Archive | ChemRxiv | Cambridge Open Engage

Biological and Medicinal Chemistry

Working Paper

Biocompatible lysine protecting groups for the chemoenzymatic synthesis of K48/K63 heterotypic and branched ubiquitin chains

Toshiki Mikami, Sohei Majima, Haewon Song, Jeffrey Bode

Version undefined posted 03 April 2023

Posted

Apr 03, 2023

10.26434/chemrxiv-2023-hlk3f

Chemical Engineering and Industrial Chemistry

Working Paper

BigSolDB: Solubility Dataset of Compounds in Organic Solvents and Water in a Wide Range of Temperatures

Lev Krasnov, Simon Mikhaylov, Maxim Fedorov, Sergey Sosnin

Version undefined posted 03 April 2023

Posted

Apr 03, 2023

10.26434/chemrxiv-2023-qqslt

Theoretical and Computational Chemistry

Working Paper

Computing vibrational spectra using a new collocation method with a pruned basis and more points than basis functions: avoiding quadrature

Jesse Simmons, Tucker CARRINGTON

Version undefined posted 03 April 2023

Posted

Apr 03, 2023

10.26434/chemrxiv-2023-fps4v-v3

Organic Chemistry

Working Paper

Optically distinguishable electronic spin isomers of a stable organic diradical

Daiki Shimizu, Hikaru Sotome, Hiroshi Miyasaka, Kenji Matsuda

Version undefined posted 03 April 2023

Posted

Apr 03, 2023

10.26434/chemrxiv-2023-b5pqp

Theoretical and Computational Chemistry

Working Paper

Two modes of fusogenic action for influenza virus fusion peptide

Michal Michalski, Piotr Setny

Version undefined posted 03 April 2023

Posted

Apr 03, 2023

10.26434/chemrxiv-2023-q1tmf-v2

Biological and Medicinal Chemistry

Working Paper

Discovery, synthesis and biological evaluation of a series of N-(phenylcarbamothioyl)-2-napthamides as inhibitors of Claudin-1

Corey Hopkins, Viktoriya Mashinson, Thomas Webster, Anish Vadukoot, Kirsten Tolentino, Princess Simeon, Iram Fatima, Punita Dhawan

Version undefined posted 03 April 2023

Posted

Apr 03, 2023

10.26434/chemrxiv-2023-vnqnh

Catalysis

Working Paper

Enantioselective C–P Bond Formation through C(sp3)–H Functionalization

Sandra Ardevines, Devan Horn, Juan V. Alegre-Requena, Marta González-Jiménez, M. Concepción Gimeno, Eugenia Marqués-López, Raquel P. Herrera

Version undefined posted 03 April 2023

Posted

Apr 03, 2023

10.26434/chemrxiv-2023-v3vl0

Catalysis

Working Paper

Ligand-Enabled Ni(II)-Catalyzed Hydroxylarylation of Unactivated Alkenes With Molecular Oxygen

Dao-Ming Wang, Li-Qin She, Hao Yuan, Yichen Wu, Peng Wang

Version undefined posted 03 April 2023

Posted

Apr 03, 2023

10.26434/chemrxiv-2023-0kcb5

Biological and Medicinal Chemistry

Working Paper

Optimization of binding affinities in chemical space with generative pretrained transformer and deep reinforcement learning

Xiaopeng Xu, Juexiao Zhou, Chen Zhu, Qing Zhan, Zhongxiao Li, Ruochi Zhang, Yu Wang, Xingyu Liao, Xin Gao

Version undefined posted 03 April 2023

Posted

Apr 03, 2023

10.26434/chemrxiv-2023-7v4sw

Energy

Working Paper

Direct measurements of size-independent lithium diffusion and reaction times in individual polycrystalline battery particles

Jinhong Min, Lindsay Gubow, Riley Hargrave, Jason Siegel, Yiyang Li

Version undefined posted 03 April 2023

Posted

Apr 03, 2023

10.26434/chemrxiv-2023-7vgfx

Physical Chemistry

Working Paper

Multistep desolvation as a fundamental principle governing peptide self-assembly through liquid‒liquid phase separation

Chengqian Yuan, Ruirui Xing, Jie Cui, Wei Fan, Junbai Li, Xuehai Yan

Version undefined posted 03 April 2023

Posted

Apr 03, 2023

10.26434/chemrxiv-2023-pvsw4

Materials Chemistry

Working Paper

Autonomous alignment and self-healing in multilayer soft electronics using dynamic polymers with immiscible backbones

Christopher Cooper, Samuel Root, Lukas Michalek, Shuai Wu, Jian-Cheng Lai, Muhammad Khatib, Solomon Oyakhire, Renee Zhao, Jian Qin, Zhenan Bao

Version undefined posted 03 April 2023

Posted

Apr 03, 2023

10.26434/chemrxiv-2023-plz39

Theoretical and Computational Chemistry

Working Paper

PairNet: Predicting Correlation Energies with Correlated Features

Zhihao Deng, Chang Liu, Haigang Lin, Yingsheng Zhang

Version undefined posted 03 April 2023

Posted

Apr 03, 2023

10.26434/chemrxiv-2023-n1skn

Materials Chemistry

Working Paper

Electrochemical-chemical electron transfer in electrochromic nanoscale layers

Yonatan Hamo, Alena Neudert, Tatyana Bendikov, Michal Lahav, Milko E. van der Boom

Version undefined posted 03 April 2023

Posted

Apr 03, 2023

10.26434/chemrxiv-2023-s5xfv

Energy

Working Paper

Vertex Differentiation Strategy for Tuning the Physical Properties of closo-Dodecaborate Weakly Coordinating Anions

Yessica Nelson, Ahamed Irshad, Sangmin Kim, Mary Waddington, Charlene Salamat, Milan Gembicky, Arnold Rheingold, Veronica Carta, Sarah Tolbert, Sri Narayan, Alexander Spokoyny

Version undefined posted 03 April 2023

Posted

Apr 03, 2023

10.26434/chemrxiv-2023-qngkp

Theoretical and Computational Chemistry

Working Paper

How and When Does an Enzyme React? Unraveling α-Amylase Catalytic Activity with Enhanced Sampling Techniques

Sudip Das, Umberto Raucci, Rui Neves, Maria Ramos, Michele Parrinello

Version undefined posted 03 April 2023

Posted

Apr 03, 2023

10.26434/chemrxiv-2023-h1498

Polymer Science

Working Paper

Three-Dimensional Covalent Organic Frameworks with pts Topology for Controlled Anticancer Drug Delivery

Saikat Das, Yu Zhao, Tsukasa Irie, Jin Sakai, Taishu Sekine, Haruna Mabuchi, Yuichi Negishi

Version undefined posted 03 April 2023

Posted

Apr 03, 2023

10.26434/chemrxiv-2023-tz5f8

Biological and Medicinal Chemistry

Working Paper

Bacterial Extracellular Electron Transfer Components are Spin Selective

Christina M. Niman, Nir Sukenik, Tram Dang, Justus Nwachukwu, Anne K. Jones, Ron Naaman, Kakali Santra, Tapan K. Das, Yossi Paltiel, Lech Tomasz Baczewski, Mohamed Y. El-Naggar

Version undefined posted 03 April 2023

Posted

Apr 03, 2023

10.26434/chemrxiv-2023-030cv

Biological and Medicinal Chemistry

Working Paper

Towards exploring the activity landscape of peptide datasets using MAP4 fingerprint

Edgar López-López, Oscar Robles, Fabien Plisson, José L. Medina-Franco

Version undefined posted 04 April 2023

Posted

Apr 04, 2023

10.26434/chemrxiv-2023-0j38z

Biological and Medicinal Chemistry

Working Paper

Vernonia amygdalina Extract Reverts Hematological and Biochemical Alterations in Rats Exposed to N-Nitroso-N-ethyl urea

Olufunke Olugbenga, Joy Okpuzor

Version undefined posted 04 April 2023

Posted

Apr 04, 2023

10.26434/chemrxiv-2023-lnxwm

Theoretical and Computational Chemistry

Working Paper

Many-body Potential for Simulating the Self-Assembly of Polymer-Grafted Nanoparticles in a Polymer Matrix

Yilong Zhou, Sigbjorn Bore, Andrea Tao, Francesco Paesani, Gaurav Arya

Version undefined posted 04 April 2023

Posted

Apr 04, 2023

10.26434/chemrxiv-2023-8s90g

Organic Chemistry

Working Paper

Strain-Enabled S-Arylation and S-Alkenylation of Sulfinamides

Xi Zou, Boming Shen, Gao-lin Li, Qian Liang, Yanhua Ouyang, Binghe Yang, Peiyuan Yu, BING GAO

Version undefined posted 04 April 2023

Posted

Apr 04, 2023

10.26434/chemrxiv-2023-t0d4n

Theoretical and Computational Chemistry

Working Paper

Extended Curtin-Hammett principle: Origin of pathway selection in reversible reaction networks under kinetic control

Satoshi Takahashi, Hirofumi Sato, Shuichi Hiraoka

Version undefined posted 04 April 2023

Posted

Apr 04, 2023

10.26434/chemrxiv-2023-37qp8

Materials Science

Working Paper

Early stage growth process of dinaphtho[2, 3-b:2', 3'-f]thieno[3, 2-b]thiophene (DNTT) thin film

Nobuya HIROSHIBA, Yuta Kawano, Richard Ongko, Ryosuke Matsubara, Atsushi Kubono, Hirotaka Kojima, Kazuto Koike

Version undefined posted 04 April 2023

Posted

Apr 04, 2023

10.26434/chemrxiv-2023-kld71

Catalysis

Working Paper

First Crystal Structures of alpha,delta-Peptidic Foldamers and Solution State NMR Show an Unusual 13/11 Helix: Rational Design and Application as a Minimalist Aldolase Mimic

Alexander Cobb, Qi Lin, Hao Lan, Kenneth Shankland, Rebecca Musgrave, Peter Horton, Carsten Baldauf, Hans-Jorg Hofmann, Craig Butts, Manuel Mueller, Chunmiao Ma

Version undefined posted 04 April 2023

Posted

Apr 04, 2023

10.26434/chemrxiv-2023-ks4t3

Physical Chemistry

Working Paper

Understanding the AIE phenomenon of nonconjugated rhodamine derivatives through a new viewpoint of symmetry breaking

Lin-Lin Yang, Haoran Wang, Jianyu Zhang, Qiyao Li, Jie-Ying Chen, A-Ling Tang, Jacky W. Y. Lam, Zheng Zhao, Song Yang, Ben Zhong Tang

Version undefined posted 04 April 2023

Posted

Apr 04, 2023

10.26434/chemrxiv-2023-1g9xr

Catalysis

Working Paper

Catalytic HF Shuttling between Fluoroalkanes and Alkynes

Daniel Mulryan, Feriel Rekhroukh, Shannon Farley, Mark Crimmin

Version undefined posted 04 April 2023

Posted

Apr 04, 2023

10.26434/chemrxiv-2023-lxv28

Organic Chemistry

Working Paper

Ruthenium-Catalyzed Chiral Sulfoximine Directed One-pot Asymmetric Multiple C-H Functionalizations

Somratan Sau, Kallol Mukherjee, Koneti Kondalarao, Vincent Gandon, Akhila Sahoo

Version undefined posted 04 April 2023

Posted

Apr 04, 2023

10.26434/chemrxiv-2023-c4c6n

Analytical Chemistry

Review

Using Saliva and LAMP for Non-invasive Detection of Communicable Pathogens in Low Medical Access Regions

Reham Alhakeem, Vitória Arruda, Kaylin Steinberg, Christian Code, Adriana Freitas Neves

Version undefined posted 04 April 2023

Posted

Apr 04, 2023

10.26434/chemrxiv-2023-hnqv1-v2

Theoretical and Computational Chemistry

Working Paper

A Markov State Model of Solvent Features Reveals Water Dynamics in Protein-Peptide Binding

Robert Raddi, Vincent Voelz

Version undefined posted 04 April 2023

Posted

Apr 04, 2023

10.26434/chemrxiv-2023-r6njk

Catalysis

Working Paper

Mechanism of Stoichiometrically Governed Titanium Oxide Brownian Tree Formation on Stepped Au(111)

Robert H. Lavroff, Jason Wang, Michael G. White, Philippe Sautet, Anastassia N. Alexandrova

Version undefined posted 04 April 2023

Posted

Apr 04, 2023

10.26434/chemrxiv-2023-2gt6z

Agriculture and Food Chemistry

Review

Using Science as a Tool to Shape Political Opinion

James C Callaway, Bernhard Richard Beitzke

Version undefined posted 05 April 2023

Posted

Apr 05, 2023

10.26434/chemrxiv-2023-s5dhp

Analytical Chemistry

Working Paper

Improved label-free quantification of intact proteoforms using field asymmetric ion mobility spectrometry

Jake T. Kline, Michael W. Belford, Jingjing Huang, Joseph B. Greer, David Bergen, Ryan T. Fellers, Sylvester M. Greer, David M. Horn, Vlad Zabrouskov, Romain Huguet, Cornelia L. Boeser, Kenneth R. Durbin, Luca Fornelli

Version undefined posted 05 April 2023

Posted

Apr 05, 2023

10.26434/chemrxiv-2023-2gkr3

Analytical Chemistry

Working Paper

Tracking the Chemical Diversity of Enzymatically Oxidised Lignin.

Zak Towle, Faye Cruickshank, C. Logan Mackay, David J. Clarke, Louise E. Horsfall

Version undefined posted 05 April 2023

Posted

Apr 05, 2023

10.26434/chemrxiv-2023-gvj9p

Catalysis

Working Paper

Modulating Escape Channels of Cycloheptatrienyl Rhodium Carbenes to Form Semibullvalene

Croix Laconsay, Dean Tantillo

Version undefined posted 05 April 2023

Posted

Apr 05, 2023

10.26434/chemrxiv-2023-l76mw

Polymer Science

Working Paper

Comonomer Isomers Result in Varied Optical Properties for Long Wavelength Infrared-Transmitting ORMOCHALC Polymers

Darryl Boyd, Vinh Nguyen, Frederic Kung, Nia Pollard, Jason Myers, Daniel Gibson, Collin McClain, Colin Baker, Andre Clayborne, Woohong Kim, Jasbinder Sanghera

Version undefined posted 05 April 2023

Posted

Apr 05, 2023

10.26434/chemrxiv-2023-qqjkn

Polymer Science

Working Paper

Thermoset Polymers Characterization as a Function of Cure State Using Off-stoichiometry Proxies

Michael Olaya, Sagar Shah, Marianna Maiaru

Version undefined posted 05 April 2023

Posted

Apr 05, 2023

10.26434/chemrxiv-2022-ddlc9-v2

Materials Chemistry

Working Paper

Untangling the Fundamental Electronic Origins of Non-Local Electron-Phonon Coupling in Organic Semiconductors

Peter Banks, Gabriele D'Avino, Guillaume Schweicher, Jeff Armstrong, Chrisitian Ruzie, Jong Won Chung, Chizuru Sawabe, Jeong-Il Park, Toshihiro Okamoto, Jun Takeya, Henning Sirringhaus, Michael Ruggiero

Version undefined posted 05 April 2023

Posted

Apr 05, 2023

10.26434/chemrxiv-2023-9v4s5

Organometallic Chemistry

Working Paper

Electroreductive Synthesis of Nickel(0) Complexes

Camille Rubel, Yilin Cao, Tamara El-Hayek Ewing, Gabriele Laudadio, Gregory Beutner, Steven Wisniewski, Xiangyu Wu, Phil Baran, Julien Vantourout, Keary Engle

Version undefined posted 05 April 2023

Posted

Apr 05, 2023

10.26434/chemrxiv-2023-sgnl1

Biological and Medicinal Chemistry

Working Paper

Combining SILCS and Artificial Intelligence for High-Throughput Prediction of Drug Molecule Passive Permeability

Alexander MacKerell, Poonam Pandey

Version undefined posted 05 April 2023

Posted

Apr 05, 2023

10.26434/chemrxiv-2023-rjv6c

Biological and Medicinal Chemistry

Working Paper

Effects of phosphorylation on the activity, inhibition and stability of carbonic anhydrases

Xiaojing Huang, Daniel Winter, Dominic Glover, Claudiu Supuran, William Donald

Version undefined posted 05 April 2023

Posted

Apr 05, 2023

10.26434/chemrxiv-2023-r1cs3

Organic Chemistry

Working Paper

Gram-Scale Synthesis of Site-Specific Antibody-Drug Conjugates Using AJICAP Second-Generation Technology

Tomohiro Watanabe, Tomohiro Fujii, Jason Stofleth, Rika Takasugi, Kazutoshi Takahashi, Yutaka Matsuda

Version undefined posted 05 April 2023

Posted

Apr 05, 2023

10.26434/chemrxiv-2023-rfvnk

Catalysis

Working Paper

Surface Redox Dynamics in Gold-Zinc CO2 Hydrogenation Catalysts Amplified by Transient X-Ray Absorption Spectroscopy

Scott Docherty, Olga Safonova, Christophe Copéret

Version undefined posted 05 April 2023

Posted

Apr 05, 2023

10.26434/chemrxiv-2023-3765v

Physical Chemistry

Working Paper

Visualization of π-hole in molecules by means of Kelvin probe force microscopy

Benjamin Mallada, Martin Ondráček, Maximiliam Lamanec, Aurelio Gallardo, Alejandro Jiménez-Martín, Bruno de la Torre, Pavel Hobza, Pavel Jelínek

Version undefined posted 05 April 2023

Posted

Apr 05, 2023

10.26434/chemrxiv-2023-gw0xn

Biological and Medicinal Chemistry

Working Paper

Biological auto(chemi)luminescence imaging of oxidative processes in human skin

Michaela Poplová, Ankush Prasad, Eduard Van Wijk, Pavel Pospíšil, Michal Cifra

Version undefined posted 05 April 2023

Posted

Apr 05, 2023

10.26434/chemrxiv-2023-6n0vb-v2

Organic Chemistry

Working Paper

Reactivity, Regioselectivity, and Synthetic Application of 2-Pyrenyl Units in Scholl Reactions

Sai Ho Pun, Ethan Chi Ho Wen, Zeming Xia, Han Chen, Felix R. Fischer, Qian Miao

Version undefined posted 05 April 2023

Posted

Apr 05, 2023

10.26434/chemrxiv-2023-dp14j

Analytical Chemistry

Working Paper

Methods of protection of electrochemical sensors against biofouling in cell culture applications

Elżbieta Jarosińska, Zuzanna Zambrowska, Emilia Witkowska Nery

Version undefined posted 05 April 2023

Posted

Apr 05, 2023

10.26434/chemrxiv-2023-1dcqw

Theoretical and Computational Chemistry

Working Paper

Explaining compound activity predictions with a substructure-aware loss for graph neural networks

Kenza Amara, Raquel Rodriguez-Perez, José Jiménez Luna

Version undefined posted 05 April 2023

Posted

Apr 05, 2023

10.26434/chemrxiv-2022-qxq56-v4

Nanoscience

Working Paper

Assessing the effect of protein corona formation in the process of EV surface engineering

Angelo Musicò, Rossella Zenatelli, Miriam Romano, Andrea Zendrini, Silvia Alacqua, Selene Tassoni, Lucia Paolini, Chiara Urbinati, Marco Rusnati, Paolo Bergese, Giuseppe Pomarico, Annalisa RADEGHIERI

Version undefined posted 05 April 2023

Posted

Apr 05, 2023

10.26434/chemrxiv-2023-rh5s8-v3

Materials Chemistry

Working Paper

Diphenyl ditelluride assisted synthesis of noble metal-based Silver-Telluride 2D organometallic Nanofibers with enhanced aggregation-induced emission (AIE) using oleylamine.

Jamila Djafari, Frederico Duarte, Javier Fernández-Lodeiro, Adrián Fernández-Lodeiro, Hugo M Santos, Eva Bladt, Sara Bals, Aikaterini Flessa-Savvidou, Luis Balicas, Benito Rodríguez-González, Alcindo Aparecido Dos Santos, José Luis Capelo-Martínez, Carlos Lodeiro

Version undefined posted 05 April 2023

Posted

Apr 05, 2023

10.26434/chemrxiv-2023-cc18s

Organic Chemistry

Working Paper

Nitrogenated Aromatics from Chitin.

