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Archive March 2023

2023
Jan
Feb
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May
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Jul
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Sep
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Category: Catalysis
,
Working Paper
, Title:

Active Site Descriptors from 95Mo NMR Signatures of Silica-supported Mo-based Olefin Metathesis Catalysts

, Authors: Zachariah Berkson, Ran Zhu, Christian Ehinger, Lukas Lätsch, Stefan Schmid, Darryl Nater, Stephan Pollitt, Olga Safonova, Snædís Björgvinsdóttir, Alexander Barnes, Yuriy Román-Leshkov, Gregory Price, Glenn Sunley, Christophe Copéret
Posted
Mar 01, 2023
10.26434/chemrxiv-2023-rdtfc
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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.

, Authors: Anita K. Nivedha, Mihai Burai-Patrascu, Ophélie Rostaing, Prakash Chukka, Bimaldeep Singh, Matej Janezic, Antoine Moitessier, Nicolas Moitessier, Joshua Pottel
Posted
Mar 01, 2023
10.26434/chemrxiv-2023-5g38r
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Marko Melander, Tongwei Wu, Karoliina Honkala
Posted
Mar 01, 2023
10.26434/chemrxiv-2021-r621x-v3
 
Category: Organic Chemistry
,
Review
, Title:

Asphaltene Interactions Observed at Interfaces: A Mini Review

, Authors: Archana Jagadisan
Posted
Mar 01, 2023
10.26434/chemrxiv-2023-41sjn
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Denice van Herwerden, Jake O'Brien, Sascha Lege, Bob Pirok, Kevin Thomas, Saer Samanipour
Posted
Mar 01, 2023
10.26434/chemrxiv-2023-vkq8q
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

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

, Authors: Minzhu Zou, Thomas J. Emge, Kate M. Waldie
Posted
Mar 01, 2023
10.26434/chemrxiv-2023-l58hm
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Yiwen Wang, Zehua Chen, Yang Yang
Posted
Mar 01, 2023
10.26434/chemrxiv-2023-tcdgw
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Masahiro Hosoya, Yusuke Saito, Yousuke Horiuchi
Posted
Mar 01, 2023
10.26434/chemrxiv-2023-g0j05
 
Category: Materials Chemistry
,
Working Paper
, Title:

Antibacterial Properties of AquaSun Sol-Gel Coating

, Authors: Francesca Crisafi, Mario Pagliaro, Gina La Spada, Violetta Lo Cono, Laura Marturano, Cristina Scolaro, Francesco Smedile, Annamaria Visco, Rosaria Ciriminna
Posted
Mar 01, 2023
10.26434/chemrxiv-2023-44kmc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Mitsuru Ohno, Yoshihiro Hayashi, Qi Zhang, Yu Kaneko, Ryo Yoshida
Posted
Mar 02, 2023
10.26434/chemrxiv-2023-w54wn
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Maria Politi, Fabio Baum, Kiran Vaddi, Joshua Vasquez, Edwin Antonio, Brittany P. Bishop, Nadya Peek, Vincent C. Holmberg, Lilo D. Pozzo
Posted
Mar 02, 2023
10.26434/chemrxiv-2023-20wr2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Bella L. Grigorenko, Igor V. Polyakov, Maria G. Khrenova, Goran Giudetti, Shirin Faraji, Anna I. Krylov, Alexander V. Nemukhin
Posted
Mar 02, 2023
10.26434/chemrxiv-2022-8lr3v-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Multi-domain Automated Patterning of DNA-Functionalized Hydrogels

, Authors: Moshe Rubanov, Joshua Cole, Heon-Joon Lee, Elia Gonzalez, Zachary Chen, Rebecca Schulman
Posted
Mar 02, 2023
10.26434/chemrxiv-2023-qmfjq-v2
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: Clay Bell, Chiemezie Ilonze, Aidan Duggan, Daniel Zimmerle
Posted
Mar 02, 2023
10.26434/chemrxiv-2022-4hc7q-v3
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: Shaifali Sartaliya, Raina Sharma, Anjana Sharma, Vianni Chopra, Neethu K M, Deepa Ghosh, Govindasamy Jayamurugan
Posted
Mar 02, 2023
10.26434/chemrxiv-2023-bjcxb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Arkajit Mandal, Michael Taylor, Pengfei Huo
Posted
Mar 02, 2023
10.26434/chemrxiv-2023-8ww7s
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: María Gabriela Montiel Schneider, María Julia Martin, Natalia Cuello, Florencia Favatela, Claudia Gentili, Verónica Elias, Griselda Eimer, Verónica Lassalle
Posted
Mar 02, 2023
10.26434/chemrxiv-2023-fh7nz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Taynara Carvalho-Silva, Lucas Modesto-Costa, Caio Borges, Samir Cavalcante, Roberto Sousa, Antonio Santos Lima, Itamar Borges Jr.
Posted
Mar 02, 2023
10.26434/chemrxiv-2023-1cjfr
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

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

, Authors: Tak Kim, Shaun Smith, Alexander Brown, Nicholas Garozzo, Christopher Brown
Posted
Mar 02, 2023
10.26434/chemrxiv-2023-1ntrh
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Shunsuke Sato, Keita Sekizawa, Soichi Shirai, Naonari Sakamoto, Takeshi Morikawa
Posted
Mar 02, 2023
10.26434/chemrxiv-2023-mhrxj
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Ye Gao, Xu Wang, Xia Wang, Ziwei Hu, Miao Liu, Chunhua Qiao, Yipeng Wang, Xingyue Ji
Posted
Mar 02, 2023
10.26434/chemrxiv-2023-1p6sn
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Posted
Mar 02, 2023
10.26434/chemrxiv-2023-pn7db
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Rui Xu, Jan Meisner, Alexander Chang, Keiran Thompson, Todd Martinez
Posted
Mar 02, 2023
10.26434/chemrxiv-2023-51bqx
 
Category: Catalysis
,
Working Paper
, Title:

Lithium Catalysed Sequence Selective Ring Opening Terpolymerisation: A Mechanistic Study

, Authors: Peter Deglmann, Sara Machleit, Cesare Gallizioli, Susanne Rupf, Alex Plajer
Posted
Mar 02, 2023
10.26434/chemrxiv-2023-t7bcd
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Daniel Strassfeld, Chia-Yu Chen, Han Seul Park, Joong Phan, Jin-Quan Yu
Posted
Mar 02, 2023
10.26434/chemrxiv-2023-19xhw
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Posted
Mar 03, 2023
10.26434/chemrxiv-2023-6xnn8
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Rui Pedro Pimenta das Neves, Bruno Miguel Viveiros Araújo, Maria João Ramos, Pedro Alexandrino Fernandes
Posted
Mar 03, 2023
10.26434/chemrxiv-2023-fxdp0
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Sajan Pradhan, Fahimeh Mohammadi, Jean Bouffard
Posted
Mar 03, 2023
10.26434/chemrxiv-2023-698w9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Zhi-Hang Lee, Po Chuan Lin, Tzuhsiung Yang
Posted
Mar 03, 2023
10.26434/chemrxiv-2023-v07wb-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Jacopo Lupi, Mark Kelly, Ailis O'Shea, Mohammad Reza Ghaani, Stephen Dooley
Posted
Mar 03, 2023
10.26434/chemrxiv-2023-x92bw
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: Shigeru Yamago, Yuhan Jiang, Masato Kibune, Masatoshi Tosaka
Posted
Mar 03, 2023
10.26434/chemrxiv-2023-63gsc
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Taija Fischer, Martijn Tepaske, Martin Suhm
Posted
Mar 03, 2023
10.26434/chemrxiv-2023-b875x
 
