Archive | ChemRxiv | Cambridge Open Engage

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.

Posted

Mar 01, 2023

10.26434/chemrxiv-2023-5g38r

Marko Melander, Tongwei Wu, Karoliina Honkala

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

Posted

Mar 01, 2023

10.26434/chemrxiv-2021-r621x-v3

10.26434/chemrxiv-2023-41sjn

Asphaltene Interactions Observed at Interfaces: A Mini Review

Archana Jagadisan

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

Posted

Mar 01, 2023

10.26434/chemrxiv-2023-vkq8q

Organometallic Chemistry

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

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

Posted

Mar 01, 2023

10.26434/chemrxiv-2023-l58hm

Yiwen Wang, Zehua Chen, Yang Yang

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

Posted

Mar 01, 2023

10.26434/chemrxiv-2023-tcdgw

Masahiro Hosoya, Yusuke Saito, Yousuke Horiuchi

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

Posted

Mar 01, 2023

10.26434/chemrxiv-2023-g0j05

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

Posted

Mar 01, 2023

10.26434/chemrxiv-2023-44kmc

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

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

Posted

Mar 02, 2023

10.26434/chemrxiv-2023-w54wn

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

Posted

Mar 02, 2023

10.26434/chemrxiv-2023-20wr2

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

Posted

Mar 02, 2023

10.26434/chemrxiv-2022-8lr3v-v2

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

Multi-domain Automated Patterning of DNA-Functionalized Hydrogels

Posted

Mar 02, 2023

10.26434/chemrxiv-2023-qmfjq-v2

Clay Bell, Chiemezie Ilonze, Aidan Duggan, Daniel Zimmerle

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

Posted

Mar 02, 2023

10.26434/chemrxiv-2022-4hc7q-v3

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

Posted

Mar 02, 2023

10.26434/chemrxiv-2023-bjcxb

Arkajit Mandal, Michael Taylor, Pengfei Huo

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

Posted

Mar 02, 2023

10.26434/chemrxiv-2023-8ww7s

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

Posted

Mar 02, 2023

10.26434/chemrxiv-2023-fh7nz

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

Posted

Mar 02, 2023

10.26434/chemrxiv-2023-1cjfr

Tak Kim, Shaun Smith, Alexander Brown, Nicholas Garozzo, Christopher Brown

Hydrothermal Activation of Sugarcane Mill Mud and its Increased Imidacloprid Adsorption Capability

Posted

Mar 02, 2023

10.26434/chemrxiv-2023-1ntrh

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

Posted

Mar 02, 2023

10.26434/chemrxiv-2023-mhrxj

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

Posted

Mar 02, 2023

10.26434/chemrxiv-2023-1p6sn

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

Posted

Mar 02, 2023

10.26434/chemrxiv-2023-pn7db

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

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

Posted

Mar 02, 2023

10.26434/chemrxiv-2023-51bqx

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

Lithium Catalysed Sequence Selective Ring Opening Terpolymerisation: A Mechanistic Study

Posted

Mar 02, 2023

10.26434/chemrxiv-2023-t7bcd

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

Posted

Mar 02, 2023

10.26434/chemrxiv-2023-19xhw

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

Posted

Mar 03, 2023

10.26434/chemrxiv-2023-6xnn8

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

Posted

Mar 03, 2023

10.26434/chemrxiv-2023-fxdp0

Sajan Pradhan, Fahimeh Mohammadi, Jean Bouffard

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

Posted

Mar 03, 2023

10.26434/chemrxiv-2023-698w9

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

Posted

Mar 03, 2023

10.26434/chemrxiv-2023-v07wb-v2

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

Posted

Mar 03, 2023

10.26434/chemrxiv-2023-x92bw

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

Posted

Mar 03, 2023

10.26434/chemrxiv-2023-63gsc

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

Posted

Mar 03, 2023

10.26434/chemrxiv-2023-b875x

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

Posted

Mar 03, 2023

10.26434/chemrxiv-2023-gq2h0

Abigail Enders, Nicole North, Jessica Clark, Heather Allen

Saccharide concentration prediction from proxy-sea surface microlayer samples analyzed via ATR-FTIR spectroscopy and quantitative machine learning