Camila Santos, Renan Mattioli, Júlia Baptista, Vitor Da Silva, Duncan Browne, Julio Pastre

Version undefined posted 05 April 2023

Posted

Apr 05, 2023

10.26434/chemrxiv-2022-9ld3l-v3

Catalysis

Working Paper

Unlocking copper catalysis with nitro compounds: Synthesis of functionalized allylboranes from allylic nitroalkanes

Nicolas Fincias, Louis Clavier, Mansour Dole Kerim, Nicolas Casaretto, Julian Garrec, Stellios Arseniyadis, Laurent El Kaïm

Version undefined posted 05 April 2023

Posted

Apr 05, 2023

10.26434/chemrxiv-2023-mztk4

Analytical Chemistry

Working Paper

Unraveling Hydrogen Atom Transfer Mechanisms with Voltammetry: Oxidative Formation and Reactivity of Cobalt Hydride

Dylan Boucher, Andrew Pendergast, Xiangyu Wu, Zachary Nguyen, Song Lin, Henry White, Shelley Minteer

Version undefined posted 05 April 2023

Posted

Apr 05, 2023

10.26434/chemrxiv-2023-sq57k

Organic Chemistry

Working Paper

Tandem InCl3-promoted hydroperoxide rearrangements and nucleophilic additions, a straightforward entry to benzoxacycles

Alexandra Bosnidou, Agathe Fayet, Cristina Cheibas, Oscar Gayraud, Sophie Bourcier, Gilles Frison, Bastien Nay

Version undefined posted 05 April 2023

Posted

Apr 05, 2023

10.26434/chemrxiv-2023-7b93n-v2

Organic Chemistry

Working Paper

Hexafluoroisopropanol (HFIP) as a multifunctional agent in gold-catalyzed cycloisomerizations and sequential transfor-mations

Nikolaos Tzouras, Leandros Zorba, Entzy Kaplanai, Nikolaos Tsoureas, David Nelson, Steven Nolan, Georgios Vougioukalakis

Version undefined posted 05 April 2023

Posted

Apr 05, 2023

10.26434/chemrxiv-2023-9pdgb

Biological and Medicinal Chemistry

Working Paper

[4.3.1] Bicyclic FKBP ligands inhibit Legionella pneumophila infection by LpMip-dependent and LpMip independent mechanisms

Robin Deutscher, Safa Karagöz, Patrick Purder, Jürgen Kolos, Christian Meyners, Wisely Sugiarto, Patryk Krajczy, Frederike Tebbe, Thomas Geiger, Can Ünal, Ute Hellmich, Michael Steinert, Felix Hausch

Version undefined posted 05 April 2023

Posted

Apr 05, 2023

10.26434/chemrxiv-2023-vfssm

Catalysis

Review

Electrochemical wastewater refining: a vision for circular chemical manufacturing

Dean Miller, Kristen Abels, Jinyu Guo, Kindle Williams, Matthew Liu, William Tarpeh

Version undefined posted 05 April 2023

Posted

Apr 05, 2023

10.26434/chemrxiv-2023-1tdxx

Theoretical and Computational Chemistry

Working Paper

Theoretical Investigation of the Mechanism of the Hock rearrangement with InCl3 as Catalyst

Agathe Fayet, Sophie Bourcier, Nicolas Casaretto, Bastien Nay, Gilles Frison

Version undefined posted 05 April 2023

Posted

Apr 05, 2023

10.26434/chemrxiv-2023-5hzrp-v3

Materials Chemistry

Working Paper

Guided Diffusion for Inverse Molecular Design

Tomer Weiss, Luca Cosmo, Eduardo Mayo Yanes, Sabyasachi Chakraborty, Alex M. Bronstein, Renana Gershoni-Poranne

Version undefined posted 05 April 2023

Posted

Apr 05, 2023

10.26434/chemrxiv-2023-z8ltp

Materials Chemistry

Working Paper

Sonocrystallization Induced Thermally Activated Delayed Fluorescence via Distortion of Molecular Geometry

Antonio Maggiore, YangYang Qu, Piotr Pander, Fernando B. Dias, Gilles Clavier, Regis Guillot, Pierre Audebert, Fabien Miomandre

Version undefined posted 05 April 2023

Posted

Apr 05, 2023

10.26434/chemrxiv-2023-5d72m

Organic Chemistry

Working Paper

A “Common-Precursor” Protein Mimetic Approach to Rescue Aβ Aggregation-mediated Alzheimer’s Phenotypes

Ryan Dohoney, Johnson Joseph, Charles Baysah, Alexandra Thomas, Apshara Siwakoti, Tyler Ball, Sunil Kumar

Version undefined posted 06 April 2023

Posted

Apr 06, 2023

10.26434/chemrxiv-2023-8lvbl

Catalysis

Working Paper

Mass Transport Modifies the Interfacial Electrolyte to Influence Electrochemical Nitrate Reduction

Jinyu Guo, Paige Brimley, Matthew Liu, Elizabeth Corson, Carolina Munoz, Wilson Smith, William Tarpeh

Version undefined posted 06 April 2023

Posted

Apr 06, 2023

10.26434/chemrxiv-2023-0vs6r

Biological and Medicinal Chemistry

Working Paper

Taming the Dichalcogenides: Isolation, Characterization, and Reactivity of Elusive Perselenide, Persulfide, Thioselenide, and Selenosulfide Anions

Keyan Li, Lev Zakharov, Michael Pluth

Version undefined posted 06 April 2023

Posted

Apr 06, 2023

10.26434/chemrxiv-2023-bclq3

Materials Chemistry

Working Paper

Cu₂SiSe₃ as a promising solar absorber: harnessing cation dissimilarity to avoid killer antisites

Adair Nicolson, Seán R. Kavanagh, Christopher N. Savory, Graeme W. Watson, David O. Scanlon

Version undefined posted 06 April 2023

Posted

Apr 06, 2023

10.26434/chemrxiv-2023-7454p

Materials Chemistry

Working Paper

Tribology of Copper Metal-Matrix Composites Reinforced with Fluorinated Graphene Oxide Nanosheets: Implications for Solid Lubricants in Mechanical Switches

Nicky Savjani, Vicente Orts Mercadillo, Darren Hodgeman, George Paterakis, Yubao Deng, Cristina Valles, George Anagnostopoulos, Costas Galiotis, Mark Bissett, Ian Kinloch

Version undefined posted 06 April 2023

Posted

Apr 06, 2023

10.26434/chemrxiv-2023-mxb3q-v2

Chemical Engineering and Industrial Chemistry

Review

A Roadmap for Achieving Scalable, Safe, and Low-cost Direct Air Carbon Capture and Storage

Lukas Küng, Silvan Aeschlimann, Charithea Charalambous, Fergus McIlwaine, John Young, Noah Shannon, Karen Strassel, Cara Maesano, Rudy Kahsar, Daniel Pike, Mijndert van der Spek, Susana Garcia

Version undefined posted 06 April 2023

Posted

Apr 06, 2023

10.26434/chemrxiv-2023-5f00r-v3

Materials Science

Working Paper

Multiscale Process Modeling of a Carbon Fiber/Epoxy Composite for Predicting Residual Stress and Strength

Prathamesh Deshpande, Michael Olaya, Aaron Krieg, Sagar Patil, Sagar Shah, Julia King, Gregory Odegard, Marianna Maiaru

Version undefined posted 06 April 2023

Posted

Apr 06, 2023

10.26434/chemrxiv-2023-sc4mx

Energy

Working Paper

Initial steps in the formation of the solid electrolyte interphase on alkaline metal anodes studied by ab initio simulations

Daniel Stottmeister, Axel Gross

Version undefined posted 06 April 2023

Posted

Apr 06, 2023

10.26434/chemrxiv-2023-6m8s1

Theoretical and Computational Chemistry

Working Paper

Metadynamics simulations with Bohmian-style bias potential

Denis Tikhonov

Version undefined posted 06 April 2023

Posted

Apr 06, 2023

10.26434/chemrxiv-2023-jd2m3-v2

Theoretical and Computational Chemistry

Working Paper

Models of Polaron Transport in Inorganic and Hybrid Organic-Inorganic Titanium Oxides

Kazuki Morita, Matthias Golomb, Miguel Rivera, Aron Walsh

Version undefined posted 06 April 2023

Posted

Apr 06, 2023

10.26434/chemrxiv-2023-2lgv9-v2

Catalysis

Working Paper

Asymmetric Bipolar Membrane for High Current Density Electrodialysis Operation with Exceptional Stability

Éowyn Lucas, Justin Bui, Monica Hwang, Kaiwen Wang, Alexis Bell, Adam Weber, Shane Ardo, Harry Atwater, Chengxiang Xiang

Version undefined posted 06 April 2023

Posted

Apr 06, 2023

10.26434/chemrxiv-2023-n4c6x

Catalysis

Working Paper

Bubble Detection on the Cathode and Anode of a High-Performing Capillary-Fed Water Electrolysis Cell

Gerhard Swiegers, Anh Linh Hoang, Rhodri E. Owen, George Tsekouras, Dan J. L. Brett

Version undefined posted 06 April 2023

Posted

Apr 06, 2023

10.26434/chemrxiv-2023-hqppl

Materials Chemistry

Working Paper

A simple, sustainable route to flexible microporous carbon cloth for energy storage applications

Thria Alkhaldi, L. Scott Blankenship, Robert Mokaya

Version undefined posted 06 April 2023

Posted

Apr 06, 2023

10.26434/chemrxiv-2023-08z77

Organic Chemistry

Working Paper

Porphyrin-Fused Graphene Nanoribbons

Qiang Chen, Alessandro Lodi, Heng Zhang, Alex Gee, Hai Wang, Fanmiao Kong, Michael Clarke, Matthew Edmondson, Jack Hart, James O’Shea, Wojciech Stawski, Jonathan Baugh, Akimitsu Narita, Alex Saywell, Mischa Bonn, Klaus Müllen, Lapo Bogani, Harry Anderson

Version undefined posted 06 April 2023

Posted

Apr 06, 2023

10.26434/chemrxiv-2023-ghvdb

Inorganic Chemistry

Working Paper

Guest-Induced Pore Breathing Controls Spin State in a Cyanido-Bridged Framework

Michał Magott, Klaudia Płonka, Barbara Sieklucka, Katarzyna Dziedzic-Kocurek, Wataru Kosaka, Hotoshi Miyasaka, Dawid Pinkowicz

Version undefined posted 06 April 2023

Posted

Apr 06, 2023

10.26434/chemrxiv-2023-djh1h

Theoretical and Computational Chemistry

Working Paper

On the Automatic Optimization of Lipid Models in the Martini Force Field using SwarmCG

Charly Empereur-mot, Kasper B. Pedersen, Riccardo Capelli, Martina Crippa, Cristina Caruso, Mattia Perrone, Paulo C.T. Souza, Siewert J. Marrink, Giovanni M. Pavan

Version undefined posted 06 April 2023

Posted

Apr 06, 2023

10.26434/chemrxiv-2023-q5rvm-v2

Organic Chemistry

Working Paper

Ex situ Generation of Thiazyl Trifluoride (NSF₃) as a Gaseous SuFEx Hub

Bing-Yu Li, Kexin Su, Luc Van Meervelt, Steven H.L. Verhelst, Ermal Ismalaj, Wim M. De Borggraeve, Joachim Demaerel

Version undefined posted 06 April 2023

Posted

Apr 06, 2023

10.26434/chemrxiv-2023-l4ztm

Polymer Science

Working Paper

Polymer Reaction Engineering meets Explainable Machine Learning

Jelena Fiosina, Philipp Sievers, Marco Drache, Sabine Beuermann

Version undefined posted 06 April 2023

Posted

Apr 06, 2023

10.26434/chemrxiv-2023-5vd8h

Analytical Chemistry

Working Paper

Easy, robust, and repeatable online acid cleavage of proteins in mobile phase for fast quantitative LC-MS bottom-up proteomics – application for ricin detection

Denis Naplekov, Siddharth Jadeja, Alena Fučíková, František Švec, Hana Sklenářová, Juraj Lenčo

Version undefined posted 06 April 2023

Posted

Apr 06, 2023

10.26434/chemrxiv-2023-jnc7v

Organic Chemistry

Working Paper

Redox-Neutral Synthesis of Sulfilimines through the S-Alkylation of Sulfenamides

Xunbo Lu, Guoling Huang, Kaiyuan Yang, Xinyu Xu

Version undefined posted 06 April 2023

Posted

Apr 06, 2023

10.26434/chemrxiv-2023-253pv

Organic Chemistry

Working Paper

Dual Chalcogen-bonding interactions for the conformational control of urea

Takumi Furuta, Takumi Inoue, Moe Ota, Yui Amijima, Haru Takahashi, Shohei Hamada, Yusuke Kobayashi, Takahiro Sasamori

Version undefined posted 06 April 2023

Posted

Apr 06, 2023

10.26434/chemrxiv-2022-dt0lk-v2

Analytical Chemistry

Review

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

Jiehong Luo

Version undefined posted 07 April 2023

Posted

Apr 07, 2023

10.26434/chemrxiv-2022-n13d1-v8

Materials Science

Review

The Catcher in the Water: Magnetic Biochar for the Treatment of Wastewater

Amelia Carolina Sparavigna

Version undefined posted 07 April 2023

Posted

Apr 07, 2023

10.26434/chemrxiv-2023-rg552

Nanoscience

Working Paper

Lipidic drug delivery systems: is the microbiome a cause for concern?

Jonathan Caukwell, Salvatore Assenza, Karl Hassan, Brett Neilan, Livia Salvati Manni, Wye-Khay Fong

Version undefined posted 07 April 2023

Posted

Apr 07, 2023

10.26434/chemrxiv-2023-w8c40

Organic Chemistry

Working Paper

Expanding the Scope of Hypervalent Iodine Reagents in the Synthesis of Sulfinamides from Sulfenamides

Xunbo Lu, Guoling Huang, Jianlin Ye, Muhammad Adnan Bashir, Yuetong Chen, Wenjing Chen

Version undefined posted 07 April 2023

Posted

Apr 07, 2023

10.26434/chemrxiv-2023-b0d6x

Materials Science

Review

Antibacterial Nanomaterials for Dental Implants: From Coatings to Surface Modifications

Tarun Mateti, Venkat Tummala, Aditya T G, Likhith K, Goutam Thakur, Seeram Ramakrishna, Anindita Laha

Version undefined posted 07 April 2023

Posted

Apr 07, 2023

10.26434/chemrxiv-2023-fnnvp-v2

Materials Chemistry

Working Paper

A hybrid off-lattice kinetic Monte Carlo/molecular dynamics method for amorphous thin film growth

Stavros Ntioudis, James Patrick Ewen, Daniele Dini, Christoffer Heath Turner

Version undefined posted 07 April 2023

Posted

Apr 07, 2023

10.26434/chemrxiv-2023-9fl0k-v2

Physical Chemistry

Working Paper

Elucidating Trivalent Ion Adsorption at Floating Carboxylic Acid Monolayers: Charge Reversal or Water Reorganization?

Srikanth Nayak, Raju R. Kumal, Seung Eun Lee, Ahmet Uysal

Version undefined posted 07 April 2023

Posted

Apr 07, 2023

10.26434/chemrxiv-2023-n278x-v2

Physical Chemistry

Working Paper

Substrate driven Spin Crossover in a Fe(II) scorpionate complex.

Margaux Pénicaud, Edoardo Martinez, Giulia Serrano, Brunetto Cortigiani, Lorenzo Squillantini, Juan González-Estefan, Emilio Velez-Fort, Mathieu Duttine, Mathieu Gonidec, Patrick Rosa, Matteo Mannini, Lorenzo Poggini

Version undefined posted 07 April 2023

Posted

Apr 07, 2023

10.26434/chemrxiv-2023-vxngn

Polymer Science

Working Paper

Curing-Induced Residual Stress and Strain in Thermoset Composites

Manish Nagaraj, Marianna Maiaru

Version undefined posted 07 April 2023

Posted

Apr 07, 2023

10.26434/chemrxiv-2023-qg7zx

Theoretical and Computational Chemistry

Working Paper

Chemical Reaction Networks Explain Gas Evolution Mechanisms in Mg-Ion Batteries

Evan Walter Clark Spotte-Smith, Samuel M. Blau, Daniel Barter, Noel J. Leon, Nathan T. Hahn, Nikita S. Redkar, Kevin R. Zavadil, Chen Liao, Kristin A. Persson

Version undefined posted 07 April 2023

Posted

Apr 07, 2023

10.26434/chemrxiv-2023-tntkg-v2

Catalysis

Working Paper

Solvation of furfural at metal|water interfaces: Implications for aqueous phase hydrogenation reactions

Sihang Liu, Sudarshan Vijay, Mianle Xu, Ang Cao, Hector Prats, Georg Kastlunger, Hendrik Heenen, Nitish Govindarajan

Version undefined posted 07 April 2023

Posted

Apr 07, 2023

10.26434/chemrxiv-2023-b9mtd

Theoretical and Computational Chemistry

Working Paper

DockSurf: A molecular modeling software for the prediction of protein/surface adhesion.

Florent Barbault, Eric Bremond, Julien Rey, Pierre Tuffery, François Maurel

Version undefined posted 07 April 2023

Posted

Apr 07, 2023

10.26434/chemrxiv-2023-5jml9

Physical Chemistry

Working Paper

Photoactive yellow protein adsorption at hydrated polyethyleneimine and poly-L-glutamic acid interfaces

Szilvia Krekic, Mark Mero, Michel Kuhl, Kannan Balasubramanian, Andras Der, Zsuzsanna Heiner

Version undefined posted 07 April 2023

Posted

Apr 07, 2023

10.26434/chemrxiv-2023-zmtk4

Catalysis

Working Paper

Understanding the catalytic active sites of crystalline CoSb2O6 for electrochemical chlorine evolution

Heng Dong, Xiaohan Shao, Sean McBeath, William Tarpeh, Michael Hoffmann

Version undefined posted 07 April 2023

Posted

Apr 07, 2023

10.26434/chemrxiv-2023-09z3f

Biological and Medicinal Chemistry

Working Paper

A community effort to discover small molecule SARS-CoV-2 inhibitors

Johannes Schimunek, Philipp Seidl, Katarina Elez, Tim Hempel, Tuan Le, Frank Noé, Simon Olsson, Lluís Raich, Robin Winter, Hatice Gokcan, Filipp Gusev, Evgeny M. Gutkin, Olexandr Isayev, Maria G. Kurnikova, Chamali H. Narangoda, Roman Zubatyuk, Ivan P. Bosko, Konstantin V. Furs, Anna D. Karpenko, Yury V. Kornoushenko, Mikita Shuldau, Artsemi Yushkevich, Mohammed B. Benabderrahmane, Patrick Bousquet-Melou, Ronan Bureau, Beatrice Charton, Bertrand C. Cirou, Gérard Gil, William J. Allen, Suman Sirimulla, Stanley Watowich, Nick A. Antonopoulos, Nikolaos E. Epitropakis, Agamemnon K. Krasoulis, Vassilis P. Pitsikalis, Stavros T. Theodorakis, Igor Kozlovskii, Anton Maliutin, Alexander Medvedev, Petr Popov, Mark Zaretckii, Hamid Eghbal-zadeh, Christina Halmich, Sepp Hochreiter, Andreas Mayr, Peter Ruch, Michael Widrich, Francois Berenger, Ashutosh Kumar, Yoshihiro Yamanishi, Kam Y.J. Zhang, Emmanuel Bengio, Yoshua Bengio, Moksh J. Jain, Maksym Korablyov, Cheng-Hao Liu, Gilles Marcou, Enrico Glaab, Kelly Barnsley, Suhasini M. Iyengar, Mary Jo Ondrechen, V. Joachim Haupt, Florian Kaiser, Michael Schroeder, Luisa Pugliese, Simone Albani, Christina Athanasiou, Andrea Beccari, Paolo Carloni, Giulia D'Arrigo, Eleonora Gianquinto, Jonas Goßen, Anton Hanke, Benjamin P. Joseph, Daria B. Kokh, Sandra Kovachka, Candida Manelfi, Goutam Mukherjee, Abraham Muñiz-Chicharro, Francesco Musiani, Ariane Nunes-Alves, Giulia Paiardi, Giulia Rossetti, S. Kashif Sadiq, Francesca Spyrakis, Carmine Talarico, Alexandros Tsengenes, Rebecca C. Wade, Conner Copeland, Jeremiah Gaiser, Daniel R. Olson, Amitava Roy, Vishwesh Venkatraman, Travis J. Wheeler, Haribabu Arthanari, Klara Blaschitz, Marco Cespugli, Vedat Durmaz, Konstantin Fackeldey, Patrick D. Fischer, Christoph Gorgulla, Christian Gruber, Karl Gruber, Michael Hetmann, Jamie E. Kinney, Krishna M. Padmanabha Das, Shreya Pandita, Amit Singh, Georg Steinkellner, Guilhem Tesseyre, Gerhard Wagner, Zi-Fu Wang, Ryan J. Yust, Dmitry S. Druzhilovskiy, Dmitry A. Filimonov, Pavel V. Pogodin, Vladimir Poroikov, Anastassia V. Rudik, Leonid A. Stolbov, Alexander V. Veselovsky, Maria De Rosa, Giada De Simone, Maria R. Gulotta, Jessica Lombino, Nedra Mekni, Ugo Perricone, Arturo Casini, Amanda Embree, D. Benjamin Gordon, David Lei, Katelin Pratt, Christopher A. Voigt, Kuang-Yu Chen, Yves Jacob, Tim Krischuns, Pierre Lafaye, Agnès Zettor, M. Luis Rodríguez, Kris M. White, Daren Fearon, Frank Von Delft, Martin A. Walsh, Dragos Horvath, Charles L. Brooks III, Babak Falsafi, Bryan Ford, Adolfo García-Sastre, Sang Yup Lee, Nadia Naffakh, Alexandre Varnek, Günter Klambauer, Thomas M. Hermans

Version undefined posted 07 April 2023

Posted

Apr 07, 2023

10.26434/chemrxiv-2023-1d5w8

Chemical Education

Working Paper

ChatGPT Needs a Chemistry Tutor Too

Alfredo Leon, Dinesh Vidhani

Version undefined posted 07 April 2023

Posted

Apr 07, 2023

10.26434/chemrxiv-2023-qpzx3

Organic Chemistry

Working Paper

Ring Opening of Aziridines by Pendant Silanols Allows for Stereospecific Preparations of 1’-Amino-Tetrahydrofurans

Shyam Sathyamoorthi, Appasaheb Nirpal, Someshwar Nagamalla, Joel Mague

Version undefined posted 07 April 2023

Posted

Apr 07, 2023

10.26434/chemrxiv-2023-nn6b3

Energy

Working Paper

Ionic Blockades Control the Efficiency of Energy Recovery in Forward Bias Bipolar Membranes

Wei Lun Toh, Hieu Dinh, An Chu, Ethan Sauvé, Yogesh Surendranath

Version undefined posted 07 April 2023

Posted

Apr 07, 2023

10.26434/chemrxiv-2023-wkjmm

Analytical Chemistry

Review

Paper-Based Biosensors for the Point-of-Care detection of human serum albumins – A Mini Review

Wei Wong

Version undefined posted 10 April 2023

Posted

Apr 10, 2023

10.26434/chemrxiv-2023-7sqw0

Theoretical and Computational Chemistry

Working Paper

Coupled cluster finite temperature simulations of periodic materials via machine learning

Basile Herzog, Alejandro Gallo, Felix Hummel, Michael Badawi, Tomáš Bučko, Sébastien Lebègue, Andreas Grüneis, Dario Rocca

Version undefined posted 10 April 2023

Posted

Apr 10, 2023

10.26434/chemrxiv-2023-mvsxn

Nanoscience

Working Paper

Ballistic Brownian motion of nanoconfined DNA

Ignacio Madrid, Zhiyong Zheng, Cedric Gerbelot, Akira Fujiwara, Shuo Li, Simon Grall, Katsuhiko Nishiguchi, Soo-Heon Kim, Arnaud Chovin, Christophe Demaille, Nicolas Clement

Version undefined posted 10 April 2023

Posted

Apr 10, 2023

10.26434/chemrxiv-2023-0k6z5

Organic Chemistry

Working Paper

Complex formation of Cucurbit[6]uril with DABCO and DABCO derivatives: An experimental and DFT study

Andreas Wego, Achim Zielesny

Version undefined posted 10 April 2023

Posted

Apr 10, 2023

10.26434/chemrxiv-2023-cz438

Earth, Space, and Environmental Chemistry

Working Paper

Impact of fiber-based super-bridging agents on contaminant removal via settling and screening: microplastics, textile fibers, and turbidity

Walid Alioua, Mathieu Lapointe

Version undefined posted 10 April 2023

Posted

Apr 10, 2023

10.26434/chemrxiv-2023-wpvhf

Physical Chemistry

Working Paper

Rate Equations for Reversible Disproportionation Reactions and Fitting to Timecourse Data

James Gerken, Alexios Stamoulis, Shannon Stahl

Version undefined posted 10 April 2023

Posted

Apr 10, 2023

10.26434/chemrxiv-2023-ns82p

Theoretical and Computational Chemistry

Working Paper

De Novo Design of Molecules Towards Biased Properties via a Deep Generative Framework and Iterative Transfer Learning

Kianoosh Sattari, Dawei Li, Yunchao Xie, Olexandr Isayev, Jian Lin

Version undefined posted 10 April 2023

Posted

Apr 10, 2023

10.26434/chemrxiv-2023-0zv2f-v2

Materials Science

Working Paper

Reimagining Hair Science: A New Approach to Classify Curly Hair Phenotypes via New Quantitative Geometrical & Structural Mechanical Parameters

Michelle Gaines, Imani Page, Nolan Miller, Benjamin Greenvall, Josh Medina, Duncan Irschick, Adeline Southard, Alexander Ribbe, Gregory Grason, Alfred Crosby

Version undefined posted 10 April 2023

Posted

Apr 10, 2023

10.26434/chemrxiv-2022-35bt7-v2

Materials Science

Working Paper

Chemical Shrinkage Characterization during Curing through Three-Dimensional Digital Image Correlation