Category: Organic Chemistry
,
Working Paper
, Title:

Disequilibrating azoarenes by visible-light sensitization under confinement

, Authors: 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
Posted
Mar 03, 2023
10.26434/chemrxiv-2023-gq2h0
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Abigail Enders, Nicole North, Jessica Clark, Heather Allen
Posted
Mar 03, 2023
10.26434/chemrxiv-2023-d2ztk
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Two-Coordinate Coinage Metal Complexes as Solar Photosensitizers

, Authors: Collin Muniz, Claire Archer, Jack Applebaum, Jonas Schaab, Anushan Alagaratnam, Peter Djurovich, Mark Thompson
Posted
Mar 03, 2023
10.26434/chemrxiv-2023-fkkfz-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Shiv Sharma, Angel Schilke, Jacqueline Phan, Christopher Yip, Prateek Sharma, Ernesto Abel-Santos, Steven Firestine
Posted
Mar 03, 2023
10.26434/chemrxiv-2023-c44ls
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predicted Viscosity of Liquid HMX up to 40 GPa

, Authors: Matthew Kroonblawd, Sorin Bastea, H. Keo Springer
Posted
Mar 03, 2023
10.26434/chemrxiv-2023-rp8hp
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Rachel Motz, Alexandra Sun, Dan Lehnherr, Serge Ruccolo
Posted
Mar 03, 2023
10.26434/chemrxiv-2023-r3r50
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Martin Tovar, Nils Schuth, Thomas Kroll, Gloria Saab-Rincon, Kirsten Lampi, Liliana Quintanar
Posted
Mar 03, 2023
10.26434/chemrxiv-2023-h75nl
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Hanna Braun, Dariusz Mitoraj, Joanna Kuncewicz, Andreas Hellmann, Mohamed M. Elnagar, Joachim Bansmann, Christine Kranz, Timo Jacob, Wojciech Macyk, Radim Beranek
Posted
Mar 03, 2023
10.26434/chemrxiv-2022-mbzrv-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Qiuyue Wu, Wencheng Wang, Chi Zhang, Zhenlong You, Yinyan Zeng, Yinzhu Lu, Suhui Zhang, Xingrui Li, Chaoyong Yang, Yanling Song
Posted
Mar 06, 2023
10.26434/chemrxiv-2023-9msp2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

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

, Authors: Naruki Yoshikawa, Kourosh Darvish, Animesh Garg, Alan Aspuru-Guzik
Posted
Mar 06, 2023
10.26434/chemrxiv-2023-nvxkg
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Christopher Ehlert, Anna Piras, Ganna Gryn'ova
Posted
Mar 06, 2023
10.26434/chemrxiv-2023-6sh7v-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Automated Fast-Flow Synthesis of C9orf72 Dipeptide Repeat Proteins

, Authors: Kohei Sato, Charlotte E. Farquhar, Bradley Pentelute
Posted
Mar 06, 2023
10.26434/chemrxiv-2023-17b15
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Jiahua Wang, Manzar Abbas, Yu Huang, Junyou Wang, Yuehua Li
Posted
Mar 06, 2023
10.26434/chemrxiv-2023-8mfq8
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Dhrubajyoti Maji, RANJIT Biswas
Posted
Mar 06, 2023
10.26434/chemrxiv-2023-dlx9v
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Sakshi Nain, Manish Kumar, Md. Ehesan Ali
Posted
Mar 06, 2023
10.26434/chemrxiv-2022-c6tz8-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Joshua Horton, Simon Boothroyd, Pavan Behara, David Mobley, Daniel Cole
Posted
Mar 06, 2023
10.26434/chemrxiv-2023-28r9s
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Zhiwen Pan, Jan Dellith, Lothar Wondraczek
Posted
Mar 06, 2023
10.26434/chemrxiv-2023-893q4
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

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

, Authors: David O'Loughlin, Molly Haugen, Jason Day, Andrew Brown, Emma Braysher, Nick Molden, Anne Willis, Marion MacFarlane, Adam Boies
Posted
Mar 06, 2023
10.26434/chemrxiv-2023-rrc6v
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Eftychia Eva Kontou, Axel Walter, Oliver Alka, Julianus Pfeuffer, Timo Sachsenberg, Omkar S. Mohite, Matin Nuhamunada, Oliver Kohlbacher, Tilmann Weber
Posted
Mar 06, 2023
10.26434/chemrxiv-2022-z0t4g-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Posted
Mar 06, 2023
10.26434/chemrxiv-2022-1rnqh-v2
 
Category: Catalysis
,
Review
, Title:

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

, Authors: Floris Buttard, Xavier Guinchard
Posted
Mar 06, 2023
10.26434/chemrxiv-2023-wgv41
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Posted
Mar 06, 2023
10.26434/chemrxiv-2023-cbfs1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Regioselective Fluorohydrin Synthesis from Allylsilanes

, Authors: Alexie W. Clover, Adam P. Jones, Gregory O'Neil
Posted
Mar 06, 2023
10.26434/chemrxiv-2023-1ncv5
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Fabian Raymenants, Tom Masson, Jesus San Jose Orduna, Timothy Noel
Posted
Mar 06, 2023
10.26434/chemrxiv-2023-jbjh2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Fleming Bruckmaier, Robin Allert, Nick Neuling, Philipp Amrein, Sebastian Littin, Karl Briegel, Philip Schätzle, Peter Knittel, Maxim Zaitsev, Dominik B. Bucher
Posted
Mar 06, 2023
10.26434/chemrxiv-2023-jm1sn
 
Category: Materials Science
,
Review
, Title:

