Archive | ChemRxiv | Cambridge Open Engage

Theoretical and Computational Chemistry

Working Paper

Automated High Throughput pKa and Distribution Coefficient Measurements of Pharmaceutical Compounds for the SAMPL8 Blind Prediction Challenge

Matthew Bahr, Aakankschit Nandkeolyar, John Kenna, Luigi DaVia, Neysa Nevins, Mehtap Isik, John Chodera, David Mobley

Version undefined posted 01 October 2021

Posted

Oct 01, 2021

10.26434/chemrxiv-2021-8gd90

Catalysis

Working Paper

Mechanism and Origin of Remote Stereocontrol in the Organocatalytic C(sp2)-H Alkylation using Nitroalkanes as Alkylating Agents

Sharath Chandra Mallojjala, Rahul Sakar, Rachael W. Karugu, Madhu Sudan Manna, Santanu Mukherjee, Jennifer S. Hirschi

Version undefined posted 01 October 2021

Posted

Oct 01, 2021

10.26434/chemrxiv-2021-x5mkp

Biological and Medicinal Chemistry

Working Paper

A SHORT COMMUNICATION ON INHIBITORY AGENTS AGAINST SARS-COV2: VIRTUAL SCREENING AND DRUG REPURPOSING STUDIES

Muniba Pervez, Muhammad Bilal, Fahad Hassan Shah, Robaica Khan, Maham Chaudhry, Sajid Asghar, Sajid Khan Sadozai, Ayesha Sajjad, Zulekha Mughal, Song Ja Kim, Kashif Iqbal, Saad Salman

Version undefined posted 01 October 2021

Posted

Oct 01, 2021

10.26434/chemrxiv-2021-2v7kh-v3

Catalysis

Working Paper

A Dual CuH- and Pd-Catalyzed Stereoselective Synthesis of Highly Substituted 1,3-Dienes

Chuan-Jin Hou, Alexander Schuppe, James Levi Knippel, Anton Ni, Stephen Buchwald

Version undefined posted 01 October 2021

Posted

Oct 01, 2021

10.26434/chemrxiv-2021-drqz1

Biological and Medicinal Chemistry

Working Paper

Ruffling is Essential for Staphylococcus aureus IsdG-catalyzed Degradation of Heme to Staphylobilin

Ariel Schuelke-Sanchez, Amanda Cornetta, Taylor Kocian, Matthew Conger, Matthew Liptak

Version undefined posted 01 October 2021

Posted

Oct 01, 2021

10.26434/chemrxiv-2021-pdrs8-v2

Physical Chemistry

Working Paper

Absolute Configuration of Bromofluoroiodomethane after Preparative Gas Chromatographic Separation

Benjamin Spenger, Stefan Näf, Stole Manov, Jürgen Stohner

Version undefined posted 01 October 2021

Posted

Oct 01, 2021

10.26434/chemrxiv-2021-51rbh

Analytical Chemistry

Working Paper

Multiplexed screening of thousands of natural products for protein-ligand binding in native mass spectrometry

Giang Nguyen, Jack Bennett, Sherrie Liu, Sarah Hancock, Daniel Winter, Dominic Glover, William Donald

Version undefined posted 01 October 2021

Posted

Oct 01, 2021

10.26434/chemrxiv-2021-sc39c-v2

Inorganic Chemistry

Working Paper

Co(II) Amide, Pyrrolate, and Aminopyridinate Complexes: Assessment of their Manifold Structural Chemistry and Thermal Properties

David Zanders, Nils Boysen, Michael A. Land, Jorit Obenlüneschloß, Jason D. Masuda, Bert Mallick, Seán T. Barry, Anjana Devi

Version undefined posted 01 October 2021

Posted

Oct 01, 2021

10.26434/chemrxiv-2021-xf2d1

Catalysis

Working Paper

Sustainable nitrate production out of thin air: The photocatalytic oxidation of molecular nitrogen

Aneta Pashkova, Bastien Burek, Jonathan Bloh

Version undefined posted 01 October 2021

Posted

Oct 01, 2021

10.26434/chemrxiv-2021-hljbh

Analytical Chemistry

Working Paper

Enhancing the Throughput of FT Mass Spectrometry Imaging Using Compressed Sensing and Subspace Modeling

Yuxuan Richard Xie, Daniel C. Castro, Stanislav S. Rubakhin, Jonathan V. Sweedler, Fan Lam

Version undefined posted 01 October 2021

Posted

Oct 01, 2021

10.26434/chemrxiv-2021-ks1vf

Biological and Medicinal Chemistry

Working Paper

Identifying sources of D-serine in Caenorhabditis elegans and their impact on behavior

Tian A. Qiu, Harvey M. Andersen, Nissa J. Larson, Nathan E. Schroeder, Jonathan V. Sweedler

Version undefined posted 01 October 2021

Posted

Oct 01, 2021

10.26434/chemrxiv-2021-mz0tt

Chemical Education

Working Paper

Upper Secondary School and University Level Students’ Perceptions of Extractions in Context: Experiences from a Simple Laboratory Experiment

Tuomas Nurmi, Juha Siitonen

Version undefined posted 01 October 2021

Posted

Oct 01, 2021

10.26434/chemrxiv-2021-wdrwc

Materials Science

Working Paper

NIR-Emitting Benzene-Fused Oligo-BODIPYs for Bioimaging

Gabriele Selvaggio, Robert Nißler, Peter Nietmann, Atanu Patra, Lukas Jacek Patalag, Andreas Janshoff, Daniel Bodo Werz, Sebastian Kruss