Kalima Bukenya, Sagar Shah, Alessandro Sabato, Marianna Maiaru

Version undefined posted 10 April 2023

Posted

Apr 10, 2023

10.26434/chemrxiv-2023-6xg1d

Catalysis

Working Paper

Electrochemical Formation of C-S Bonds from CO2 and Small Molecule Sulfur Species

Junnan Li, Hasan Al-Mahayni, Daniel Chartrand, Ali Seifitokaldani, Nikolay Kornienko

Version undefined posted 10 April 2023

Posted

Apr 10, 2023

10.26434/chemrxiv-2022-cn3qd-v3

Physical Chemistry

Working Paper

N-heteroacenes as an organic gain medium for room temperature masers

Max Attwood, Xiaotian Xu, Michael Newns, Zhu Meng, Rebecca Ingle, Hao Wu, Xi Chen, Weidong Xu, Wern Ng, Temitope Abiola, Vasilos Stavros, Mark Oxborrow

Version undefined posted 10 April 2023

Posted

Apr 10, 2023

10.26434/chemrxiv-2023-j0rj6-v2

Catalysis

Review

Non-Native Site-Selective Enzyme Catalysis

Dibyendu Mondal, Harrison M. Snodgrass, Christian A. Gomez, Jared C. Lewis

Version undefined posted 10 April 2023

Posted

Apr 10, 2023

10.26434/chemrxiv-2023-sq85v

Analytical Chemistry

Working Paper

Quantitative image analysis of microplastics in bottled water using Artificial Intelligence

Clementina Vitali, Ruud J. B. Peters, Hans-Gerd Janssen, Anna K. Undas, Sandra Munniks, Francesco Simone Ruggeri, Michel W. F. Nielen

Version undefined posted 10 April 2023

Posted

Apr 10, 2023

10.26434/chemrxiv-2022-cr5ws-v2

Catalysis

Working Paper

Multicopper Clusters Catalyze the Oxidative Phenol Macrocyclization (OxPM) of Linear Peptides

Anna Libman, Mor Ben-Lulu, Eden Gaster, Ratnadeep Bera, Alexander I. Shames, Omer Shaashua, Vlada Vershinin, Yury Torubaev, Doron Pappo

Version undefined posted 10 April 2023

Posted

Apr 10, 2023

10.26434/chemrxiv-2023-4rn9b-v2

Catalysis

Working Paper

Catalyst Self-Assembly Accelerates Bimetallic Light-Driven Electrocatalytic H2 Evolution in Water

Isaac Cloward, Tianfei Liu, Jamie Rose, Annabell Bonn, Tamara Jurado, Matthew Chambers, Catherine Pitman, Marc ter Horst, Alexander Miller

Version undefined posted 10 April 2023

Posted

Apr 10, 2023

10.26434/chemrxiv-2023-kf54s

Catalysis

Working Paper

Rapid Access to Free Phenols by Photocatalytic Acceptorless Dehydrogenation of Cyclohexanones at Room Temperature

Wei Shu, Lin Min, Jia-Ni Lin

Version undefined posted 10 April 2023

Posted

Apr 10, 2023

10.26434/chemrxiv-2023-wrq5d

Inorganic Chemistry

Working Paper

Low-Spin to Low-Spin Valence Tautomeric Transition in Cobalt Dioxolenes

Max Mörtel, Johannes Oschwald, Andreas Scheurer, Thomas Drewello, Marat Khusniyarov

Version undefined posted 10 April 2023

Posted

Apr 10, 2023

10.26434/chemrxiv-2023-wljnv

Catalysis

Working Paper

Insight into the Amine-Assisted Metal-free Chemoselctive Reductive Amination of Carbonyl Compounds Under Mild Conditions

Arup Mukherjee, Deep Chowdhury

Version undefined posted 10 April 2023

Posted

Apr 10, 2023

10.26434/chemrxiv-2023-n9n1l

Materials Chemistry

Working Paper

From Single-Particle to Collective Dynamics in Supercooled Liquids

Dmitry Matyushov, Ranko Richert

Version undefined posted 10 April 2023

Posted

Apr 10, 2023

10.26434/chemrxiv-2023-6t18f

Chemical Engineering and Industrial Chemistry

Working Paper

Si-Cr alloy anodes for Lithium-ion batteries Synthesized by a High-energy Ball-milling method: Microstructure, Carbon Coating, and Electrochemistry

Xingyu Zhang, Luqi Wang, Tianye Zheng, Kwok-ho Lam

Version undefined posted 10 April 2023

Posted

Apr 10, 2023

10.26434/chemrxiv-2023-btx4n

Theoretical and Computational Chemistry

Working Paper

Efficient Neural Network Models of Chemical Kinetics Using a Latent asinh Rate Transformation

Felix Döppel, Martin Votsmeier

Version undefined posted 10 April 2023

Posted

Apr 10, 2023

10.26434/chemrxiv-2023-439sp

Biological and Medicinal Chemistry

Working Paper

Robust Chemoenzymatic Synthesis of the Keratinimicin Aglycone Facilitated by the Structure and Selectivity of OxyB

Nicole Hauser, Kendra Ireland, Vasiliki Chioti, Katherine Davis, Mohammad Seyedsayamdost

Version undefined posted 11 April 2023

Posted

Apr 11, 2023

10.26434/chemrxiv-2023-dklsp

Materials Science

Working Paper

Graph Neural Network Guided Evolutionary Search of Grain Boundaries in 2D Materials

Jianan Zhang, Aditya Koneru, Subramanian Sankaranarayanan, Carmen Lilley

Version undefined posted 11 April 2023

Posted

Apr 11, 2023

10.26434/chemrxiv-2023-2h5r8-v2

Biological and Medicinal Chemistry

Working Paper

DeepDelta: Predicting Pharmacokinetic Improvements of Molecular Derivatives with Deep Learning

Zachary Fralish, Ashley Chen, Paul Skaluba, Daniel Reker

Version undefined posted 11 April 2023

Posted

Apr 11, 2023

10.26434/chemrxiv-2023-gbchq

Materials Chemistry

Working Paper

Electrically Conductive [Fe4S4]-based Organometallic Polymers

Kentaro Kadota, Tianyang Chen, Eoghan Gormley, Christopher Hendon, Mircea Dinca, Carl Brozek

Version undefined posted 11 April 2023

Posted

Apr 11, 2023

10.26434/chemrxiv-2023-p8jvp

Physical Chemistry

Working Paper

Growth and Passivation of Individual Carbon Nanoparticles by C2H2 addition at High Temperatures: Dependence of Growth Rate and Evolution on Material and Size

Chris Lau, Daniel Rodriguez, Abigail Friese, Scott Anderson

Version undefined posted 11 April 2023

Posted

Apr 11, 2023

10.26434/chemrxiv-2023-g9sm2-v2

Organic Chemistry

Working Paper

Synthesis of potent antileukemic quinazoline-thiohydantoin fused heterocycles enabled by metal-free domino reaction

Lena Kersting, Christoph Zippel, Lars Herrmann, Ean-Jeong Seo, Mohamed E.M. Saeed, Angelika Gaube, Dhanir Tailor, Arpit Dheeraj, Sanjay V. Malhotra, Susanne Muehlich, Thomas Efferth, Svetlana B. Tsogoeva

Version undefined posted 11 April 2023

Posted

Apr 11, 2023

10.26434/chemrxiv-2023-27xgq

Inorganic Chemistry

Working Paper

Controlling intramolecular and intermolecular electronic coupling of radical ligands in a series of cobaltoviologen complexes

Brice J. O. Kessler, Iram F. Mansoor, Derek I. Wozniak, Thomas J. Emge, Mark C. Lipke

Version undefined posted 11 April 2023

Posted

Apr 11, 2023

10.26434/chemrxiv-2023-gcwqn

Materials Chemistry

Working Paper

Inverse Design of ZIFs through Artificial Intelligence Methods

Panagiotis Krokidas, Michael Kainourgiakis, Theodore Steriotis, George Giannakopoulos

Version undefined posted 11 April 2023

Posted

Apr 11, 2023

10.26434/chemrxiv-2023-s726s

Organic Chemistry

Working Paper

Electrochemical Dearomatizing Spirolactonization and Spiroetherification of Free Arenols

Somayyeh Sarvi Beigbaghlou, Robert S. Yafele, Marcin Kalek

Version undefined posted 11 April 2023

Posted

Apr 11, 2023

10.26434/chemrxiv-2023-69wcr

Materials Chemistry

Working Paper

Influence of precursor structure on the formation of tungsten oxide polymorphs

Mikkel Juelsholt, Olivia Aalling-Frederiksen, Troels Lindahl Christiansen, Emil T. S. Kjær, Niels Lefeld, Andrea Kirsch, Kirsten M. Ø. Jensen

Version undefined posted 11 April 2023

Posted

Apr 11, 2023

10.26434/chemrxiv-2023-vtfq8-v2

Catalysis

Working Paper

A Redox Transmetalation Step in Nickel-Catalyzed C-C Coupling Reactions

Kerry-Ann Green, Aaron Honeycutt, Sierra Ciccone, Kyle Grice, Andreas Baur, Jeffrey Petersen, Jessica Hoover

Version undefined posted 11 April 2023

Posted

Apr 11, 2023

10.26434/chemrxiv-2022-sbqrt-v4

Chemical Education

Working Paper

Digitisation of a Modular Plug and Play 3D Printed Continuous Flow System for Chemical Synthesis

Mireia Montaner, Matthew Penny, Stephen Hilton

Version undefined posted 11 April 2023

Posted

Apr 11, 2023

10.26434/chemrxiv-2023-cv5f0

Organic Chemistry

Working Paper

Advancements in the synthesis of diaryliodonium salts: Updated protocols

Erika Linde, Shobhan Mondal, Berit Olofsson

Version undefined posted 12 April 2023

Posted

Apr 12, 2023

10.26434/chemrxiv-2023-q88sc

Catalysis

Working Paper

Quantitative benchtop 19F NMR spectroscopy: a robust and economical tool for rapid reaction optimization

Gregor Heinrich, Mykhailo Kondratiuk, Lukas J. Gooßen, Mario P. Wiesenfeldt

Version undefined posted 12 April 2023

Posted

Apr 12, 2023

10.26434/chemrxiv-2023-1w0rs

Polymer Science

Working Paper

Analysis of nanopore data: classification strategies for an unbiased curation of single-molecule events from DNA nanostructures

Zachary Roelen, Kyle Briggs, Vincent Tabard-Cossa

Version undefined posted 12 April 2023

Posted

Apr 12, 2023

10.26434/chemrxiv-2023-09wgb

Catalysis

Working Paper

Cobalt(III)-Catalyzed Free Amine Directed Site-Selective Allylation in 2-Aminobiaryls with Vinyl Cyclopropanes

Deepan Chowdhury, Suman Ghosh, K.S.S.V. Prasad Reddy, Sharma S.R.K.C. Yamijala, Mahiuddin Baidya

Version undefined posted 12 April 2023

Posted

Apr 12, 2023

10.26434/chemrxiv-2023-82fqp

Organic Chemistry

Working Paper

SPSiPs, A New Class of Biphosphine Ligands Based on SPSiOL with a Large Dihedral Angle

Hao Li, Peng-Gang Zhao, Cai-Yun Wang, Ruo-Yu Zhang, Jian-Jun Li, Yichen Wu, Peng Wang

Version undefined posted 12 April 2023

Posted

Apr 12, 2023

10.26434/chemrxiv-2023-8k18l

Organic Chemistry

Working Paper

Click'n lock: Rapid exchange between asymmetric tetrazines and thiols enables reversible, chemoselective clicking and on demand locking

Katerina Gavriel, Dustin van Doeselaar, Daniëlle Geers, Kevin Neumann

Version undefined posted 12 April 2023

Posted

Apr 12, 2023

10.26434/chemrxiv-2023-q6vlj

Organic Chemistry

Working Paper

Merging Boron and Carbonyl based MR-TADF Emitter Designs to Achieve High Performance Deep Blue OLEDs

Sen Wu, Le Zhang, Jingxiang Wang, Abhishek Kumar Gupta, Ifor Samuel, Eli Zysman-Colman

Version undefined posted 12 April 2023

Posted

Apr 12, 2023

10.26434/chemrxiv-2023-gbtx9

Energy

Working Paper

Design Principles for Grain Boundaries in Solid-State Lithium-Ion Conductors

James Dawson, James Quirk

Version undefined posted 12 April 2023

Posted

Apr 12, 2023

10.26434/chemrxiv-2022-0jghq-v2

Catalysis

Working Paper

Light-mediated synthesis of aliphatic anhydrides by Cu-catalyzed carbonylation of alkyl halides

Pinku Tung, Neal Mankad

Version undefined posted 12 April 2023

Posted

Apr 12, 2023

10.26434/chemrxiv-2022-gthrk-v2

Nanoscience

Working Paper

Electrical detection of RNA cancer biomarkers at the single-molecule level

Keshani Pattiya Arachchillage, Subrata Chandra, Ajoke Williams, Patrick Piscitelli, Jennifer Pham, Aderlyn Castillo, Lily Florence, Srijith Rangan, Juan Artes Vivancos

Version undefined posted 12 April 2023

Posted

Apr 12, 2023

10.26434/chemrxiv-2023-67pvr

Biological and Medicinal Chemistry

Working Paper

Unlocking chloride sensing in the red at physiological pH with a fluorescent rhodopsin-based host

Shelby Phelps, Jasmine Tutol, Deeya Advani, Weicheng Peng, Sheel Dodani

Version undefined posted 12 April 2023

Posted

Apr 12, 2023

10.26434/chemrxiv-2023-3d7w3

Catalysis

Working Paper

Catalytic, Sulfur-Free Chain Transfer Agents that Alter the Mechanical Properties of Crosslinked Photopolymers

Nicholas Bagnall, Meredith Jones, G. Cole Jernigan, Chase Routt, Lisa Dar, Brady Worrell

Version undefined posted 12 April 2023

Posted

Apr 12, 2023

10.26434/chemrxiv-2023-tq12l

Biological and Medicinal Chemistry

Working Paper

Antioxidant Activity via Free Radical Scavenging of Pitavastatin and Its Hydroxylated Metabolites. A Quantum Chemical Attempt Aiming to Assist Drug Development

Ioan Baldea

Version undefined posted 12 April 2023

Posted

Apr 12, 2023

10.26434/chemrxiv-2023-g5kwc

Inorganic Chemistry

Working Paper

Radium Revisited: Revitalization of the Coordination Chemistry of Nature’s Largest 2+ Cation

Zhuanling Bai, Jacob Brannon, Cristian Celis-Barros, Nicholas Beck, Joseph Sperling, Brian Rotermund, Daniela Martinez, Hannah Wineinger, Thomas Albrecht-Schönzart

Version undefined posted 12 April 2023

Posted

Apr 12, 2023

10.26434/chemrxiv-2023-dpcc5

Analytical Chemistry

Review

Recent advances in Carbon Nanotube Based Field-Effect Transistor Biosensors for Established Biomarkers for the Diagnosis of Alzheimer's Disease

Yu Shen

Version undefined posted 12 April 2023

Posted

Apr 12, 2023

10.26434/chemrxiv-2023-d9d92

Organic Chemistry

Working Paper

Bicyclic Bioisosteres of Piperidine: Version 2.0

Alexander Kirichok, Hennadii Tkachuk, Yevhenii Kozyriev, Oleh Shablykin, Oleksandr Datsenko, Dmitry Granat, Tetyana Yegorova, Yuliya Bas, Vitalii Semirenko, Iryna Pishel, Vladimir Kubyshkin, Dmytro Lesyk, Oleksii Klymenko-Ulianov, Pavel Mykhailiuk

Version undefined posted 12 April 2023

Posted

Apr 12, 2023

10.26434/chemrxiv-2023-rpjld

Organic Chemistry

Working Paper

Development of a Natural Product Optimization Strategy for inhibitors against the cell wall synthesis enzyme MraY, a promising antibacterial target

Kazuki Yamamoto, Toyotaka Sato, Aili Hao, Kenta Asao, Rintaro Kaguchi, Shintaro Kusaka, Ruddarraju Radhakrishnam Raju, Daichi Kazamori, Kiki Seo, Satoshi Takahashi, Motohiro Horiuchi, Shin-ichi Yokota, Seok-Yong Lee, Satochi Ichikawa

Version undefined posted 12 April 2023

Posted

Apr 12, 2023

10.26434/chemrxiv-2023-2w41l

Theoretical and Computational Chemistry

Working Paper

Adaptive Language Model Training for Molecular Design

Andrew Blanchard, Debsindhu Bhowmik, Zachary Fox, John Gounley, Jens Glaser, Belinda S Akpa, Stephan Irle

Version undefined posted 12 April 2023

Posted

Apr 12, 2023

10.26434/chemrxiv-2022-lh8kl-v3

Catalysis

Working Paper

Catalyst or Catalyst System? Nonlinear Behaviour and the Limits of Mechanistic Understanding in Proline-Based Asymmetric Catalysis.

Thibault THIERRY, Yannick GEIGER, Stephane BELLEMIN-LAPONNAZ

Version undefined posted 12 April 2023

Posted

Apr 12, 2023

10.26434/chemrxiv-2023-qgm7t

Organic Chemistry

Working Paper

Functional Dithienopyrazines – Structure-Property Relationships

Peter Baeuerle, Elena Mena-Osteritz, Franziska Kreuzer

Version undefined posted 12 April 2023

Posted

Apr 12, 2023

10.26434/chemrxiv-2023-bx28l

Physical Chemistry

Working Paper

Angstrom-scale interface modification extensively tunes thermodynamic ordering of strongly correlated protons in ice

Norihiro Aiga, Toshiki Sugimoto

Version undefined posted 12 April 2023

Posted

Apr 12, 2023

10.26434/chemrxiv-2023-psqq6

Earth, Space, and Environmental Chemistry

Working Paper

Unexpected Electrophiles in the Atmosphere - Anhydride Nucleophile Reactions and Uptake to Biomass Burning Emissions

Max Loebel Roson, Maya Abou-Ghanem, Erica Kim, Shuang Wu, Dylan Long, Sarah Styler, Ran Zhao

Version undefined posted 12 April 2023

Posted

Apr 12, 2023

10.26434/chemrxiv-2023-tfxr4

Theoretical and Computational Chemistry

Review

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Giovanni Li Manni, Ignacio Fernández Galván, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J. Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-González, Sergey I. Bokarev, Ria Broer, Roberto Cacciari, Paul B. Calio, Rebecca K. Carlson, Rafael Carvalho Couto, Luis Cerdán, Liviu F. Chibotaru, Nicolas F. Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuéllar-Zuquin, Razan E. Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickaël G. Delcey, Luca De Vico, Werner Dobrautz, Sijia S. Dong, Rulin Feng, Nicolas Ferré, Michael Filatov(Gulak), Laura Gagliardi, Marco Garavelli, Leticia González, Yafu Guan, Meiyuan Guo, Matthew R. Hennefarth, Matthew R. Hermes, Chad E. Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S. Kaliakin, Marjan Khamesian, Daniel S. King, Vladislav Kochetov, Marek Krośnicki, Arpit Arun Kumaar, Ernst D. Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo López Ríos, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C. D. Merritt, Francesco Montorsi, Maximilian Mörchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S. Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuán, Thies Romig, Arta Anushirwan Safari, Aitor Sánchez-Mansilla, Andrew M. Sand, Igor Schapiro, Thais R. Scott, Javier Segarra-Martí, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K. Staab, Tjerk P. Straatsma, Lasse Kragh Sørensen, Bruno Nunes Cabral Tenorio, Donald G. Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voß, Oskar Weser, Dihua Wu, Xuchun Yang, David Yarkony, Chen Zhou, J. Patrick Zobel, Roland Lindh

Version undefined posted 12 April 2023

Posted

Apr 12, 2023

10.26434/chemrxiv-2023-b7f0j-v2

Inorganic Chemistry

Working Paper

A simple yet stable molybdenum(0) carbonyl complex for upconver-sion and photoredox catalysis

Winald R. Kitzmann, Maria-Sophie Bertrams, Pit Boden, Alexander C. Fischer, René Klauer, Johannes Sutter, Robert Naumann, Christoph Förster, Gereon Niedner-Schatteburg, Nicolas H. Bings, Johannes Hunger, Christoph Kerzig, Katja Heinze

Version undefined posted 12 April 2023

Posted

Apr 12, 2023

10.26434/chemrxiv-2023-f28lg

Materials Science

Working Paper

Planar Chiral Copper(I) Complexes Realize Efficient Circularly Polarized Electroluminescence

Ao Ying, Lisi Zhan, Yao Tan, Xiaosong Cao, Chuluo Yang, Shaolong Gong

Version undefined posted 12 April 2023

Posted

Apr 12, 2023

10.26434/chemrxiv-2023-z9jpp

Organic Chemistry

Working Paper

Saddles as rotational locks within shape-assisted self-assembled nanosheets

Joseph F. Woods, Lucía Gallego, Amira Maisch, Dominik Renggli, Corrado Cuocci, Olivier Blacque, Gunther Steinfeld, Andres Kaech, Bernhard Spingler, Andreas Vargas Jentzsch, Michel Rickhaus

Version undefined posted 12 April 2023

Posted

Apr 12, 2023

10.26434/chemrxiv-2023-whjkw

Analytical Chemistry

Review

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

jiehong luo

Version undefined posted 13 April 2023

Posted

Apr 13, 2023

10.26434/chemrxiv-2023-tdfnq

Theoretical and Computational Chemistry

Working Paper

Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules

Jun Xia, Chengshuai Zhao, Bozhen Hu, Zhangyang Gao, Cheng Tan, Yue Liu, Siyuan Li, Stan Z. Li

Version undefined posted 13 April 2023

Posted

Apr 13, 2023

10.26434/chemrxiv-2023-dngg4

Theoretical and Computational Chemistry

Working Paper

One-Center Corrected Two-Electron Integrals in Inner Projection based Integral Evaluation

Danjo De Chavez, Roland Lindh

Version undefined posted 13 April 2023

Posted

Apr 13, 2023

10.26434/chemrxiv-2023-mw5ht-v2

Chemical Engineering and Industrial Chemistry

Working Paper

Nanoscale porosity in microellipsoids cloaks interparticle capillary attraction at fluid interfaces

Samuel Trevenen, Md Anisur Rahman, Heather S.C. Hamilton, Alexander E. Ribbe, Laura C. Bradley, Peter J. Beltramo

Version undefined posted 13 April 2023

Posted

Apr 13, 2023

10.26434/chemrxiv-2022-0g593-v2

Physical Chemistry

Working Paper

Self-Dissociation of Polar Molecules in a Confined Infrared Vacuum

Johan F. Triana, Felipe Herrera

Version undefined posted 13 April 2023

Posted

Apr 13, 2023

10.26434/chemrxiv-2023-x82w3-v2

Energy

Working Paper

Quantifying interfacial energetics of 2D semiconductor electrodes using in situ spectroelectrochemistry and many-body theory

Rafael Almaraz, Thomas Sayer, Justin Toole, Rachelle Austin, Yusef Farah, Nicholas Trainor, Joan M. Redwing, Amber Krummel, Andrés Montoya-Castillo, Justin Sambur

Version undefined posted 13 April 2023

Posted

Apr 13, 2023

10.26434/chemrxiv-2023-kl1cv

Polymer Science

Working Paper

Polymer Architecture Alters Tissue Distribution and Enhances Cytotoxicity Profiles in Orthotopic Models of Triple Negative Breast Cancers

Cara Moloney, Fatemeh Mehradnia, Robert J Cavanagh, Asmaa Ibrahim, Amanda K Pearce, Alison Ritchie, Philip Clarke, Ruman Rahman, Anna Grabowska, Cameron Alexander

Version undefined posted 13 April 2023

Posted

Apr 13, 2023

10.26434/chemrxiv-2023-8f0lk

Organic Chemistry

Working Paper

Stereoretentive enantioconvergent reactions

Steven H. Bennett, Jacob S. Bestwick, Vera P. Demertzidou, David J. Jones, Helen E. Jones, François Richard, Joshua A. Homer, Rosie Street-Jeakings, Andrew F. Tiberia, Andrew L. Lawrence

Version undefined posted 13 April 2023

Posted

Apr 13, 2023

10.26434/chemrxiv-2023-07jvx

Analytical Chemistry

Working Paper

Expanding Orbitrap collision cross section measurements to native protein applications through kinetic energy and signal decay analysis

Virginia K. James, James D. Sanders, Kyle L Fort, Konstantin Aizikov, Dmitry Grinfeld, Alexander Makarov, Jennifer S. Brodbelt

Version undefined posted 13 April 2023

Posted

Apr 13, 2023

10.26434/chemrxiv-2022-xq73s-v3

Physical Chemistry

Working Paper

Magnetometer-detected Nuclear Magnetic Resonance of Photochemically Hyperpolarized Molecules

Liubov Chuchkova, Sven Bodenstedt, Román Picazo-Frutos, James Eills, Oleg Tretiak, Yinan Hu, Danila Barskiy, Jacopo de Santis, Michael Tayler, Dmitry Budker, Kirill Sheberstov

Version undefined posted 13 April 2023

Posted

Apr 13, 2023

10.26434/chemrxiv-2023-zhcvp

Organic Chemistry

Working Paper

Enhancing the nucleophilicity of benzylic boronates enables the divergent formation of C−C and C−X bonds

Liuzhou Gao, Xinyi Liang, Linke He, Guoao Li, Shengda Chen, Jia Cao, Jing Ma, Guoqiang Wang, Shuhua Li

Version undefined posted 13 April 2023

Posted

Apr 13, 2023

10.26434/chemrxiv-2023-mfjth

Chemical Engineering and Industrial Chemistry

Working Paper

Autonomous, multi-property-driven molecular discovery: from predictions to measurements and back

Brent Koscher, Richard B. Canty, Matthew A. McDonald, Kevin P. Greenman, Charles J. McGill, Camille L. Bilodeau, Wengong Jin, Haoyang Wu, Florence H. Vermeire, Brooke Jin, Travis Hart, Timothy Kulesza, Shih-Cheng Li, Tommi S. Jaakkola, Regina Barzilay, Rafael Gómez-Bombarelli, William H. Green, Klavs F Jensen

Version undefined posted 13 April 2023

Posted

Apr 13, 2023

10.26434/chemrxiv-2023-r7b01

Catalysis

Working Paper

Towards a Realistic Surface State of Ru in Aqueous and Gaseous Environments

Muhammad Akif Ramzan, Raphaël Wischert, Stephan N. Steinmann, Carine Michel

Version undefined posted 13 April 2023

Posted

Apr 13, 2023

10.26434/chemrxiv-2023-1q64v

Theoretical and Computational Chemistry

Working Paper

Correlation of binding site properties with chemistries used for generation of ultra-large virtual libraries.