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

, Authors: 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
Posted
Mar 06, 2023
10.26434/chemrxiv-2023-fhpvz
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Manoel Rodrigues Jr, Ana Senna, Hugo Santos, Lucas Zeoly, Ralph Gomes, Fernando Coelho
Posted
Mar 06, 2023
10.26434/chemrxiv-2023-gh1mw
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Barnali Roy, Puspendu Kuila, Sangam Jha, Debayan Sarkar
Posted
Mar 06, 2023
10.26434/chemrxiv-2023-fcw92
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Naoyuki Nishimura, Hiroaki Tachibana, Hiroyuki Kanda, Takurou. N. Murakami
Posted
Mar 06, 2023
10.26434/chemrxiv-2023-hsh8k
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Kirk Schanze, Habtom Gobeze, Daniel Martinez
Posted
Mar 06, 2023
10.26434/chemrxiv-2023-xdc31
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Posted
Mar 06, 2023
10.26434/chemrxiv-2023-6hsh2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Gengmo Zhou, Zhifeng Gao, Qiankun Ding, Hang Zheng, Hongteng Xu, Zhewei Wei, Linfeng Zhang, Guolin Ke
Posted
Mar 07, 2023
10.26434/chemrxiv-2022-jjm0j-v4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Chemical Bond in H2: An Orbital Exchange Calculation

, Authors: Paul Merrithew
Posted
Mar 07, 2023
10.26434/chemrxiv-2023-bvj4f-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

DFT and TDDFT Studies of Silicon Analogs of Fluorescein Derivatives

, Authors: Krishanthi Weerasinghe, Lichang Wang
Posted
Mar 07, 2023
10.26434/chemrxiv-2023-860zh
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Yuanhui Pan, Ching-Hwa Ho, Francesco Paesani, Raja Ghosh
Posted
Mar 07, 2023
10.26434/chemrxiv-2023-32hnp
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A saddle-shaped expanded porphyrinoid fitting C60

, Authors: Theo Maulbetsch, Philipp Frech, Marcus Scheele, Karl W. Törnroos, Doris Kunz
Posted
Mar 07, 2023
10.26434/chemrxiv-2023-pm414
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Shayna Hilburg, Tianyi Jin, Alfredo Alexander-Katz
Posted
Mar 07, 2023
10.26434/chemrxiv-2023-qdcth
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Santiago Tijaro Bulla, Eiman A. Osman, Chris D. St Laurent, Matthew S. Macauley, Julianne M. Gibbs
Posted
Mar 07, 2023
10.26434/chemrxiv-2023-qhhkz
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Wenhua Leng, Shufeng Zhang, Boyuan Gao, Shuchi Zhang
Posted
Mar 07, 2023
10.26434/chemrxiv-2023-5p00c
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Inhak Song, Janos Szanyi, Yong Wang, Konstantin Khivantsev
Posted
Mar 07, 2023
10.26434/chemrxiv-2023-9ldvr
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Nathan East, Robert Naumann, Christoph Förster, Charusheela Ramanan, Gregor Diezemann, Katja Heinze
Posted
Mar 07, 2023
10.26434/chemrxiv-2023-bhl82
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Posted
Mar 07, 2023
10.26434/chemrxiv-2023-q3sd8
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: Elina Nazmutdinova, Carolin Rosenbach, Christina Schmidt, Sangchai Sarawutanukul, Kerstin Neuhaus, André Gröschel, Nella M. Vargas-Barbosa
Posted
Mar 07, 2023
10.26434/chemrxiv-2023-p784w
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Kübra Kaygisiz, Arghya Dutta, Lena Rauch-Wirth, Christopher V. Synatschke, Jan Münch, Tristan Bereau, Tanja Weil
Posted
Mar 07, 2023
10.26434/chemrxiv-2023-1kqm3
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Gokce Kantarci, Sezin Mamasoglu, A. Basak Kayitmazer
Posted
Mar 07, 2023
10.26434/chemrxiv-2023-5bq6r-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Ernest Awoonor-Williams, Callum Dickson, Pascal Furet, Andrei Golosov, Viktor Hornak
Posted
Mar 07, 2023
10.26434/chemrxiv-2023-px0fb
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: 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
Posted
Mar 07, 2023
10.26434/chemrxiv-2023-x22xj
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Shota Ushiba, Tomomi Nakano, Ayumi Shinagawa, Naruto Miyakawa, Tadashi Kato, Katsuyuki Yofu, Takao Ono, Yasushi Kanai, Shinsuke Tani, Masahiko Kimura, Kazuhiko Matsumoto
Posted
Mar 07, 2023
10.26434/chemrxiv-2023-6mrfn
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Reiya Yabuki, Koki Nishimura, Tomoyuki Hamachi, Naoto Matsumoto, Nobuhiro Yanai
Posted
Mar 07, 2023
10.26434/chemrxiv-2023-rqpzt
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Evolutionary-docking targeting bacterial FtsZ

, Authors: julio coll
Posted
Mar 07, 2023
10.26434/chemrxiv-2023-ld9d3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Tatiana Mulashkina, Anna Kulakova, Alexander Nemukhin, Maria Khrenova
Posted
Mar 07, 2023
10.26434/chemrxiv-2023-2t34g
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: Graham Leverick, Elizabeth M. Bernhardt, Aisyah Ilyani Ismail, Jun Hui Law, A. Arifutzzaman, Mohamed Kheireddine Aroua, Betar M. Gallant
Posted
Mar 07, 2023
10.26434/chemrxiv-2023-04x6p
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Sylwia Rodziewicz-Motowidło, Paweł Krupa, Natalia Karska, Igor Zhukov, Andrea Lipińska
Posted
Mar 07, 2023
10.26434/chemrxiv-2023-91b0s
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Benchmarking in silico Tools for Cysteine pKa Prediction

, Authors: Ernest Awoonor-Williams, Andrei Golosov, Viktor Hornak
Posted
Mar 07, 2023
10.26434/chemrxiv-2023-1fd50
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Pradeep Deota, Deepak Singh, Gaurang Bhatt
Posted
Mar 07, 2023
10.26434/chemrxiv-2023-hq4xp
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Maxwell Martin, Trong-Nhan Pham, Kaytlin Ward, Anthony Rice, Phoebe Hertler, Glenn Yap, Philip Gilmartin, Joel Rosenthal
Posted
Mar 07, 2023
10.26434/chemrxiv-2023-927xz
 
Category: Chemical Education
,
Working Paper
, Title:

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

, Authors: Devan Solanki
Posted
Mar 07, 2023
10.26434/chemrxiv-2023-ff8wt
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Sterling G. Baird, Jeet N. Parikh, Taylor D. Sparks
Posted
Mar 07, 2023
10.26434/chemrxiv-2023-9s6r7
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Conjugation And Evaluation of Novel Polymeric Naproxen-PEG Esters

