-Responsive and Cell Membrane Camouflaged AIE Nanogels for Precise Chemo-Photothermal Synergistic Therapy of Tumors

10.26434/chemrxiv-2023-rtj79

Posted

Mar 22, 2023

Basic principle from electrospray ionization to soft ionization mass spectrometry and development of ion source

jiehong luo

10.26434/chemrxiv-2022-mkx92-v7

Posted

Mar 23, 2023

Samir F. Matar, Vladimir L. Solozhenko

Novel ultrahard carbon allotropes from crystal chemistry and first principles: rhombohedral ene-C21 and yne-C24

10.26434/chemrxiv-2023-2zb3k

Posted

Mar 23, 2023

Gianmarco Terrones, Yu Chen, Archit Datar, Li-Chiang Lin, Heather Kulik, Yongchul Chung

SESAMI APP: An Accessible Interface for Surface Area Calculation of Materials from Adsorption Isotherms

10.26434/chemrxiv-2023-pzkl0

Posted

Mar 23, 2023

Agriculture and Food Chemistry

Shadman Khan, Amid Shakeri, Jonathan Monteiro, Simrun Tariq, Akansha Prasad, Jimmy Gu, Carlos Filipe, Yingfu Li, Tohid Didar

Comprehensive Fluorescence Profiles of Contamination-prone Foods Applied to the Design of Microcontact-printed in situ Functional Oligonucleotide Sensors

10.26434/chemrxiv-2023-xmjbn

Posted

Mar 23, 2023

Chemical Education

Ogochukwu Kelechi Uleanya, Sam Furfari, Leonie C. Jones, Kgato P. Selwe, Amelia B. Milner, Caroline E. H. Dessent

A Resource to Support Decolonization of the Undergraduate Chemistry Curriculum

10.26434/chemrxiv-2022-t3srw-v3

Posted

Mar 23, 2023

Brianna Viering, Halie Balogh, Luke Akers, Meghan Blackledge, Heather Miller

Transcriptomic Analysis of Loratadine as an Antibiotic Adjuvant Against MRSA

10.26434/chemrxiv-2023-zmt04

Posted

Mar 23, 2023

Florian M. Arnold, Alireza Ghasemifard, Agnieszka Kuc, Thomas Heine

Implementing electronic signatures of graphene and hexagonal boron nitride in twisted bilayer molybdenum disulfide

10.26434/chemrxiv-2023-rx2fz-v2

Posted

Mar 23, 2023

Rochan Bajpai, Atharva Shukla, Janish Kumar, Abhishek Tewari

A scalable crystal representation for reverse engineering of novel inorganic materials using deep generative models

10.26434/chemrxiv-2023-rknfd-v2

Posted

Mar 23, 2023

Melanie Blackburn, Corin Wagen, Raul Bodrogean, Pamela Tadross, Andrew Bendelsmith, Dennis Kutateladze, Eric Jacobsen

Dual-Hydrogen-Bond Donor and Brønsted Acid Co-Catalysis Enables Highly Enantioselective Protio-Semipinacol Rearrangement Reactions

10.26434/chemrxiv-2023-w8jhh

Posted

Mar 23, 2023

Lucie Leonova, Zdenek Moravec, Petr Sazama, Jana Pastvova, Libor Kobera, Jiri Brus, Ales Styskalik

Hybrid Acid Catalysts Prepared via Grafting Trimethylsilyl Groups onto Aluminosilicates Synthesized by Non-Hydrolytic Sol-Gel

10.26434/chemrxiv-2023-lnz6x

Posted

Mar 23, 2023

Keita Sakamoto, Tomoyuki Hamachi, Katsuki Miyokawa, Kenichiro Tateishi, Tomohiro Uesaka, Yuki Kurashige, Nobuhiro Yanai

Polarizing agents beyond pentacene for efficient triplet dynamic nuclear polarization in glass matrices

10.26434/chemrxiv-2023-r18p7

Posted

Mar 23, 2023

Christopher Myers, Alan Chen

A Fluctuating Density Energy Model for RNA Nucleobase Interactions

10.26434/chemrxiv-2023-1rvh3

Posted

Mar 23, 2023

Nishithan Kani, Ishita Goyal, Samuel Olusegun, Rajan Bhawnani, Joseph Gauthier, Meenesh Singh

Discovery of Ag as an Active and Selective Catalyst for the Electrochemical Synthesis of Urea from NO3- and CO2 with ~100 % Selectivity at -100 mA/cm2 Urea Current Density

10.26434/chemrxiv-2023-h1lfq

Posted

Mar 23, 2023

Siddarth Achar, Leonardo Bernasconi, Ruby DeMaio, Katlyn Howard, J. Karl Johnson

In Silico Demonstration of Fast Anhydrous Proton Conduction on Graphanol

10.26434/chemrxiv-2023-vrz1g-v2

Posted

Mar 23, 2023

Yangjie Li, Kurt W. Kolasinski, Richard N. Zare

Silica particles convert thiol-containing molecules to disulfides

10.26434/chemrxiv-2023-mb5wz

Posted

Mar 23, 2023

Guilherme Martins Silva, Vinicius Medeiros Alves, Suzane Quintana Gomes, Joshua Earl Hochuli, Eugene Muratov, Alexander Tropsha, Carlos Henrique Tomich Paula Silva

Discovery of Potential GSK-3β Allosteric Modulators for Alzheimer’s Disease

10.26434/chemrxiv-2023-q21sx

Posted

Mar 23, 2023

Sebastian Fernández, William Michaels, Manchen Hu, Pournima Narayanan, Natalia Murrietta, Arynn Gallegos, Ghada Ahmed, Junrui Lyu, Mahesh Gangishetty, Daniel Congreve

The Trade-off Between Efficiency and Stability in Mn2+ Doped Perovskite Light-Emitting Diodes

10.26434/chemrxiv-2023-wbd3h

Posted

Mar 23, 2023

Ibrahim Abdullah, Daniel J. Wilson, Andrea C. Mora, Rayleigh W. Parker, Charles R. Mace

Generating signals at converging liquid fronts to create line-format readouts of soluble assay products in three-dimensional paper-based devices

10.26434/chemrxiv-2023-h18vl

Posted

Mar 23, 2023

Lingyu Yang, Jennifer Schaefer

Water-Assisted Ion Conduction in Solid-State Charge-Transfer Complex Electrolytes for Lithium Batteries

10.26434/chemrxiv-2023-9k024

Posted

Mar 23, 2023

Marie-Hélène Pietraru, Nicolas Lentz, Louise Ponsard, Emmanuel Nicolas, Thibault Cantat

Catalytic carbonylation of acrylic acid to succinic anhydride

10.26434/chemrxiv-2023-5h9df

Posted

Mar 23, 2023

Luigi Leanza, Claudio Perego, Luca Pesce, Matteo Salvalaglio, Max von Delius, Giovanni M. Pavan

Into the Dynamics of Rotaxanes at Atomistic Resolution

10.26434/chemrxiv-2023-zzt1v-v2

Posted

Mar 23, 2023

Magnetic Coupling Control in Triangulene Dimers

Hongde Yu, Thomas Heine

10.26434/chemrxiv-2023-r4z5c

Posted

Mar 23, 2023

Saki Horie, Kenji Mishiro, Mio Nishino, Inori Domae, Mitsuo Wakasugi, Tsukasa Matsunaga, Munetaka Kunishima

Epitope-Based Specific Antibody Modification

10.26434/chemrxiv-2023-c0k4n

Posted

Mar 23, 2023

BasisOpt: a Python package for quantum chemistry basis set optimization

Robert Shaw, Grant Hill

10.26434/chemrxiv-2023-f1g2r-v2

Posted

Mar 23, 2023

Amanda Orr, Paul Wilson, Theresa Stotesbury

Alginate/Xanthan gum hydrogels as forensic blood substitutes for bloodstain formation and analysis.