Version undefined posted 01 October 2021

Posted

Oct 01, 2021

10.26434/chemrxiv-2021-nl537

Biological and Medicinal Chemistry

Working Paper

Catalytic Activation of Bioorthogonal Chemistry with Light (CABL) Enables Rapid, Spatiotemporally-controlled Labeling and No-Wash, Subcellular 3D-Patterning in Live Cells using Long Wavelength Light

Andrew Jemas, Yixin Xie, Jessica Pigga, Jeffrey Caplan, Christopher am Ende, Joseph Fox

Version undefined posted 01 October 2021

Posted

Oct 01, 2021

10.26434/chemrxiv-2021-2s0d6

Materials Chemistry

Working Paper

Evaluation and Data Analysis of Sol-Gel Method with Acids to Determine Most Effective Sol-Gel Method

Joshua Moore, Aniska Ramsay

Version undefined posted 01 October 2021

Posted

Oct 01, 2021

10.26434/chemrxiv-2021-j3jnl

Materials Science

Working Paper

Anisotropic strength behavior of single-crystal TATB

Matthew Kroonblawd, Brad Steele, Matthew Nelms, Laurence Fried, Ryan Austin

Version undefined posted 01 October 2021

Posted

Oct 01, 2021

10.26434/chemrxiv-2021-0jbhj

Chemical Engineering and Industrial Chemistry

Working Paper

Visualization of spatial electrochemical activity via a combined thermal-electric potentiostat

Hugo-Pieter Iglesias van Montfort, Thomas Burdyny

Version undefined posted 01 October 2021

Posted

Oct 01, 2021

10.26434/chemrxiv-2021-kk41s

Theoretical and Computational Chemistry

Working Paper

Efficient Dynamic Computational Strategy for Heterogeneous Catalysis Based on Neural Network Potential Energy Surface: A Case Study of Temperature-Dependent Thermodynamics and Kinetics for the Chemisorbed on-surface CO

Jun Chen, Tan Jin, Tonghao Shen, Mingjun Yang, Zhe-Ning Chen

Version undefined posted 01 October 2021

Posted

Oct 01, 2021

10.26434/chemrxiv-2021-jpk9v

Chemical Education

Working Paper

Computer Quiz Games in General Chemistry for Engineering Majors in an English as a Second Language Environment

Szu Szu Ling, Fabrice Saffre, Deborah L. Gater, Lilia Halim, Abdel F. Isakovic

Version undefined posted 01 October 2021

Posted

Oct 01, 2021

10.26434/chemrxiv-2021-5g682

Organic Chemistry

Working Paper

Direct C-H-Sulfonylation of 6-Membered Nitrogen-Heteroaromatics

Marius Friedrich, Lisa Schulz, Kamil Hofman, Rene Zangl, Nina Morgner, Saad Shaaban, Georg Manolikakes

Version undefined posted 04 October 2021

Posted

Oct 04, 2021

10.26434/chemrxiv-2021-9kgn9

Theoretical and Computational Chemistry

Working Paper

Protein pKa prediction with machine learning

Zhitao Cai, Fangfang Luo, Yongxian Wang, Enling Li, Yandong Huang

Version undefined posted 04 October 2021

Posted

Oct 04, 2021

10.26434/chemrxiv-2021-7gk5l-v2

Inorganic Chemistry

Working Paper

Structure of the active pharmaceutical ingredient bismuth subsalicylate

Erik Svensson Grape, Victoria Rooth, Mathias Nero, Tom Willhammar, A. Ken Inge

Version undefined posted 04 October 2021

Posted

Oct 04, 2021

10.26434/chemrxiv-2021-q0vht-v2

Biological and Medicinal Chemistry

Working Paper

Combining genetically engineered oxidase with hydrogen bonded organic framework (HOF) for highly efficient biocomposites.

Peter Wied, Francesco Carraro, Juan Bolivar, Christian Doonan, Paolo Falcaro, Bernd Nidetzky

Version undefined posted 04 October 2021

Posted

Oct 04, 2021

10.26434/chemrxiv-2021-4dr2w

Physical Chemistry

Working Paper

Photophysical Properties of Benzophenone Based TADF Emitters in Relation to Their Molecular Structure

Ekin Esme Bas, Pelin Ulukan, Antonio Monari, Viktorya Aviyente, Saron Catak

Version undefined posted 04 October 2021

Posted

Oct 04, 2021

10.26434/chemrxiv-2021-9htkb

Theoretical and Computational Chemistry

Working Paper

Seeding the Multi-dimensional Nonequilibrium Pulling for Hamiltonian Variation: Indirect Nonequilibrium Free Energy Simulations at QM levels

Zhaoxi Sun, Qiaole He

Version undefined posted 04 October 2021

Posted

Oct 04, 2021

10.26434/chemrxiv-2021-x62pb-v2

Biological and Medicinal Chemistry

Working Paper

Leveraging molecular structure and bioactivity with chemical language models for drug design

Michael Moret, Francesca Grisoni, Cyrill Brunner, Gisbert Schneider

Version undefined posted 04 October 2021

Posted

Oct 04, 2021

10.26434/chemrxiv-2021-xzgst

Biological and Medicinal Chemistry

Working Paper

Disruption of water networks is the cause of human/mouse species selectivity in urokinase plasminogen activator (uPA) inhibitors derived from hexamethylene amiloride (HMA)

Nehad El Salamouni, Benjamin Buckley, Longguang Jiang, Mingdong Huang, Marie Ranson, Michael Kelso, Haibo Yu

Version undefined posted 04 October 2021

Posted

Oct 04, 2021

10.26434/chemrxiv-2021-c6lrq-v3

Organic Chemistry

Working Paper

Conformation and supramolecular arrangement of 1,3:2,4-dibenzyli-dene-D-sorbitol in solution and in single crystals

Fernán Berride, Victor M. Sánchez-Pedregal, Bruno Dacuña, Eurico Cabrita, Armando Navarro-Vázquez, Richard G. Weiss, María Magdalena Cid

Version undefined posted 04 October 2021

Posted

Oct 04, 2021

10.26434/chemrxiv-2021-r9g8r

Inorganic Chemistry

Working Paper

Molecular sized Eu-oxide clusters in defining optical properties in crystalline ZnO nanosponges

Soham Mukherjee, Sarmad Katea, Emille Rodrigues, Carlo Segre, Eva Hemmer, Peter Broqvist, Håkan Rensmo, Gunnar Westin

Version undefined posted 04 October 2021

Posted

Oct 04, 2021

10.26434/chemrxiv-2021-16kq7

Organic Chemistry

Working Paper

Effect of the degree of protonation of amino acid dopants in Chirality amplification in DSCG Lyotropic Nematic phases.