, Authors: Syon Schlecht, Haley Fleming, Christina Curtis
Posted
Mar 07, 2023
10.26434/chemrxiv-2023-wlqgg
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Purnesh Chattopadhyay, Maria Camila Ariza Tarazona, Erika Iveth Cedillo-Gonzlez, Cristina Siligardi, Juliane Simmchen
Posted
Mar 07, 2023
10.26434/chemrxiv-2023-3zsvr
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: 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
Posted
Mar 08, 2023
10.26434/chemrxiv-2023-m7wql
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: Jiwoong Bae, Zhuoying Zhu, Jiajun Yan, Dong-Min Kim, Youngmin Ko, Anubhav Jain, Brett Helms
Posted
Mar 08, 2023
10.26434/chemrxiv-2023-c8k2g
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Brenda Andrade, Ashley Chen, Michael K. Gilson
Posted
Mar 08, 2023
10.26434/chemrxiv-2023-z5tcm
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Vinayak Bhat, Baskar Ganapathysubramanian, Chad Risko
Posted
Mar 08, 2023
10.26434/chemrxiv-2023-rvzmv
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Sterling G. Baird, Ramsey Issa, Taylor D. Sparks
Posted
Mar 08, 2023
10.26434/chemrxiv-2023-fjjk7-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Vladimir Motornov, Radek Pohl, Blanka Klepetářová, Petr Beier
Posted
Mar 08, 2023
10.26434/chemrxiv-2023-81glw
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Yuzhao Zhang, Meijun Xiong, Zixin Chen, Gustavo Seabra, Jun Liu, Chenglong Li, Lina Cui
Posted
Mar 08, 2023
10.26434/chemrxiv-2023-k633r
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Dariusz Szczepanik, Miquel Solà
Posted
Mar 08, 2023
10.26434/chemrxiv-2023-dkvdg-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Posted
Mar 08, 2023
10.26434/chemrxiv-2022-vf0jc-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

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

, Authors: Marcel Pierre Simon, Marlene Schatz, Leonard Böhm, István Papp, Hans-Peter Grossart, Thorbjørn Joest Andersen, Miklós Bálint, Rolf-Alexander Düring
Posted
Mar 08, 2023
10.26434/chemrxiv-2023-ssf53-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Hengwei Bian, Yalong Cong, John Z.H. Zhang
Posted
Mar 08, 2023
10.26434/chemrxiv-2023-q6wxq
 
Category: Analytical Chemistry
,
Review
, Title:

NMR AS A TOOL FOR COMPOUND IDENTIFICATION IN MIXTURES

, Authors: Ricardo Moreira Borges, Gabriela de Assis Ferreira, Mariana Martins Campos, Andrew Magno Teixeira, Fernanda das Neves Costa, Fernanda Oliveira das Chagas, Maxwell Colonna
Posted
Mar 08, 2023
10.26434/chemrxiv-2023-sxb07
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Zachary W. Riedel, Bonian Pan, Toby J. Woods, Daniel P. Shoemaker
Posted
Mar 08, 2023
10.26434/chemrxiv-2023-kpx3b
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Autonomous Assignment of Melanin Spectra amidst Dynamical Heterogeneity

, Authors: Arpan Choudhury, Raghunathan Ramakrishnan, Debashree Ghosh
Posted
Mar 08, 2023
10.26434/chemrxiv-2023-tpw0p
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Yu Feng, Xuming Zhuang, Yincai Xu, Jianan Xue, Qingyang Wang, Yu Liu, Yue Wang
Posted
Mar 08, 2023
10.26434/chemrxiv-2023-qfsdc
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: Chenjia Mi, Matthew Atteberry, Varun Mapara, Lamia Hidayatova, Gavin Gee, Wai Tak Yip, Madalina Furis, Binbin Weng, Yitong Dong
Posted
Mar 08, 2023
10.26434/chemrxiv-2023-wvbd3
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Amparo Ruiz Carretero, Nelson Ricardo Avila Rovelo, Gabriel Martinez
Posted
Mar 08, 2023
10.26434/chemrxiv-2023-dl5c6
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Cara-Lena Nies, Michael Nolan
Posted
Mar 08, 2023
10.26434/chemrxiv-2023-bjmd1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Deep Reaction Network Exploration of Glucose Pyrolysis

, Authors: Qiyuan Zhao, Brett Savoie
Posted
Mar 08, 2023
10.26434/chemrxiv-2023-0sqd4
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Aymen Labidi, Anissa Yacin-Ali
Posted
Mar 09, 2023
10.26434/chemrxiv-2023-w09rg-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Eveline Tiekink, Pascal Vermeeren, Trevor A. Hamlin
Posted
Mar 09, 2023
10.26434/chemrxiv-2023-k5hzm
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Zhaoyang Chu, Fang-Zi Liu, Zhiyuan He, KaKing Yan
Posted
Mar 09, 2023
10.26434/chemrxiv-2023-4wmgw
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Péter Pál Fehér, Ádám Madarász, András Stirling
Posted
Mar 09, 2023
10.26434/chemrxiv-2023-mkwmh
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: Adrian Fernandez-Lodeiro, Javier Fernández-Lodeiro, Noelia Losada-Garcia, Silvia Nuti, José Luis Capelo-Martinez, Jose M Palomo, Carlos Lodeiro
Posted
Mar 09, 2023
10.26434/chemrxiv-2023-lql3r
 
Category: Catalysis
,
Working Paper
, Title:

Hydrodynamics Determine Tafel Slopes in Electrochemical CO2 Reduction on Copper

, Authors: Nicholas Watkins, Zachary Schiffer, Yungchieh Lai, Charles Musgrave III, Harry Atwater, William Goddard III, Theodor Agapie, Jonas Peters, John Gregoire
Posted
Mar 09, 2023
10.26434/chemrxiv-2023-npdmn
 
Category: Catalysis
,
Working Paper
, Title:

Direct mechanocatalysis using Resonant Acoustic Mixing (RAM)

, Authors: Cameron Lennox, Tristan Borchers, Lori Gonnet, Christopher Barrett, Stefan Koenig, Karthik Nagapudi, Tomislav Friscic
Posted
Mar 09, 2023
10.26434/chemrxiv-2023-4k6jf
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: Shahana Chatterjee, Thomas Abadie, Meihui Wang, Omar K. Matar, Rodney S. Ruoff
Posted
Mar 09, 2023
10.26434/chemrxiv-2022-2q7gn-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and Optical Characterization of Phosphorus-containing Aryl Carbazole Derivatives

, Authors: Minori Shimizu, Shuichi Sato
Posted
Mar 09, 2023
10.26434/chemrxiv-2023-1wl2z
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Daiki Higuchi, Satoshi Matsubara, Hiroki Kadowaki, Daisuke Tanaka, Kei Murakami
Posted
Mar 09, 2023
10.26434/chemrxiv-2023-l54bz
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: Jie Yang, Ruimin Ding, Chang Liu, Lifang Chen, Qi Wang, Shanshan Liu, Qinchao Xu, Xi Yin
Posted
Mar 09, 2023
10.26434/chemrxiv-2023-4gskt
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Vahid Nozari, Ayda Azar, Roman Sajzew, Alexander Knebel, Martin Oschatz, Lothar Wondraczek
Posted
Mar 09, 2023
10.26434/chemrxiv-2023-0h987
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Yan Fu, Hao Liu, Ben Zhong Tang, Zujin Zhao
Posted
Mar 09, 2023
10.26434/chemrxiv-2023-70vpw
 