10.26434/chemrxiv-2023-kjwkq-v2

Posted

Mar 24, 2023

Marc H. Garner, Clemence Corminboeuf

The fundamental relation between electrohelicity and molecular optical activity

10.26434/chemrxiv-2023-cx09k

Posted

Mar 24, 2023

Brian S. Daniel, Xintong Hou, Stephanie A. Corio, Lindsey M. Weissman, Vy M. Dong, Jennifer S. Hirschi, Shaozhen Nie

Copper-Phosphido Catalysis: Enantioselective Addition of Phosphines to Cyclopropenes

10.26434/chemrxiv-2023-3db0j-v2

Posted

Mar 24, 2023

Chunyang Zhang, Nicolas Mille, Haytham Eraky, Stefan Stanescu, Sufal Swaraj, Rachid Belkhou, Drew Higgins, Adam Hitchcock

Copper CO2 Reduction Electrocatalysts Studied by In-situ Soft X-ray Spectro-Ptychography

10.26434/chemrxiv-2023-67dt2

Posted

Mar 24, 2023

Maximilian Rothammer, Philipp Strobel, Cordt Zollfrank, Corinna Urmann

Biocompatible, sustainable coatings based on photo-crosslinkable cellulose derivatives

10.26434/chemrxiv-2023-dg43t

Posted

Mar 24, 2023

Zan Lian, Federico Dattila, Núria López

Diffusion trapped oxygen in oxide derived Copper electrocatalyst in CO2 reduction

10.26434/chemrxiv-2023-v73sf

Posted

Mar 24, 2023

Stephan Haudum, Stefan Lenhart, Stefanie Müller, Disha Tupe, Christoph Naderer, Tilo Dehne, Michael Sittinger, Zoltan Major, Thomas Griesser, Oliver Brüggemann, Jaroslaw Jacak, Ian Teasdale

Amino acid-based polyphosphorodiamidates with hydrolytically labile bonds for degradation-tuned photopolymers

10.26434/chemrxiv-2023-fq1mv

Posted

Mar 24, 2023

Ju Huang, Seung-Jae Shin, Kasper Tolborg, Alex Ganose, Gabriel Krenzer, Aron Walsh

Room-temperature stacking disorder in layered covalent-organic frameworks from machine-learning force fields

10.26434/chemrxiv-2023-9dckb

Posted

Mar 24, 2023

Weiyin Chen, Ksenia Bets, Rodrigo Salvatierra, Guanhui Gao, Chi Choi, Xin Wang, John Li, Carter Kittrell, Nghi La, Jinhang Chen, Kevin Wyss, Lucas Eddy, Phelecia Scotland, Bowen Li, Bing Deng, Mason Tomson, Yimo Han, Boris Yakobson, James Tour

Battery metals recycling by flash Joule heating

10.26434/chemrxiv-2023-wq70g

Posted

Mar 24, 2023

Alessandro Marotta, Hao Fang, Callum E. Adams, Kailey Sun Marcus, Constantin G. Daniliuc, John James Molloy

Direct Light-Enabled Access to α-Boryl Radicals: Application in the Stereodivergent Synthesis of Allyl Boronic Esters

10.26434/chemrxiv-2023-7sn7h

Posted

Mar 24, 2023

Julia Borowski, Samuel Newman-Stonebraker, Abigail Doyle

Comparison of monophosphine and bisphosphine precatalysts for Ni-catalyzed Suzuki-Miyaura cross-coupling: understanding the role of ligation state in catalysis

10.26434/chemrxiv-2023-dxhft

Posted

Mar 24, 2023

Pierre Kawak, Christopher Akiki, Douglas Tree

The effect of local chain stiffness on the mechanism of crystal nucleation in an oligomer melt

10.26434/chemrxiv-2023-374qx

Posted

Mar 24, 2023

Daniel M. Lux, Vivek Aryal, Doleshwar Niroula, Ramesh Giri

Ni-Catalyzed Regioselective Intermolecular Dialkylation of Alkenylarenes. Generation of Two Vicinal C(sp3)-C(sp3) Bonds Across Alkenes

10.26434/chemrxiv-2023-1pv2x

Posted

Mar 24, 2023

Boris A. Kulnitskiy, Vladimir D. Blank, Tatyana A. Gordeeva, Vladimir L. Solozhenko

Polytypes and twins in new boron-rich chalcogenides B6S and B6Se synthesized at high pressure

10.26434/chemrxiv-2023-zwkhm

Posted

Mar 24, 2023

Nathan Sidhu, Isaac Mastalski, Ali Zolghadr, Bryan Patel, Sundararajan Uppili, Tony Go, Saurabh Maduskar, Ziwei Wang, Matthew Neurock, Paul Dauenhauer

On the Intrinsic Reaction Kinetics of Polypropylene Pyrolysis

10.26434/chemrxiv-2023-kqqx1

Posted

Mar 24, 2023

Tzu-Hsuan Chao, Shiv Rekhi, Jeetain Mittal, Daniel P. Tabor

Data-Driven Models for Predicting Intrinsically Disordered Protein Polymer Physics Directly from Composition or Sequence

10.26434/chemrxiv-2023-wrnq1

Posted

Mar 24, 2023

Elisa Tomat, Clayton Curtis, Andrei Astashkin, Jeanet Conradie, Abhik Ghosh

Multicenter interactions and ligand field effects in platinum(II) tripyrrindione radicals

10.26434/chemrxiv-2023-3bdgm

Posted

Mar 24, 2023

Julia Subbotina, Ian Rouse, Vladimir Lobaskin

Multiscale modeling of transferrins and bovine serum albumin adsorption on coated gold and silver nanoparticles: the role of coating density and protein’s glycosylation state.