Robert Song, Marc Nicklaus, Nadya Tarasova

Version undefined posted 13 April 2023

Posted

Apr 13, 2023

10.26434/chemrxiv-2023-hs7ql

Energy

Working Paper

Multimodal investigation of electronic transport in PTMA: Impact on organic radical battery performance

Davis Thomas Daniel, Steffen Oevermann, Souvik Mitra, Katharina Rudolf, Andreas Heuer, Rüdiger-A. Eichel, Martin Winter, Diddo Diddens, Gunther Brunklaus, Josef Granwehr

Version undefined posted 13 April 2023

Posted

Apr 13, 2023

10.26434/chemrxiv-2023-jnq5d

Energy

Working Paper

Rapid Prototyping of Lab-scale Electrolysis Cells Using Stereolithography and Electroless Plating

Gage Wright, Benjamin Charnay, Joshua Rabinowitz, Ruperto Mariano, Matthew Kanan

Version undefined posted 13 April 2023

Posted

Apr 13, 2023

10.26434/chemrxiv-2023-p200m

Inorganic Chemistry

Working Paper

The Structure and Bonding of a Radium Coordination Compound in the Solid-State

Frankie White, Nikki Thiele, Megan Simms, Samantha Cary

Version undefined posted 13 April 2023

Posted

Apr 13, 2023

10.26434/chemrxiv-2023-lx8c1

Biological and Medicinal Chemistry

Working Paper

Rational design and development of selective BRD7 bromodomain inhibitors and their activity in prostate cancer

Sandra Ordonez, Chad Maschinot, Sijie Wang, Surbhi Sood, Brayden Strohmier, Alexander McQuade, Brian Smith, Emily Dykhuizen

Version undefined posted 13 April 2023

Posted

Apr 13, 2023

10.26434/chemrxiv-2023-phgwf

Analytical Chemistry

Working Paper

Revealing the effects of three different antimicrobial agents on E. coli biofilms by using Soft-Probe Scanning Electrochemical Microscopy

Sorour Darvishi, Hubert Girault

Version undefined posted 13 April 2023

Posted

Apr 13, 2023

10.26434/chemrxiv-2023-5qkkp

Theoretical and Computational Chemistry

Working Paper

Analytic First-Order Derivatives of CASPT2 with IPEA shift

Yoshio Nishimoto

Version undefined posted 13 April 2023

Posted

Apr 13, 2023

10.26434/chemrxiv-2023-gl5w4-v2

Materials Science

Working Paper

A2Bn-1PbnI3n+1 (A = BA, PEA; B = MA, n = 1, 2): Engineering Quantum-well Crystals for High Density and Fast Scintillators

Md Abdul Kuddus-Sheikh, Dominik Kowal, Muhammad Haris Mahyuddin, Roberto Cala, Etiennette Auffray, Marcin Witkowski, Michal Makowski, Winicjusz Drozdowski, Hong Wang, Christophe Dujardin, Daniele Cortecchia, Muhammad Danang Birowosuto

Version undefined posted 13 April 2023

Posted

Apr 13, 2023

10.26434/chemrxiv-2023-40b5z-v2

Biological and Medicinal Chemistry

Working Paper

Oxidative decarboxylation of fatty acids to terminal alkenes by a membrane-bound metalloenzyme, UndB

Tabish Iqbal, Subhashini Murugan, Kalpana Rajendran, Jagpreet Singh Sidhu, Debasis Das

Version undefined posted 13 April 2023

Posted

Apr 13, 2023

10.26434/chemrxiv-2023-d9f4c

Organic Chemistry

Review

Limonene as natural product extraction solvent

Mario Pagliaro, Anne-Sylvie Fabiano-Tixier, Rosaria Ciriminna

Version undefined posted 13 April 2023

Posted

Apr 13, 2023

10.26434/chemrxiv-2023-xm1h3

Organic Chemistry

Working Paper

Peptide-EBXs: Enabling Peptide Functionalization and Macrocyclization

Xingyu Liu, Xinjian Ji, Christian Heinis, Jerome Waser

Version undefined posted 13 April 2023

Posted

Apr 13, 2023

10.26434/chemrxiv-2023-jskfd

Materials Chemistry

Working Paper

Room-temperature quantum coherence of entangled multiexcitons in a metal-organic framework

Akio Yamauchi, Kentaro Tanaka, Masaaki Fuki, Saiya Fujiwara, Nobuo Kimizuka, Tomohiro Ryu, Masaki Saigo, Ken Onda, Yasuhiro Kobori, Kiyoshi Miyata, Nobuhiro Yanai

Version undefined posted 13 April 2023

Posted

Apr 13, 2023

10.26434/chemrxiv-2023-nz6rz

Materials Science

Working Paper

Thermally Ultra-Robust S = ½ Tetrazolinyl Radicals: Synthesis, Electronic Structure, Magnetism, and Nanoneedle Assemblies on Silicon Surface.

Zhimin Yang, Maren Pink, Ewa Malgorzata Nowik-Boltyk, Shutian Lu, Tobias Junghoefer, Suchada Rajca, Stefan Stoll, Maria Benedetta Casu, Andrzej Rajca

Version undefined posted 13 April 2023

Posted

Apr 13, 2023

10.26434/chemrxiv-2023-7njqc

Physical Chemistry

Working Paper

Facet-Dependent Formation and Adhesion of Au Oxide and Nanoporous Au on Poly-Oriented Au Single Crystals

Evelyn Artmann, Tobias Schmider, Timo Jacob, Albert K. Engstfeld

Version undefined posted 14 April 2023

Posted

Apr 14, 2023

10.26434/chemrxiv-2023-nf7v3

Analytical Chemistry

Working Paper

Teaching Old Presumptive Tests New Digital Tricks with Computer Vision for Forensic Applications

Nathalie Bugeja, Cameron Oliver, Nicole McGrath, Jake McGuire, Chunhui Yan, Felicity Carlysle-Davies, Marc Reid

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2023-04d1g-v2

Catalysis

Working Paper

H2-Mediated Copper Catalyzed C–C Coupling Reactions – Selective Formation of Skipped Dienes

Lea Brechmann, Teichert Johannes

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2023-3w2cn-v2

Catalysis

Working Paper

Catalytic Olefin Transpositions Facilitated by Ruthenium N,N,N-Pincer Complexes

Alex Davies, Kara Greene, Anthony Allen, Corey Stephenson, Nathaniel Szymczak

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2022-3c5vp-v2

Theoretical and Computational Chemistry

Working Paper

Predicting Magnetic Coupling and Spin-Polarization Energy in Triangulene Analogues

Hongde Yu, Jianwei Sun, Thomas Heine

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2023-fcl8s-v2

Catalysis

Working Paper

Computational Insights into the Inhibition Mechanism of Xanthine Oxidoreductase by Oxipurinol

Yazdan Maghsoud, Chao Dong, G. Andrés Cisneros

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2023-bbq0j-v2

Nanoscience

Working Paper

Time-frequency signatures of electronic coherence of colloidal CdSe quantum dot dimer assemblies probed at room temperature by 2-dimensional electronic spectroscopy

James Hamilton, Edoardo Amarotti, Carlo Dibenedetto, Marinella Striccoli, Raphael Levine, Elisabetta Collini, Francoise Remacle

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2023-sc931-v2

Analytical Chemistry

Working Paper

Top-Down Analysis of Supercharged Proteins Using Collision-, Electron-, and Photon-Based Activation Methods

Kyle Juetten, Jennifer Brodbelt

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2023-9cx05

Theoretical and Computational Chemistry

Working Paper

Bridging physical intuition and hardware efficiency for correlated electronic states: the local unitary cluster Jastrow ansatz for electronic structure

Mario Motta, Kevin J. Sung, K. Birgitta Whaley, Martin Head-Gordon, James Shee

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2023-d1b3l

Theoretical and Computational Chemistry

Working Paper

Exploring the frontiers of chemistry with a general reactive machine learning potential

SHUHAO ZHANG, Małgorzata Makoś, Ryan Jadrich, Elfi Kraka, Kipton Barros, Benjamin Nebgen, Sergei Tretiak, Olexandr Isayev, Nicholas Lubbers, Richard Messerly, Justin Smith

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2022-15ct6-v3

Biological and Medicinal Chemistry

Working Paper

Mannich base PIP-199 is a chemically unstable pan-assay interference compound

Xinyi Wu, Haritha Sudhakar, Lisa Alcock, Yu Heng Lau

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2023-60glz-v2

Nanoscience

Working Paper

Angstrom-confined electrochemical synthesis of sub-unit cell non van der Waals 2D metal oxides

Dali Ji, Yunah Lee, Yuta Nishina, Kazuhide Kamiya, Rahman Daiyan, Xinyue Wen, Dewei Chu, Masamichi Yoshimura, Priyank Kumar, Daria Andreeva, Kostya Novoselov, Gwan-Hyoung Lee, Rakesh Joshi, Tobias Foller

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2022-1q6gb-v4

Organic Chemistry

Working Paper

On-Surface Synthesis of a Doubly Anti-Aromatic Carbon Allotrope: Cyclo[16]carbon

Yueze Gao, Florian Albrecht, Igor Rončević, Isaac Ettedgui, Paramveer Kumar, Lorel Scriven, Kirsten Christensen, Shantanu Mishra, Luca Righetti, Max Rossmannek, Ivano Tavernelli, Harry Anderson, Leo Gross

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2023-w124b-v2

Theoretical and Computational Chemistry

Working Paper

A multiconfigurational wavefunction implementation of the Frenkel exciton model for molecular aggregates

Andy Kaiser, Razan Daoud, Francesco Aquilante, Oliver Kühn, Luca De Vico, Sergey Bokarev

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2023-6gjdn-v2

Materials Chemistry

Working Paper

On the non-bonding valence band and the electronic properties of poly(triazine imide), a graphitic carbon nitride

David Burmeister, Michael Janus Bojdys, Alberto Eljarrat, Michele Guerrini, Eva Röck, Julian Plaickner, Christoph T. Koch, Natalie Banerji, Caterina Cocchi, Emil List-Kratochvil

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2023-dt7vk-v2

Theoretical and Computational Chemistry

Working Paper

Flexible Topology: A new method for dynamic drug design

Nazanin Donyapour, Fatemeh Fathi Niazi, Nicole Roussey, Samik Bose, Alex Dickson

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2022-g7src-v2

Catalysis

Working Paper

Synthesis and Rhodium(I)-Catalyzed Annulative Cleavage of Bicy-clo[1.1.0]butyl Dihydroquinolines and Dihydropyridines

Matteo Borgini, Peter Wipf

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2023-rnqhm

Chemical Engineering and Industrial Chemistry

Working Paper

Correlation evaluation of ion adsorption-based rare earth leaching performance based on zeta potential drop leaching

Xunhe Li, Yongxiu Li, Xuezhen Zhou, Huajiao Zhou, Kang Wang

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2023-tf3r8

Materials Chemistry

Working Paper

Thermochromic behavior of polydiacetylene nanomaterials driven by charged peptide amphiphiles

Sujeung Lim, Dmitri Leo Cordova, Alicia Robang, Yuyao Kuang, Anant Paravastu, Maxx Arguilla, Herdeline Ann Ardoña

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2023-4mh7l

Theoretical and Computational Chemistry

Working Paper

Two algorithms for excited-states quantum solvers: Theory and application to EOM-UCCSD

Yongbin Kim, Anna Krylov

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2023-fml2k

Theoretical and Computational Chemistry

Working Paper

Building Block-Based Binding Predictions for DNA-Encoded Libraries

Chris Zhang, Mary Pitman, Anjali Dixit, Sumudu Leelananda, Henri Palacci, Meghan Lawler, Svetlana Belyanskaya, LaShadric Grady, Joe Franklin, Nicolas Tilmans, David Mobley

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2023-pq197

Organic Chemistry

Working Paper

MHAT-initiated redox radical cyclization of alkenylsilane enables concise syntheses of (–)-habiterpenol and (+)-2,3-epi-habiterpenol

Haruki Taguchi, Mayuko Kawaguchi, Tohru Nagamitsu, Masaki Ohtawa

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2023-c4w8x

Theoretical and Computational Chemistry

Working Paper

Assessing the Performance of Docking, FEP, and MM/GBSA Methods on a Series of KLK6 Inhibitors

Wemenes José Lima Silva, Renato Ferreira de Freitas

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2023-vl26d

Organic Chemistry

Working Paper

Same Day Access to Proteins Enabled by Folding Selections

Alex J. Callahan, Aurélie Rondon, Lia Lozano Salazar, Satish Gandhesiri, Jacob Rodriguez, Andrei Loas, Bradley Pentelute

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2023-b3m9b

Polymer Science

Working Paper

cis-Selective Acyclic Diene Metathesis Polymerization of α, ω-Dienes

Samuel J. Kempel, Ting-Wei Hsu, Jake L. Nicholson, Quentin Michaudel

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2023-x02qw

Theoretical and Computational Chemistry

Working Paper

Computational Insights into the Interaction of Water with the UiO-66 Metal-Organic Framework and Its Functionalized Derivatives

Jierui Zhang, Francesco Paesani, Martina Lessio

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2023-rk8xp

Physical Chemistry

Working Paper

Excited State Deactivation via Solvent to Chromophore Proton Transfer in Isolated 1:1 Molecular Complex: Experimental Validation by Measuring the Energy Barrier and Kinetic Isotope Effect

Saurabh Khodia, Ramesh Jarupula, Simran Baweja, Md Shabeeb, Bhavika Kalal, Surajit Maity

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2023-fj1vv

Theoretical and Computational Chemistry

Working Paper

Excited-state singlet-triplet inversion in hexagonal aromatic and heteroaromatic compounds

Andrzej L. Sobolewski, Wolfgang Domcke

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2023-chzq3

Materials Science

Working Paper

Structuring liquids through solvent-assisted interfacial association of oppositely charged polyelectrolytes and amphiphiles

Robert Meszaros, Monika Bak, Istvan Szalai, Imre Varga, Gergo Gyulai, Judith Mihály

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2023-d4lvc

Materials Chemistry

Working Paper

Structure elucidation of olanzapine molecular salts by combining mechanochemistry and MicroED

Diptajyoti Gogoi, Toshiyuki Sasaki, Takanori Nakane, Akihiro Kawamoto, Hironobu Hojo, Genji Kurisu, Ranjit Thakuria

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2023-l0fz9

Organic Chemistry

Working Paper

2,3-Diarylmaleate salts as a versatile class of diarylethenes with a full spectrum of photoactivity in water

Iumzhana Bolotova, Alexander Ustyuzhanin, Ekaterina Sergeeva, Anna Faizdrakhmanova, Yu Hai, Andrey Stepanov, Igor Ushakov, Konstantin Lyssenko, Lei You, Andrey Lvov

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2023-l3sjk

Inorganic Chemistry

Working Paper

Enhancing water sensing via aggregation-induced emission (AIE) and solvatofluorochromic studies using two new dansyl derivatives containing a disulfide bound: Pollutant metal ions detection and preparation of water-soluble fluorescent polymeric particles

Frederico Duarte, Georgi Dobrikov, Atanas Kurutos, Hugo M Santos, Javier Fernández-Lodeiro, Jose Luis Capelo-Martínez, Elisabete Oliveira, Carlos Lodeiro

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2023-rpdcg

Catalysis

Working Paper

Hydrogen production by a fully de novo enzyme

Sigrid Berglund, Clara Bassy, Ibrahim Kaya, Per Andrén, Vitalii Shtender, Ann Magnuson, Starla Glover

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2023-07bt9

Biological and Medicinal Chemistry

Working Paper

Development of an Affinity-Based Probe to profile endogenous Human Adenosine A3 Receptor Expression

Bert Beerkens, Inge Snijders, Joep Snoeck, Rongfang Liu, Anton Tool, Sylvia Le Dévédec, Willem Jespers, Taco Kuijpers, Gerard van Westen, Laura Heitman, Adriaan IJzerman, Daan van der Es

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2023-6g59z

Theoretical and Computational Chemistry

Working Paper

Molecular Geometries and Vibrational Contributions to Reaction Thermochemistry Are Surprisingly Insensitive to Choice of Basis Set

Xinlan He, Minzhi Wang, Wanutcha Lorpaiboon, Haedam Mun, Mackenzie Taylor, Junming Ho

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2023-r0phz

Materials Science

Working Paper

A Hybrid Graphene-Reinforced Copper Matrix/Multilayer Composite Coating System for High-Load Solid Lubrication

Nicky Savjani, Vicente Orts Mercadillo, Su Zhao, Lorenzo Fabbri, Erik Johansson, Emanuele Piciollo, Gabrielle Bartolini, Francesco Bertocchi, Anna Andersson, Mark Bissett, Ian Kinloch

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2023-q0mx5

Materials Chemistry

Working Paper

Design Rules for Two-Dimensional Organic Semiconductor-Incorporated Perovskites (OSiP) Gleaned from Thousands of Simulated Structures

Zih-Yu Lin, Jiaonan Sun, Stephen Shiring, Letian Dou, Brett Savoie

Version undefined posted 17 April 2023

Posted

Apr 17, 2023

10.26434/chemrxiv-2023-fzj5t

Analytical Chemistry

Review

Paper-Based Electrical Sensors for Aqueous Heavy Metal Ion Detections

Su Sun, Jing Chen, Wei Wong

Version undefined posted 18 April 2023

Posted

Apr 18, 2023

10.26434/chemrxiv-2023-qk8zn

Inorganic Chemistry

Working Paper

Enhanced Coherence by Coupling Spins through a Delocalized π-System: Vanadyl Porphyrin Dimers

Iago Pozo, Zhijie Huang, Federico Lombardi, Dimitris Alexandropoulos, Fanmiao Kong, Michael Slota, Jie-Ren Deng, Wojciech Stawski, Peter Horton, Simon Coles, William Myers, Lapo Bogani, Harry Anderson

Version undefined posted 18 April 2023

Posted

Apr 18, 2023

10.26434/chemrxiv-2022-1v5b4-v2

Theoretical and Computational Chemistry

Working Paper

Advantages and Limitations of Hydrogen Peroxide for Direct Oxidation of Methane to Methanol at Mono-Copper Active Sites in Cu-Exchanged Zeolites

Lu Cheng, Xuning Chen, P. Hu, Xiaoming Cao

Version undefined posted 18 April 2023

Posted

Apr 18, 2023

10.26434/chemrxiv-2022-scm3x-v2

Organic Chemistry

Working Paper

Synthesis of Highly Functionalized Diarylamines through an N-, C-Cascade Reaction via Ammonium Salts

Erika Linde, Berit Olofsson

Version undefined posted 18 April 2023

Posted

Apr 18, 2023

10.26434/chemrxiv-2023-5pzhz

Materials Chemistry

Working Paper

A step towards correct interpretation of XPS results in metal oxides: a case study aided by first-principles method in ZnO

Jin Li, Michael Nolan, Christophe Detavernier

Version undefined posted 18 April 2023

Posted

Apr 18, 2023

10.26434/chemrxiv-2023-thnhv

Theoretical and Computational Chemistry

Working Paper

Construction of order-independent molecular fragments space with vector quantised graph autoencoder

Tagir Akhmetshin, Arkadii Lin, Timur Madzhidov, Alexandre Varnek

Version undefined posted 18 April 2023

Posted

Apr 18, 2023

10.26434/chemrxiv-2023-5zmvw

Physical Chemistry

Working Paper

Surfactant Assisted Exfoliation of Near Infrared Fluorescent Silicate Nanosheets

Bjoern Hill, Smitha Abraham, Anas Akhtar, Gabriele Selvaggio, Kristina Tschulik, Sebastian Kruss

Version undefined posted 18 April 2023

Posted

Apr 18, 2023

10.26434/chemrxiv-2023-w3fgw

Theoretical and Computational Chemistry

Working Paper

Accurate calculation of many-body energies in water clusters using a classical geometry-dependent induction model