Category: Nanoscience
,
Working Paper
, Title:

Nanometric chemical decomposition of infertile Himalayan soils from Uttarakhand

, Authors: KV Chinmaya, KP Sarbeena, Vinitha Johny, Sumantra Pal, Awnish Kumar, Gowravaram Mohan Rao, Siddharth Ghosh, Moumita Ghosh
Posted
Mar 09, 2023
10.26434/chemrxiv-2023-jdtd9-v2
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: Sagar Patil, Aaron Krieg, Leif Odegard, Upendra Yadav, Julia King, Marianna Maiaru, Gregory Odegard
Posted
Mar 09, 2023
10.26434/chemrxiv-2022-t49dz-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Hongxin Zeng, Yanjing Li, Yang Zhang, Shi-Yang Xu, Yingwei Wang, Dawen Niu
Posted
Mar 09, 2023
10.26434/chemrxiv-2023-z0mqc-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Cytochrome P450-Mediated Cyclization in Eunicellane-Derived Diterpenoid Biosynthesis

, Authors: Zengyuan Wang, Qian Yang, Jingyi He, Haixin Li, Xingming Pan, Zining Li, Hui-Min Xu, Jeffrey D. Rudolf, Dean J. Tantillo, Liao-Bin Dong
Posted
Mar 09, 2023
10.26434/chemrxiv-2023-wc46q
 
Category: Materials Science
,
Working Paper
, Title:

The need for operando modelling of 27Al NMR in zeolites

, Authors: Chen Lei, Andreas Erlebach, Federico Brivio, Lukas Grajciar, Zdeněk Tošner, Christopher Heard, Petr Nachtigall
Posted
Mar 09, 2023
10.26434/chemrxiv-2023-ggxfl
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Kas J. Houthuijs, Giel Berden, Udo F. H. Engelke, Vasuk Gautam, David S. Wishart, Ron A. Wevers, Jonathan Martens, Jos Oomens
Posted
Mar 09, 2023
10.26434/chemrxiv-2023-5grq5
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Robert Ward, Yun Hu, Noah Tu, Jennifer Schomaker
Posted
Mar 09, 2023
10.26434/chemrxiv-2023-330lz
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Hao Zuo, Chen Zhang, Dawen Niu
Posted
Mar 09, 2023
10.26434/chemrxiv-2023-3h8tf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Posted
Mar 10, 2023
10.26434/chemrxiv-2023-9678k
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Chunhui Yan, Calum Fyfe, Craig Jamieson, Marc Reid
Posted
Mar 10, 2023
10.26434/chemrxiv-2023-tp5n9
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Zihan Zhao, Shuren Zhang, Jie Li, Rong Yang, Zijian Guo
Posted
Mar 10, 2023
10.26434/chemrxiv-2023-xvl1b
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Lucrezia Angelini, Charlotte Coomber, Gareth Howell, George Karageorgis, Brian Taylor
Posted
Mar 10, 2023
10.26434/chemrxiv-2023-qm6qr
 
Category: Materials Chemistry
,
Review
, Title:

Prospects of Nanoparticle-based Radioenhancement for Radiotherapy

, Authors: Lukas R. H. Gerken, Maren Gerdes, Martin Pruschy, Inge K. Herrmann
Posted
Mar 10, 2023
10.26434/chemrxiv-2023-3b5nh
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Transition Metal Isocorroles as Singlet Oxygen Sensitizers

, Authors: Simon Larsen, Joseph Adewuyi, Gael Ung, Abhik Ghosh
Posted
Mar 10, 2023
10.26434/chemrxiv-2023-5cb8g
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Standardizing chemical compounds with language models

, Authors: Miruna T. Cretu, Alessandra Toniato, Amol Thakkar, Amin Debabeche, Teodoro Laino, Alain C. Vaucher
Posted
Mar 10, 2023
10.26434/chemrxiv-2022-14ztf-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Harnessing triaryloxonium ions for aryne generation

, Authors: Owen Smith, Madeleine Hindson, A Sreenithya, Viorel Tataru, Robert Paton, Jonathan Burton, Martin Smith
Posted
Mar 10, 2023
10.26434/chemrxiv-2023-5wwqd
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

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

, Authors: Seira Takahashi, Fumiko Taguchi, Katsutoshi Hori
Posted
Mar 10, 2023
10.26434/chemrxiv-2021-t6n20-v2
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: MOHAMMAD MASRUR HOSSAIN, Conrad Austin, Igor V. Novosselov
Posted
Mar 10, 2023
10.26434/chemrxiv-2023-zxbfn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Taylor Parsons, Ty Balduf, Marco Caricato
Posted
Mar 10, 2023
10.26434/chemrxiv-2023-p7cxt
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Susanne Margot Rupf, Sudip Pan, Amina Leoni Moshtaha, Gernot Frenking, Moritz Malischewski
Posted
Mar 10, 2023
10.26434/chemrxiv-2023-0tp5j
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Hasan M. Sayeed, Sterling G. Baird, Taylor D. Sparks
Posted
Mar 10, 2023
10.26434/chemrxiv-2023-3q8wj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Marc Alias-Rodriguez, Swarnendu Bhattacharyya, Miquel Huix-Rotllant
Posted
Mar 10, 2023
10.26434/chemrxiv-2022-q8hhp-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

The first HyDRA challenge for computational vibrational spectroscopy

, Authors: 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
Posted
Mar 10, 2023
10.26434/chemrxiv-2023-wd261-v2
 
Category: Catalysis
,
Working Paper
, Title:

Electrostatic Assistance of 4-Mercaptophenylacetic acid catalyzed Native Chemical Ligation

, Authors: Nathalie Ollivier, Eliott Roy, Rémi Desmet, Vangelis Agouridas, Vincent Diemer, Oleg Melnyk
Posted
Mar 10, 2023
10.26434/chemrxiv-2023-1k49m
 
Category: Organic Chemistry
,
Working Paper
, Title:

Nonaromatic benzocorroles

, Authors: Łukasz Kielesiński, Francesco Summa, Jeanet Conradie, Hilah Honig, Ariel Friedman, Gugliemo Monaco, Lior Elbaz, Abhik Ghosh, Daniel Gryko
Posted
Mar 10, 2023
10.26434/chemrxiv-2023-qsh4c
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Gang Xue, Jianing Xie, Matthias Hinterndorfer, Marko Cigler, Hana Imrichova, Soheila Adariani, Lara Dötsch, Georg Winter, Herbert Waldmann
Posted
Mar 10, 2023
10.26434/chemrxiv-2023-zmh4f
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Nuclear structures from average quark positions