Posted

Mar 03, 2023

10.26434/chemrxiv-2023-d2ztk

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

Two-Coordinate Coinage Metal Complexes as Solar Photosensitizers

Posted

Mar 03, 2023

10.26434/chemrxiv-2023-fkkfz-v2

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

Posted

Mar 03, 2023

10.26434/chemrxiv-2023-c44ls

Matthew Kroonblawd, Sorin Bastea, H. Keo Springer

Predicted Viscosity of Liquid HMX up to 40 GPa

Posted

Mar 03, 2023

10.26434/chemrxiv-2023-rp8hp

Rachel Motz, Alexandra Sun, Dan Lehnherr, Serge Ruccolo

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

Posted

Mar 03, 2023

10.26434/chemrxiv-2023-r3r50

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

Posted

Mar 03, 2023

10.26434/chemrxiv-2023-h75nl

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

Posted

Mar 03, 2023

10.26434/chemrxiv-2022-mbzrv-v2

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

Posted

Mar 06, 2023

10.26434/chemrxiv-2023-9msp2

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

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

Posted

Mar 06, 2023

10.26434/chemrxiv-2023-nvxkg

Christopher Ehlert, Anna Piras, Ganna Gryn'ova

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

Posted

Mar 06, 2023

10.26434/chemrxiv-2023-6sh7v-v2

Kohei Sato, Charlotte E. Farquhar, Bradley Pentelute

Automated Fast-Flow Synthesis of C9orf72 Dipeptide Repeat Proteins

Posted

Mar 06, 2023

10.26434/chemrxiv-2023-17b15

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

Posted

Mar 06, 2023

10.26434/chemrxiv-2023-8mfq8

Dhrubajyoti Maji, RANJIT Biswas

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

Posted

Mar 06, 2023

10.26434/chemrxiv-2023-dlx9v

Sakshi Nain, Manish Kumar, Md. Ehesan Ali

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

Posted

Mar 06, 2023

10.26434/chemrxiv-2022-c6tz8-v2

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

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

Posted

Mar 06, 2023

10.26434/chemrxiv-2023-28r9s

Zhiwen Pan, Jan Dellith, Lothar Wondraczek

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

Posted

Mar 06, 2023

10.26434/chemrxiv-2023-893q4

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

Posted

Mar 06, 2023

10.26434/chemrxiv-2023-rrc6v

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

Posted

Mar 06, 2023

10.26434/chemrxiv-2022-z0t4g-v3

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

Posted

Mar 06, 2023

10.26434/chemrxiv-2022-1rnqh-v2

Floris Buttard, Xavier Guinchard

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

Posted

Mar 06, 2023

10.26434/chemrxiv-2023-wgv41

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

Posted

Mar 06, 2023

10.26434/chemrxiv-2023-cbfs1

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

Regioselective Fluorohydrin Synthesis from Allylsilanes

Posted

Mar 06, 2023

10.26434/chemrxiv-2023-1ncv5

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

Posted

Mar 06, 2023

10.26434/chemrxiv-2023-jbjh2

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

Posted

Mar 06, 2023

10.26434/chemrxiv-2023-jm1sn

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

Posted

Mar 06, 2023

10.26434/chemrxiv-2023-fhpvz

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

Posted

Mar 06, 2023

10.26434/chemrxiv-2023-gh1mw

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

Posted

Mar 06, 2023

10.26434/chemrxiv-2023-fcw92

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

Posted

Mar 06, 2023

10.26434/chemrxiv-2023-hsh8k

Kirk Schanze, Habtom Gobeze, Daniel Martinez

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

Posted

Mar 06, 2023

10.26434/chemrxiv-2023-xdc31

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

Posted

Mar 06, 2023

10.26434/chemrxiv-2023-6hsh2

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

Posted

Mar 07, 2023

10.26434/chemrxiv-2022-jjm0j-v4

10.26434/chemrxiv-2023-bvj4f-v2

The Chemical Bond in H2: An Orbital Exchange Calculation