Kristina M. Herman, Anthony J. Stone, Sotiris S. Xantheas

Version undefined posted 18 April 2023

Posted

Apr 18, 2023

10.26434/chemrxiv-2023-ft6wd

Chemical Engineering and Industrial Chemistry

Working Paper

Process Development for the Manufacture of the Antimalarial Amodiaquine Dihydrochloride Dihydrate

Mukut Gohain, Modibo S Malefo, Phaladi Kunyane, Chantal Scholtz, Sangeeta Baruah, Andile Zitha, Gerrit van der Klashorst, Hannes Malan

Version undefined posted 18 April 2023

Posted

Apr 18, 2023

10.26434/chemrxiv-2023-5sw1f

Polymer Science

Working Paper

Bridging Field Theory and Ion Pairing in the Theory of Polymer Complex Coacervation

Charles Sing, Jian Qin

Version undefined posted 18 April 2023

Posted

Apr 18, 2023

10.26434/chemrxiv-2023-v6x4f

Catalysis

Working Paper

Visible-Light-Driven C−H Imidation of Arenes and Heteroarenes by a Phosphonium Ylide Organophotoredox Catalyst: Application to C−H Functionalization of Alkenes

Yasunori Toda, Toya Kobayashi, Fumiya Hirai, Takamichi Yano, Makoto Oikawa, Kimiya Sukegawa, Masahiro Shimizu, Fuyuki Ito, Hiroyuki Suga

Version undefined posted 18 April 2023

Posted

Apr 18, 2023

10.26434/chemrxiv-2023-f9p7h

Catalysis

Working Paper

Photochemically Driven Nickel-Catalyzed Carboxylative Buchwald Hartwig Amination: Scope and Mechanism

Seifallah Abid, Kevin P. Quirion, Yi Yang, Renhe Tang, Binh Khanh Mai, Peng Liu, Anis Tlili

Version undefined posted 18 April 2023

Posted

Apr 18, 2023

10.26434/chemrxiv-2023-5h6pr

Physical Chemistry

Working Paper

Deciphering methylation effects on S2(pp*) internal conversion in the simplest linear alpha,beta-unsaturated carbonyl

Pratip Chakraborty, Rafael Couto, Nanna Holmgaard List

Version undefined posted 18 April 2023

Posted

Apr 18, 2023

10.26434/chemrxiv-2023-7jk3m

Materials Chemistry

Working Paper

Spontaneous crystal fluctuation in hydrocarbon polymer–coated monolayer MoS2, MoSe2, WS2, and WSe2 with strong photoluminescence enhancement

Takahiro Nakahara, Takashi Kobayashi, Tetsuji Dohi, Takeshi Yoshimura, Norifumi Fujimura, Daisuke Kiriya

Version undefined posted 18 April 2023

Posted

Apr 18, 2023

10.26434/chemrxiv-2023-gxzqw

Catalysis

Working Paper

Graphene oxide in palladium nanoparticle (GrafeoPlad): a new class of catalytic materials for heterogeneous catalysis

Matteo Formenti, Mario Pagliaro, Cristina Della Pina, Rosaria Ciriminna

Version undefined posted 18 April 2023

Posted

Apr 18, 2023

10.26434/chemrxiv-2023-hw1tj

Catalysis

Working Paper

Improving efficiency and sustainability of chitin bioconversion through a combination of Streptomyces secretomes and mechanical-milling

Lal Duhsaki, Saumashish Mukherjee, Jogi Madhuprakash

Version undefined posted 18 April 2023

Posted

Apr 18, 2023

10.26434/chemrxiv-2023-l4jb4

Theoretical and Computational Chemistry

Working Paper

Development of MoS2 doping strategy for ehanced SO2 detection at room temperature

Emilia Piosik, Maciej Jan Szary

Version undefined posted 18 April 2023

Posted

Apr 18, 2023

10.26434/chemrxiv-2023-wj0cs

Theoretical and Computational Chemistry

Working Paper

Smolyak scheme for solving Schrödinger equation: application to malonaldehyde in full dimensionality

David Lauvergnat, André Nauts

Version undefined posted 18 April 2023

Posted

Apr 18, 2023

10.26434/chemrxiv-2023-l7npc

Catalysis

Working Paper

Exploring CO2 Hydrogenation to Methanol at a CuZn--ZrO2 Interface via DFT Calculation

Aku Lempelto, Lars Gell, Toni Kiljunen, Karoliina Honkala

Version undefined posted 18 April 2023

Posted

Apr 18, 2023

10.26434/chemrxiv-2023-h3wdj

Physical Chemistry

Working Paper

Binding Pocket Response of EDTA Complexes with Alkaline Earth Dications to Stepwise Hydration – Structural Insight from Infrared Spectra

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

Version undefined posted 18 April 2023

Posted

Apr 18, 2023

10.26434/chemrxiv-2023-2ckbx

Analytical Chemistry

Working Paper

Improving Deep Neural Network in Predicting Electron Ionization Mass Spectra by Molecular Similarity-wise Sampling

Ryohei Yamaguchi, Shigenori Takeda, Masatsugu Yamada, Toshifumi Kakiuchi, Yutaka Imamura

Version undefined posted 18 April 2023

Posted

Apr 18, 2023

10.26434/chemrxiv-2023-54f89

Materials Science

Working Paper

Role of the energy offset on the charge photogeneration and voltage loss of nonfullerene acceptor-based organic solar cells

Yasunari Tamai, Rei Shirouchi, Toshiharu Saito, Kazuki Kohzuki, Shin-ichiro Natsuda

Version undefined posted 18 April 2023

Posted

Apr 18, 2023

10.26434/chemrxiv-2023-z2gg3

Analytical Chemistry

Review

Novel Electrochemical Biosensing Strategy for Antibody IgG detections

Amit Patel, Rahul Sharma

Version undefined posted 18 April 2023

Posted

Apr 18, 2023

10.26434/chemrxiv-2023-h1xbs

Physical Chemistry

Working Paper

Highly reversible Ti/Sn oxide nanocomposite electrodes for lithium ion batteries obtained by oxidation of MAX Ti3AlxSn1-xC2 phases

Irene Ostroman, Chiara Ferrara, Marchionna Stefano, Antonio Gentile, Nicholas Vallana, Denis Sheptyakov, Roberto Lorenzi, Riccardo Ruffo

Version undefined posted 19 April 2023

Posted

Apr 19, 2023

10.26434/chemrxiv-2023-16wxl-v2

Theoretical and Computational Chemistry

Working Paper

Interpretable attribution assignment for octanol-water partition coefficient

Daisuke Yokogawa, Kayo Suda

Version undefined posted 19 April 2023

Posted

Apr 19, 2023

10.26434/chemrxiv-2023-2lwsh-v2

Biological and Medicinal Chemistry

Working Paper

Targeted Discovery of Cryptic Enediyne Natural Products via FRET-coupled High-Throughput Elicitor Screening

Esther Han, Seoung Rak Lee, Craig Townsend, Mohammad Seyedsayamdost

Version undefined posted 19 April 2023

Posted

Apr 19, 2023

10.26434/chemrxiv-2023-xg1g4

Nanoscience

Working Paper

Spatiotemporally tuned colloidal phoretic leap in an altering multivalent interaction field

Ekta Shandilya, Bhargav Rallabandi, Subhabrata Maiti

Version undefined posted 19 April 2023

Posted

Apr 19, 2023

10.26434/chemrxiv-2023-r1djt

Nanoscience

Working Paper

Controlling the self-assembly and material properties of β-sheet peptide hydrogels by modulating intermolecular interactions

James Warren, Matthew Culbert, Danielle Miles, Steven Maude, Ruth Wilcox, Paul Beales

Version undefined posted 19 April 2023

Posted

Apr 19, 2023

10.26434/chemrxiv-2023-h2ngk

Theoretical and Computational Chemistry

Working Paper

On the binding energy of atoms in crystals and the speed of sound

Aldo Dall'Osso

Version undefined posted 19 April 2023

Posted

Apr 19, 2023

10.26434/chemrxiv-2022-hx3d8-v5

Materials Science

Working Paper

Enhancement of the Solar Water Splitting Efficiency Mediated by Surface Segregation in Ti-doped Hematite Nanorods

Stefan Stanescu, Théo Alun, Yannick J. Dappe, Dris Ihiawakrim, Ovidiu Ersen, Dana Stanescu

Version undefined posted 19 April 2023

Posted

Apr 19, 2023

10.26434/chemrxiv-2023-sxnbn-v2

Organic Chemistry

Working Paper

Asymmetric synthesis of sulfoximines, sulfonimidoyl fluorides, and sulfonimidamides enabled by an enantiopure bifunctional S(VI) reagent

Shun Teng, Zachary Shultz, Chuan Shan, Lukasz Wojtas, Justin Lopchuk

Version undefined posted 19 April 2023

Posted

Apr 19, 2023

10.26434/chemrxiv-2023-lfn77

Theoretical and Computational Chemistry

Working Paper

Accelerating Reaction Network Explorations with Automated Reaction Template Extraction and Application

Jan Patrick Unsleber

Version undefined posted 19 April 2023

Posted

Apr 19, 2023

10.26434/chemrxiv-2023-lgnrm-v2

Theoretical and Computational Chemistry

Working Paper

Pharmacophore-based ML model to predict ligand selectivity for E3 ligase binders

Reagon Karki, Yojana Gadiya, Philip Gribbon, Andrea Zaliani

Version undefined posted 19 April 2023

Posted

Apr 19, 2023

10.26434/chemrxiv-2023-08cj4

Agriculture and Food Chemistry

Working Paper

Micro-thermography for imaging ice crystal growth and nucleation inside non-transparent materials

Martin Zalazar, Fredy Zypman, Ran Drori

Version undefined posted 19 April 2023

Posted

Apr 19, 2023

10.26434/chemrxiv-2023-h64j8-v2

Organic Chemistry

Working Paper

BF3-Catalyzed Intramolecular Fluorocarbamoylation of Alkynes via Halide Recycling

E. Ali McKnight, Ramon Arora, Ekadashi Pradhan, Yuriko H. Fujisato, Ayonitemi J. Ajayi, Mark Lautens, Tao Zeng, Christine M. Le

Version undefined posted 19 April 2023

Posted

Apr 19, 2023

10.26434/chemrxiv-2022-464nx-v2

Organic Chemistry

Working Paper

Cu(II)-Catalyzed Aerobic Synthesis of Sulfinamidines from Sulfenamides

Xunbo Lu, Guoling Huang, Jianlin Ye, Yuetong Chen, Minxi Tan

Version undefined posted 19 April 2023

Posted

Apr 19, 2023

10.26434/chemrxiv-2023-31393-v2

Nanoscience

Working Paper

DNA Origami Characterized via Solid-State Nanopore: Insights into Nanostructure Dimensions, Rigidity and Yield

Liqun He, Martin Charron, Philipp Karau, Kyle Briggs, Jonathan Adams, Hendrick de Haan, Vincent Tabard-Cossa

Version undefined posted 19 April 2023

Posted

Apr 19, 2023

10.26434/chemrxiv-2023-s0vmn

Materials Science

Working Paper

The Materials Experiment Knowledge Graph

Michael Statt, Brian Rohr, Dan Guevarra, Ja'Nya Breeden, Santosh Suram, John Gregoire

Version undefined posted 19 April 2023

Posted

Apr 19, 2023

10.26434/chemrxiv-2023-md55t

Biological and Medicinal Chemistry

Working Paper

Engineering Phosphinate-Containing Rhodamines for Turn-On Photoacoustic Imaging Applications

Frederik Brøndsted, Yuan Fang, Xinqi Zhou, Cliff Stains

Version undefined posted 19 April 2023

Posted

Apr 19, 2023

10.26434/chemrxiv-2023-w8x3c

Catalysis

Working Paper

Linear Free Energy Relationships and Transition State Analysis of CO2 Reduction Catalysts Bearing Second Coordination Spheres with Tunable Acidity

Kaeden Teindl, Brian Patrick, Eva Nichols

Version undefined posted 19 April 2023

Posted

Apr 19, 2023

10.26434/chemrxiv-2023-wf0g1

Catalysis

Working Paper

Deciphering Complexity in Pd–Catalyzed Cross-Couplings

George Clarke, Lyndsay Ledingham, James Firth, Christopher Horbaczewskyj, Richard Bourne, Joshua Bray, Poppy Martin, Rebecca Campbell, Alex Pagett, Duncan MacQuarrie, John Slattery, Jason Lynam, Adrian Whitwood, Jessica Milani, Sam Hart, Julie Wilson, Ian James Stewart Fairlamb

Version undefined posted 19 April 2023

Posted

Apr 19, 2023

10.26434/chemrxiv-2023-096lm-v2

Chemical Engineering and Industrial Chemistry

Working Paper

High pressure-driven batch distillation optimal control for methyl acetate-methanol separation

Marija Stojkovic

Version undefined posted 20 April 2023

Posted

Apr 20, 2023

10.26434/chemrxiv-2023-t000n

Chemical Education

Review

INSPIRE: Development of an Interdisciplinary Summer Program in Research and Entrepreneurship

Abootaleb Sedighi, Tudor Radu, Qirat Ashraf, Balmiki Kumar, Erica Quilates, Rima Rahmatullah, Joshua N. Milstein

Version undefined posted 20 April 2023

Posted

Apr 20, 2023

10.26434/chemrxiv-2023-h05hr

Energy

Working Paper

High-performing All-solid-state Sodium-ion Batteries Enabled by the Presodiation of Hard Carbon

Jin An Sam Oh, Grayson Deysher, Phillip Ridley, Yu-Ting Chen, Diyi Cheng, Ashley Cronk, So-Yeon Ham, Darren H. S. Tan, Jihyun Jang, Long Hoang Bao Nguyen, Shirley Y. Meng

Version undefined posted 20 April 2023

Posted

Apr 20, 2023

10.26434/chemrxiv-2023-sdj66

Biological and Medicinal Chemistry

Working Paper

Comparison of click-capable oxaliplatin and cisplatin derivatives to better understand Pt(II)-induced nucleolar stress

Andres Guerrero, Paul O'Dowd, Hannah Pigg, Katelyn Alley, Darren Griffith, Victoria DeRose

Version undefined posted 20 April 2023

Posted

Apr 20, 2023

10.26434/chemrxiv-2023-rfc7q

Materials Science

Working Paper

Zwitterionic Carbazole Ligands Enhance the Stability and Performance of Perovskite Nanocrystals in Light Emitting Diodes

Christopher Kirsch, Tassilo Naujoks, Philipp Haizmann, Philipp Frech, Heiko Peisert, Thomas Chassé, Wolfgang Brütting, Marcus Scheele

Version undefined posted 20 April 2023

Posted

Apr 20, 2023

10.26434/chemrxiv-2023-wjd4r

Polymer Science

Working Paper

Novel Patterns for Polymerization of Interlocked Molecular Cages

Zhenghong Chen, Weihao Wang, Shaodong Zhang

Version undefined posted 20 April 2023

Posted

Apr 20, 2023

10.26434/chemrxiv-2023-brx8k

Inorganic Chemistry

Working Paper

Molecular dynamics studies of Ho(III) aqua-tris(dibenzoylmethane) complex: Role of water dynamics

Takahiro Ohkubo, Nao Komiyama, Hyuma Masu, Keiki Kishikawa, Michinari Kohri

Version undefined posted 20 April 2023

Posted

Apr 20, 2023

10.26434/chemrxiv-2023-lfz9p

Inorganic Chemistry

Working Paper

Long Aliphatic Chain Derivatives of Trigonal Lanthanide Complexes

Yiwei Zhou, Christian Dirk Buch, Steen Hansgaard Hansen, Stergios Piligkos

Version undefined posted 20 April 2023

Posted

Apr 20, 2023

10.26434/chemrxiv-2022-x48n6-v4

Materials Science

Working Paper

Charge transport in perovskite solar cells – a material interface study of transition metal chalcogenides with MAPbX3

Sri K M, Aijun Du, Salvy P. Russo

Version undefined posted 20 April 2023

Posted

Apr 20, 2023

10.26434/chemrxiv-2023-52t9s-v2

Biological and Medicinal Chemistry

Working Paper

High-throughput screening of cationic lipidoids reveals how molecular conformation affects membrane-targeting antimicrobial activity

James Jennings, Dunja Ašćerić, Enrico Semeraro, Karl Lohner, Nermina Malanovic, Georg Pabst

Version undefined posted 20 April 2023

Posted

Apr 20, 2023

10.26434/chemrxiv-2023-j1rj6

Theoretical and Computational Chemistry

Working Paper

A Hammett’s analysis of the Substituent Effect in Functionalized Diketopyrrolopyrrole (DPP) Systems: optoelectronic properties and intramolecular charge transfer effects

Gabriel Monteiro-de-Castro, Itamar Borges Jr.

Version undefined posted 20 April 2023

Posted

Apr 20, 2023

10.26434/chemrxiv-2023-0gzts

Biological and Medicinal Chemistry

Working Paper

Accurate computation of thermodynamic activation parameters in the chorismate mutase reaction from empirical valence bond simulations

Ryan S Wilkins, Bjarte A Lund, Geir V Isaksen, Johan Åqvist, Bjørn O Brandsdal

Version undefined posted 20 April 2023

Posted

Apr 20, 2023

10.26434/chemrxiv-2023-gww7q

Organic Chemistry

Working Paper

Remote Electrostatic Repulsion Trigged by Excited State Antiaromaticity Relief as Origin of Photoacidity in an Organic Dye

Leandro Cid Gomes, Domenic Pace, Maria Zubiria-Ulacia, David Casanova, Thanh Vinh Nguyen, Henrik Ottosson

Version undefined posted 20 April 2023

Posted

Apr 20, 2023

10.26434/chemrxiv-2023-wps77

Theoretical and Computational Chemistry

Working Paper

Ingenious Dual Pulse Photoacoustic Tomography in Drug-Responsive Clinical Imaging Perspectives

Diyasha Sen, Arijit Bag

Version undefined posted 20 April 2023

Posted

Apr 20, 2023

10.26434/chemrxiv-2022-xmjqd-v2

Theoretical and Computational Chemistry

Working Paper

Plane waves versus correlation-consistent basis sets: A comparison of MP2 non-covalent interaction energies in the complete basis set limit

Justin Villard, Martin Peter Bircher, Ursula Rothlisberger

Version undefined posted 20 April 2023

Posted

Apr 20, 2023

10.26434/chemrxiv-2023-203z9

Materials Chemistry

Working Paper

Switching Lead for Tin in the ‘De-Leadification’ of PbHfO3: Noncubic Structure of SnHfO3

Eric Gabilondo, Ryan Newell, Rachel Broughton, Aylin Koldemir, Rainer Pottgen, Jacob Jones, Paul Maggard

Version undefined posted 20 April 2023

Posted

Apr 20, 2023

10.26434/chemrxiv-2023-ct3jj

Inorganic Chemistry

Working Paper

Formation of Highly Stable 1,2-Dicarbonyl Organic Radicals from Cyclic (Alkyl)(amino)carbenes

Solhye Choe, Hayoung Song, Hyeonjeong Choi, Seunghyuk Yoo, Jaelim Kim, Young Ho Ko, Eunsung Lee

Version undefined posted 20 April 2023

Posted

Apr 20, 2023

10.26434/chemrxiv-2023-ltb8q-v2

Materials Chemistry

Working Paper

Water-based synthesis and nitrate release properties of a ZrIV-based metal-organic framework derived from L-aspartic acid

Temitope Olabisi Abodunrin, Matous Kloda, Jan Demel, Marco Taddei

Version undefined posted 20 April 2023

Posted

Apr 20, 2023

10.26434/chemrxiv-2023-z282s

Analytical Chemistry

Working Paper

Total organic halogen (TOX) in treated wastewaters: Method development and comparison with target analysis

Chad Verwold, Chris Tremblay, Miriam Patron, Susana Y. Kimura

Version undefined posted 20 April 2023

Posted

Apr 20, 2023

10.26434/chemrxiv-2023-w0j0n

Physical Chemistry

Working Paper

Sequential bond dissociation energies of (Th(CO)x)+,x = 1-6: Quantum computational studies alternative approach. The capabilities of mass-spectrometry in the determination of molecule geometry

Adel iakubov

Version undefined posted 20 April 2023

Posted

Apr 20, 2023

10.26434/chemrxiv-2023-pxb4v-v2

Nanoscience

Working Paper

A Simple and Cost-Effective Nanopore Fabrication Platform with Microcontroller Technology

Y.M. Nuwan D.Y. Bandara, Buddini Karawdeniya, Shankar Dutt, Patrick Kluth, Antonio Tricoli

Version undefined posted 20 April 2023

Posted

Apr 20, 2023

10.26434/chemrxiv-2023-4twl8

Materials Chemistry

Working Paper

Single Quasi-1D Chains of Sb2Se3 Encapsulated Within Carbon Nanotubes

Griffin Milligan, Dmitri Cordova, Zefan Yao, Baixin Tong, Maxx Arguilla

Version undefined posted 20 April 2023

Posted

Apr 20, 2023

10.26434/chemrxiv-2023-4w336

Physical Chemistry

Working Paper

A Combined Spectroscopic and Computational Investigation on the Solvent-to-Chromophore Excited-State Proton Transfer in the 2,2’-Pyridylbenzimidazole-Methanol Complex

surajit maity, Ramesh Jarupula, saurabh khodia, Shabeeb Md.