, Authors: Ray Walsh
Posted
Mar 13, 2023
10.26434/chemrxiv-2023-3fwrk
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Lars Grunenberg, Gökcen Savasci, Sebastian Emmerling, Fabian Heck, Afonso Cima Bergesch, Christian Ochsenfeld, Bettina Lotsch
Posted
Mar 13, 2023
10.26434/chemrxiv-2023-qlp1h
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: Haoxiang Li, Hao Tian, Yewei Chen, Sian Xiao, Yangyang Gao, Xiuying Zhao, Liqun Zhang
Posted
Mar 13, 2023
10.26434/chemrxiv-2023-1zx8l
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Kimia Kiaei, Andrzej Gładysiak, Kieran Brunson, Kye Hunter, Ava Thomas, Delaney Radke, Tim Zuehlsdorff, Kyriakos Stylianou
Posted
Mar 13, 2023
10.26434/chemrxiv-2023-331cp
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Chendi Ding, Zhaoqing Shi, Meitong Ou, Yingbang Li, Li Huang, Wenyan Wang, Qili Huang, Meihang Li, Chunbo Chen, Xiaowei Zeng, Hongzhong Chen, Lin Mei
Posted
Mar 13, 2023
10.26434/chemrxiv-2023-wgntf
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: M. Mozammel Hoque, David Black, Laura Castellanos-Garcia, Yohei Ishida, Richard Vachet, Flavio Maran, Robert Whetten
Posted
Mar 13, 2023
10.26434/chemrxiv-2023-sbhsk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Yoona Yang, Michael S. Eldred, Judit Zádor, Habib N. Najm
Posted
Mar 13, 2023
10.26434/chemrxiv-2023-pk2lt
 
Category: Materials Science
,
Working Paper
, Title:

Characterizing Surface Ice-philicity Using Molecular Simulations and Enhanced Sampling

, Authors: Sean Marks, Zachariah Vicars, Aniket Thosar, Amish Patel
Posted
Mar 13, 2023
10.26434/chemrxiv-2023-hwjg0
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Kristine Salomon, Ara Abramyan, Per Plenge, Lingle Wang, Benny Bang-Andersen, Claus Loland, Lei Shi
Posted
Mar 13, 2023
10.26434/chemrxiv-2023-wcjnt
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Ankita Gurav, Ian Webb
Posted
Mar 13, 2023
10.26434/chemrxiv-2023-7ckb1
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Nan Chieh Chiu, Dalton Compton, Andrzej Gladysiak, Scott Simrod, Konstantin Khivantsev, Tom Woo, Nicholas Stadie, Kyriakos Stylianou
Posted
Mar 13, 2023
10.26434/chemrxiv-2023-jw4p3
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Marius Reinhold, Justin Steinebach, Johannes Walker
Posted
Mar 13, 2023
10.26434/chemrxiv-2023-wld91
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Musa Najimu, Lateef Kareem, Sagir Adamu, Kandis Gilliard-AbdulAziz
Posted
Mar 13, 2023
10.26434/chemrxiv-2023-w5tgk
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: Zheng Yu, Nicholas Jackson
Posted
Mar 13, 2023
10.26434/chemrxiv-2023-b2hnk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Xiaojing Huang, Hari Kamadurai, Piro Siuti, Ezaz Ahmed, Jack Bennett, William Donald
Posted
Mar 13, 2023
10.26434/chemrxiv-2023-f6cqh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Jing-Xuan Zhang, Fu Kit Sheong, Yun-Shu Cui, Jun Li, Zhenyang Lin
Posted
Mar 13, 2023
10.26434/chemrxiv-2023-nwgg8
 
Category: Physical Chemistry
,
Working Paper
, Title:

Role of Raman Modes in Polariton Relaxation Process

, Authors: Oliver Hirschmann, Harsh H. Bhakta, Wei Xiong
Posted
Mar 13, 2023
10.26434/chemrxiv-2023-c72r4
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: Chloé PABLOS, Jacob OLCHOWKA, Emmanuel PETIT, Gaël Minart, Mathieu Duttine, François Weill, christian masquelier, Dany Carlier, Laurence CROGUENNEC
Posted
Mar 13, 2023
10.26434/chemrxiv-2023-x2srg
 
Category: Materials Chemistry
,
Working Paper
, Title:

Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory

, Authors: Abhishek Mitra, Matthew Hermes, Laura Gagliardi
Posted
Mar 13, 2023
10.26434/chemrxiv-2023-w5m0w-v2
 
Category: Materials Science
,
Review
, Title:

q-Gaussians and the shapes of Raman spectral lines

, Authors: Amelia Carolina Sparavigna
Posted
Mar 13, 2023
10.26434/chemrxiv-2023-3k422-v4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Posted
Mar 13, 2023
10.26434/chemrxiv-2023-ltv7l
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Design and Diversity Analysis of Chemical Libraries in Drug Discovery

, Authors: Dionisio A. Olmedo, Armando A. Durant-Archibold, José Luis López-Pérez, Jose L. Medina-Franco
Posted
Mar 13, 2023
10.26434/chemrxiv-2023-pc1ll
 
Category: Catalysis
,
Working Paper
, Title:

Energy Flows in Static and Programmable Catalysts

, Authors: Omar Abdelrahman, Paul Dauenhauer
Posted
Mar 14, 2023
10.26434/chemrxiv-2023-2svfb-v2
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Samuel Birrer, Patrick Quinnan, Lauren Zarzar
Posted
Mar 14, 2023
10.26434/chemrxiv-2023-c681g
 
Category: Physical Chemistry
,
Working Paper
, Title:

Anisotropic multiexciton quintet and triplet dynamics in singlet fission via PEANUT

, Authors: Thomas MacDonald, Murad Tayebjee, Miles Collins, Elango Kumarasamy, Samuel Sanders, Matthew Sfeir, Luis Campos, Dane McCamey
Posted
Mar 14, 2023
10.26434/chemrxiv-2023-n60mv
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Adsorption of PFAS onto secondary microplastics: A mechanistic study

, Authors: Omobayo Salawu, Adeyemi S. Adeleye
Posted
Mar 14, 2023
10.26434/chemrxiv-2023-ncmvj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Suman Chakravarti
Posted
Mar 14, 2023
10.26434/chemrxiv-2023-t5ppp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Yuzhe Zhang, Xi Xu, Nan Yang, Zehua Chen, Yang Yang
Posted
Mar 14, 2023
10.26434/chemrxiv-2023-l2cb6
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Ahmed M. El-Zohry, Basamat Shaheen, Thomas G. Allen, Michele De Bastiani, Mohamed N Hedhili, Stefaan De Wolf, Boon Ooi, Omar Mohammed
Posted
Mar 14, 2023
10.26434/chemrxiv-2023-w5h0b
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Keita Yamamoto, Haruyasu Asahara, Kazuo Harada, Yuki Itabashi, Kei Ohkubo, Tsuyoshi Inoue
Posted
Mar 14, 2023
10.26434/chemrxiv-2023-b6jxk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Reactivity of Aryl Pinacol Boronates Towards Disulfide Bonds