Paul Merrithew

Posted

Mar 07, 2023

Krishanthi Weerasinghe, Lichang Wang

DFT and TDDFT Studies of Silicon Analogs of Fluorescein Derivatives

Posted

Mar 07, 2023

10.26434/chemrxiv-2023-860zh

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

Posted

Mar 07, 2023

10.26434/chemrxiv-2023-32hnp

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

A saddle-shaped expanded porphyrinoid fitting C60

Posted

Mar 07, 2023

10.26434/chemrxiv-2023-pm414

Shayna Hilburg, Tianyi Jin, Alfredo Alexander-Katz

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

Posted

Mar 07, 2023

10.26434/chemrxiv-2023-qdcth

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

Posted

Mar 07, 2023

10.26434/chemrxiv-2023-qhhkz

Wenhua Leng, Shufeng Zhang, Boyuan Gao, Shuchi Zhang

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

Posted

Mar 07, 2023

10.26434/chemrxiv-2023-5p00c

Inhak Song, Janos Szanyi, Yong Wang, Konstantin Khivantsev

Understanding Reactivity and Stability of Rhodium Supported on Different Ceria Facets in Catalytic NO Reduction and CO/Hydrocarbon Oxidation Reactions

Posted

Mar 07, 2023

10.26434/chemrxiv-2023-9ldvr

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

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

Posted

Mar 07, 2023

10.26434/chemrxiv-2023-bhl82

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

Posted

Mar 07, 2023

10.26434/chemrxiv-2023-q3sd8

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

Posted

Mar 07, 2023

10.26434/chemrxiv-2023-p784w

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

Posted

Mar 07, 2023

10.26434/chemrxiv-2023-1kqm3

Gokce Kantarci, Sezin Mamasoglu, A. Basak Kayitmazer

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

Posted

Mar 07, 2023

10.26434/chemrxiv-2023-5bq6r-v2

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

Posted

Mar 07, 2023

10.26434/chemrxiv-2023-px0fb

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

Posted

Mar 07, 2023

10.26434/chemrxiv-2023-x22xj

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

Posted

Mar 07, 2023

10.26434/chemrxiv-2023-6mrfn

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

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

Posted

Mar 07, 2023

10.26434/chemrxiv-2023-rqpzt

10.26434/chemrxiv-2023-ld9d3

Evolutionary-docking targeting bacterial FtsZ

julio coll

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

Posted

Mar 07, 2023

10.26434/chemrxiv-2023-2t34g

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

Posted

Mar 07, 2023

10.26434/chemrxiv-2023-04x6p

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?

Posted

Mar 07, 2023

10.26434/chemrxiv-2023-91b0s

Ernest Awoonor-Williams, Andrei Golosov, Viktor Hornak

Benchmarking in silico Tools for Cysteine pKa Prediction

Posted

Mar 07, 2023

10.26434/chemrxiv-2023-1fd50

Pradeep Deota, Deepak Singh, Gaurang Bhatt

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

Posted

Mar 07, 2023

10.26434/chemrxiv-2023-hq4xp

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

Posted

Mar 07, 2023

10.26434/chemrxiv-2023-927xz

Chemical Education

10.26434/chemrxiv-2023-ff8wt

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

Devan Solanki

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

Posted

Mar 07, 2023

10.26434/chemrxiv-2023-9s6r7

Syon Schlecht, Haley Fleming, Christina Curtis

Conjugation And Evaluation of Novel Polymeric Naproxen-PEG Esters

Posted

Mar 07, 2023

10.26434/chemrxiv-2023-wlqgg

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

Posted

Mar 07, 2023

10.26434/chemrxiv-2023-3zsvr

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

Posted

Mar 08, 2023

10.26434/chemrxiv-2023-m7wql

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

Posted

Mar 08, 2023

10.26434/chemrxiv-2023-c8k2g

Brenda Andrade, Ashley Chen, Michael K. Gilson

Binding of Phenothiazine Drugs to Heptakis-Methylated β- Cyclodextrin Derivatives: Thermodynamics and Structure