10.26434/chemrxiv-2023-dm3dq

Posted

Mar 24, 2023

Rituporn Gogoi, Swadhin Kumar Jena, Astha Singh, Kajal Sharma, Rajesh Kumar, Prem Felix Siril

Metal-free Conjugated Polyphenothiazine Nanostructures as Visible Light Active Photocatalysts for the Removal of Organic Pollutants and Selective Aerobic Oxidation of Sulfides

10.26434/chemrxiv-2023-98hhr

Posted

Mar 24, 2023

Alexandra Hindle, Krzysztof Baj, Jonathan Iggo, Daniel Cox, Christopher Pask, Adam Nelson, Stephen Marsden

Modular Synthesis of Bicyclic Twisted Amides and Anilines

10.26434/chemrxiv-2023-g1b0d

Posted

Mar 24, 2023

Alexey Kiryutin, Vitaly Kozinenko, Alexandra Yurkovskaya

Photo-SABRE: hyperpolarization of cis-trans photoswitchable molecules by parahydrogen

10.26434/chemrxiv-2023-hzk8c

Posted

Mar 27, 2023

Petr S. Sokolov, Andrey N. Baranov, Vladimir L. Solozhenko

Phase stability and thermal expansion of ZnO solid solutions with 3d transition metal oxides synthesized at high pressure

10.26434/chemrxiv-2023-wsh0x

Posted

Mar 27, 2023

Locally Range-Separated Local Hybrid Functionals – The Next Level on the Hybrid Functional Ladder

Toni M. Maier

10.26434/chemrxiv-2023-5m7jb

Posted

Mar 27, 2023

Azapyramidinium Ion and iso-Azapyramidinium Ion: Mechanisms for their Synthesis, Interconversion, and Decomposition

Daniel Falvey

10.26434/chemrxiv-2023-dvd5z

Posted

Mar 27, 2023

Fabian Rosner, Dionissios Papadias, Kriston Brooks, Kelvin Yoro, Rajesh Ahluwalia, Tom Autrey, Hanna Breunig

Green steel: design and cost analysis of hydrogen-based direct iron reduction

10.26434/chemrxiv-2023-86j2c

Posted

Mar 27, 2023

Zihao Rei Gao, Huajian Yu, Fei-Jian Chen, Xintong Li, Alvaro Mayoral, Zijian Niu, Ziwen Niu, Hua Deng, Carlos Márquez-Álvarez, Hong He, Hao Xu, Wei Fan, Salvador R. G. Balestra, Jian Li, Peng Wu, Jihong Yu, Miguel A. Camblor

Interchain Expanded Extra-Large Pore Zeolites

10.26434/chemrxiv-2023-ttqvd

Posted

Mar 27, 2023

Suryoday Prodhan, Rex Manurung, Alessandro Troisi

From monomer sequence to charge mobility in semiconductor polymers via model reduction

10.26434/chemrxiv-2023-dx7ls

Posted

Mar 27, 2023

Is there any correlation between impedance shapes and electrocatalytic activity?

Jun Huang

10.26434/chemrxiv-2023-t26wg

Posted

Mar 27, 2023

Andrea Hamza, Flóra Boróka Németh, Ádám Madarász, Anton Nechaev, Petri Pihko, Pekka Peljo, Imre Pápai

N-alkylated pyridoxal derivatives as negative electrolyte materials for aqueous organic flow batteries: Computational screening

10.26434/chemrxiv-2023-bzc6w

Posted

Mar 27, 2023

jun xue, Bingyi Wang, Weihua li

RT-Tranformer: Retention Time Prediction for Metabolite Annotation to Assist in Metabolite Identification

10.26434/chemrxiv-2023-pf268-v2

Posted

Mar 27, 2023

A. Lorenzo Mariano, Angel Fernandez Blanco, Roberta Poloni

Spin Crossover-Mediated Change in Gas Affinity in Metal-Organic Frameworks: Perspective from A Hubbard U-Density Corrected Scheme

10.26434/chemrxiv-2022-7z5r5-v2

Posted

Mar 27, 2023

Martin Fauquignon, Lionel Porcar, Annie Brûlet, Jean-Francois Le Meins, Olivier Sandre, Jean-Paul Chapel, Marc Schmutz, Christophe Schatz

In situ monitoring of block copolymer self-assembly via solvent exchange through controlled dialysis with light and neutron scattering detection

10.26434/chemrxiv-2022-twp5d-v2

Posted

Mar 27, 2023

Ruwen Yin, Frederik Brøndsted, Yuchen He, Yuan Fang, Cliff Stains

Azaphosphinate Dyes: A Low Molecular Weight Near-Infrared Scaffold for Development of Photoacoustic and Fluorescence Imaging Probes

10.26434/chemrxiv-2023-lx0g8

Posted

Mar 27, 2023

Kunal Lodaya, Bryan Yuk-Wah Tang, Ryan Bisbey, Sophia Weng, Karl Westendorff, Wei Lun Toh, Jaeyune Ryu, Yuriy Román-Leshkov, Yogesh Surendranath

An Electrochemical Approach for Designing Thermochemical Bimetallic Nitrate Hydrogenation Catalysts

10.26434/chemrxiv-2023-wk26v

Posted

Mar 27, 2023

∆-Learning for Coarse-Grained Potentials

Aditi Khot, Brett Savoie

10.26434/chemrxiv-2023-wq9t3

Posted

Mar 27, 2023

Alexis Geslin, Bruis van Vlijmen, Xiao Cui, Arjun Bhargava, Patrick Asinger, Richard Braatz, William Chueh

Battery lifetime predictions: information leakage from unblinded training

10.26434/chemrxiv-2023-0zhhd

Posted

Mar 27, 2023

Christopher Hossack, Folasade Abdul, Christopher Cahill, Claire Besson

Tuning the Optical and Magnetic Properties of Lanthanide Single-Ion Magnets using Nitro-functionalized Trispyrazolylborate Ligands

10.26434/chemrxiv-2023-wwpbt

Posted

Mar 27, 2023

Bengt Gless, Sabrina Schmied, Christian Adam Olsen

A Förster Resonance Energy Transfer Assay for Investigating the Reactivity of Thioesters

10.26434/chemrxiv-2023-xppmb

Posted

Mar 27, 2023

David Delgadillo, Jessica Burch, Lee Joon Kim, Lygia de Moraes, Kanji Niwa, Jason Williams, Melody Tang, Vincent Lavallo, Bhuwan Chhetri, Christopher Jones, Isabel Hernandez Rodriguez, Joshua Signore, Lewis Marquez, Riya Bhanushali, Madison Greene, Sunmin Woo, Julia Kubanek, Cassandra Quave, Yi Tang, Hosea Nelson

High-throughput identification of crystalline natural products from crude extracts enabled by microarray technology and microED

10.26434/chemrxiv-2023-5ht3d

Posted

Mar 27, 2023

Degradation of Perfluorooctanoic Acid (PFOA) on Aluminum Oxide Surfaces: New Mechanisms from Ab Initio Molecular Dynamics Simulations

Sohag Biswas, Bryan Wong

10.26434/chemrxiv-2023-322s3

Posted

Mar 27, 2023

Abhinandan Banerjee, William Hosie, Ana Carolina Terso Ventura, Kasra Razmkhah, Joseph Bautista, Afeson Beyene, Justin Binder, John Trant

Rational design, synthesis, and characterization of a solid Δ9-tetrahydrocannabinol (THC) nanoformulation suitable for “microdosing” applications

10.26434/chemrxiv-2023-zdt5s

Posted

Mar 27, 2023

An Explicit-Implicit Hybrid Solvent Model for Grand Canonical Simulations of the Electrochemical Environment