Fernán Berride, Eduardo Troche-Pesqueira, Richard G. Weiss, Armando Navarro-Vázquez, María Magdalena Cid

Version undefined posted 04 October 2021

Posted

Oct 04, 2021

10.26434/chemrxiv-2021-5r8gf

Physical Chemistry

Working Paper

Excited States of Crystalline Point Defects with Multireference Density Matrix Embedding Theory

Abhishek Mitra, Hung Pham, Riddhish Pandharkar, Matthew Hermes, Laura Gagliardi

Version undefined posted 04 October 2021

Posted

Oct 04, 2021

10.26434/chemrxiv-2021-3p2sx

Organic Chemistry

Working Paper

Targeted Activation in Localized Protein Environments via Deep Red Photoredox Catalysis

Nicholas Tay, Keun Ah Ryu, John Weber, Aleksandra Olow, David Reichman, Rob Oslund, Olugbeminiyi Fadeyi, Tomislav Rovis

Version undefined posted 04 October 2021

Posted

Oct 04, 2021

10.26434/chemrxiv-2021-x9bjv

Physical Chemistry

Working Paper

Separation of Enantiomers through Local Vorticity: A Screw Model Mechanism

Anderson Duraes, J. Daniel Gezelter

Version undefined posted 04 October 2021

Posted

Oct 04, 2021

10.26434/chemrxiv-2021-196zw

Organic Chemistry

Working Paper

Donor-Acceptor Pyridinium Salts for Photo-Induced Electron Transfer Driven Modification of Tryptophan in Peptides, Proteins, and Proteomes using Visible Light

Caleb Hoopes, Francisco Garcia, Akash Sarkar, Nicholas Kuehl, David Barkan, Nicole Collins, Chien-Hsang Hsu, Michael Jones, Markus Schirle, Michael Taylor

Version undefined posted 04 October 2021

Posted

Oct 04, 2021

10.26434/chemrxiv-2021-r2nd2

Biological and Medicinal Chemistry

Working Paper

Identification of SARS-CoV-2 Papain-like protease (PLpro) inhibitors using combined computational approach

Milan Sencanski, Vladimir Perovic, Jelena Milicevic, Tamara Todorovic, Radivoje Prodanovic, Veljko Veljkovic, Slobodan Paessler, Sanja Glisic

Version undefined posted 04 October 2021

Posted

Oct 04, 2021

10.26434/chemrxiv-2021-39cd6-v2

Physical Chemistry

Working Paper

Least-Squares Fitting of Multidimensional Spectra to Kubo Lineshape Models

Kevin Robben, Christopher Cheatum

Version undefined posted 04 October 2021

Posted

Oct 04, 2021

10.26434/chemrxiv-2021-80x38

Materials Science

Working Paper

Dimensional control over metal halide perovskite crystallization guided by active learning

Zhi Li, Philip Nega, Mansoor Najeeb, Chaochao Dun, Matthias Zeller, Jeffrey Urban, Wissam Saidi, Joshua Schrier, Alexander Norquist, Emory Chan

Version undefined posted 04 October 2021

Posted

Oct 04, 2021

10.26434/chemrxiv-2021-w2c7b

Organic Chemistry

Working Paper

Total Synthesis of Himastatin

Kyan D'Angelo, Carly Schissel, Bradley Pentelute, Mohammad Movassaghi

Version undefined posted 04 October 2021

Posted

Oct 04, 2021

10.26434/chemrxiv-2021-0swk6

Materials Chemistry

Working Paper

Designing Highly Luminescent Molecular Aggregates via Bottom-Up Nanoscale Engineering

Ulugbek Barotov, Megan Klein, Lili Wang, Moungi Bawendi

Version undefined posted 04 October 2021

Posted

Oct 04, 2021

10.26434/chemrxiv-2021-p28qd

Catalysis

Working Paper

Tandem C–O and C–H Activation at Palladium Enables Catalytic Direct C–H Alkenylation with Enol Pivalates

Nahiane Pipaon Fernandez, Gregory Gaube, Kyla Woelk, Mathias Burns, David Leitch

Version undefined posted 04 October 2021

Posted

Oct 04, 2021

10.26434/chemrxiv-2021-s62r6

Nanoscience

Working Paper

Moisture-assisted Near-UV Emission Enhancement of Lead-free Cs4CuIn2Cl12 Double Perovskite Nanocrystals

Maning Liu, Sri Kasi Matta, Anastasia Matuhina, G. Krishnamurthy Grandhi, Harri Ali-Löytty, Salvy P. Russo, Paola Vivo

Version undefined posted 04 October 2021

Posted

Oct 04, 2021

10.26434/chemrxiv-2021-crt1f

Polymer Science

Working Paper

Metal-Free Stereoselective Cationic Polymerization of Vinyl Ethers by Employing a Confined Brønsted Acid as the Catalyst