Posted

Mar 08, 2023

10.26434/chemrxiv-2023-z5tcm

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

Posted

Mar 08, 2023

10.26434/chemrxiv-2023-rvzmv

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

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

Posted

Mar 08, 2023

10.26434/chemrxiv-2023-fjjk7-v2

Vladimir Motornov, Radek Pohl, Blanka Klepetářová, Petr Beier

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

Posted

Mar 08, 2023

10.26434/chemrxiv-2023-81glw

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

Posted

Mar 08, 2023

10.26434/chemrxiv-2023-k633r

Dariusz Szczepanik, Miquel Solà

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

Posted

Mar 08, 2023

10.26434/chemrxiv-2023-dkvdg-v2

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

Posted

Mar 08, 2023

10.26434/chemrxiv-2022-vf0jc-v2

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

Posted

Mar 08, 2023

10.26434/chemrxiv-2023-ssf53-v3

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

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

Posted

Mar 08, 2023

10.26434/chemrxiv-2023-q6wxq

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

Posted

Mar 08, 2023

10.26434/chemrxiv-2023-sxb07

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

Posted

Mar 08, 2023

10.26434/chemrxiv-2023-kpx3b

Arpan Choudhury, Raghunathan Ramakrishnan, Debashree Ghosh

Autonomous Assignment of Melanin Spectra amidst Dynamical Heterogeneity

Posted

Mar 08, 2023

10.26434/chemrxiv-2023-tpw0p

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

Posted

Mar 08, 2023

10.26434/chemrxiv-2023-qfsdc

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

Posted

Mar 08, 2023

10.26434/chemrxiv-2023-wvbd3

Amparo Ruiz Carretero, Nelson Ricardo Avila Rovelo, Gabriel Martinez

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

Posted

Mar 08, 2023

10.26434/chemrxiv-2023-dl5c6

Cara-Lena Nies, Michael Nolan

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

Posted

Mar 08, 2023

10.26434/chemrxiv-2023-bjmd1

Qiyuan Zhao, Brett Savoie

Deep Reaction Network Exploration of Glucose Pyrolysis

Posted

Mar 08, 2023

10.26434/chemrxiv-2023-0sqd4

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

Posted

Mar 09, 2023

10.26434/chemrxiv-2023-w09rg-v2

Eveline Tiekink, Pascal Vermeeren, Trevor A. Hamlin

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

Posted

Mar 09, 2023

10.26434/chemrxiv-2023-k5hzm

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.

Posted

Mar 09, 2023

10.26434/chemrxiv-2023-4wmgw

Péter Pál Fehér, Ádám Madarász, András Stirling

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

Posted

Mar 09, 2023

10.26434/chemrxiv-2023-mkwmh

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

Posted

Mar 09, 2023

10.26434/chemrxiv-2023-lql3r

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

Posted

Mar 09, 2023

10.26434/chemrxiv-2023-npdmn

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

Direct mechanocatalysis using Resonant Acoustic Mixing (RAM)

Posted

Mar 09, 2023

10.26434/chemrxiv-2023-4k6jf

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

Posted

Mar 09, 2023

10.26434/chemrxiv-2022-2q7gn-v2

Minori Shimizu, Shuichi Sato

Synthesis and Optical Characterization of Phosphorus-containing Aryl Carbazole Derivatives

Posted

Mar 09, 2023

10.26434/chemrxiv-2023-1wl2z

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

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

Posted

Mar 09, 2023

10.26434/chemrxiv-2023-l54bz

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

Posted

Mar 09, 2023

10.26434/chemrxiv-2023-4gskt

Vahid Nozari, Ayda Azar, Roman Sajzew, Alexander Knebel, Martin Oschatz, Lothar Wondraczek