Version undefined posted 20 April 2023

Posted

Apr 20, 2023

10.26434/chemrxiv-2023-47vhg

Physical Chemistry

Working Paper

Solvent Mediated Excited State Hydrogen Transfer in 6-Azaindole - S3,4 and 2,6-Diazaindole - S3,4 Clusters (S= H2O, NH3)

Simran Baweja, Bhavika Kalal, Prajoy Kumar Mitra, surajit Maity

Version undefined posted 20 April 2023

Posted

Apr 20, 2023

10.26434/chemrxiv-2023-qkmpc

Chemical Engineering and Industrial Chemistry

Review

Advanced microflow manipulation strategy in paper-based microfluidics towards smart analytical chemistry: A concise review

Siting Liu, Gong Chen, An Mei, Xunjie Lu, Fuyao Zhao, Zihan Li, Jiayi Wang

Version undefined posted 20 April 2023

Posted

Apr 20, 2023

10.26434/chemrxiv-2023-t422x

Catalysis

Working Paper

Assessing Utilization Boundaries for Pt-based Catalysts in an Operating PEMFC

Michal Ronovský, Lujin Pan, Malte Klingenhof, Isaac Martens, Raphael Chattot, Lukáš Fusek, Peter Kúš, Marta Mirolo, Fabio Dionigi, Harriet Burdett, Jonathan Sharman, Peter Strasser, Alex Martinez Bonastre, Jakub Drnec

Version undefined posted 20 April 2023

Posted

Apr 20, 2023

10.26434/chemrxiv-2023-5l0sj

Catalysis

Working Paper

Probing achiral benzene-1,3,5-tricarboxamide monomers as inducers of homochirality in supramolecular helical catalysts

Huanjun Kong, Yan Li, Ahmad Hammoud, Ludovic Dubreucq, Claire Troufflard, Régina Maruchenko, Laurent Bouteiller, Matthieu Raynal

Version undefined posted 20 April 2023

Posted

Apr 20, 2023

10.26434/chemrxiv-2023-n7m58

Materials Chemistry

Working Paper

Thermodynamic Stability and Anion Ordering of Perovskite Oxynitrides

Samuel Young, Jiadong Chen, Wenhao Sun, Bryan Goldsmith, Ghanshyam Pilania

Version undefined posted 20 April 2023

Posted

Apr 20, 2023

10.26434/chemrxiv-2023-d2ccz

Biological and Medicinal Chemistry

Review

Essential and fundamental surgical suture techniques for aseptic rodent surgery

Revathi R Nair, Sharabu Lokeswara Achari, Roma Sharma, Peter Thomas, Pragadeeshwara Rao R

Version undefined posted 21 April 2023

Posted

Apr 21, 2023

10.26434/chemrxiv-2023-ch7wt

Organometallic Chemistry

Working Paper

Insight into the effect of contact ion pairs on C-H bond activation for the synthesis of Ru(III)-NHC complexes: A combined experimental and computational study

Navdeep Srivastava, Nida Shahid, Amrendra K. Singh

Version undefined posted 21 April 2023

Posted

Apr 21, 2023

10.26434/chemrxiv-2023-fld0x

Inorganic Chemistry

Working Paper

Lowering the energetic landscape for negative thermal expansion in 3DL-MOFs

Lauren Macreadie, Jack Evans, Cameron Kepert, Celia Chen, Helen Maynard-Casely, Samuel Duyker, Ravichandar Babarao

Version undefined posted 21 April 2023

Posted

Apr 21, 2023

10.26434/chemrxiv-2023-d1s8w

Catalysis

Review

Practical aspects concerning catalysis with molecularly doped metals

Rosaria Ciriminna, Matteo Formenti, Mario Pagliaro, Cristina Della Pina

Version undefined posted 21 April 2023

Posted

Apr 21, 2023

10.26434/chemrxiv-2023-2g0d8

Analytical Chemistry

Working Paper

Viscosity-sensitive membrane dyes as tools to estimate the crystalline structure of lipid bilayers

Miguel Paez-Perez, Michael R. Dent, Nicholas J. Brooks, Marina K. Kuimova

Version undefined posted 21 April 2023

Posted

Apr 21, 2023

10.26434/chemrxiv-2023-nz4bt-v2

Theoretical and Computational Chemistry

Working Paper

Investigation on the Correlation of Stability, Reactivity, and Struc-tural Properties of C/C2-doped Neutral and Charged Aln (n=2-7) Clusters

RAMESH JARUPULA, surajit Maity

Version undefined posted 21 April 2023

Posted

Apr 21, 2023

10.26434/chemrxiv-2023-0d5wj

Physical Chemistry

Working Paper

Simulating fluorine K-edge resonant inelastic X-ray scattering of sulfur hexafluoride and the effect of dissociative dynamics

Ambar Banerjee, Vinícius Vaz da Cruz, Victor Ekholm, Conny Såthe, Jan-Erik Rubensson, Nina Ignatova, Faris Gel’mukhanov, Michael Odelius

Version undefined posted 21 April 2023

Posted

Apr 21, 2023

10.26434/chemrxiv-2023-865lt

Theoretical and Computational Chemistry

Working Paper

Fragments quantum descriptors in classification of bio-accumulative compounds

Bartłomiej Fliszkiewicz, Marcin Sajdak

Version undefined posted 21 April 2023

Posted

Apr 21, 2023

10.26434/chemrxiv-2022-9h79w-v2

Inorganic Chemistry

Working Paper

Coupled reaction equilibria enable the light-driven formation of metal-functionalized molecular vanadium oxides

Stefan Repp, Moritz Remmers, Alexandra Stefanie Jessica Rein, Dieter Sorsche, Luca M. Carrella, Eva Rentschler, Carsten Streb

Version undefined posted 21 April 2023

Posted

Apr 21, 2023

10.26434/chemrxiv-2023-bjr33

Organic Chemistry

Working Paper

Straightforward Pentafluorosulfanylation for Molecular Design

Tim Gatzenmeier, Yue Liu, Misato Akamatsu, Takashi Okazoe, Kyoko Nozaki

Version undefined posted 21 April 2023

Posted

Apr 21, 2023

10.26434/chemrxiv-2023-jzn11

Nanoscience

Working Paper

N-Heterocyclic Carbenes - the Design Concept for Densely Packed and Thermally Ultra-Stable Aromatic Self-Assembled Monolayers

Mateusz Wróbel, Daria Cegiełka, Andika Asyuda,, Krzysztof Kozieł, Michael Zharnikov, Piotr Cyganik

Version undefined posted 21 April 2023

Posted

Apr 21, 2023

10.26434/chemrxiv-2023-xctsg

Analytical Chemistry

Working Paper

Combined Homogeneous and Heterogeneous Hydrogenation with Parahydrogen to Yield Catalyst-Free Solutions of Hyperpolarized [1-13C]Succinate

James Eills, Román Picazo-Frutos, Dudari Burueva, Larisa Kovtunova, Marc Azagra, Irene Marco Rius, Dmitry Budker, Igor Koptyug

Version undefined posted 21 April 2023

Posted

Apr 21, 2023

10.26434/chemrxiv-2023-lvv6m

Theoretical and Computational Chemistry

Working Paper

High-Spin Blatter’s Triradicals

Rishu Khurana, Ashima Bajaj, K.R. Shamasundar, Md. Ehesan Ali

Version undefined posted 21 April 2023

Posted

Apr 21, 2023

10.26434/chemrxiv-2023-clcrj

Catalysis

Working Paper

Redox-Neutral Decarboxylative and Desulfonylative C(sp3) Trifluoromethylation: Method Development and Mechanistic Inquiry

Chris Seong, Courtney Roberts

Version undefined posted 21 April 2023

Posted

Apr 21, 2023

10.26434/chemrxiv-2023-8rgnp

Analytical Chemistry

Review

What’s the Defect? Using Mass Defects to Study Oligomerization of Membrane Proteins and Peptides in Nanodiscs with Native Mass Spectrometry

Julia Townsend, Michael Marty

Version undefined posted 21 April 2023

Posted

Apr 21, 2023

10.26434/chemrxiv-2023-s5c7s

Analytical Chemistry

Working Paper

High Throughput FTIR Analysis of Macro and Microplastics with Plate Readers

Win Cowger, Lisa Roscher, Ali Chamas, Benjamin Maurer, Lukas Gehrke, Hannah Jebens, Gunnar Gerdts, Sebastian Primpke

Version undefined posted 21 April 2023

Posted

Apr 21, 2023

10.26434/chemrxiv-2023-x88ss

Materials Science

Working Paper

Fluorosulfide La2+xSr1−xF4+xS2 with Triple-fluorite Layer Enabling Interstitial Fluoride-ion Conduction

Shintaro Tachibana, Chengchao Zhong, Kazuto Ide, Hisatsugu Yamasaki, Takeshi Tojigamori, Hidenori Miki, Takashi Saito, Takashi Kamiyama, Keiji Shimoda, Yuki Orikasa

Version undefined posted 21 April 2023

Posted

Apr 21, 2023

10.26434/chemrxiv-2023-kjrcr

Chemical Engineering and Industrial Chemistry

Working Paper

Substituting fossil-based with bio-based chemicals: The case of limonene as a greener pore expander for micellar templated silica

Umair Sultan, Katrin Städtke, Andreas Göpfert, Daniel Lemmen, Ezzeldin Metwali, Santanu Maiti, Carola Schlumberger, Tadahiro Yokosawa, Benjamin Apeleo Zubiri, Erdmann Spiecker, Nicolas Vogel, Tobias Unruh, Matthias Thommes, Alexandra Inayat

Version undefined posted 21 April 2023

Posted

Apr 21, 2023

10.26434/chemrxiv-2023-s6117

Biological and Medicinal Chemistry

Working Paper

Discovering life’s directed metabolic (sub)paths to interpret biochemical markers using the DSMN

Denise Slenter, M. Kutmon, Chris T. Evelo, Egon L. Willighagen

Version undefined posted 21 April 2023

Posted

Apr 21, 2023

10.26434/chemrxiv-2022-q1fv1-v2

Theoretical and Computational Chemistry

Review

Comparing transferability in neural network approaches and linear models for machine-learning interaction potentials

Akshay Krishna Ammothum Kandy, Kevin Rossi, Alexis Raulin-Foissac, Ga ́etan Laurens, Julien Lam

Version undefined posted 21 April 2023

Posted

Apr 21, 2023

10.26434/chemrxiv-2022-r9n57-v3

Organic Chemistry

Working Paper

Sensitizer-free photochemical regeneration of benzimidazoline organohydride

Ryosuke Matsubara, Tatsuhiro Harada, Weibin Xie, Tatsushi Yabuta, Jiasheng Xu, Masahiko Hayashi

Version undefined posted 21 April 2023

Posted

Apr 21, 2023

10.26434/chemrxiv-2023-1ngg4

Catalysis

Working Paper

Styrene Aziridination with [Co^III(TAML^red)]– in Water; Understanding and Preventing Epoxidation via Nitrene Hydrolysis

Eva J. Meeus, Max T.G.M. Derks, Nicolaas P. van Leest, Caroline J. Verhoef, Jana Roithova, Joost N. H. Reek, Bas de Bruin

Version undefined posted 21 April 2023

Posted

Apr 21, 2023

10.26434/chemrxiv-2022-0rw6q-v2

Energy

Working Paper

Scalable all-inorganic halide perovskite photoanodes with >100 h operational stability containing Earth-abundant materials

Matyas Daboczi, Junyi Cui, Filipp Temerov, Salvador Eslava

Version undefined posted 21 April 2023

Posted

Apr 21, 2023

10.26434/chemrxiv-2023-cl4m5

Analytical Chemistry

Working Paper

DFT studies of proton transfer of 2, 4-dihydroxybenzoic acid derivatives

Chelsea Bridgmohan, Lichang Wang

Version undefined posted 21 April 2023

Posted

Apr 21, 2023

10.26434/chemrxiv-2023-3wmtp

Biological and Medicinal Chemistry

Working Paper

Antibody-based Imaging of Bioreductive Prodrug Release in Hypoxia

Cagla Tosun, Maxim Mallerman, Antoine Wallabregue, Sarah Phillips, Claire Edwards, Stuart Conway, Ester Hammond

Version undefined posted 21 April 2023

Posted

Apr 21, 2023

10.26434/chemrxiv-2023-9n5s0-v2

Materials Chemistry

Working Paper

Band Gap Tuning Through Cation and Halide Alloying in Mechanochemical Synthesized Cs3(Sb1-xBix)2Br9 and Cs3Sb2(I1-xBrx)9 Solid Solutions

Lorenzo Malavasi, Pietro Galinetto, Benedetta Albini, Giulia Giovilli, Marco Moroni, Edoardo Mosconi, Filippo De Angelis, Waldemar Kaiser, Virginia Grisci

Version undefined posted 21 April 2023

Posted

Apr 21, 2023

10.26434/chemrxiv-2023-62vzx

Materials Science

Working Paper

Agave Sisalana for distributed production of absorbent media for menstrual pads in semi-arid regions

Anton Molina, Anesta Kothari, Alex Odundo, Manu Prakash

Version undefined posted 21 April 2023

Posted

Apr 21, 2023

10.26434/chemrxiv-2023-p40cc

Analytical Chemistry

Working Paper

High throughput proteomics enabled by a fully automated dual-column liquid chromatography system coupled with mass spectrometry

Liang Chen, Ziwei Zhang, Yu Gao

Version undefined posted 21 April 2023

Posted

Apr 21, 2023

10.26434/chemrxiv-2023-8lnlk

Theoretical and Computational Chemistry

Working Paper

Covalent adduct formation as strategy for efficient CO2 fixation in crotonyl-CoA carboxylases/reductases

Rodrigo Recabarren, Matthias Tinzl, David Saez, Aharon Gomez, Tobias Erb, Esteban Vöhringer-Martinez

Version undefined posted 21 April 2023

Posted

Apr 21, 2023

10.26434/chemrxiv-2022-j8nwb-v2

Biological and Medicinal Chemistry

Working Paper

Pharmacology and Therapeutic Potential of Benzothiazole Analogues for Cocaine Use Disorder

Comfort A. Boateng, Ashley N. Nilson, Rebekah Placide, Mimi L. Pham, Franziska M. Jakobs, Noelia Boldizsar, Scot McIntosh, Leia S. Stallings, Ivana V. Korankyi, Shreya Kelshikar, Nisha Shah, Diandra Panasis, Abigail Muccilli, Maria Ladik, Brianna Maslonka, Connor McBride, Moises Ximello Sanchez, Ebrar Akca, Mohammad Alkhatib, Julianna Saez, Catherine Nguyen, Emily Kurtyan, Jacquelyn DePierro, Raymond Crowthers, Dylan Brunt, Alessandro Bonifazi, Amy H. Newman, Rana Rais, Barbara S. Slusher, R. Benjamin Free, David R. Sibley, Kent D. Stewart, Chun Wu, Scott E. Hemby, Thomas M. Keck

Version undefined posted 21 April 2023

Posted

Apr 21, 2023

10.26434/chemrxiv-2022-1vmjt-v2

Earth, Space, and Environmental Chemistry

Working Paper

Liquid-liquid phase separation and viscosity in biomass burning organic aerosol and climatic impacts

Florence K. A. Gregson, Nealan G. A. Gerrebos, Meredith Schervish, Sepehr Nikkho, Elijah G. Schnitzler, Carley Schwartz, Christopher Carlsten, Jonathan P. D. Abbatt, Saeid Kamal, Manabu Shiraiwa, Allan K. Bertram

Version undefined posted 21 April 2023

Posted

Apr 21, 2023

10.26434/chemrxiv-2023-bjp79

Biological and Medicinal Chemistry

Working Paper

Leveraging Ligand Affinity and Properties: Discovery of Novel Benzamide-Type Cereblon Binders for the Design of PROTACs

Christian Steinebach, Izidor Sosič, Aleša Bricelj, Arunima Murgai, Luca Bischof, Yuen Lam Dora Ng, Christopher Heim, Samuel Maiwald, Matic Proj, Rabea Voget, Felix Feller, Janez Košmrlj, Annika Schmidt, Patricia Lemnitzer, Finn K. Hansen, Michael Gütschow, Jan Krönke, Marcus D. Hartmann

Version undefined posted 21 April 2023

Posted

Apr 21, 2023

10.26434/chemrxiv-2023-zshqp

Biological and Medicinal Chemistry

Working Paper

Optimized design and protocols eliminate power density gap between microbial fuel cells at different scales

Nastaran Khodaparastasgarabad, Jayesh Sonowane, Lingling Gong, Linlin Liu, Jesse Greener

Version undefined posted 21 April 2023

Posted

Apr 21, 2023

10.26434/chemrxiv-2023-g5brl

Analytical Chemistry

Working Paper

Inkjet Printed CNT-Antibody Bioink for Detecting HBV Surface Antigen

Feng Yuan, Wei Wong

Version undefined posted 24 April 2023

Posted

Apr 24, 2023

10.26434/chemrxiv-2023-md4ww

Analytical Chemistry

Working Paper

Umbrella-like helical structure of alpha-synuclein at the air-water interface observed with experimental and theoretical sum frequency generation spectroscopy

Kris Strunge, Tucker Burgin, Thaddeus Golbek, Steven Roeters, Jim Pfaendtner, Tobias Weidner

Version undefined posted 24 April 2023

Posted

Apr 24, 2023

10.26434/chemrxiv-2023-lzc04

Theoretical and Computational Chemistry

Working Paper

Efficient automatic construction of atom-economical QM regions with point-charge variation analysis

Felix Brandt, Christoph Jacob

Version undefined posted 24 April 2023

Posted

Apr 24, 2023

10.26434/chemrxiv-2023-4p00l-v2

Energy

Working Paper

Effect of FEC electrolyte additive on the electrochemical performance of nickel-rich NCM ternary cathode

Shengxian She, Yangfan Zhou, Zijian Hong, Yuhui Huang, Yongjun Wu

Version undefined posted 24 April 2023

Posted

Apr 24, 2023

10.26434/chemrxiv-2023-v3rx4-v2

Inorganic Chemistry

Working Paper

Magnesium(I) Reduction of Aluminum(III) Hydride Complexes: Generation of Mixed Valence Aluminum (AlI/Al0) Hydride Cluster Compounds, [Al6H8(NR3)2{Mg(-diketiminate)}4]

Sneha Mullassery, K. Yuvaraj, Deepak Dange, Dafydd Jones, Iker del Rosal, Ross Piltz, Alison Edwards, Laurent Maron, Cameron Jones

Version undefined posted 24 April 2023

Posted

Apr 24, 2023

10.26434/chemrxiv-2023-l84np-v2

Organic Chemistry

Working Paper

Stereoselective Two-Carbon Ring Expansion of Allylic Amines via Electronic Control of Palladium-Promoted Equilibria

Jonathan Knowles, Charles Mikan, Aidan Matthews, Daniel Harris, Charlotte McIvor, Paul Waddell, Mark Sims

Version undefined posted 24 April 2023

Posted

Apr 24, 2023

10.26434/chemrxiv-2023-5l255-v2

Energy

Working Paper

Role of Cyclopentyl methyl ether co-solvent in Improving SEI layer stability in Hard Carbon Anode for Sodium-ion Batteries

Nagmani ., Dhrubajyoti Das, Sreeraj Puravankara

Version undefined posted 24 April 2023

Posted

Apr 24, 2023

10.26434/chemrxiv-2023-z1hq1

Organometallic Chemistry

Working Paper

Insights into the Mechanism and Regioselectivity of Palladium-Catalyzed Arylation of α,β-Unsaturated Ketones

Jinbo Luo, Xiaoxi Su, Zhizheng Chen, Shuanglin Qu

Version undefined posted 24 April 2023

Posted

Apr 24, 2023

10.26434/chemrxiv-2023-97kbq

Earth, Space, and Environmental Chemistry

Working Paper

Source to taps investigation of natural organic matter in non-disinfected drinking water distribution systems

Marco Gabrielli, Fabio Pulcini, Giacomo Barbesti, Manuela Antonelli

Version undefined posted 24 April 2023

Posted

Apr 24, 2023

10.26434/chemrxiv-2023-9w64x

Biological and Medicinal Chemistry

Working Paper

Inhibitors of the Elastase LasB for the treatment of Pseudomonas aeruginosa lung infections

Jelena Konstantinovic, Andreas M. Kany, Alaa Alhayek, Ahmed S. Abdelsamie, Asfandyar Sikandar, Katrin Voos, Yiwen Yao, Anastasia Andreas, Roya Shafiei, Brigitta Loretz, Esther Schönauer, Robert Bals, Hans Brandstetter, Rolf W. Hartmann, Christian Ducho, Claus-Michael Lehr, Christoph Beisswenger, Rolf Müller, Katharina Rox, Jörg Haupenthal, Anna Katharina Herta Hirsch

Version undefined posted 24 April 2023

Posted

Apr 24, 2023

10.26434/chemrxiv-2023-bszcb

Organic Chemistry

Working Paper

Redox-Click Chemistry for Disulfide Formation from Thiols

Hengzhao Li, Mengqi Peng, Junyu Li, Hainam Do, Ke Ni, Minlong Wang, Zhankui Yuan, Lijun Wang, Tianxiao Zhao, Xiaohe Zhang, Yixuan Li, Ran Wang, Pengjie Wang, Xiaoxu Zhang, Ting Gao, Shoujuan Yu, Kangjia Qiao, Dongjie Li, Fazheng Ren, Jie An

Version undefined posted 24 April 2023

Posted

Apr 24, 2023

10.26434/chemrxiv-2023-s3mv7

Organic Chemistry

Working Paper

b,b-Directly Linked Porphyrin Rings: Synthesis, Photophysical Properties and Fullerene Binding

Qiang Chen, Amber Thompson, Kirsten Christensen, Peter Horton, Simon Coles, Harry Anderson

Version undefined posted 24 April 2023

Posted

Apr 24, 2023

10.26434/chemrxiv-2023-wsrp7

Catalysis

Working Paper

Synthesis of α-tertiary primary amines and 1,2-amino alcohols from vinyl azides by light induced denitrogenative alkylarylation/dialkylation

Wei Shu, Sifan Li, Hai-Wu Du, Paul W. Davies

Version undefined posted 24 April 2023

Posted

Apr 24, 2023

10.26434/chemrxiv-2023-z1fq5

Energy

Working Paper

AL4GAP: Active Learning Workflow for generating DFT-SCAN Accurate Machine-Learning Potentials for Combinatorial Molten Salt Mixtures

Jicheng Guo, Vanessa Woo, David Andersson, Nathaniel Hoyt, Mark Williamson, Ian Foster, Chris Benmore, Nicholas Jackson, Ganesh Sivaraman

Version undefined posted 24 April 2023

Posted

Apr 24, 2023

10.26434/chemrxiv-2023-wzv3q

Catalysis

Working Paper

Supramolecular Enhancement of Electrochemical Nitrate Reduction Catalyzed by Cobalt Porphyrin Organic Cages for Ammonia Electrosynthesis in Water

Lun An, Mina Narouz, Peter Smith, Patricia De La Torre, Christopher Chang

Version undefined posted 24 April 2023

Posted

Apr 24, 2023

10.26434/chemrxiv-2022-09q8t-v2

Earth, Space, and Environmental Chemistry

Working Paper

Nonenzymatic anaerobic ammonium oxidation through a hydrazine intermediate

Daoping He, Kiyohiro Adachi, Daisuke Hashizume, ryuhei nakamura

Version undefined posted 24 April 2023

Posted

Apr 24, 2023

10.26434/chemrxiv-2023-rjkf6

Analytical Chemistry

Working Paper

Highly Stable Bio-templated InP/ZnSe/ZnS Quantum Dots for Specific Monitoring of Bacterial Membrane Proteins

Hanie Yousefi, Laxmi Kishore Sagar, Armin Geraili, Dingran Chang, F. Pelayo García de Arquer, Connor D. Flynn, Seungjin Lee, Edward H. Sargent, Shana O. Kelley

Version undefined posted 24 April 2023

Posted

Apr 24, 2023

10.26434/chemrxiv-2023-155nf

Theoretical and Computational Chemistry

Working Paper

PBCNet：Computing Relative Binding Affinity of Ligands to a Receptor Based on a Pairwise Binding Comparison Network for Lead Optimization

Jie Yu, Zhaojun Li, Geng Chen, Xiangtai Kong, Jie Hu, Dingyan Wang, Duanhua Cao, Yanbei Li, Xiaohong Liu, Gang Wang, Hualiang Jiang, Xutong Li, Xiaomin Luo, Mingyue Zheng

Version undefined posted 24 April 2023

Posted

Apr 24, 2023

10.26434/chemrxiv-2023-tbmtf

Polymer Science

Working Paper

Modification of 3D-printed PLA structures using Photo-iniferter RAFT Polymerization: Toward on-demand antimicrobial water filters

Anne-Catherine Lehnen, Sebastian Hanke, Matthias Schneider, Charlotte Radelof, Joana Perestrelo, Stefan Reinicke, Martin Reifarth, Andreas Taubert, Katja M. Arndt, Matthias Hartlieb

Version undefined posted 24 April 2023

Posted

Apr 24, 2023

10.26434/chemrxiv-2023-fgrbd

Analytical Chemistry

Working Paper

Point-of-care applicable metabotyping using biofluid-specific electrospun MetaSAMP®s directly amenable to ambient ionization mass spectrometry