Zan Yang, Xun Zhang, Yu Jiang, Qiang Ma, Saihu Liao

Version undefined posted 04 October 2021

Posted

Oct 04, 2021

10.26434/chemrxiv-2021-qlpbp

Catalysis

Working Paper

Synthesis of stereoenriched piperidines via chemo-enzymatic dearomatization of activated pyridines

Vanessa Harawa, Thomas Thorpe, James Marshall, Amelia Gilio, Rachel Heath, Antonio Angelastro, James Finnigan, Simon Charnock, Gideon Grogan, Roger Whitehead, Nicholas Turner

Version undefined posted 05 October 2021

Posted

Oct 05, 2021

10.26434/chemrxiv-2021-bdgqd

Inorganic Chemistry

Working Paper

Hydration dynamics gives the distinctive brown color in the "brown ring" nitrate test

Ambar Banerjee, Michael R. Coates, Michael Odelius

Version undefined posted 05 October 2021

Posted

Oct 05, 2021

10.26434/chemrxiv-2021-xtlzj-v2

Theoretical and Computational Chemistry

Working Paper

Elevating Density Functional Theory to Chemical Accuracy for Water Simulations through a Density-Corrected Many-Body Formalism

Saswata Dasgupta, Eleftherios Lambros, John Perdew, Francesco Paesani

Version undefined posted 05 October 2021

Posted

Oct 05, 2021

10.26434/chemrxiv-2021-hstgf-v3

Biological and Medicinal Chemistry

Working Paper

Design, Synthesis, and Evaluation of Trivalent PROTACs Having a Functionalization Site with Controlled Orientation

Yifan Huang, Hiromasa Yokoe, Ai Kaiho-Soma, Kazunori Takahashi, Yusuke Hirasawa, Hiroshi Morita, Fumiaki Ohtake, Naoki Kanoh

Version undefined posted 05 October 2021

Posted

Oct 05, 2021

10.26434/chemrxiv-2021-8cp0q-v2

Materials Science

Working Paper

Thermal transport in planar sp2-hybridized carbon allotropes: A comparative study of biphenylene network, pentaheptite and graphene

Penghua Ying, Ting Liang, Yao Du, Jin Zhang, Xiaoliang Zeng, Zheng Zhong

Version undefined posted 05 October 2021

Posted

Oct 05, 2021

10.26434/chemrxiv-2021-vb29j-v2

Catalysis

Working Paper

On the electrooxidation of glucose on gold: towards an electrochemical glucaric acid production as value-added chemical

Nicolas Schlegel, Gustav Wiberg, Matthias Arenz

Version undefined posted 05 October 2021

Posted

Oct 05, 2021

10.26434/chemrxiv-2021-ss7lk

Physical Chemistry

Working Paper

Absolute optical chiral analysis using cavity-enhanced polarimetry

Lykourgos Bougas, Joseph Byron, Dmitry Budker, Jonathan Williams

Version undefined posted 05 October 2021

Posted

Oct 05, 2021

10.26434/chemrxiv-2021-2c93p

Analytical Chemistry

Working Paper

MALDI TIMS IMS of Disialoganglioside Isomers – GD1a and GD1b in Murine Brain Tissue

Katerina Djambazova, Martin Dufresne, Lukasz Migas, Angela Kruse, Raf Van de Plas, Richard Caprioli, Jeffrey Spraggins

Version undefined posted 05 October 2021

Posted

Oct 05, 2021

10.26434/chemrxiv-2021-tkzc6

Biological and Medicinal Chemistry

Working Paper

Substituents of life: The most common substituent patterns present in natural products

Peter Ertl

Version undefined posted 05 October 2021

Posted

Oct 05, 2021

10.26434/chemrxiv-2021-qwcg3

Organic Chemistry

Working Paper

Machine Learning Guides Peptide Nucleic Acid Flow Synthesis and Sequence Design

Chengxi Li, Genwei Zhang, Somesh Mohapatra, Alex Callahan, Andrei Loas, Rafael Gomez-Bombarelli, Bradley Pentelute

Version undefined posted 05 October 2021

Posted

Oct 05, 2021

10.26434/chemrxiv-2021-dr3mf

Analytical Chemistry

Working Paper

The transfer and persistence of metals in latent fingermarks

Rhiannon Boseley, Daryl Howard, Mark Hackett, Simon Lewis

Version undefined posted 05 October 2021

Posted

Oct 05, 2021

10.26434/chemrxiv-2021-kvtmv

Agriculture and Food Chemistry

Working Paper

Classifying Natural Products from Plants, Fungi or Bacteria using the COCONUT Database and Machine Learning

Alice Capecchi, Jean-Louis Reymond

Version undefined posted 05 October 2021

Posted

Oct 05, 2021

10.26434/chemrxiv-2021-gxjgc-v2

Materials Science

Working Paper

Electrochemical Ozone Generation Using Compacted High Pressure High Temperature Boron Doped Diamond Microparticle Electrodes

Georgia Wood, Irina Terrero Rodriguez, Josh Tully, Shayantan Chaudhuri, Julie Macpherson

Version undefined posted 05 October 2021

Posted

Oct 05, 2021

10.26434/chemrxiv-2021-00rj4

Biological and Medicinal Chemistry

Working Paper

Targeted Fluorogenic Cyanine Carbamates Enable In Vivo Analysis of Antibody-Drug Conjugate Linker Chemistry

Syed Usama, Sierra Marker, Donald Caldwell, Nimit Patel, Yang Feng, Joseph Kalen, Brad St Croix, Martin Schnermann

Version undefined posted 05 October 2021

Posted

Oct 05, 2021

10.26434/chemrxiv-2021-mhj20-v2

Physical Chemistry

Working Paper

PRISMA: A robust and intuitive tool for high-throughput processing of chemical spectra