Latent heat storage using reversible ordering transitions in a metal-organic framework ionic liquid composite

Posted

Mar 09, 2023

10.26434/chemrxiv-2023-0h987

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%

Posted

Mar 09, 2023

10.26434/chemrxiv-2023-70vpw

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

Posted

Mar 09, 2023

10.26434/chemrxiv-2023-jdtd9-v2

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

Posted

Mar 09, 2023

10.26434/chemrxiv-2022-t49dz-v2

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

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

Posted

Mar 09, 2023

10.26434/chemrxiv-2023-z0mqc-v2

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

Posted

Mar 09, 2023

10.26434/chemrxiv-2023-wc46q

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

The need for operando modelling of 27Al NMR in zeolites

Posted

Mar 09, 2023

10.26434/chemrxiv-2023-ggxfl

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

Posted

Mar 09, 2023

10.26434/chemrxiv-2023-5grq5

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.

Posted

Mar 09, 2023

10.26434/chemrxiv-2023-330lz

Hao Zuo, Chen Zhang, Dawen Niu

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

Posted

Mar 09, 2023

10.26434/chemrxiv-2023-3h8tf

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

Posted

Mar 10, 2023

10.26434/chemrxiv-2023-9678k

Chunhui Yan, Calum Fyfe, Craig Jamieson, Marc Reid

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

Posted

Mar 10, 2023

10.26434/chemrxiv-2023-tp5n9

Zihan Zhao, Shuren Zhang, Jie Li, Rong Yang, Zijian Guo

De Novo Screening of Metallodrugs for Combination Immunotherapy using Immunocompetent Patient-derived Tumor Organoids

Posted

Mar 10, 2023

10.26434/chemrxiv-2023-xvl1b

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

Posted

Mar 10, 2023

10.26434/chemrxiv-2023-qm6qr

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

Prospects of Nanoparticle-based Radioenhancement for Radiotherapy

Posted

Mar 10, 2023

10.26434/chemrxiv-2023-3b5nh

Simon Larsen, Joseph Adewuyi, Gael Ung, Abhik Ghosh

Transition Metal Isocorroles as Singlet Oxygen Sensitizers

Posted

Mar 10, 2023

10.26434/chemrxiv-2023-5cb8g

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

Standardizing chemical compounds with language models

Posted

Mar 10, 2023

10.26434/chemrxiv-2022-14ztf-v2

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

Harnessing triaryloxonium ions for aryne generation

Posted

Mar 10, 2023

10.26434/chemrxiv-2023-5wwqd

Seira Takahashi, Fumiko Taguchi, Katsutoshi Hori

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

Posted

Mar 10, 2023

10.26434/chemrxiv-2021-t6n20-v2

MOHAMMAD MASRUR HOSSAIN, Conrad Austin, Igor V. Novosselov

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

Posted

Mar 10, 2023

10.26434/chemrxiv-2023-zxbfn

Taylor Parsons, Ty Balduf, Marco Caricato

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

Posted

Mar 10, 2023

10.26434/chemrxiv-2023-p7cxt

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

Posted

Mar 10, 2023

10.26434/chemrxiv-2023-0tp5j

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

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

Posted

Mar 10, 2023

10.26434/chemrxiv-2023-3q8wj

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

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

Posted

Mar 10, 2023

10.26434/chemrxiv-2022-q8hhp-v2

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

Posted

Mar 10, 2023

10.26434/chemrxiv-2023-wd261-v2

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

Electrostatic Assistance of 4-Mercaptophenylacetic acid catalyzed Native Chemical Ligation