Duy Le

10.26434/chemrxiv-2023-z2n4n

Posted

Mar 27, 2023

Jing Fang, Zhiyuan Fu, Xiaohong Chen, Yaozu Liu, Fengqian Chen, Yujie Wang, Hui Li, Yusran Yusran, Kai Wang, Valentin Valtchev, Shilun Qiu, Bo Zou, Qianrong Fang

Piezochromism in Dynamic Three-Dimensional Covalent Organic Frameworks

10.26434/chemrxiv-2023-8f0mx

Posted

Mar 27, 2023

Indranil Sen, Ondřej Mrózek, Mousree Mitra, Andrey Belyaev, Changfeng Si, Eli Zysman-Colman, Jasmin Seibert, Stefan Bräse, Andreas Steffen

Carbazolophane Enhances the Efficiency of Thermally Activated Delayed Fluorescence in Carbene Coinage Metal Amides

10.26434/chemrxiv-2023-snwpg

Posted

Mar 27, 2023

Daniele Antermite, Stig D. Friis, Johan R. Johansson, Okky D. Putra, Lutz Ackermann, Magnus J. Johansson

Ruthenium-catalysed C‒H amidation for the late-stage synthesis of PROTACs

10.26434/chemrxiv-2023-669wc

Posted

Mar 27, 2023

Taináh Santos, Camila Tavares, Ander Pereira, Elaine Cunha, Teodorico Ramalho

Evaluation of autophagy inhibition to combat cancer: (vanadium complex)–protein interactions, parameterization, and validation of a new force field

10.26434/chemrxiv-2023-z28f4

Posted

Mar 27, 2023

Ryne C. Johnston, Kun Yao, Zachary Kaplan, Monica Chelliah, Karl Leswing, Sean Seekins, Shawn Watts, David Calkins, Jackson Chief Elk, Steven V. Jerome, Matthew P. Repasky, John C. Shelley

Epik: pKa and Protonation State Prediction through Machine Learning

10.26434/chemrxiv-2023-c6z8t-v3

Posted

Mar 27, 2023

Malwina Niedzwiedz, Wojciech Ignaczak, Peter Sobolewski, Agata Goszczyńska, Gokhan Demirci, Miroslawa El Fray

Injectable and photocurable macromonomers synthesized using a heterometallic magnesium-titanium metal-organic catalyst for elastomeric polymer networks

10.26434/chemrxiv-2022-jn0mj-v2

Posted

Mar 27, 2023

Siddarth Achar, Leonardo Bernasconi, Juan Alvarez, J. Karl Johnson

Deep-Learning Potentials for Proton Transport in Double-Sided Graphanol

10.26434/chemrxiv-2023-zchh5

Posted

Mar 27, 2023

Benxiang Zhang, Jiayan He, Yang Gao, Laura Levy, Martins Oderinde, Maximilian Palkowitz, T. G. Murali Dhar, Michael Mandler, Michael Collins, Daniel Schmitt, Philippe Bolduc, TeYu Chen, Sebastian Clementson, Nadia Petersen, Gabriele Laudadio, Yu Kawamata, Phil Baran

Radical Simplification of Complex Molecule Retrosynthesis Enabled by Electrocatalytic Cross-Coupling of α-Substituted Carboxylic Acids

10.26434/chemrxiv-2023-0ndm7

Posted

Mar 27, 2023

Alexandru Postole, Pablo Martínez-Pardo, Victor García-Váquez, Belén Martín-Matute

Chiral Trifluoromethylated Enamides: Synthesis and Applicability

10.26434/chemrxiv-2023-f7qr8

Posted

Mar 27, 2023

Henri de Maissin, Philipp Groß, Obaid Mohiuddin, Moritz Weigt, Luca Nagel, Marvin Herzog, Zirun Wang, Robert Willing, Wilfried Reichardt, Martin Pichotka, Lisa Heß, Thomas Reinheckel, Henning Jessen, Robert Zeiser, Michael Bock, Dominik von Elverfeldt, Maxim Zaitsev, Sergey Korchak, Stefan Glöggler, Jan-Bernd Hövener, Eduard Chekmenev, Franz Schilling, Stephan Knecht, Andreas Benjamin Schmidt

In Vivo Metabolic Imaging of [1-13C]Pyruvate-d3 Hyperpolarized By Reversible Exchange With Parahydrogen

10.26434/chemrxiv-2023-9trxb

Posted

Mar 27, 2023

Karthika Kappalakandy Valapil, Marcin Szymon Filipiak, Weronika Rekiel, Elżbieta Jarosińska, Martin Jönsson-Niedziółka, Emilia Witkowska Nery

Fabrication of ITO microelectrodes and electrode arrays using low-cost CO2 laser plotter

10.26434/chemrxiv-2023-nggt7

Posted

Mar 28, 2023

Luke Riddell, Floris Enthoven, Jean-Pierre Lindner, Florian Meirer, Pieter Bruijnincx

Expanding Lignin Thermal Property Space by Fractionation and Covalent Modification

10.26434/chemrxiv-2023-mjlb4

Posted

Mar 28, 2023

Enock Arthur, Hana Ali, Armeen Hussain, Glen O'Neil

Square wave voltammetry enables measurement of light-activated oxidations and reductions on n-type semiconductor/metal junction light-addressable electrochemical sensors

10.26434/chemrxiv-2023-hs7vk

Posted

Mar 28, 2023

Naythan Yeo, Dillon Tay, Shi Jun Ang

Benchmarking tandem mass spectra of small natural product molecules via ab initio molecular dynamics

10.26434/chemrxiv-2023-7k5x8

Posted

Mar 28, 2023

Energetic and Kinetic Origin of CALB Interfacial Activation Revealed by PaCS-MD/MSM

Tegar Wijaya, Akio Kitao

10.26434/chemrxiv-2023-17v42

Posted

Mar 28, 2023

Milan Vrabel, Veronika Šlachtová, Simona Bellová, Agustina La-Venia, Juraj Galeta, Martin Dračínský, Karel Chalupský, Helena Mertlíková-Kaiserová, Peter Rukovanský, Rastislav Dzijak

Triazinium Ligation: Bioorthogonal Reaction of N1-alkyl 1,2,4-Triazinium Salts

10.26434/chemrxiv-2023-75pjq

Posted

Mar 28, 2023

Hao Zhou, Xiaohui Liu, Yong Guo, Yanqin Wang

Self-hydrogen Supplied Catalytic Fractionation of Raw Biomass into Lignin-derived Phenolic Monomers and Cellulose-rich Pulps

10.26434/chemrxiv-2023-h9wwx

Posted

Mar 28, 2023

Junfeng Wu, Kevin Jin, Yang Jiao, Xiaojie Wang, Siwei Li, Lurong Pan

CarbonAI, A Non-Docking Deep learning based small molecule virtual screening platform

10.26434/chemrxiv-2022-gk3n6-v2

Posted

Mar 28, 2023

Muhammad Bilal, Jiajie Li, Kai Landskron

Activated Carbon Electrodes with Improved Sorption Capacity for Supercapacitive Swing Adsorption of Carbon Dioxide