Eibar Flores, Nataliia Mozhzhukhina, Xinyu Li, Poul Norby, Aleksandar Matic, Tejs Vegge

Version undefined posted 06 October 2021

Posted

Oct 06, 2021

10.26434/chemrxiv-2021-7qs3m-v2

Chemical Education

Working Paper

Application of Virtual Reality in Chemical Education Using Intermolecular Force Display System HaptiChem

Hiroko Satoh, Akira Narita, Atsushi Aoki, Katsuhito Akahane, Makoto Sato

Version undefined posted 06 October 2021

Posted

Oct 06, 2021

10.26434/chemrxiv-2021-pddld-v2

Biological and Medicinal Chemistry

Working Paper

pH-responsive polymer-based biomacromolecule nanosponges as biodegradable carriers for DOX delivery

Marzieh Heidari Nia, Said Ashkar, Jose G. Munguia-Lopez, Joseph M. Kinsella, Theo G.M. van de Ven

Version undefined posted 06 October 2021

Posted

Oct 06, 2021

10.26434/chemrxiv-2021-43zr3

Biological and Medicinal Chemistry

Working Paper

The Volumetric Properties of the Transition State Ensemble for Protein Folding

Samvel Avagyan, George Makhatadze

Version undefined posted 06 October 2021

Posted

Oct 06, 2021

10.26434/chemrxiv-2021-svw4f

Physical Chemistry

Working Paper

Atomistic Nodal Approach: a General Molecular Dynamics Method For Computing Local Thermal Conductance at Atomistic Resolution

Mingxuan Jiang, Juan D. Olarte-Plata, Fernando Bresme

Version undefined posted 06 October 2021

Posted

Oct 06, 2021

10.26434/chemrxiv-2021-fz10d-v2

Theoretical and Computational Chemistry

Working Paper

Coarse-Grained Density Functional Theory Predictions via Deep Kernel Learning

Nicholas Jackson, Ganesh Sivaraman

Version undefined posted 06 October 2021

Posted

Oct 06, 2021

10.26434/chemrxiv-2021-bkdfv

Biological and Medicinal Chemistry

Working Paper

Structural and Functional Annotation of Hypothetical Protein AVO28_00330 of Yersinia pestis: An In Silico Approach

Sunzid Ahmed

Version undefined posted 06 October 2021

Posted

Oct 06, 2021

10.26434/chemrxiv-2021-bbh7c

Theoretical and Computational Chemistry

Working Paper

PoreMatMod.jl: Julia package for in silico post-synthetic modification of crystal structure models

E. Adrian Henle, Nickolas Gantzler, Praveen K. Thallapally, Xiaoli Z. Fern, Cory M. Simon

Version undefined posted 06 October 2021

Posted

Oct 06, 2021

10.26434/chemrxiv-2021-vx5r3

Polymer Science

Working Paper

A scalable and continuous access to pure cyclic polymers enabled by quarantined heterogeneous catalysts

Ki-Young Yoon, Jinkyung Noh, Quan Gan, Julian Edwards, Robert Tuba, Tae-Lim Choi, Robert Grubbs

Version undefined posted 06 October 2021

Posted

Oct 06, 2021

10.26434/chemrxiv-2021-270bw

Analytical Chemistry

Working Paper

FRET Pumping of Rhodamine-Based Probe in Light-Harvesting Nanoparticles for Highly Sensitive Detection of Cu2+

Aleksandr Mironenko, Mikhail Tutov, Aleksandr Chepak, Svetlana Bratskaya

Version undefined posted 06 October 2021

Posted

Oct 06, 2021

10.26434/chemrxiv-2021-m0np8

Earth, Space, and Environmental Chemistry

Working Paper

Study of Antibacterial effects on Indian Currency

Aniruddha Hore, Saptarshi Mitra, Sandip Ghosh, Avijit Ghosh, Sujoy Bose

Version undefined posted 06 October 2021

Posted

Oct 06, 2021

10.26434/chemrxiv-2021-vvqjz

Physical Chemistry

Working Paper

Dynamic Role of the Correlation Effect Revealed in the Exceptionally Slow Autodetachment Rates of the Vibrational Feshbach Resonances in the Dipole-Bound State

Do Hyung Kang, Jinwoo Kim, Sang Kyu Kim

Version undefined posted 06 October 2021

Posted

Oct 06, 2021

10.26434/chemrxiv-2021-jb3dm

Catalysis

Working Paper

Photoredox-Mediated, Nickel-Catalyzed Trifluoromethylthiolation of Aryl and Heteroaryl Iodides

Christopher S. Gravatt, Jeffrey W. Johannes, Avipsa Ghosh

Version undefined posted 06 October 2021

Posted

Oct 06, 2021

10.26434/chemrxiv-2021-18xd5

Materials Chemistry

Working Paper

Photoconductivity of Intrinsic Semiconductor Phthalocyanine-Based Covalent Organic Polymer with Benzimidazole Linkage

Ercan Duygulu, Onur Alev, Yurii Chumakov, Zafer Ziya Öztürk, MEHMET MENAF AYHAN, Fatma Yüksel

Version undefined posted 06 October 2021

Posted

Oct 06, 2021

10.26434/chemrxiv-2021-snnr7

Physical Chemistry

Working Paper

The repetitive local sampling and the local distribution theory

PU TIAN

Version undefined posted 06 October 2021

Posted

Oct 06, 2021

10.26434/chemrxiv-2021-v223l-v3

Organic Chemistry

Working Paper

Hydrogen Bonding Networks Enable Brønsted Acid-Catalyzed Carbonyl-Olefin Metathesis