Posted

Mar 10, 2023

10.26434/chemrxiv-2023-1k49m

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

Nonaromatic benzocorroles

Posted

Mar 10, 2023

10.26434/chemrxiv-2023-qsh4c

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

Posted

Mar 10, 2023

10.26434/chemrxiv-2023-zmh4f

10.26434/chemrxiv-2023-3fwrk

Nuclear structures from average quark positions

Ray Walsh

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

Posted

Mar 13, 2023

10.26434/chemrxiv-2023-qlp1h

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

Posted

Mar 13, 2023

10.26434/chemrxiv-2023-1zx8l

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

Posted

Mar 13, 2023

10.26434/chemrxiv-2023-331cp

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

Posted

Mar 13, 2023

10.26434/chemrxiv-2023-wgntf

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

Posted

Mar 13, 2023

10.26434/chemrxiv-2023-sbhsk

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

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

Posted

Mar 13, 2023

10.26434/chemrxiv-2023-pk2lt

Sean Marks, Zachariah Vicars, Aniket Thosar, Amish Patel

Characterizing Surface Ice-philicity Using Molecular Simulations and Enhanced Sampling

Posted

Mar 13, 2023

10.26434/chemrxiv-2023-hwjg0

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

Posted

Mar 13, 2023

10.26434/chemrxiv-2023-wcjnt

10.26434/chemrxiv-2023-7ckb1

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

Ankita Gurav, Ian Webb

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

Posted

Mar 13, 2023

10.26434/chemrxiv-2023-jw4p3

Marius Reinhold, Justin Steinebach, Johannes Walker

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

Posted

Mar 13, 2023

10.26434/chemrxiv-2023-wld91

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

Posted

Mar 13, 2023

10.26434/chemrxiv-2023-w5tgk

Zheng Yu, Nicholas Jackson

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

Posted

Mar 13, 2023

10.26434/chemrxiv-2023-b2hnk

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

Posted

Mar 13, 2023

10.26434/chemrxiv-2023-f6cqh

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

Posted

Mar 13, 2023

10.26434/chemrxiv-2023-nwgg8

Oliver Hirschmann, Harsh H. Bhakta, Wei Xiong

Role of Raman Modes in Polariton Relaxation Process

Posted

Mar 13, 2023

10.26434/chemrxiv-2023-c72r4

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

Posted

Mar 13, 2023

10.26434/chemrxiv-2023-x2srg

Abhishek Mitra, Matthew Hermes, Laura Gagliardi

Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory

Posted

Mar 13, 2023

10.26434/chemrxiv-2023-w5m0w-v2

Amelia Carolina Sparavigna

q-Gaussians and the shapes of Raman spectral lines

Posted

Mar 13, 2023

10.26434/chemrxiv-2023-3k422-v4

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

Posted

Mar 13, 2023

10.26434/chemrxiv-2023-ltv7l

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

Posted

Mar 13, 2023

10.26434/chemrxiv-2023-pc1ll

Omar Abdelrahman, Paul Dauenhauer

Energy Flows in Static and Programmable Catalysts

Posted

Mar 14, 2023

10.26434/chemrxiv-2023-2svfb-v2

Samuel Birrer, Patrick Quinnan, Lauren Zarzar

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

Posted

Mar 14, 2023

10.26434/chemrxiv-2023-c681g

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

Posted

Mar 14, 2023

10.26434/chemrxiv-2023-n60mv

Omobayo Salawu, Adeyemi S. Adeleye

Adsorption of PFAS onto secondary microplastics: A mechanistic study

Posted

Mar 14, 2023

10.26434/chemrxiv-2023-ncmvj

10.26434/chemrxiv-2023-t5ppp

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

Suman Chakravarti

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

Posted

Mar 14, 2023

10.26434/chemrxiv-2023-l2cb6

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

Posted

Mar 14, 2023

10.26434/chemrxiv-2023-w5h0b

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

Posted

Mar 14, 2023

10.26434/chemrxiv-2023-b6jxk

Haoyu Chen, Pavel Kielkowski

Reactivity of Aryl Pinacol Boronates Towards Disulfide Bonds

Posted

Mar 14, 2023

10.26434/chemrxiv-2023-d44rr

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

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

Posted

Mar 14, 2023

10.26434/chemrxiv-2023-vdtq5

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

Understanding the patterns that neural networks learn from chemical spectra

Posted

Mar 14, 2023

10.26434/chemrxiv-2023-8pfk5

10.26434/chemrxiv-2023-fw96z-v2

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

Luis Escalera-Moreno

Posted

Mar 14, 2023

Maria Bzówka, Weronika Bagrowska, Artur Góra

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

Posted

Mar 14, 2023

10.26434/chemrxiv-2023-4zp5t-v3

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

Synthesis and emission dynamics of sub-3 nm single-emitter upconversion nanoparticles