, Authors: Haoyu Chen, Pavel Kielkowski
Posted
Mar 14, 2023
10.26434/chemrxiv-2023-d44rr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Dmitry Zankov, Timur Madzhidov, Pavel Polishchuk, Pavel Sidorov, Alexandre Varnek
Posted
Mar 14, 2023
10.26434/chemrxiv-2023-vdtq5
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Understanding the patterns that neural networks learn from chemical spectra

, Authors: Laura Hannemose Rieger, Max Wilson, Tejs Vegge, Eibar Flores
Posted
Mar 14, 2023
10.26434/chemrxiv-2023-8pfk5
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Luis Escalera-Moreno
Posted
Mar 14, 2023
10.26434/chemrxiv-2023-fw96z-v2
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

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

, Authors: Maria Bzówka, Weronika Bagrowska, Artur Góra
Posted
Mar 14, 2023
10.26434/chemrxiv-2023-4zp5t-v3
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: 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
Posted
Mar 14, 2023
10.26434/chemrxiv-2022-w1dh9-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Computational and Experimental Examination of the CID of Phosphorylated Serine

, Authors: George Barnes, Kristopher Kolonko, Kenneth Lucas, Klaudia Poplawski
Posted
Mar 14, 2023
10.26434/chemrxiv-2023-mvkh8-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Subhas Samanta, Supriya Bhunia, Santosh Kumar Jana, Soumik Sarkar, Arpan Das, Sukhendu Mandal, Kishor Sarkar
Posted
Mar 14, 2023
10.26434/chemrxiv-2023-f7djm
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Jaehwan Kim, Minh Le, Makayla Spicer, Casandra Moisanu, Suzi Pugh, Phillip Milner
Posted
Mar 14, 2023
10.26434/chemrxiv-2023-6dzf5
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

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

, Authors: Stanislav Jelavic, Bruno Lanson, Nathaniel Findling, Martine Lanson
Posted
Mar 14, 2023
10.26434/chemrxiv-2023-6m43n
 
Category: Physical Chemistry
,
Review
, Title:

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

, Authors: Daniel Neumark
Posted
Mar 14, 2023
10.26434/chemrxiv-2023-j0zkx
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: A. Larasati Soenarjo, Zhihao Lan, Igor Sazanovich, Yee San Chan, Magnus Ringholm, Ajay Jha, David Klug
Posted
Mar 14, 2023
10.26434/chemrxiv-2023-sn9m3
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Isaiah Betinol, Junshan Lai, Saumya Thakur, Jolene Reid
Posted
Mar 14, 2023
10.26434/chemrxiv-2022-fh0t2-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Kishore Kumar Jagadeesan, Harry Harry Elliss, Barbara Kasprzyk-Hordern
Posted
Mar 14, 2023
10.26434/chemrxiv-2023-2t471
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Ruslan E. Asfin, Gleb S. Denisov
Posted
Mar 14, 2023
10.26434/chemrxiv-2023-v2gzl
 
Category: Materials Science
,
Working Paper
, Title:

Systematic study of the nanostructures of exfoliated polymer nanocomposites

, Authors: Suellen Pereira Espíndola, Jure Zlopasa, Stephen J. Picken
Posted
Mar 14, 2023
10.26434/chemrxiv-2023-2mtm5
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Rawiwan Wattanayon, Kathryn Proctor, Kishore Kumar Jagadeesan, Ruth Barden, Barbara Kasprzyk-Hordern
Posted
Mar 14, 2023
10.26434/chemrxiv-2023-w9jb5
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Luca Dell'Amico, Sara Cuadros, Giulio Goti, Giorgia Barison, Alfredo Raulli, Paolo Costa, Giorgio Pelosi, Tommaso Bortolato
Posted
Mar 14, 2023
10.26434/chemrxiv-2023-vdvlw
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Florian Matz, Jonas Nijssen, Thomas Jagau
Posted
Mar 14, 2023
10.26434/chemrxiv-2023-xbsr8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational design of covalently bound dimers for singlet fission

, Authors: Davide Accomasso, Nadia Ben Amor, Maurizio Persico, Giovanni Granucci
Posted
Mar 14, 2023
10.26434/chemrxiv-2023-l5l62
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Study of shrunken (as wrinkles) mango peel

, Authors: Vikas Kumar Sinha
Posted
Mar 14, 2023
10.26434/chemrxiv-2023-lkrl9
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: 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
Posted
Mar 14, 2023
10.26434/chemrxiv-2023-3pg7p
 
Category: Catalysis
,
Working Paper
, Title:

Guidelines for reliable urea detection in electrocatalysis

, Authors: Tiange Yuan, Oleksandr Voznyy
Posted
Mar 15, 2023
10.26434/chemrxiv-2023-lvdcn
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: Pirmin Stüble, Marcus Müller, Thomas Bergfeldt, Joachim R. Binder, Andreas Hofmann
Posted
Mar 15, 2023
10.26434/chemrxiv-2023-rskwt
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Alchemical Analysis of FDA Approved Drugs

, Authors: Markus Orsi, Daniel Probst, Philippe Schwaller, Jean-Louis Reymond
Posted
Mar 15, 2023
10.26434/chemrxiv-2023-9jms2
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Rana Kiani, Matthias Steimecke, Marah Alqaisi, Michael Bron, Daniel Sebastiani, Pouya Partovi-Azar
Posted
Mar 15, 2023
10.26434/chemrxiv-2023-6fxzk
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: Shahana Chatterjee, Thomas Abadie, Meihui Wang, Omar Matar, Rodney Ruoff
Posted
Mar 15, 2023
10.26434/chemrxiv-2023-1bzgp-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Lanjing Huo, Christopher Savory
Posted
Mar 15, 2023
10.26434/chemrxiv-2023-8jn8b-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

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

, Authors: Ingrid de Almeida Ribeiro, Konrad Meister, Valeria Molinero
Posted
Mar 15, 2023
10.26434/chemrxiv-2022-ddzv8-v3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

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

, Authors: jiaze ma, Michael Rebarchik, Saurabh Bhandari, Manos Mavrikakis, George Huber, Victor Zavala
Posted
Mar 15, 2023
10.26434/chemrxiv-2023-fx947-v2
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Jiang Wang, Lauren Ehehalt, Zhidao Huang, Omar Beleh, Ilia Guzei, Daniel Weix
Posted
Mar 15, 2023
10.26434/chemrxiv-2022-ms1hb-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Alessio Bartocci, Elise Dumont
Posted
Mar 15, 2023
10.26434/chemrxiv-2023-l2vkp
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Eduardo Picciolini, Genny Pastore, Tiziana Del Giacco, Gianluca Ciancaleoni, Matteo Tiecco, Raimondo Germani
Posted
Mar 15, 2023
10.26434/chemrxiv-2023-dggt1
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Travis Allen, Jake Graser, Ramsey Issa, Taylor Sparks
Posted
Mar 15, 2023
10.26434/chemrxiv-2023-444s3
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Alexander G. Squires, David O. Scanlon
Posted
Mar 15, 2023
10.26434/chemrxiv-2023-twxlq
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Claire Brodie, Aniekan Owen, Julian Kolb, Michael Buehl, Amit Kumar
Posted
Mar 15, 2023
10.26434/chemrxiv-2023-nk1c0
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Qingheng Lai, Alexander H. Mason, Amol Agarwal, Wilson C. Edenfield, Xinrui Zhang, Takeshi Kobayashi, Yosi Kratish, Tobin J. Marks
Posted
Mar 15, 2023
10.26434/chemrxiv-2023-24gfx
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Amiel Paz, William Glover
Posted
Mar 15, 2023
10.26434/chemrxiv-2023-rbv43
 