10.26434/chemrxiv-2022-26fbs-v3

Posted

Mar 28, 2023

Eva Deitmann, Michael Maskos, Gabriele Menges-Flanagan, Dirk Ziegenbalg

Impact of residence time distributions in reacting magnesium packed-beds on Grignard reagent formation – Pump-induced flow behaviour in non-reacting magnesium beds (part 1)

10.26434/chemrxiv-2023-sxqct

Posted

Mar 28, 2023

Joel Bowman, Qi Yu, Chen Qu, Paul Houston, Riccardo Conte, Apurba Nandi

Interfacing q-AQUA with a Polarizable Force Field: The Best of Both Worlds

10.26434/chemrxiv-2023-wm0mx

Posted

Mar 28, 2023

Eva Deitmann, Michael Maskos, Gabriele Menges-Flanagan, Dirk Ziegenbalg

Impact of residence time distributions in reacting magnesium packed-beds on Grignard reagent formation – Selectivity of Grignard reagent formation (part 2)

10.26434/chemrxiv-2023-9jpcv

Posted

Mar 28, 2023

Mir Mehraj Ud Din, Lukas Ladenstein, Joseph Ring, Daniel Knez, Stefan Smetaczek, Markus Kubicek, Mohsen Sadeqi-Moqadam, Steffen Ganschow, Elena Salagre, Enrique Garcia Michel, Stefanie Lode, Gerald Kothleitner, Iulian Dugulan, Jeffrey Smith, Andreas Limbeck, Jürgen Fleig, Donald Siegel, Günther Redhammer, Daniel Rettenwander

A guideline to mitigate interfacial degradation processes in solid-state batteries caused by cross diffusion

10.26434/chemrxiv-2023-8xmhm

Posted

Mar 28, 2023

Chandra Sekhara Mahanta, V. Ravichandiran, Sharada Prasanna Swain

Recent developments in design of novel water-soluble BODIPYs and their applications: an updated review

10.26434/chemrxiv-2023-8v4gb

Posted

Mar 28, 2023

Henar Mateo-delaFuente, Davide Avagliano, Marco Garavelli, Juan Jose Nogueira

The Protein Environment Restricts the Intramolecular Charge Transfer Character of the Luciferine/Luciferase Complex

10.26434/chemrxiv-2023-88slr

Posted

Mar 28, 2023

Bing Deng, Zhe Wang, Zhen-Yu Wu, Lu Ma, Chi Choi, Gang Li, Zhe Yuan, Jinhang Chen, Duy Luong, Lucas Eddy, Bongki Shin, Alexander Lathem, Weiyin Chen, Yi Cheng, Yimo Han, Boris Yakobson, Haotian Wang, Yufeng Zhao, James Tour

Kinetically Controlled Synthesis of Metallic Glass Nanoparticles with Expanded Phase Space

10.26434/chemrxiv-2023-km1g2

Posted

Mar 28, 2023

Gabriel Durin, Mi-Young Lee, Thomas Weyhermueller, Nicolas KAEFFER, Walter Leitner

Hydride-free Hydrogenation: Unraveling the Mechanism of Electrocatalytic Alkyne Semihydrogenation by Nickel-Bipyridine Complexes

10.26434/chemrxiv-2023-whtfd

Posted

Mar 28, 2023

John Kendrick, Andrew Burnett

Exploring the Stability and Disorder in the Polymorphs of L-Cysteine through Density Functional Theory and Vibrational Spectroscopy

10.26434/chemrxiv-2023-n2pdw

Posted

Mar 28, 2023

Oleksandr Savateev, Karlo Nolkemper, Thomas Kühne, Yevheniia Markushyna, Markus Antonietti

Degree of Carbon Nitride Photocharging Controls Energetics of Hydrogen Transfer in Photochemical Cascade Processes

10.26434/chemrxiv-2023-0cbr9

Posted

Mar 28, 2023

Maximilian Plaß, Maxwell Terban, Tanja Scholz, Igor Moundrakovski, Viola Duppel, Robert Dinnebier, Bettina Lotsch

Structure and Ionic Conductivity of the Li-disordered Bismuth ortho-Thiophosphate Li60– 3xBi16+x(PS4)36 with x = 4.2 to 6.7

10.26434/chemrxiv-2023-gvxnv

Posted

Mar 28, 2023

Laura Varga, Kathrin Fenner, Heinz Singer, Mark Honti

From market to environment – consumption-normalised pharmaceutical emissions in the Rhine catchment

10.26434/chemrxiv-2023-f4rg6

Posted

Mar 28, 2023

Kankanala Naveen Kumar, Yaman Chauhan, V. Ravichandiran, Sharada Prasanna Swain

Copper (II) bromide/NMO system for α-amination of esters in solvent-free condition

10.26434/chemrxiv-2023-s8ft1

Posted

Mar 28, 2023

Mouzma Mhate, Chandra Sekhara Mahanta, Kankanala Naveen Kumar, Devendra K. Dhaked, V. Ravichandiran, Sharada Prasanna Swain

Selenourea as a hydrogen bond donor catalyst and source of selenium for metal-, activator-free synthesis of selenoesters in a batch and flow reactor

10.26434/chemrxiv-2023-m6zbz

Posted

Mar 28, 2023

Alexandre C. Foucher, Daniel J. Rosen, Shengsong Yang, Dario Ferreira Sanchez, Ilia I. Sadykov, Daniel Grolimund, Anatoly I. Frenkel, Christopher B. Murray, Eric A. Stach

Stable and efficient Ir nanoshells for oxygen reduction and evolution reactions

10.26434/chemrxiv-2023-2h4jm

Posted

Mar 28, 2023

Jasmine Pople, Thomas Nicholls, Le Nhan Pham, Witold Bloch, Lynn Lisboa, Michael Perkins, Christopher Gibson, Michelle Coote, Zhongfan Jia, Justin Chalker

Electrochemical synthesis of poly(trisulfides)

10.26434/chemrxiv-2023-9nv60

Posted

Mar 28, 2023

Giuseppe Zuccarello, Leonardo Nanini, Ana Arroyo-Bondía, Nicolás Fincias, Isabel Arranz, Alba H. Pérez-Jimeno, Matthias Peeters, Inmaculada Martín-Torres, Anna Sadurní, Víctor García-Vázquez, Yufei Wang, Mariia S. Kirillova, Marc Montesinos-Magraner, Ulysse Caniparoli, Gonzalo D. Núñez, Feliu Maseras, Maria Besora, Imma Escofet, Antonio M. Echavarren

Enantioselective Catalysis with Pyrrolidinyl Gold(I) Complexes: DFT and NEST Analysis of the Chiral Binding Pocket

10.26434/chemrxiv-2023-vxlcf

Posted

Mar 28, 2023

Haewon Song, Toshiki Mikami, Sohei Majima, Jeffrey Bode

Atomic Tailoring of Ubiquitin Side Chains Influences E2-Mediated Ubiquitin Chain Formation