Tuong Anh To, Chao Pei, Rene Koenigs, Thanh Vinh Nguyen

Version undefined posted 06 October 2021

Posted

Oct 06, 2021

10.26434/chemrxiv-2021-gpllr-v2

Materials Science

Working Paper

Divergent effects of laser irradiation on ensembles of nitrogen-vacancy centers in bulk and nano-diamonds: implications for biosensing

Domingo Olivares Postigo, Federico Gorrini, Valeria Bitonto, Johannes Ackermann, Rakshyakar Giri, Anke Krueger, Angelo Bifone

Version undefined posted 06 October 2021

Posted

Oct 06, 2021

10.26434/chemrxiv-2021-llrtb

Theoretical and Computational Chemistry

Working Paper

Virtual screening of norbornadiene-based molecular solar thermal energy storage systems using a genetic algorithm

Nicolai Ree, Mads Koerstz, Kurt V. Mikkelsen, Jan H. Jensen

Version undefined posted 07 October 2021

Posted

Oct 07, 2021

10.26434/chemrxiv-2021-zd39r-v2

Catalysis

Working Paper

Medium and Large N-Heterocycle Formation via Allene Hydroamination with a Bimetallic Rh(I) Catalyst

Kelton Forson, Benjamin Bohman, Coriantumr Wayment, Rachel Owens, Caitlyn McKnight, Rhen Davis, Lillian Stillwell, Stacey Smith, David Michaelis

Version undefined posted 07 October 2021

Posted

Oct 07, 2021

10.26434/chemrxiv-2021-dm5jq-v2

Catalysis

Working Paper

Biocatalytic oxidative cross-coupling reactions for biaryl bond formation

Lara Zetzsche, Jessica Yazarians, Suman Chakrabarty, Meagan Hinze, April Lukowski, Leo Joyce, Alison Narayan, Lauren Murray

Version undefined posted 07 October 2021

Posted

Oct 07, 2021

10.26434/chemrxiv-2021-v0bv6-v2

Catalysis

Working Paper

A Small Organic molecule Based on Benzothiadiazole for Electrocatalytic Hydrogen Production

Martin Axelsson, Cleber F. N. Marchiori, Ping Huang, C. Moyses Araujo, Haining Tian

Version undefined posted 07 October 2021

Posted

Oct 07, 2021

10.26434/chemrxiv-2021-kwrtm-v2

Catalysis

Working Paper

An Easily Prepared Monomeric Cobalt(II) Tetrapyrrole Complex that Efficiently Promotes the 4e–/4H+ Peractivation of O2 to Water

Qiuqi Cai, Linh Tran, Tian Qiu, Jennifer Eddy, Glenn Yap, Joel Rosenthal

Version undefined posted 07 October 2021

Posted

Oct 07, 2021

10.26434/chemrxiv-2021-vjzll

Polymer Science

Working Paper

Biodegradable polysarcosine with inserted alanine residues: Synthesis and enzymolysis

Peng Zhou, Jun Ling

Version undefined posted 07 October 2021

Posted

Oct 07, 2021

10.26434/chemrxiv-2021-vcfl6

Biological and Medicinal Chemistry

Working Paper

Identification of photocrosslinking peptide ligands by mRNA display

Yuteng Wu, M. Teresa Bertran, Dhira Joshi, Sarah Maslen, Catherine Hurd, Louise Walport

Version undefined posted 07 October 2021

Posted

Oct 07, 2021

10.26434/chemrxiv-2021-mt8jt

Organic Chemistry

Working Paper

Coumarin-bisureas as potent fluorescent transmembrane anion transporters

Mohamed Fares, Xin Wu, Daniel A. McNaughton, Alexander M. Gilchrist, William Lewis, Paul A. Keller, Alain Arias-Betancur, Ricardo Pérez-Tomás, Philip Alan Gale

Version undefined posted 07 October 2021

Posted

Oct 07, 2021

10.26434/chemrxiv-2021-wd9sd

Biological and Medicinal Chemistry

Working Paper

Selective binding of small molecules to Vibrio cholerae DsbA offers a starting point for the design of novel antibacterials

Geqing Wang, Biswaranjan Mohanty, Martin Williams, Bradley Doak, Rabeb Dhouib, Makrina Totsika, Róisín Macmahon, Gaurav Sharma, Dan Zheng, Matthew Bentley, Yanni Ka-Yan Chin, James Horne, David Chalmers, Begona Heras, Martin Scanlon

Version undefined posted 07 October 2021

Posted

Oct 07, 2021

10.26434/chemrxiv-2021-stw44

Chemical Engineering and Industrial Chemistry

Working Paper

Efficient Surrogates Construction of Chemical Processes: Case studies on Pressure Swing Adsorption and Gas-to-Liquids

Zhimian Hao, Chonghuan Zhang, Alexei Lapkin

Version undefined posted 07 October 2021

Posted

Oct 07, 2021

10.26434/chemrxiv-2021-v88c7

Organometallic Chemistry

Working Paper

Cationic yet Stronger Donor: A Surprising Partner Effect and the Partner Strategy in Accelerating a Pincer-Co Catalyzed Nitrile Hydroboration Reaction

Yumiao Ma

Version undefined posted 07 October 2021

Posted

Oct 07, 2021

10.26434/chemrxiv-2021-4p5lz

Biological and Medicinal Chemistry

Working Paper

A General Picture of Cucurbit[8]uril Host-Guest Binding: Recalibrating Bonded Interactions

Zhaoxi Sun, Qiaole He, Zhihao Gong, Payam Kalhor, Zhe Huai, Zhirong Liu

Version undefined posted 07 October 2021

Posted

Oct 07, 2021

10.26434/chemrxiv-2021-43t48

Catalysis

Working Paper

Manganese Catalyzed Reformation of Ethylene Glycol to Glycolic acid and Lactic Acid