Category: Physical Chemistry
,
Working Paper
, Title:

Facile Energy Gap Tuning in Nanographene-MOFs

, Authors: 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
Posted
Mar 15, 2023
10.26434/chemrxiv-2023-1nv5r
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Ahmad Bachir, Fabiana Ciocchetti, Daniel F. Couto, Simone Di Noja, Cristian Pezzato, Giulio Ragazzon
Posted
Mar 15, 2023
10.26434/chemrxiv-2023-xfnf9
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Raul Diaz-Torres, Guillaume Chastanet, Eric Collet, Elzbieta Trzop, Phimphaka Harding, David J. Harding
Posted
Mar 15, 2023
10.26434/chemrxiv-2023-9kxgr
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Bastian Jakob, Nico Schneider, Luca Gengenbach, Georg Manolikakes
Posted
Mar 16, 2023
10.26434/chemrxiv-2023-cfv7c
 
Category: Materials Chemistry
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Working Paper
, Title:

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

, Authors: Ahmad Norouzi, Thomas Rodeman, Brett Paull, Vipul Gupta
Posted
Mar 16, 2023
10.26434/chemrxiv-2023-5mgm5
 
Category: Organometallic Chemistry
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Working Paper
, Title:

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

, Authors: Moritz Bernhardt, Maciej Damian Korzyński, Zachariah James Berkson, Fabrice Pointillart, Boris Le Guennic, Olivier Cador, Christophe Copéret
Posted
Mar 16, 2023
10.26434/chemrxiv-2023-7bzfq-v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

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

, Authors: Maxim Novikov, Roman Novikov, Yury Tomilov
Posted
Mar 16, 2023
10.26434/chemrxiv-2023-gtvm1-v2
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Aline Bornet, Rebecca Pittkowski, Tobias Nielsen, Etienne Berner, Johanna Schroeder, Jonathan Quinson, Kirsten Jensen, Matthias Arenz
Posted
Mar 16, 2023
10.26434/chemrxiv-2023-6604r-v2
 
Category: Nanoscience
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Working Paper
, Title:

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

, Authors: Christina Trang, Thomas Saal, Michael Inkpen
Posted
Mar 16, 2023
10.26434/chemrxiv-2022-lrqzq-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Chang Yan, Jackson Wagner, Chenglai Wang, Jianyu Ren, Carlynda Lee, Yuhao Wan, Shizhen Wang, Wei Xiong
Posted
Mar 16, 2023
10.26434/chemrxiv-2023-jfjvp-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Nayon Park, Ryan Beck, Kevin Hoang, Dylan Ladd, Jared Abramson, Ricardo Rivera, Hao Nguyen, Madison Monahan, Gerald Seidler, Michael Toney, Xiaosong Li, Brandi Cossairt
Posted
Mar 16, 2023
10.26434/chemrxiv-2022-73k4f-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Stochastic formation of quantum defects in carbon nanotubes

, Authors: Chen Ma, Christoph A. Schrage, Juliana Gretz, Linda Sistemich, Lena Schnitzler, Han Li, Benjamin S. Flavel, Sebastian Kruss
Posted
Mar 16, 2023
10.26434/chemrxiv-2023-691rb
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The Accumulation of Antifreeze Proteins on Ice is Determined by Adsorption

, Authors: Aniket U Thosar, Yitzhar Shalom, Ido Braslavsky, Ran Drori, Amish J Patel
Posted
Mar 16, 2023
10.26434/chemrxiv-2023-vqkrl
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Excimer Energies

, Authors: Ruoqi Zhao, Christian Hettich, Jun Zhang, Meiyi Liu, Jiali Gao
Posted
Mar 16, 2023
10.26434/chemrxiv-2023-08gpl
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Rachel Gorelik, Arunima Singh
Posted
Mar 16, 2023
10.26434/chemrxiv-2023-w9dr8
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Lei Wang, Clodette Punzalan, Bekim Bajrami, Louis Riel, Bin Deng, Amy Howell, Xudong Yao
Posted
Mar 16, 2023
10.26434/chemrxiv-2023-8w3vf
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Sudeshna Manna, Michiko Kimoto, Johnny Truong, Praneeth Bommisetti, Ava Peitz, Ichiro Hirao, Ming C. Hammond
Posted
Mar 16, 2023
10.26434/chemrxiv-2023-xlth4
 
Category: Energy
,
Working Paper
, Title:

History-Agnostic Battery Degradation Inference

, Authors: Mehrad Ansari, Steven B. Torrisi, Amalie Trewartha, Shijing Sun
Posted
Mar 16, 2023
10.26434/chemrxiv-2023-sm0lj
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Riku Nakagawa, Leonardo Evaristo de Sousa, Norimitsu Tohnai, Satoshi Minakata, Piotr de Silva, Youhei Takeda
Posted
Mar 16, 2023
10.26434/chemrxiv-2023-l391z
 
Category: Materials Chemistry
,
Working Paper
, Title:

Stability and Metastability of Li3YCl6 and Li3HoCl6

, Authors: 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
Posted
Mar 16, 2023
10.26434/chemrxiv-2023-z04vt
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Christian Ehinger, Xiaoyu Zhou, Max Candrian, Scott R. Docherty, Stephan Pollitt, Christophe Copéret
Posted
Mar 16, 2023
10.26434/chemrxiv-2023-8jwmj
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Lorenzo Malavasi, Rossella Chiara, Gianluca Accorsi, Andrea Listorti, Clarissa Coccia, Costanza Tedesco, Mauro Coduri, Marta Morana
Posted
Mar 16, 2023
10.26434/chemrxiv-2023-2f24p
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Learning chemical intuition from humans in the loop

, Authors: Oh-Hyeon Choung, Riccardo Vianello, Marwin Segler, Nikolaus Stiefl, José Jiménez-Luna
Posted
Mar 16, 2023
10.26434/chemrxiv-2023-knwnv-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Zheng Cheng, Jiapeng Liu, Tong Jiang, Mohan Chen, Fuzhi Dai, Zhifeng Gao, Guolin Ke, Zifeng Zhao, Qi Ou
Posted
Mar 16, 2023
10.26434/chemrxiv-2023-q2jkb