10.26434/chemrxiv-2023-26rl0

Posted

Mar 28, 2023

Karen Hakobyan, Benjamin Noble, Jiangtao Xu

Solid-Phase Synthesis of Iterative RAFT Single Unit Monomer Insertion Adducts

10.26434/chemrxiv-2023-lgjq6

Posted

Mar 29, 2023

Guofeng Li, Zixuan Huang, Benjamin Noble, Donald Thomas, Yingying Chu, Ruizhe Liu, Lei Zhang, Kotaro Satoh, Masami Kamigaito, Mchelle Coote, Xing Wang, Jiangtao Xu

Stereodivergent Synthesis of Enantiopure Oligomers with Tailored Physical Properties

10.26434/chemrxiv-2023-60vb6

Posted

Mar 29, 2023

Alexandros Filippas, Kyle Katreeb, Alp Manavbasi, Juraj Liska, Nian Liu

Aluminum Beverage Can Lid Testing Method Under Real Conditions with EIS Online Monitoring

10.26434/chemrxiv-2023-ss46w

Posted

Mar 29, 2023

Xin Meng, Srividya Ganapathy, Lars van Roemburg, Marco Post, Daan Brinks

Voltage imaging with engineered proton-pumping Rhodopsins: Insights from the proton transfer pathway

10.26434/chemrxiv-2023-0bf2c

Posted

Mar 29, 2023

João Luis Nascimento Mossri, Rodrigo Leonardo Barboza Rodrigues, Jakler Nichele, Itamar Borges Jr

Density functional theory investigation of green stabilizer reactions: curcumin in nitrocellulose-based propellants

10.26434/chemrxiv-2023-dwwdt

Posted

Mar 29, 2023

Mingyuan Xu, HongMing Chen

Tree-Invent: A novel molecular generative model constrained with topological tree

10.26434/chemrxiv-2023-m77vk

Posted

Mar 29, 2023

Agriculture and Food Chemistry

Vanda Púčiková, Sascha Rohn, Franziska Hanschen

Glucosinolate accumulation and hydrolysis in leafy Brassica vegetables are depending on leaf age

10.26434/chemrxiv-2023-vlnwh

Posted

Mar 29, 2023

Amirbek Radzhabov, Natalia Soldatova, Daniil Ivanov, Mekhman Yusubov, Vadim Kukushkin, Pavel Postnikov

Metal-free and Atom-efficient Protocol for Diarylation of Selenocyanate by Diaryliodonium Salts

10.26434/chemrxiv-2023-zb8fd

Posted

Mar 29, 2023

Angelo Frei, Annick Van Niekerk, Cassiem M. Joseph, Angela Kavanagh, Hue Dinh, Andrew J. Swarts, Selwyn F. Mapolie, Johannes Zuegg, Amy K. Cain, Alysha G. Elliott, Mark A. T. Blaskovich

The antimicrobial properties of Pd(II)- and Ru(II)-pyta complexes

10.26434/chemrxiv-2023-j4fg9

Posted

Mar 29, 2023

Xuelin Yao, Heng Zhang, Fanmiao Kong, Masanari Okuno, Peter N. Horton, Simon J. Coles, Lapo Bogani, Mischa Bonn, Hai I. Wang, Klaus Müllen, Akimitsu Narita

Solution Synthesis of N = 8 Armchair Graphene Nanoribbons with High Charge Carrier Mobility

10.26434/chemrxiv-2023-bhmw3

Posted

Mar 29, 2023

Sajjad Naeimipour, Fatemeh Rasti Boroojeni, Philip Lifwergren, Robert Selegård, Daniel Aili

Multimodal and Dynamic Cross-Linking of Modular Thiolated Alginate-Based Bioinks

10.26434/chemrxiv-2023-5v9s0

Posted

Mar 29, 2023

Bharath Raghavan, Mirko Paulikat, Katya Ahmad, Lara Callea, Andrea Rizzi, Emiliano Ippoliti, Davide Mandelli, Laura Bonati, Marco De Vivo, Paolo Carloni

Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations

10.26434/chemrxiv-2023-5kkv4

Posted

Mar 29, 2023

Masatoshi Tosaka, Hinako Takeuchi, Masato Kibune, Tianxiang Tong, Nanyi Zhu, Shigeru Yamago

Stochastic Simulation of Controlled Radical Polymerization of Den-dritic Hyperbranched Polymers

10.26434/chemrxiv-2023-l55nn

Posted

Mar 29, 2023

Fengfei Zhang, Eva Aw, Alexander Eaton, Rebecca Shutt, Juhwan Lim, Jung Ho Kim, Thomas Macdonald, Cesar De Leon Reyes, Arjun Ashoka, Raj Pandya, Oliver Payton, Loren Picco, Caroline Knapp, Akshay Rao, Christopher Howard, Adam Clancy

Production of Magnetic Arsenic-Phosphorus Alloy Nanoribbons with Small Band Gaps and High Hole Conductivities

10.26434/chemrxiv-2023-xr63l

Posted

Mar 29, 2023

David Kreutter, Jean-Louis Reymond

Multistep retrosynthesis combining a disconnection aware triple transformer loop with a route penalty score guided tree search

10.26434/chemrxiv-2022-8khth-v2

Posted

Mar 29, 2023

Agriculture and Food Chemistry

Fynn Brix, Tobias Demetrowitsch, Julia Jensen-Kroll, Helena Zacharias, Silke Szymczak, Matthias Laudes, Stefan Schreiber, Karin Schwarz

Evaluating the effect of data merging and post-acquisition normalization on statistical analysis of untargeted high-resolution mass spectrometry based urinary metabolomics data

10.26434/chemrxiv-2023-v3s9d-v2

Posted

Mar 29, 2023

Bringqing Liu, Yasmine S. Zubi, Jared C. Lewis

Iridium(III) Polypyridine Artificial Metalloenzymes with Tunable Photophysical Properties: a New Platform for Visible Light Photocatalysis in Aqueous Solution

10.26434/chemrxiv-2022-j8gc2-v2

Posted

Mar 29, 2023

Marie Auvray, Delphine Naud-Martin, Gaëlle Fontaine, Frédéric Bolze, Gilles Clavier, Florence Mahuteau-Betzer

Ultrabright two-photon excitable red-emissive fluorogenic probes for fast and wash-free bioorthogonal labeling in live cells

10.26434/chemrxiv-2023-s7zp9-v2

Posted

Mar 29, 2023

Johannes R. Vornweg, Mario Wolter, Christoph R. Jacob

A simple and consistent quantum-chemical fragmentation scheme for proteins that includes two-body contributions

10.26434/chemrxiv-2022-bq85z-v3

Posted

Mar 29, 2023

Michelle Ernst, Ganna Gryn'ova

Engineering Host-Guest Interactions in Organic Framework Materials for Drug Delivery

10.26434/chemrxiv-2023-lf181-v2

Posted

Mar 29, 2023

David Raveenthrarajan, Thershan Satkunarajah, Brooklyn Kostiuk, Marc Adler

Direct Alkylative Reductive Amination using 1-Allylsilatrane

10.26434/chemrxiv-2023-2q6df

Posted

Mar 29, 2023

Olufunke Olugbenga, Joy Okpuzor

Effects of Senna alata Extract on the Hematological and Biochemical Alterations in Rats Exposed to Carcinogen