Margot De Spiegeleer, Vera Plekhova, Jozefien Geltmeyer, Ella Schoolaert, Beata Pomian, Varoon Singh, Kathleen Wijnant, Kimberly Dewindt, Volter Paukku, Alexander De Loof, Inge Gies, Nathalie Michels, Stefaan De Henauw, Marilyn De Graeve, Karen De Clerck, Lynn Vanhaecke

Version undefined posted 24 April 2023

Posted

Apr 24, 2023

10.26434/chemrxiv-2023-lthxl-v2

Catalysis

Working Paper

Selective oxidation of methane to methanol over Au/H-MOR

Wangyang Wang, Wei Zhou, Yuchen Tang, Weicheng Cao, Scott R. Docherty, Fangwei Wu, Kang Cheng, Qinghong Zhang, Christophe Copéret, Ye Wang

Version undefined posted 24 April 2023

Posted

Apr 24, 2023

10.26434/chemrxiv-2023-q4bfm-v2

Materials Science

Working Paper

UTILE-Gen: Automated Image Analysis in Nanoscience Using Synthetic Dataset Generator and Deep Learning

André Colliard-Granero, Jenia Jitsev, Michael Eikerling, Kourosh Malek, Mohammad J. Eslamibidgoli

Version undefined posted 24 April 2023

Posted

Apr 24, 2023

10.26434/chemrxiv-2023-rwn79

Materials Chemistry

Working Paper

Discovery of Non-Classical Self-Assembly in Janus Particle-Based Surfactants and the Field-Triggered Breakdown of Surface Activity and Amphiphilic Properties

Cornelia Lanz, Yasar Krysiak, Xu Liu, Manuel Hohgardt, Peter Jomo Walla, Sebastian Polarz

Version undefined posted 24 April 2023

Posted

Apr 24, 2023

10.26434/chemrxiv-2023-p8mb4

Theoretical and Computational Chemistry

Working Paper

Mapping the Frontier Orbital Energies of Imidazolium-based Cations Using Machine Learning

Pratik Dhakal, Wyatt Gassaway, Jindal Shah

Version undefined posted 24 April 2023

Posted

Apr 24, 2023

10.26434/chemrxiv-2023-jg5l5

Nanoscience

Working Paper

Microbubbles as Self-Propelling Motors

Palash Dhara, Niyati Shah, Arnab Maiti, Md Moinuddin, Kaustubh Rane, Krishna Kanti Dey

Version undefined posted 24 April 2023

Posted

Apr 24, 2023

10.26434/chemrxiv-2023-sd1l1

Theoretical and Computational Chemistry

Working Paper

Rotational transitions of COH+ and He: New interaction potential, bound states, scattering and pressure broadening cross-sections

Ritika ., Apoorv Kushwaha, T. J. Dhilip Kumar

Version undefined posted 24 April 2023

Posted

Apr 24, 2023

10.26434/chemrxiv-2023-svc4t

Inorganic Chemistry

Working Paper

Coordinatively Unsaturated Metallates of Cobalt(II), Nickel(II), and Zinc(II) Gated by a Rigid and Narrow Void

Christopher Hastings, Lucy Huffman, Chandan Tiwari, Jolaine Galindo Betancourth, William Brennessel, Brandon Barnett

Version undefined posted 24 April 2023

Posted

Apr 24, 2023

10.26434/chemrxiv-2023-v55b5

Catalysis

Working Paper

Enantioselective NiH-Catalyzed Syn-Hydrometalative Cyclization of Alkyne-tethered Ketoamides to α-Hydroxy-γ-Lactams

Hai-Xiang Zeng, Xiao-Wen Zhang, Qi-Yang Li, Wen-Bo Liu

Version undefined posted 24 April 2023

Posted

Apr 24, 2023

10.26434/chemrxiv-2023-f5mcr

Catalysis

Working Paper

Copper Phosphinate Complexes as Molecular Precursors for Ethanol Dehydrogenation Catalysts

Tomas Pokorny, Iaroslav Doroshenko, Petr Machac, Lucie Simonikova, Zdenek Moravec, Jiri Pinkas, Ales Styskalik

Version undefined posted 24 April 2023

Posted

Apr 24, 2023

10.26434/chemrxiv-2023-bkcrr

Chemical Education

Working Paper

Recital Vector Dot Operations for Chemistry Students

Jixin Chen

Version undefined posted 25 April 2023

Posted

Apr 25, 2023

10.26434/chemrxiv-2023-55c68

Nanoscience

Review

A tutorial mini-review on nanoporous carbons from biosourced building blocks: ordered hierarchical nanoarchitectures through benign methodologies

Laszlo Szabo, Wim Thielemans, Jin Won Seo, Frank Buysschaert, Dionysios D. Dionysiou, Veerle Vandeginste

Version undefined posted 25 April 2023

Posted

Apr 25, 2023

10.26434/chemrxiv-2023-nrhcf

Organic Chemistry

Working Paper

Mechanochemistry-Amended Barbier Reaction as an Expedient Alternative to Grignard Synthesis

Jagadeesh Varma Nallaparaju, Tatsiana Nikonovich, Tatsiana Jarg, Danylo Merzhyievskyi, Riina Aav, Dzmitry Kananovich

Version undefined posted 25 April 2023

Posted

Apr 25, 2023

10.26434/chemrxiv-2023-3dx4c-v2

Chemical Engineering and Industrial Chemistry

Working Paper

Inverse design of metal-organic frameworks for direct air capture of CO2 via deep reinforcement learning

Hyunsoo Park, Sauradeep Majumdar, Xiaoqi Zhang, Jihan Kim, Berend Smit

Version undefined posted 25 April 2023

Posted

Apr 25, 2023

10.26434/chemrxiv-2023-71mjq-v2

Agriculture and Food Chemistry

Working Paper

A Functionalizable Analog of the Yariv Reagent for AGP Imaging using Fluorescence Microscopy

Sebastian Rueda, Tyler McCubbin, Meg Shieh, Raghuraj Hoshing, David Braun, Amit Basu

Version undefined posted 25 April 2023

Posted

Apr 25, 2023

10.26434/chemrxiv-2023-s2mm9-v2

Materials Chemistry

Working Paper

Halogen Bonding to Carbon: a Directional Interaction for the Reliable Design of Supramolecular Architectures Based on Non-derivatized Aromatic Carbon Systems

Jogirdas Vainauskas, Tristan Borchers, Mihails Arhangelskis, Laura McCormick, Toni Spilfogel, Ehsan Hamzehpoor, Filip Topic, Simon Coles, Dmitrii Perepichka, Christopher Barrett, Tomislav Friscic

Version undefined posted 25 April 2023

Posted

Apr 25, 2023

10.26434/chemrxiv-2023-wnhrf

Catalysis

Working Paper

Elucidating the reaction pathway of glucose electrooxidation to its valuable products: the Influence of mass transport and electrode potential on the product distribution

Matthias Arenz, Nicolas Schlegel, Alexander Bagger, Jan Rossmeisl

Version undefined posted 25 April 2023

Posted

Apr 25, 2023

10.26434/chemrxiv-2023-5ml1l

Polymer Science

Working Paper

Sequence Patterning, Topology, and Morphology in Single-chain Nanoparticles: Insights from Graph Theory and Machine Learning

Roshan Patel, Sophia Colmenares, Michael Webb

Version undefined posted 25 April 2023

Posted

Apr 25, 2023

10.26434/chemrxiv-2023-ss7f4-v2

Nanoscience

Working Paper

Concerted local and nonlocal effects on tip-enhanced nonlinear plasmonics

Shota Takahashi, Atsunori Sakurai, Tatsuto Mochizuki, Toshiki Sugimoto

Version undefined posted 25 April 2023

Posted

Apr 25, 2023

10.26434/chemrxiv-2023-7phst-v2

Catalysis

Working Paper

Mechanism of Particle-Mediated Inhibition of Demetalation for Single-Atom Catalytic Sites in Acidic Electrochemical Environments

Yu-Cheng Wang, Xiao-bing Gao, Wei Cheng Xu, Huan Huang, Kuang-min Zhao, Hong Ye, Zhiyou Zhou, Nan-Feng Zheng, Shigang Sun

Version undefined posted 25 April 2023

Posted

Apr 25, 2023

10.26434/chemrxiv-2023-cfqdg-v3

Theoretical and Computational Chemistry

Working Paper

Electronic Couplings for Singlet Fission Processes Based on The Fragment Particle-Hole Densities

Yu-Chen Wang, Shishi Feng, Yi Kong, Xunkun Huang, WanZhen Liang, Yi Zhao

Version undefined posted 25 April 2023

Posted

Apr 25, 2023

10.26434/chemrxiv-2023-42rq1-v2

Analytical Chemistry

Working Paper

Screen printed carbon nanotube chemiresistive pH sensor on paper-based microfluidics

Rahul Sharma, Amit Patel

Version undefined posted 25 April 2023

Posted

Apr 25, 2023

10.26434/chemrxiv-2023-j51kq

Biological and Medicinal Chemistry

Review

Recent Advances in Graphene-Based Electrical Glucose Monitoring

Zihan Li, Siting Liu

Version undefined posted 25 April 2023

Posted

Apr 25, 2023

10.26434/chemrxiv-2023-vpsmr

Analytical Chemistry

Working Paper

A Wearable Electrochemical Biosensor for Lactate Monitoring in Sweat

Mohammed Hassan Ali, Ahmed Tariq Mahmoud, Karim Hisham Abdullah

Version undefined posted 25 April 2023

Posted

Apr 25, 2023

10.26434/chemrxiv-2023-kqqtt

Physical Chemistry

Working Paper

Computational Investigations of the Water Structure at α-Al2O3(0001)-Water Interfaces

Xiaoliu Zhang, Christopher Arges, Revati Kumar

Version undefined posted 25 April 2023

Posted

Apr 25, 2023

10.26434/chemrxiv-2023-11691

Biological and Medicinal Chemistry

Working Paper

New star-shaped ligands generated by evolutionary fitting the Omicron spike inner-cavity

julio coll

Version undefined posted 25 April 2023

Posted

Apr 25, 2023

10.26434/chemrxiv-2023-v8gqj

Organic Chemistry

Working Paper

Sublimation Thermodynamics of 5,10,15,20–Tetraphenyl-21-X, 23-Y-Heteroporphyrins (X=O or S; Y= N or S). The Molecular structure of 5,10,15,20-Tetraphenyl-21-thiaporphyrin

Ilya Kuzmin, Sergey Shlykov, Alexander Krasnov, Svetlana Pukhovskaya, Sergey Syrbu, Yulia Ivanova

Version undefined posted 25 April 2023

Posted

Apr 25, 2023

10.26434/chemrxiv-2023-g56rp

Chemical Education

Working Paper

How Effective Are Indicators for Individuals with Colour Vision Deficiency?

Nicholas J. Roberts, Toren Hynes, Devon Stacey, Jennifer L. MacDonald

Version undefined posted 25 April 2023

Posted

Apr 25, 2023

10.26434/chemrxiv-2023-6g77r

Materials Chemistry

Working Paper

Preparation of Resilient Organic Electrochemical Transistors Based on Blend Films with Flexible Crosslinkers

Shuhei Kindaichi, Ryosuke Matsubara, Atsushi Kubono, Shunsuke Yamamoto, Masaya Mitsuishi

Version undefined posted 25 April 2023

Posted

Apr 25, 2023

10.26434/chemrxiv-2023-zztqm

Materials Chemistry

Working Paper

Interfacial bonding between a crystalline metal-organic framework and an inorganic glass

Celia Castillo, Ashleigh Chester, Ronan P. Cosquer, Adam Sapnik, Lucia Corti, Roman Sajzew, Bruno Poletto Rodrigues, Georgina Robertson, Daniel Irving, Lauren McHugh, Lothar Wondraczek, Frédéric Blanc, David A. Keen, Thomas D Bennett

Version undefined posted 25 April 2023

Posted

Apr 25, 2023

10.26434/chemrxiv-2023-4czjx

Physical Chemistry

Working Paper

LabInform ELN: A lightweight and flexible electronic laboratory notebook for academic research based on the open-source software DokuWiki

Mirjam Schröder, Till Biskup

Version undefined posted 26 April 2023

Posted

Apr 26, 2023

10.26434/chemrxiv-2023-2tvct

Chemical Engineering and Industrial Chemistry

Working Paper

A Robust Framework for Generating Adsorption Isotherms to Screen Materials for Carbon Capture

Elias Moubarak, Seyed Mohamad Moosavi, Charithea Charalambous, Susana Garcia, Berend Smit

Version undefined posted 26 April 2023

Posted

Apr 26, 2023

10.26434/chemrxiv-2023-hd568

Biological and Medicinal Chemistry

Working Paper

Lipophilic modification of Salirasib modulate the antiproliferative and antimigratory activity.

María Sol Ballari, Exequiel O. J. Porta, Evelyn Arel Zalazar, Carla M. Borini Etichetti, José M. Padrón, Javier Girardini, Guillermo R. Labadie

Version undefined posted 26 April 2023

Posted

Apr 26, 2023

10.26434/chemrxiv-2021-gkff1-v2

Catalysis

Working Paper

Low-temperature electrochemical ammonia synthesis: measurement reliability and comparison to Haber-Bosch in terms of energy efficiency

Fateme Rezai, Søren Læsaa, Nihat Ege Sahin, Jacopo Catalano, Emil Dražević

Version undefined posted 26 April 2023

Posted

Apr 26, 2023

10.26434/chemrxiv-2022-mw2lr-v4

Materials Science

Working Paper

Hydrogen Generation by Hydrolysis of Magnesium Hydride in Organic Acids Solutions

Mykhaylo Lototskyy, Moegamat Wafeeq Davids, Tshepo Kgokane Sekgobela, Artem Arbuzov, Sergey Mozhzhukhin, Yongyang Zhu, Renheng Tang, Boris Tarasov

Version undefined posted 26 April 2023

Posted

Apr 26, 2023

10.26434/chemrxiv-2023-s6mp3

Catalysis

Working Paper

Oxa-TriQuinoline: A New Entry to Aza-Oxa-Crown Architectures

Naoya Kumagai, Toi Kobayashi

Version undefined posted 26 April 2023

Posted

Apr 26, 2023

10.26434/chemrxiv-2023-hl2vr

Energy

Working Paper

Techno-economic analysis of a CO2 direct air capture-cooling tower hybrid process at a geothermal facility

Fabian Rosner, Alexandre Schamberger, Hanna Breunig

Version undefined posted 26 April 2023

Posted

Apr 26, 2023

10.26434/chemrxiv-2023-whjvj

Materials Science

Working Paper

CO2 permeation through fusion-bonded epoxy coating in humid environments

Hossein Zargarnezhad, Kashif Mairaj Deen, Dennis Wong, C. N. Catherine Lam, Edouard Asselin

Version undefined posted 26 April 2023

Posted

Apr 26, 2023

10.26434/chemrxiv-2023-mv05n

Nanoscience

Working Paper

Time-resolved in-situ nanoparticle size evolution during magnetron sputtering onto liquids

Pinar Eneren, Anastasiya Sergievskaya, Yunus Tansu AKSOY, Polona Umek, Stephanos Konstantinidis, Maria Rosaria Vetrano

Version undefined posted 26 April 2023

Posted

Apr 26, 2023

10.26434/chemrxiv-2023-tv7rp

Catalysis

Working Paper

Multiplexed deconvolution of enzyme function in a PLP-dependent protein family

Anna Zmich, Lydia Perkins, Craig Bingman, Justin Acheson, Andrew Buller

Version undefined posted 26 April 2023

Posted

Apr 26, 2023

10.26434/chemrxiv-2023-xrs1z

Physical Chemistry

Working Paper

Quantum Zeno Effect: Irreversible and Quantum Thermodynamic considerations

Umberto Lucia

Version undefined posted 26 April 2023

Posted

Apr 26, 2023

10.26434/chemrxiv-2023-zms13

Biological and Medicinal Chemistry

Working Paper

Nanodroplet-based reagent delivery into water-in-fluorinated-oil droplets

Bo Zhu, Zhe Du, Yancen Dai, Tetsuya Kitguchi, Sebastian Behrens, Burckhard Seelig

Version undefined posted 26 April 2023

Posted

Apr 26, 2023

10.26434/chemrxiv-2023-mkw7h-v2

Catalysis

Working Paper

The engineered hexosaminidase TtOGA-D120N is an efficient O-/N-/S-glycoligase that also catalyzes formation and release of oxazoline donors for cascade syntheses with glycosynthases or transglycosylases

Agnes Beenfeldt Petersen, Seyed Hossein Mirbarati, Birte Svensson, Jens Ø Duus, David Teze

Version undefined posted 26 April 2023

Posted

Apr 26, 2023

10.26434/chemrxiv-2023-h7r0c

Organic Chemistry

Working Paper

1,2-Redox Transpositions of Tertiary Amides

Benjamin Shennan, Sergio Sánchez Alonso, Darren Dixon

Version undefined posted 26 April 2023

Posted

Apr 26, 2023

10.26434/chemrxiv-2023-rchb2

Biological and Medicinal Chemistry

Working Paper

Enzymatic Synthesis of L-Methionine Analogues and Application in a Methyltransferase Catalysed Alkylation Cascade

Michael Mohr, Raspudin Saleem-Batcha, Nicolas Cornelissen, Jennifer Andexer

Version undefined posted 26 April 2023

Posted

Apr 26, 2023

10.26434/chemrxiv-2023-jk4h5

Analytical Chemistry

Working Paper

Inferring the nominal molecular mass of an analyte from its electron ionization mass spectrum

Arun Moorthy, Anthony Kearsley, William Mallard, William Wallace, Stephen Stein

Version undefined posted 26 April 2023

Posted

Apr 26, 2023

10.26434/chemrxiv-2023-wpff0

Materials Chemistry

Working Paper

Resolving the structural complexity of gamma-Al2O3: the nature of vacancy ordering and the structure of complex antiphase boundaries

Libor Kovarik, Mark Bowden, Konstantin Khivantsev, Ja Hun Kwak, Janos Szanyi

Version undefined posted 26 April 2023

Posted

Apr 26, 2023

10.26434/chemrxiv-2023-dcch9

Catalysis

Working Paper

Substrate effect on the structure and properties of Cu clusters supported on ZnO

Chasity Love-Nkansah, Peshala Jayamaha, Lichang Wang

Version undefined posted 26 April 2023

Posted

Apr 26, 2023

10.26434/chemrxiv-2023-s27dw

Physical Chemistry

Working Paper

Triplet-Sensitized Bidirectional Isomerization of Bridged Azobenzene

Jussi Isokuortti, Thomas Griebenow, Jan-Simon von Glasenapp, Tim Raeker, Mihail A. Filatov, Timo Laaksonen, Rainer Herges, Nikita A. Durandin

Version undefined posted 26 April 2023

Posted

Apr 26, 2023

10.26434/chemrxiv-2023-nq0w0

Physical Chemistry

Working Paper

Zero- to Low-field Relaxometry of Chemical and Biological Fluids

Seyma Alcicek, Piotr Put, Adam Kubrak, Fatih Celal Alcicek, Danila Barskiy, Stefan Gloeggler, Jakub Dybas, Szymon Pustelny

Version undefined posted 26 April 2023

Posted

Apr 26, 2023

10.26434/chemrxiv-2023-rsb4t

Polymer Science

Working Paper

Solvent-Free Chemical Recycling of Polymers made by ATRP and RAFT polymerization: High-Yielding Depolymerization at Low Temperatures

Richard Whitfield, Glen Jones, Nghia Truong, Lewis Manring, Athina Anastasaki

Version undefined posted 26 April 2023

Posted

Apr 26, 2023

10.26434/chemrxiv-2023-sc9qp

Energy

Working Paper

Ageing of High Energy Density Automotive Li-ion Batteries: The Effect of Temperature and State-of-Charge

Anastasiia Mikheenkova, Alexander J. Smith, Kristian B. Frenander, Yonas Tesfamhret, Niladri Roy Chowdhury, Cheuk-Wai Tai, Torbjörn Thiringer, Rakel Wreland Lindström, Maria Hahlin, Matthew J. Lacey

Version undefined posted 26 April 2023

Posted

Apr 26, 2023

10.26434/chemrxiv-2023-n4cd9

Physical Chemistry

Review

Memory unlocks the future of biomolecular dynamics: Transformative tools to uncover physical insights accurately and efficiently

Anthony Dominic III, Siqin Cao, Andres Montoya-Castillo, Xuhui Huang

Version undefined posted 27 April 2023

Posted

Apr 27, 2023

10.26434/chemrxiv-2023-920jj-v2

Theoretical and Computational Chemistry

Working Paper

EVOLVE: An Evolutionary Toolbox for the Design of Peptides and Proteins

Nicholas J. Browning, Marta A.S. Perez, Elizabeth Brunk, Ursula Rothlisberger

Version undefined posted 27 April 2023

Posted

Apr 27, 2023

10.26434/chemrxiv-2023-gb366

Materials Chemistry

Working Paper

Neutron Diffraction and DFT Studies of Oxygen Defect and Transport in Higher-Order Ruddlesden-Popper Phase Materials

Mudasir Yatoo, Ieuan Seymour, Stephen Skinner

Version undefined posted 27 April 2023

Posted

Apr 27, 2023

10.26434/chemrxiv-2023-qzf96

Organic Chemistry

Working Paper

Design rules for optimization of photophysical and kinetic properties of azoarene photoswitches

Daniel Adrion, Steven Lopez

Version undefined posted 27 April 2023

Posted

Apr 27, 2023

10.26434/chemrxiv-2023-gz995

Physical Chemistry

Working Paper

Cation Coordination Polyhedra Lead to Multiple Lengthscale Organization in Aqueous Electrolytes

Yihui Wei, Emily Nienhuis, Sebastian Mergelsberg, Trent Graham, Qing Guo, Gregory Schenter, Carolyn Pearce, Aurora Clark

Version undefined posted 27 April 2023

Posted

Apr 27, 2023

10.26434/chemrxiv-2023-r4x57

Theoretical and Computational Chemistry

Working Paper

Smooth Things Come in Threes: A Diabatic Surrogate Model for Conical Intersection Optimization

Ignacio Fdez. Galván, Roland Lindh

Version undefined posted 27 April 2023

Posted

Apr 27, 2023

10.26434/chemrxiv-2023-2cl67-v2

Analytical Chemistry

Working Paper

Thermofluorimetric Analysis (TFA) using Probes with Flexible Spacers: Application to Direct Antibody Sensing and to Antibody-Oligonucleotide (AbO) Conjugate Valency Monitoring

Amanda S.N. Kurian, Asanka Gurukandure, Igor Dovgan, Sergii Kolodych, Christopher J. Easley

Version undefined posted 27 April 2023

Posted

Apr 27, 2023

10.26434/chemrxiv-2023-lm9td-v2

Organic Chemistry

Working Paper

Leveraging the persistent radical effect in the synthesis of trans-2,3-diaryl-dihydrobenzofurans

Bec Roldan, Travis Hammerstad, Matthew Galliher, Mitchell Keylor, Derek Pratt, Corey Stephenson