Posted

Mar 14, 2023

10.26434/chemrxiv-2022-w1dh9-v2

George Barnes, Kristopher Kolonko, Kenneth Lucas, Klaudia Poplawski

A Computational and Experimental Examination of the CID of Phosphorylated Serine

Posted

Mar 14, 2023

10.26434/chemrxiv-2023-mvkh8-v2

Subhas Samanta, Supriya Bhunia, Santosh Kumar Jana, Soumik Sarkar, Arpan Das, Sukhendu Mandal, Kishor Sarkar

Norfloxacin-arylazopyrazole conjugates as potent light-active antibiotics: design, synthesis and light-assisted reversible control of antibiotic action

Posted

Mar 14, 2023

10.26434/chemrxiv-2023-f7djm

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

Posted

Mar 14, 2023

10.26434/chemrxiv-2023-6dzf5

Stanislav Jelavic, Bruno Lanson, Nathaniel Findling, Martine Lanson

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

Posted

Mar 14, 2023

10.26434/chemrxiv-2023-6m43n

10.26434/chemrxiv-2023-j0zkx

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

Daniel Neumark

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

Posted

Mar 14, 2023

10.26434/chemrxiv-2023-sn9m3

Isaiah Betinol, Junshan Lai, Saumya Thakur, Jolene Reid

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

Posted

Mar 14, 2023

10.26434/chemrxiv-2022-fh0t2-v2

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

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

Posted

Mar 14, 2023

10.26434/chemrxiv-2023-2t471

Ruslan E. Asfin, Gleb S. Denisov

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

Posted

Mar 14, 2023

10.26434/chemrxiv-2023-v2gzl

Suellen Pereira Espíndola, Jure Zlopasa, Stephen J. Picken

Systematic study of the nanostructures of exfoliated polymer nanocomposites

Posted

Mar 14, 2023

10.26434/chemrxiv-2023-2mtm5

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

Posted

Mar 14, 2023

10.26434/chemrxiv-2023-w9jb5

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

Posted

Mar 14, 2023

10.26434/chemrxiv-2023-vdvlw

Florian Matz, Jonas Nijssen, Thomas Jagau

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

Posted

Mar 14, 2023

10.26434/chemrxiv-2023-xbsr8

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

Computational design of covalently bound dimers for singlet fission

Posted

Mar 14, 2023

10.26434/chemrxiv-2023-l5l62

10.26434/chemrxiv-2023-lkrl9

Study of shrunken (as wrinkles) mango peel

Vikas Kumar Sinha

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

Posted

Mar 14, 2023

10.26434/chemrxiv-2023-3pg7p

Tiange Yuan, Oleksandr Voznyy

Guidelines for reliable urea detection in electrocatalysis

Posted

Mar 15, 2023

10.26434/chemrxiv-2023-lvdcn

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

Posted

Mar 15, 2023

10.26434/chemrxiv-2023-rskwt

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

Alchemical Analysis of FDA Approved Drugs

Posted

Mar 15, 2023

10.26434/chemrxiv-2023-9jms2

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

Posted

Mar 15, 2023

10.26434/chemrxiv-2023-6fxzk

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

Posted

Mar 15, 2023

10.26434/chemrxiv-2023-1bzgp-v2

Lanjing Huo, Christopher Savory

Assessing the Electronic and Optical Properties of Lanathanum Diselenide: a computational study