10.26434/chemrxiv-2023-d0fxs

Posted

Mar 29, 2023

Atsushi Okazawa, Naoki Sanada, Shuichi Hiraoka

Kinetically controlled self-assembly of Rh(II)-based squares assisted by monotopic ligand

10.26434/chemrxiv-2023-mpqxg

Posted

Mar 29, 2023

Tariq Bhatti, Akshai Kumar, Ashish Parihar, Thomas Emge, Faraj Hasanayn, Alan Goldman

Metal-Ligand Tautomerism, Electron-Transfer, and C(sp3)-H Activation by a 4 Pyridinyl-Pincer Iridium Hydride Complex

10.26434/chemrxiv-2023-8sbll-v2

Posted

Mar 29, 2023

Ly Thi Huong Luu Le, Jeeyoung Lee, Dongjoon Im, Sunha Park, Kyoung-Doo Hwang, Jung Hoon Lee, Yanxialei Jiang, Yong-Seok Lee, Young Ho Suh, Hugh I. Kim, Min Jae Lee

Self-aggregating Tau Fragments Recapitulate Pathologic Phenotypes and Neurotoxicity of Alzheimer's Disease in Mice

10.26434/chemrxiv-2023-9272t-v2

Posted

Mar 29, 2023

Ryohei Doi, Masashi Yasuda, Naoki Kajita, Kenta Koh, Sensuke Ogoshi

Nickel-catalyzed exhaustive hydrodefluorination of perfluoroalkyl arenes

10.26434/chemrxiv-2023-9tkg4

Posted

Mar 29, 2023

Maryam Naseri, Christian Code, Yi Sun

Synthesis of polydiacetylene (PDA) particles for detection of histamine

10.26434/chemrxiv-2023-2260m

Posted

Mar 30, 2023

Tsukasa Abe, Shinnosuke Horiuchi, Shuichi Hiraoka

Pathway-dependent quantitative self-assembly of a metastable Pd6L4 square-based pyramid promoted by template and assist anions

10.26434/chemrxiv-2023-7m018

Posted

Mar 30, 2023

Titouan Teunens, Benedetta Carlotti, Fausto Puntoriero, Loredana Latterini, Sebastiano Campagna, Jérôme Cornil, Cécile Moucheron

Ultrafast relaxation processes in photoactive heteroleptic copper(I) complexes: insights into the interplay between excited states.

10.26434/chemrxiv-2023-wmk67

Posted

Mar 30, 2023

Recent Developments in Noncovalent Interaction Methods

Daniel Sethio

10.26434/chemrxiv-2023-c4r6p

Posted

Mar 30, 2023

Shitanshu Bajpai, Brian Petkov, Muchen Tong, Charlles Abreu, Nisanth Nair, Mark Tuckerman

An interoperable implementation of collective-variable based enhanced sampling methods in extended phase space within the OpenMM package

10.26434/chemrxiv-2023-wwxq2

Posted

Mar 30, 2023

Cameron Chrisman, Max Kudisch, Katherine Puffer, Trevor Stewart, Yisrael Lamb, Chern-Hooi Lim, Randolph Escobar, Pall Thordarson, Jeffrey Johannes, Garret Miyake

Halide Non-Innocence and Direct Photo-Reduction of Ni(II) Enables Coupling of Aryl Chlorides in Dual Catalytic, Carbon-Heteroatom Bond Forming Reactions

10.26434/chemrxiv-2023-x76sp

Posted

Mar 30, 2023

Aditi Sharma, Upasana Bhardwaj, Maya Marinova, Antonio Da Costa, Anthony Ferri, Sebastien Royer, Jérémy Dhainaut, Himmat Singh Kushwaha

Borophene: A Piezocatalyst

10.26434/chemrxiv-2023-2lhk3

Posted

Mar 30, 2023

William J. Zamora Ramírez, Antonio Viayna, Silvana Pinheiro, Carles Curutchet, Laia Bisbal, Rebeca Ruiz, Clara Ràfols, F. Javier Luque

Prediction of Toluene/Water Partition Coefficient in the SAMPL9 Blind Challenge: Assessment of Machine Learning and IEF-PCM/MST Continuum Solvation Models

10.26434/chemrxiv-2023-fg64s

Posted

Mar 30, 2023

ORF8 Breaks Genetic System of Macrophage to Escape Reproductive Immunity by Telomerase and NOS-Like System

wenzhong liu, hualan Li

10.26434/chemrxiv-2023-2xrtl-v2

Posted

Mar 30, 2023

Wanzhen Chen, Husein Almuhtaram, Robert Andrews, Hui Peng

Unanticipated Thio-oxidation of Organophosphite Chemical Additives in PVC Microplastics Following In-Situ Weathering

10.26434/chemrxiv-2023-20bx2

Posted

Mar 30, 2023

Daniel Ess, Jugal Kumawat, Iran Macias

Dinuclear Influence on the Mechanism, Reactivity, and Selectivity During Rh-Al Catalyzed Aryl Ether C-O Bond Reduction/Defunctionalization

10.26434/chemrxiv-2023-v4b8f

Posted

Mar 30, 2023

Gulsana Sissengaliyeva, Fabrice Dénès, Vladilena Girbu, Veaceslav Kulcitki, Elena Hofstetter, Philippe Renaud

Radical Mediated Hydroperfluoroalkylation of Unactivated Alkenes

10.26434/chemrxiv-2023-qbqcv

Posted

Mar 30, 2023

Jean-Paul Douliez, Arnaud Saint Jalmes

Bulk, one step generation of single-core double emulsions from polymer-osmose-induced aqueous phase separation in polar oil droplets

10.26434/chemrxiv-2023-v5gll

Posted

Mar 30, 2023

Joshua Buckner, Xiaorong Liu, Arghya Chakravorty, Yujin Wu, Luis Cervantes, Thanh Lai, Charles Brooks

pyCHARMM: Embedding CHARMM Functionality in a Python Framework

10.26434/chemrxiv-2023-j6wt1-v2

Posted

Mar 30, 2023

Xiaojuan Ni, Hong Li, Jean-Luc Bredas

Electronic and Magnetic Properties of Oligomers and Chains of Poly(benzodifurandione) (PBDF), A Highly Conducting n-Type Polymer

10.26434/chemrxiv-2023-vmmht-v2

Posted

Mar 30, 2023

Exciton localization and transfer in azobenzene aggregates: A surface hopping molecular dynamics study

Evgenii Titov

10.26434/chemrxiv-2023-grc4t

Posted

Mar 30, 2023

Yusran Yusran, Jiabin Xing, Qihan Lin, Gang Wu, Wen-Chang Peng, Yan Wu, Tianhui Su, Lingyi Yang, Liming Zhang, Qiaowei Li, Hui Wang, Zhan-Ting Li, Dan-Wei Zhang

Metallaphotocatalytic Amination of Aryl Chlorides Enabled by Highly Crystalline Acetylene-Based Hydrazone-linked Covalent Organic Frameworks