Satyadeep Waiba, BIplab Maji

Version undefined posted 08 October 2021

Posted

Oct 08, 2021

10.26434/chemrxiv-2021-mjpkz

Materials Science

Working Paper

Improvement of poly(3-hexylthiophene-2,5-diyl) electron mobility through complete elimination of regioregularity defects

Ali Nawaz, Marlus Koehler, Anil Kumar, Leandro Merces, Anne B. R. Abreu, Carlos C. B. Bufon, Jose P. M. Serbena, Ivo A. Hummelgen

Version undefined posted 08 October 2021

Posted

Oct 08, 2021

10.26434/chemrxiv-2021-n177f

Theoretical and Computational Chemistry

Working Paper

Bridging the experiment-calculation divide: machine learning corrections to redox potential calculations in implicit and explicit solvent models

Eugen Hruska, Ariel Gale, Fang Liu

Version undefined posted 08 October 2021

Posted

Oct 08, 2021

10.26434/chemrxiv-2021-mthjp-v2

Energy

Working Paper

A comprehensive investigation of Li-ion conductivity in lithium hydroxy halide antiperovskite solid electrolytes

Hyeon Jeong Lee, Brigita Darminto, Sudarshan Narayanan, Maria Diaz-Lopez, Albert Xiao, Yvonne Chart, Ji Hoon Lee, James Dawson, Mauro Pasta

Version undefined posted 08 October 2021

Posted

Oct 08, 2021

10.26434/chemrxiv-2021-4dnn0

Theoretical and Computational Chemistry

Working Paper

Optimization of a Range-Separated UW12 Hybrid Functional

Zack Williams, Frederick Manby

Version undefined posted 08 October 2021

Posted

Oct 08, 2021

10.26434/chemrxiv-2021-tnw0w

Organic Chemistry

Working Paper

Encoding stereochemical molecular information on cyclophanes using non-directional interactions and achiral building blocks

Yuan Zhang, Benjamin Ourri, Pierre-Thomas Skowron, Emeric Jeamet, Ana Belenguer, nicolas Vanthuyne, olivier cala, Pradeep Mandal, Christian Duchamp, Elise Dumont, Florent Perret, Laurent Vial, Ivan Huc, Julien Leclaire

Version undefined posted 08 October 2021

Posted

Oct 08, 2021

10.26434/chemrxiv-2021-p1kvx

Biological and Medicinal Chemistry

Working Paper

A quadruplex-DNA binder functionalised with a SPECT probe for in vivo imaging

Rainbow Lo, Gilbert Fruhwirth, Ramon Vilar

Version undefined posted 08 October 2021

Posted

Oct 08, 2021

10.26434/chemrxiv-2021-7g0hb

Physical Chemistry

Working Paper

Independent component analysis combined with Laplace inversion of spectrally resolved spin-alignment echo/T1 3D 7Li NMR of superionic Li10GeP2S12

Marc C. Paulus, Anja Paulus, Rüdiger-A. Eichel, Josef Granwehr

Version undefined posted 08 October 2021

Posted

Oct 08, 2021

10.26434/chemrxiv-2021-3hj92

Polymer Science

Working Paper

All-atomistic molecular dynamics study of the glass transition of amorphous polymers

Zhiye Tang, Susumu Okazaki

Version undefined posted 08 October 2021

Posted

Oct 08, 2021

10.26434/chemrxiv-2021-wk4h0

Physical Chemistry

Working Paper

Photocatalytic reduction of nicotinamide co-factor by perylene sensitized Rh(III) complexes

Jannik Brückmann, Carolin Müller, Ilse Friedländer, Alexander Mengele, Kalina Peneva, Sven Rau, Benjamin Dietzek-Ivanšić

Version undefined posted 08 October 2021

Posted

Oct 08, 2021

10.26434/chemrxiv-2021-g9bfz

Physical Chemistry

Working Paper

The Two Faces of the Liquid Ordered Phase

Itay Schachter, Riku Paananen, Balazs Fabian, Piotr Jurkiewicz, Matti Javanainen

Version undefined posted 08 October 2021

Posted

Oct 08, 2021

10.26434/chemrxiv-2021-qk5xv

Materials Chemistry

Working Paper

Photo-excited Intramolecular Charge Transfer In Dye Sensitizers : Predictive In-silico Screening for Dye Sensitized Solar Cell Devices

Kalyani Chordiya, Ehesan Ali, Mousumi Upadhyay Kahaly

Version undefined posted 08 October 2021

Posted

Oct 08, 2021

10.26434/chemrxiv-2021-3xx77

Biological and Medicinal Chemistry

Working Paper

Red-Light Triggered Photouncaging from Dicyanomethylene-4H-pyran Phototrigger in Aqueous Solution: Applied as a Single Component Nano-Drug Delivery System for Cancer Therapy

Biswajit Roy, Rakesh Mengji, Moumita Kundu, Sujit Ghosh, Mahitosh Mondal, Avijit Jana, N. D. Pradeep Singh

Version undefined posted 08 October 2021

Posted

Oct 08, 2021

10.26434/chemrxiv-2021-wt095

Biological and Medicinal Chemistry

Working Paper

Ebola: Destroys Na+/K+ Ion Exchange to Accelerate Electrolyte Imbalance by Scorpion Venom-like System

wenzhong liu, hualan li

Version undefined posted 08 October 2021

Posted

Oct 08, 2021

10.26434/chemrxiv-2021-1n5l8

Nanoscience

Working Paper

Confined Pulsed Diffuse Layer Charging for Nanoscale Electrodeposition with an STM

Mark Aarts, Alain Reiser, Ralph Spolenak, Esther Alarcon-Llado

Version undefined posted 11 October 2021

Posted

Oct 11, 2021

10.26434/chemrxiv-2021-qzr0t

Physical Chemistry

Working Paper

Preparation of Multicore Colloidosomes: Nanoparticle-Assembled Capsules with Adjustable Size, Internal Structure, and Functionalities for Oil Encapsulation