Version undefined posted 27 April 2023

Posted

Apr 27, 2023

10.26434/chemrxiv-2022-2bmrf-v2

Organic Chemistry

Working Paper

Regio- and stereospecific thiol-thioalkyne reaction facilitated by organic base

shengtao ding, Yunxin Sun, Ningning Song, Yanchen Han

Version undefined posted 27 April 2023

Posted

Apr 27, 2023

10.26434/chemrxiv-2023-q3983

Theoretical and Computational Chemistry

Working Paper

Parametrically Managed Activation Function for a Fitting a Neural Network Potential with Physical Behavior Enforced by a Low-Dimensional Potential

Farideh Badichi Akher, Yinan Shu, Zoltan Varga, Suman Bhaumik, Donald Truhlar

Version undefined posted 27 April 2023

Posted

Apr 27, 2023

10.26434/chemrxiv-2023-0cwdz-v2

Materials Chemistry

Working Paper

Unraveling the Phase Behavior, Mechanical Stability, and Protein Reconstitution Properties of Polymer-Lipid Hybrid Vesicles

Wagner Muller, Paul Beales, André Muniz, Lars Jeuken

Version undefined posted 27 April 2023

Posted

Apr 27, 2023

10.26434/chemrxiv-2023-t4swt-v2

Organic Chemistry

Working Paper

Controlled Chitosan Molecular Weight Reduction by Mechanochemical and Aging-based Phosphoric Acid Hydrolysis

Audrey Moores, Galen Yang, Edmond Lam

Version undefined posted 27 April 2023

Posted

Apr 27, 2023

10.26434/chemrxiv-2023-h4m00-v2

Catalysis

Working Paper

Catalyst Design to Address Nylon Plastics Recycling

Liwei Ye, Xiaoyang Liu, Kristen Beckett, Jacob O. Rothbaum, Clarissa Lincoln, Linda J. Broadbelt, Yosi Kratish, Tobin J. Marks

Version undefined posted 27 April 2023

Posted

Apr 27, 2023

10.26434/chemrxiv-2023-h91np

Catalysis

Working Paper

Kinetics and Mechanism of Heterogeneous Voltage-Driven Water-Dissociation Catalysis

Lihaokun Chen, Qiucheng Xu, Shannon Boettcher

Version undefined posted 27 April 2023

Posted

Apr 27, 2023

10.26434/chemrxiv-2023-jrw9w

Theoretical and Computational Chemistry

Working Paper

GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit

Joao Aires-de-Sousa

Version undefined posted 27 April 2023

Posted

Apr 27, 2023

10.26434/chemrxiv-2023-h1gqd

Materials Chemistry

Working Paper

Unraveling the Structural and Property Differences Between Highly Similar Chiral and Racemic Crystals Composed of Analogous Molecules

Kazuki Ishizaki, Daisuke Takagi, Toru Asahi, Masahiro Kuramochi, Takuya Taniguchi

Version undefined posted 27 April 2023

Posted

Apr 27, 2023

10.26434/chemrxiv-2023-5jlzx

Theoretical and Computational Chemistry

Working Paper

Identifying Coarse-Grained Representations for Electronic Predictions

Chun-I Wang, Charlie Maier, Nicholas Jackson

Version undefined posted 27 April 2023

Posted

Apr 27, 2023

10.26434/chemrxiv-2023-lnfq8

Theoretical and Computational Chemistry

Working Paper

Nonlocal functionals inspired by the strongly interacting limit of DFT: exact constraints and implementation

Stefan Vuckovic, Hilke Bahmann

Version undefined posted 27 April 2023

Posted

Apr 27, 2023

10.26434/chemrxiv-2023-dlbcj

Materials Chemistry

Working Paper

PMTransformer: Universal Transfer Learning and Cross-material Few-shot Learning in Porous Materials

Hyunsoo Park, Yeonghun Kang, Jihan Kim

Version undefined posted 27 April 2023

Posted

Apr 27, 2023

10.26434/chemrxiv-2023-979mt

Organic Chemistry

Working Paper

Chloromethyl boryl-N-tosylhydrazone as a versatile synthetic building block

Ryuya Miyazaki, Kei Muto, Junichiro Yamaguchi

Version undefined posted 27 April 2023

Posted

Apr 27, 2023

10.26434/chemrxiv-2023-5htqb

Energy

Working Paper

Covalently introducing sulfur in a thiol-rich metal-organic framework toward advanced lithium-sulfur batteries

Shangjun Lin, Hujing Zhou, Ruwei Chen, Xuanhe Hu, Jun He

Version undefined posted 27 April 2023

Posted

Apr 27, 2023

10.26434/chemrxiv-2023-fjlzv

Catalysis

Working Paper

1H NMR Shift of Single Molecular Water and Its Ligand Interactions in Organic Solvents

Liuqun Gu

Version undefined posted 27 April 2023

Posted

Apr 27, 2023

10.26434/chemrxiv-2023-s1tf1

Earth, Space, and Environmental Chemistry

Working Paper

Life cycle assessment of comparing different nutrient recovery systems from municipal wastewater: A path towards self-reliance and sustainability

Sarath C. Gowd, Pradeep Ramesh, Vigneswaran V S, Selvaraj Barathi, Jintae Lee, Karthik Rajendran

Version undefined posted 27 April 2023

Posted

Apr 27, 2023

10.26434/chemrxiv-2023-r8560

Materials Science

Working Paper

Vision-driven Autocharacterization of Perovskite Semiconductors

Alexander E. Siemenn, Eunice Aissi, Fang Sheng, Armi Tiihonen, Hamide Kavak, Basita Das, Tonio Buonassisi

Version undefined posted 28 April 2023

Posted

Apr 28, 2023

10.26434/chemrxiv-2023-7qzhw

Nanoscience

Working Paper

Electromigration forces on atoms on graphene nanoribbons: The role of adsorbate-surface bonding

Susanne Leitherer, Mads Brandbyge, Gemma C. Solomon

Version undefined posted 28 April 2023

Posted

Apr 28, 2023

10.26434/chemrxiv-2023-09z1h

Organic Chemistry

Working Paper

Synthesis of Stable Neutral Homoaromatic Hydrocarbons

Trung Tran Ngoc, Jasper van der Welle, Tobias Rüffer, Teichert Johannes

Version undefined posted 28 April 2023

Posted

Apr 28, 2023

10.26434/chemrxiv-2023-kbtbm

Polymer Science

Working Paper

Flexible Backbone Effects on the Redox Properties of Perylene Diimide-Based Polymers

Jaehwan Kim, Yogita Shirke, Phillip Milner

Version undefined posted 28 April 2023

Posted

Apr 28, 2023

10.26434/chemrxiv-2023-j5fks

Theoretical and Computational Chemistry

Working Paper

Scalable Extraction of Information from Spatio-Temporal Patterns of Chemoresponsive Liquid Crystals Using Topological Data Analysis

Shengli Jiang, Nanqi Bao, Alexander D. Smith, Shraddha Byndoor, Reid C. Van Lehn, Manos Mavrikakis, Nicholas L. Abbott, Victor M. Zavala

Version undefined posted 28 April 2023

Posted

Apr 28, 2023

10.26434/chemrxiv-2023-fjcxd-v2

Catalysis

Working Paper

Understanding hydrogen electrocatalysis by probing the hydrogen-bond network of water at the electrified Pt/solution interface

Qiang Sun, Nicholas Oliveira, Sergiy Tyukhtenko, Jason Guo, Nathalie Myrthil, Steven Lopez, Ian Kendrick, Sanjeev Mukerjee, Lu Ma, Steven Ehrlich, Jingkun Li, Yushan Yan, Qingying Jia, William A. Goddard III, Soonho Kwon

Version undefined posted 28 April 2023

Posted

Apr 28, 2023

10.26434/chemrxiv-2021-gks2k-v2

Organometallic Chemistry

Working Paper

Mechanistic Studies on Rh-Catalyzed Ligand-Controlled Chemoselective Hydrothiolation of Cyclopropenes

Dingyi Tang, Zhizheng Chen, Xiaoxi Su, Shuanglin Qu

Version undefined posted 28 April 2023

Posted

Apr 28, 2023

10.26434/chemrxiv-2023-8w6tf-v2

Materials Chemistry

Working Paper

Computer-assisted discovery and rational synthesis of ternary oxides

Joseph Montoya, Carolyn Grimley, Muratahan Aykol, Colin Ophus, Hadas Sternlicht, Benjamin H. Savitzky, Andrew M. Minor, Steven Torrisi, Jackson Goedjen, Ching-Chang Chung, Andrew Comstock, Shijing Sun

Version undefined posted 28 April 2023

Posted

Apr 28, 2023

10.26434/chemrxiv-2023-n4pz9

Analytical Chemistry

Working Paper

Highly Sensitive and Selective Electrochemical Detection of Dopamine and Uric Acid Using Sea Urchin-like Tungsten Oxide Nanostructure Modified SPCE

Merve Oğuz, Ahmet Aykaç, Mustafa Şen

Version undefined posted 28 April 2023

Posted

Apr 28, 2023

10.26434/chemrxiv-2023-gjj50

Analytical Chemistry

Review

Spatial Transcriptomics: Emerging Technologies in Tissue Gene Expression Profiling

Agustín Robles-Remacho*, Rosario M. Sanchez-Martin, Juan J. Diaz-Mochon*

Version undefined posted 28 April 2023

Posted

Apr 28, 2023

10.26434/chemrxiv-2023-n20f0

Materials Chemistry

Working Paper

Rationalizing the Formation of Porosity in Mechanochemically-Synthesized Polymers

Annika Krusenbaum, Steffi Krause Hinojosa, Sven Fabig, Valentin Becker, Sven Graetz, Lars Borchardt

Version undefined posted 28 April 2023

Posted

Apr 28, 2023

10.26434/chemrxiv-2023-hsg0j

Inorganic Chemistry

Working Paper

Copper(II) and copper(I) complexes with a bidentate hydrazinic dithiocarbazate: synthesis and crystal structures

Michele Di Palma, Nicola Salvarese, Carolina Gobbi, Alessandro Dolmella, Cristina Bolzati

Version undefined posted 28 April 2023

Posted

Apr 28, 2023

10.26434/chemrxiv-2023-gxkj5

Nanoscience

Working Paper

Adenosine Monophosphate as Shape-inducing Agent: The Case of Gold Nanostars

Carlos Fernández-Lodeiro, Javier Fernández-Lodeiro, Adrián Fernández-Lodeiro, Silvia Nuti, Carlos Lodeiro, Alec P. LaGrow, Ignacio Pérez-Juste, Jorge Pérez-Juste, Isabel Isabel Pastoriza-Santos

Version undefined posted 28 April 2023

Posted

Apr 28, 2023

10.26434/chemrxiv-2023-qd0kj

Materials Science

Working Paper

Improving the molecular spin qubit performance in multivariate zirconium MOF hybrids by mechanochemical dilution and fullerene encapsulation

Lucija Vujević, Bahar Karadeniz, Nikola Cindro, Andraž Krajnc, Gregor Mali, Stanislav M. Avdoshenko, Alexey A. Popov, Dijana Žilić, Krunoslav Užarević, Marina Kveder

Version undefined posted 28 April 2023

Posted

Apr 28, 2023

10.26434/chemrxiv-2023-0p9jh

Materials Chemistry

Working Paper

Rapid and effective method of laser metallization of dielectric materials using deep eutectic solvents with copper acetate

Evgeniia Khairullina, Andrey Shishov, Dmitry Gordeychuk, Lev Logunov, Aleksandra Levshakova, Vladimir Sosnovsky, Aleksandra Koroleva, Vladimir Mikhailovsky, Evgeny Gurevich, Ivan Chernyshov, Maxim Panov, Ilya Tumkin

Version undefined posted 28 April 2023

Posted

Apr 28, 2023

10.26434/chemrxiv-2023-xmmw4

Biological and Medicinal Chemistry

Working Paper

DNA-based Signaling Networks for Transient Colloidal Co-Assemblies

Charu Sharma, Avik Samanta, Ricarda Schmidt, Andreas Walther

Version undefined posted 28 April 2023

Posted

Apr 28, 2023

10.26434/chemrxiv-2023-t82zv

Organometallic Chemistry

Working Paper

Fe-Promoted C-F Activation of Aryl Fluorides Enables Heck-Type Coupling with Alkenes and One-Pot Synthesis of Indenes

Maxim Radzhabov, Neal Mankad

Version undefined posted 28 April 2023

Posted

Apr 28, 2023

10.26434/chemrxiv-2023-0phkg

Physical Chemistry

Working Paper

High Temperature Reaction of Individual Graphite Nanoparticles with N2O: Etching, Passivation, Sublimation, and Comparison to O2

Chris Lau, Abigail Friese, Scott Anderson

Version undefined posted 28 April 2023

Posted

Apr 28, 2023

10.26434/chemrxiv-2023-6894f

Energy

Working Paper

Oxidative instability of ionomers in hydroxide-exchange-membrane electrolyzers

Grace Lindquist, Jamie Gaitor, Willow Thompson, Valerie Brogden, Kevin Noonan, Shannon Boettcher

Version undefined posted 28 April 2023

Posted

Apr 28, 2023

10.26434/chemrxiv-2023-7w3rz

Biological and Medicinal Chemistry

Working Paper

Fluorescent Ligand Enables Target Engagement Studies for the Intracellular Allosteric Binding Site of the Chemokine Receptor CXCR2

Max Huber, Silas Wurnig, Lara Toy, Corinna Weiler, Nicole Merten, Evi Kostenis, Finn Hansen, Matthias Schiedel

Version undefined posted 28 April 2023

Posted

Apr 28, 2023

10.26434/chemrxiv-2023-d9d87-v4

Theoretical and Computational Chemistry

Working Paper

Rapid mapping of alloy surface phase diagrams via Bayesian evolutionary multitasking

Shuang Han, Steen Lysgaard, Tejs Vegge, Heine Anton Hansen

Version undefined posted 28 April 2023

Posted

Apr 28, 2023

10.26434/chemrxiv-2022-fdv1r-v4

Inorganic Chemistry

Working Paper

Transition Metal Azahemiporphycenes as Singlet Oxygen Sensitizers

Abraham Alemayehu, Kevin J. Gagnon, Yoann Rousselin, Max Schmallegger, Sergey Borisov, Abhik Ghosh

Version undefined posted 28 April 2023

Posted

Apr 28, 2023

10.26434/chemrxiv-2023-6sc5t

Organic Chemistry

Working Paper

A route to potent, selective and biased salvinorin chemical space

Sarah Hill, Nathan Dao, Vuong Dang, Edward Stahl, Laura Bohn, Ryan Shenvi

Version undefined posted 28 April 2023

Posted

Apr 28, 2023

10.26434/chemrxiv-2023-h7h38

Inorganic Chemistry

Working Paper

A Theoretical Search for Terminal Carbides and d-Block–p-Block Quadruple Bonds

Abhik Ghosh, Jeanet Conradie

Version undefined posted 28 April 2023

Posted

Apr 28, 2023

10.26434/chemrxiv-2023-jvk2x

Earth, Space, and Environmental Chemistry

Working Paper

A comparison among bio-derived acids as selective eco-friendly leaching agents for cobalt: the case study of hard metals waste enhancement

Amadou Oumarou Amadou, Martina Cera, Stefano Trudu, Martina Piredda, Stefano Cara, Gian Pietro De Gaudenzi, Avtar Singh Matharu, Luciano Marchiò, Matteo Tegoni, Aldo Muntoni, Giorgia De Gioannis, ANGELA SERPE

Version undefined posted 28 April 2023

Posted

Apr 28, 2023

10.26434/chemrxiv-2023-9l4mp-v2

Archive April 2023

Biocompatible lysine protecting groups for the chemoenzymatic synthesis of K48/K63 heterotypic and branched ubiquitin chains

BigSolDB: Solubility Dataset of Compounds in Organic Solvents and Water in a Wide Range of Temperatures

Computing vibrational spectra using a new collocation method with a pruned basis and more points than basis functions: avoiding quadrature

Optically distinguishable electronic spin isomers of a stable organic diradical

Two modes of fusogenic action for influenza virus fusion peptide

Discovery, synthesis and biological evaluation of a series of N-(phenylcarbamothioyl)-2-napthamides as inhibitors of Claudin-1

Enantioselective C–P Bond Formation through C(sp3)–H Functionalization

Ligand-Enabled Ni(II)-Catalyzed Hydroxylarylation of Unactivated Alkenes With Molecular Oxygen

Optimization of binding affinities in chemical space with generative pretrained transformer and deep reinforcement learning

Direct measurements of size-independent lithium diffusion and reaction times in individual polycrystalline battery particles

Multistep desolvation as a fundamental principle governing peptide self-assembly through liquid‒liquid phase separation

Autonomous alignment and self-healing in multilayer soft electronics using dynamic polymers with immiscible backbones

PairNet: Predicting Correlation Energies with Correlated Features

Electrochemical-chemical electron transfer in electrochromic nanoscale layers

Vertex Differentiation Strategy for Tuning the Physical Properties of closo-Dodecaborate Weakly Coordinating Anions

How and When Does an Enzyme React? Unraveling α-Amylase Catalytic Activity with Enhanced Sampling Techniques

Three-Dimensional Covalent Organic Frameworks with pts Topology for Controlled Anticancer Drug Delivery

Bacterial Extracellular Electron Transfer Components are Spin Selective

Towards exploring the activity landscape of peptide datasets using MAP4 fingerprint

Vernonia amygdalina Extract Reverts Hematological and Biochemical Alterations in Rats Exposed to N-Nitroso-N-ethyl urea

Many-body Potential for Simulating the Self-Assembly of Polymer-Grafted Nanoparticles in a Polymer Matrix

Strain-Enabled S-Arylation and S-Alkenylation of Sulfinamides

Extended Curtin-Hammett principle: Origin of pathway selection in reversible reaction networks under kinetic control

Early stage growth process of dinaphtho[2, 3-b:2', 3'-f]thieno[3, 2-b]thiophene (DNTT) thin film

First Crystal Structures of alpha,delta-Peptidic Foldamers and Solution State NMR Show an Unusual 13/11 Helix: Rational Design and Application as a Minimalist Aldolase Mimic

Understanding the AIE phenomenon of nonconjugated rhodamine derivatives through a new viewpoint of symmetry breaking

Catalytic HF Shuttling between Fluoroalkanes and Alkynes

Ruthenium-Catalyzed Chiral Sulfoximine Directed One-pot Asymmetric Multiple C-H Functionalizations

Using Saliva and LAMP for Non-invasive Detection of Communicable Pathogens in Low Medical Access Regions

A Markov State Model of Solvent Features Reveals Water Dynamics in Protein-Peptide Binding

Mechanism of Stoichiometrically Governed Titanium Oxide Brownian Tree Formation on Stepped Au(111)

Using Science as a Tool to Shape Political Opinion

Improved label-free quantification of intact proteoforms using field asymmetric ion mobility spectrometry

Tracking the Chemical Diversity of Enzymatically Oxidised Lignin.

Modulating Escape Channels of Cycloheptatrienyl Rhodium Carbenes to Form Semibullvalene

Comonomer Isomers Result in Varied Optical Properties for Long Wavelength Infrared-Transmitting ORMOCHALC Polymers

Thermoset Polymers Characterization as a Function of Cure State Using Off-stoichiometry Proxies

Untangling the Fundamental Electronic Origins of Non-Local Electron-Phonon Coupling in Organic Semiconductors

Electroreductive Synthesis of Nickel(0) Complexes

Combining SILCS and Artificial Intelligence for High-Throughput Prediction of Drug Molecule Passive Permeability

Effects of phosphorylation on the activity, inhibition and stability of carbonic anhydrases

Gram-Scale Synthesis of Site-Specific Antibody-Drug Conjugates Using AJICAP Second-Generation Technology

Surface Redox Dynamics in Gold-Zinc CO2 Hydrogenation Catalysts Amplified by Transient X-Ray Absorption Spectroscopy

Visualization of π-hole in molecules by means of Kelvin probe force microscopy

Biological auto(chemi)luminescence imaging of oxidative processes in human skin

Reactivity, Regioselectivity, and Synthetic Application of 2-Pyrenyl Units in Scholl Reactions

Methods of protection of electrochemical sensors against biofouling in cell culture applications

Explaining compound activity predictions with a substructure-aware loss for graph neural networks

Assessing the effect of protein corona formation in the process of EV surface engineering

Diphenyl ditelluride assisted synthesis of noble metal-based Silver-Telluride 2D organometallic Nanofibers with enhanced aggregation-induced emission (AIE) using oleylamine.

Nitrogenated Aromatics from Chitin.

Unlocking copper catalysis with nitro compounds: Synthesis of functionalized allylboranes from allylic nitroalkanes

Unraveling Hydrogen Atom Transfer Mechanisms with Voltammetry: Oxidative Formation and Reactivity of Cobalt Hydride

Tandem InCl3-promoted hydroperoxide rearrangements and nucleophilic additions, a straightforward entry to benzoxacycles

Hexafluoroisopropanol (HFIP) as a multifunctional agent in gold-catalyzed cycloisomerizations and sequential transfor-mations

[4.3.1] Bicyclic FKBP ligands inhibit Legionella pneumophila infection by LpMip-dependent and LpMip independent mechanisms

Electrochemical wastewater refining: a vision for circular chemical manufacturing

Theoretical Investigation of the Mechanism of the Hock rearrangement with InCl3 as Catalyst

Guided Diffusion for Inverse Molecular Design

Sonocrystallization Induced Thermally Activated Delayed Fluorescence via Distortion of Molecular Geometry

A “Common-Precursor” Protein Mimetic Approach to Rescue Aβ Aggregation-mediated Alzheimer’s Phenotypes

Mass Transport Modifies the Interfacial Electrolyte to Influence Electrochemical Nitrate Reduction

Taming the Dichalcogenides: Isolation, Characterization, and Reactivity of Elusive Perselenide, Persulfide, Thioselenide, and Selenosulfide Anions

Cu₂SiSe₃ as a promising solar absorber: harnessing cation dissimilarity to avoid killer antisites

Tribology of Copper Metal-Matrix Composites Reinforced with Fluorinated Graphene Oxide Nanosheets: Implications for Solid Lubricants in Mechanical Switches

A Roadmap for Achieving Scalable, Safe, and Low-cost Direct Air Carbon Capture and Storage

Multiscale Process Modeling of a Carbon Fiber/Epoxy Composite for Predicting Residual Stress and Strength

Initial steps in the formation of the solid electrolyte interphase on alkaline metal anodes studied by ab initio simulations

Metadynamics simulations with Bohmian-style bias potential

Models of Polaron Transport in Inorganic and Hybrid Organic-Inorganic Titanium Oxides

Asymmetric Bipolar Membrane for High Current Density Electrodialysis Operation with Exceptional Stability

Bubble Detection on the Cathode and Anode of a High-Performing Capillary-Fed Water Electrolysis Cell

A simple, sustainable route to flexible microporous carbon cloth for energy storage applications

Porphyrin-Fused Graphene Nanoribbons

Guest-Induced Pore Breathing Controls Spin State in a Cyanido-Bridged Framework

On the Automatic Optimization of Lipid Models in the Martini Force Field using SwarmCG

Ex situ Generation of Thiazyl Trifluoride (NSF₃) as a Gaseous SuFEx Hub

Polymer Reaction Engineering meets Explainable Machine Learning

Easy, robust, and repeatable online acid cleavage of proteins in mobile phase for fast quantitative LC-MS bottom-up proteomics – application for ricin detection