Posted

Mar 15, 2023

10.26434/chemrxiv-2023-8jn8b-v2

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

Posted

Mar 15, 2023

10.26434/chemrxiv-2022-ddzv8-v3

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

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

Posted

Mar 15, 2023

10.26434/chemrxiv-2023-fx947-v2

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

Posted

Mar 15, 2023

10.26434/chemrxiv-2022-ms1hb-v2

Alessio Bartocci, Elise Dumont

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

Posted

Mar 15, 2023

10.26434/chemrxiv-2023-l2vkp

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

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

Posted

Mar 15, 2023

10.26434/chemrxiv-2023-dggt1

Travis Allen, Jake Graser, Ramsey Issa, Taylor Sparks

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

Posted

Mar 15, 2023

10.26434/chemrxiv-2023-444s3

Alexander G. Squires, David O. Scanlon

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

Posted

Mar 15, 2023

10.26434/chemrxiv-2023-twxlq

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

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

Posted

Mar 15, 2023

10.26434/chemrxiv-2023-nk1c0

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

Posted

Mar 15, 2023

10.26434/chemrxiv-2023-24gfx

Amiel Paz, William Glover

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

Posted

Mar 15, 2023

10.26434/chemrxiv-2023-rbv43

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

Posted

Mar 15, 2023

10.26434/chemrxiv-2023-1nv5r

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

Posted

Mar 15, 2023

10.26434/chemrxiv-2023-xfnf9

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

Posted

Mar 15, 2023

10.26434/chemrxiv-2023-9kxgr

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

Posted

Mar 16, 2023

10.26434/chemrxiv-2023-cfv7c

Ahmad Norouzi, Thomas Rodeman, Brett Paull, Vipul Gupta

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

Posted

Mar 16, 2023

10.26434/chemrxiv-2023-5mgm5

Organometallic Chemistry

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

Posted

Mar 16, 2023

10.26434/chemrxiv-2023-7bzfq-v2

Organometallic Chemistry

Maxim Novikov, Roman Novikov, Yury Tomilov

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

Posted

Mar 16, 2023

10.26434/chemrxiv-2023-gtvm1-v2

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

Posted

Mar 16, 2023

10.26434/chemrxiv-2023-6604r-v2

Christina Trang, Thomas Saal, Michael Inkpen

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

Posted

Mar 16, 2023

10.26434/chemrxiv-2022-lrqzq-v2

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

Posted

Mar 16, 2023

10.26434/chemrxiv-2023-jfjvp-v2

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

Posted

Mar 16, 2023

10.26434/chemrxiv-2022-73k4f-v2

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

Posted

Mar 16, 2023

10.26434/chemrxiv-2023-691rb

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

The Accumulation of Antifreeze Proteins on Ice is Determined by Adsorption

Posted

Mar 16, 2023

10.26434/chemrxiv-2023-vqkrl

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

Excimer Energies

Posted

Mar 16, 2023

10.26434/chemrxiv-2023-08gpl

Rachel Gorelik, Arunima Singh

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

Posted

Mar 16, 2023

10.26434/chemrxiv-2023-w9dr8

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

Single-Sequence Identification of Modified Peptides: A One-Pot Method Using Homologous Biotinyl Azides

Posted

Mar 16, 2023

10.26434/chemrxiv-2023-8w3vf

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

Posted

Mar 16, 2023

10.26434/chemrxiv-2023-xlth4

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

History-Agnostic Battery Degradation Inference

Posted

Mar 16, 2023

10.26434/chemrxiv-2023-sm0lj

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

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

Posted

Mar 16, 2023

10.26434/chemrxiv-2023-l391z

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

Posted

Mar 16, 2023

10.26434/chemrxiv-2023-z04vt

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

Posted

Mar 16, 2023

10.26434/chemrxiv-2023-8jwmj

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

Posted

Mar 16, 2023

10.26434/chemrxiv-2023-2f24p

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

Learning chemical intuition from humans in the loop

Posted

Mar 16, 2023

10.26434/chemrxiv-2023-knwnv-v2