10.26434/chemrxiv-2023-z0xx1

Posted

Mar 30, 2023

Feichen Cui, Yang Sui, Yipeng Zhang, Zhikun Xie, Jiajun Yan

Is HF really necessary? Revisiting silica etching protocols in particle brushes

10.26434/chemrxiv-2023-6z4fp

Posted

Mar 30, 2023

Michael Cunningham, Danielle Pins, Zoltan Dezso, Maricel Torrent, Aparna Vasanthakumar, Abhishek Pandey

PINNED: Identifying Characteristics of Druggable Human Proteins Using an Interpretable Neural Network

10.26434/chemrxiv-2023-8gp23

Posted

Mar 30, 2023

Bayu Ahmad, Kaitlyn Keasler, Emily Stacy, Sijing Meng, Thomas Hicks, Phillip Milner

MOFganic Chemistry: Challenges and Opportunities for Metal-Organic Frameworks in Synthetic Organic Chemistry

10.26434/chemrxiv-2023-w67kp

Posted

Mar 30, 2023

Kanji Kaneko, Mamiko Tsugane, Taku Sato, Takeshi Hayakawa, Yosuke Hasegawa, Hiroaki Suzuki

Vibration Induced Flow Facilitating Affinity-Based Aggregation for Rapid Detection and Quantification of Nanoparticles

10.26434/chemrxiv-2023-jz1hq

Posted

Mar 30, 2023

Subhadeep Banerjee, Ankita Narwal, Sandeep K. Reddy, Sharma S. R. K. C. Yamijala

Promising anode materials for alkali metal ion batteries: A case study on cobalt anti-MXenes

10.26434/chemrxiv-2023-b5257

Posted

Mar 30, 2023

Abhik Ghosh, Jeanet Conradie

Gold(II) Porphyrins are Inherently Waved

10.26434/chemrxiv-2023-7fd7x

Posted

Mar 30, 2023

Monika Zimmermann, Lukas R.H. Gerken, Shianlin Wee, Vera M. Kissling, Anna Lena Neuer, Elena Tsolaki, Alexander Gogos, Maria R. Lukatskaya, Inge K. Herrmann

Radiotherapy Enhancement by Ti3C2Tx MXenes

10.26434/chemrxiv-2023-j8hmc

Posted

Mar 30, 2023

Adrian Krzyzanowski, Axel Pahl, Michael Grigalunas, Herbert Waldmann

Spacial Score – A Comprehensive Topological Indicator for Small Molecule Complexity

10.26434/chemrxiv-2023-nd1ll

Posted

Mar 30, 2023

Sharada Prasanna Swain, Chandra Sekhara Mahanta, Madan Maurya, Debabrata Mandal, V. Ravichandiran, Vipan Parihar

Exploring SK/S1P/S1PR pathway as a target for antiviral drug development

10.26434/chemrxiv-2023-txmbq

Posted

Mar 31, 2023

Thibaud Rossel, Bruno Therrien, Kyrian Engel, Maya Mischler, Gabriel Di Lullo, Valentin Piccard

Reaching selective fluorescence phosphate detection over pyrophosphate with a cerium-based chemosensor in aqueous media

10.26434/chemrxiv-2022-3tfg6-v5

Posted

Mar 31, 2023

song jiang, Monalisa Mohanty

Synthesis and characterization of a novel biocompatible, non-toxic, and fast-gelling chitosan-PEG hydrogel based on Michael addition

10.26434/chemrxiv-2023-s233k-v2

Posted

Mar 31, 2023

Song Jiang, Tianjin Zhang

Studies About A biocompatible Maleimide-modified Dextran And Hyaluronic Acid Hydrogel System

10.26434/chemrxiv-2023-3949g-v2

Posted

Mar 31, 2023

Guoling Huang, Xunbo Lu, Fangpeng Liang

Transition-Metal-Free and Redox-Neutral Strategy for Sulfilimines Synthesis via S-Arylation of Sulfenamides

10.26434/chemrxiv-2023-2frs3

Posted

Mar 31, 2023

Yifan Quan, Yifu Ouyang, Michael Mardini, Ravi Shankar Palani, Daniel Banks, James Kempf, W. Tom Wenckebach, Robert G. Griffin

Resonant Mixing Dynamic Nuclear Polarization

10.26434/chemrxiv-2023-h106f

Posted

Mar 31, 2023

Nazarii Sabat, Dace Katkevica, Karlis Pajuste, Marie Flamme, Andreas Stämpfli, Martins Katkevics, Steven Hanlon, Serena Bisagni, Kurt Püntener, Filippo Sladojevich, Marcel Hollenstein

Towards the controlled enzymatic synthesis of LNA containing oligonucleotides

10.26434/chemrxiv-2023-079b9

Posted

Mar 31, 2023

Julia Arnanz, Fernando Romeo Gella, Juan J. Nogueira, Inés Corral

In Silico Investigation of the Photoisomerization Mechanism of Push-Push Azoderivatives

10.26434/chemrxiv-2023-2c6bb

Posted

Mar 31, 2023

Miranda Baran, Rebecca Hof, Angelique Groot, Irene Eurlings, Jet Gijsbrechts, Britt de Jong, Jeremy Wulff

Safety Evaluation of a Prototypical Diazirine-Based Covalent Crosslinker and Molecular Adhesive

10.26434/chemrxiv-2023-02szg

Posted

Mar 31, 2023

A. Kirstin Sockwell, Teagan F. M. Sweet, Brodie Barth, Sara B. Isbill, Nicole A. DiBlasi, Jennifer E. S. Szymanowski, Ginger E. Sigmon, Allen G. Oliver, Andrew J. Miskowiec, Peter C. Burns, Amy E. Hixon

Insight into the structural ambiguity of actinide(IV) oxalate sheet structures: a case for alternate coordination geometries

10.26434/chemrxiv-2023-qw7tv

Posted

Mar 31, 2023

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

Computational Discovery of Stable Metal-Organic Frameworks for Methane-to-Methanol Catalysis

10.26434/chemrxiv-2023-cj9p9

Posted

Mar 31, 2023

Sheshadri S Temkar, Tarun M, Seema Tharannum, Dinesh M S

Synthesis and Characterization of Iron oxide Nanoparticles with Thymoquinone

10.26434/chemrxiv-2023-vv65f

Posted

Mar 31, 2023

Sarah Derbali, Lucia Leonat, Viorica Stancu, Andrei Tomulescu, Aurelian Galca, Khalid Nouneh, Ioana Pintilie, M. Ebn Touhami, Mihaela Florea

Partial replacement of Pb2+ in MAPbI2.6Cl0.4 perovskite films and their photovoltaic performance

10.26434/chemrxiv-2023-qr03r

Posted

Mar 31, 2023

Enrico Lavagna, Sebastian Salassi, Davide Bochicchio, GIULIA ROSSI

Dumbbells, chains, and ribbons: anisotropic self-assembly of isotropic nanoparticles

10.26434/chemrxiv-2023-fhmvj

Posted

Mar 31, 2023

Kinga Kaniewska-Laskowska, Marcin Czapla, Jarosław Chojnacki, Rafał Grubba

Application of nonmetallic frustrated cations in the activation of small molecules