David F.F. Brossault, Thomas M. McCoy, Alexander F. Routh

Version undefined posted 11 October 2021

Posted

Oct 11, 2021

10.26434/chemrxiv-2021-ccptv-v2

Analytical Chemistry

Working Paper

A Validation Study on the Simultaneous Quantification of Multiple Wine Aroma Compounds with Static Headspace-Gas Chromatography-Ion Mobility Spectrometry (SHS-GC-IMS)

Wenyao Zhu, Frank Benkwitz, Bahareh Sarmadi, Paul Kilmartin

Version undefined posted 11 October 2021

Posted

Oct 11, 2021

10.26434/chemrxiv-2021-z9nvp-v2

Nanoscience

Working Paper

Raman Tweezers for Tire and Road Wear Micro- and Nanoparticles analysis

Gillibert Raymond, Alessandro Magazzù, Agnese Callegari, David Brente Ciriza, Foti Antonino, Maria Grazia Donato, Onofrio M. Maragò, Giovanni Volpe, Marc Lamy de La Chapelle, Fabienne Lagarde, Pietro Giuseppe Gucciardi

Version undefined posted 11 October 2021

Posted

Oct 11, 2021

10.26434/chemrxiv-2021-h59n1-v2

Biological and Medicinal Chemistry

Working Paper

NIR-Responsive Lysosomotropic Phototrigger: ʽAIE + ESIPTʼ Active Naphthalene Based Single Component Photoresponsive Nanocarrier with Two-Photon Uncaging and Real-Time Monitoring Ability

Biswajit Roy, Rakesh Mengji, Samrat Roy, Bipul Pal, Avijit Jana, N. D. Pradeep Singh

Version undefined posted 11 October 2021

Posted

Oct 11, 2021

10.26434/chemrxiv-2021-nftrb

Physical Chemistry

Working Paper

Direct Observation of Ultrafast Exciton Localization in an Organic Semiconductor with Soft X-ray Transient Absorption Spectroscopy

Douglas Garratt, Lukas Misiekis, David Wood, Esben Witting Larsen, Mary Matthews, Oliver Alexander, Peng Ye, Sebastian Jarosch, Clement Ferchaud, Artem Bakulin, Thomas Penfold, Jon Marangos

Version undefined posted 11 October 2021

Posted

Oct 11, 2021

10.26434/chemrxiv-2021-bm7nj

Biological and Medicinal Chemistry

Working Paper

Optimization of a Pyrimidinone Series for Selective Inhibition of Ca2+/Calmodulin-Stimulated Adenylyl Cyclase 1 Activity for the Treatment of Chronic Pain

Jason Scott, Monica Soto-Velasquez, Michael Hayes, Justin Lavigne, Heath Miller, Jatinder Kaur, Karin Ejendal, Val Watts, Daniel Flaherty

Version undefined posted 11 October 2021

Posted

Oct 11, 2021

10.26434/chemrxiv-2021-h5hhv

Catalysis

Working Paper

High-entropy intermetallics serve an ultrastable single-atom Pt for propane dehydrogenation

Yuki Nakaya, Eigo Hayashida, Hiroyuki Asakura, Ken-ichi Shimizu, Shinya Furukawa

Version undefined posted 11 October 2021

Posted

Oct 11, 2021

10.26434/chemrxiv-2021-7pz5m

Catalysis

Working Paper

Unified Template Strategy for Editing Multiple Remote C–H Bonds

Zhoulong Fan, Xiangyang Chen, Keita Tanaka, Han Seul Park, Nelson Y. S. Lam, Jonathan J. Wong, K. N. Houk, Jin-Quan Yu

Version undefined posted 11 October 2021

Posted

Oct 11, 2021

10.26434/chemrxiv-2021-r8zv6

Inorganic Chemistry

Working Paper

Oxidation state variation in bis-calix[4]arene supported decametallic Mn clusters

Euan Brechin, Scott Dalgarno, Lucinda Wilson, Marco Coletta, Gopalan Rajaraman, Reshma Jose

Version undefined posted 11 October 2021

Posted

Oct 11, 2021

10.26434/chemrxiv-2021-t0xh5

Organic Chemistry

Working Paper

Ag(I)/PPh3-Catalyzed Diastereoselective Syntheses of the Spiro[indole-3,4'-piperidine] Scaffold and Its Derivatives via Chelation-Controlled Cycloisomerizations of Tryptamine-Ynamides

Yanyu Chen, Zhaobo Wang, Shitao Sun, Lu Yang, Fukai Xie, Junpeng Zhang, Di Zhang, Maosheng Cheng, Bin Lin, Yongxiang Liu

Version undefined posted 11 October 2021

Posted

Oct 11, 2021

10.26434/chemrxiv-2021-xr0sj

Materials Science

Working Paper

Stable open-shell aromatic nitric acid radicals: accessing highly efficient photothermal conversion with restricted radiative decay

zejun wang, Zhou Jiawen, Yiheng Zhang, Weiya Zhu, Yuan Li

Version undefined posted 11 October 2021

Posted

Oct 11, 2021

10.26434/chemrxiv-2021-1bkkg

Materials Chemistry

Working Paper

Layered Structures of Assembled Imine-Linked Macrocycles and Two-Dimensional Covalent Organic Frameworks Give Rise to Prolonged Exciton Lifetimes

Waleed Helweh, Nathan Flanders, Shiwei Wang, Brian Phelan, Pyosang Kim, Michael Strauss, Rebecca Li, Matthew Kelley, Matthew Kirschner, Dillon Edwards, Austin Spencer, George Schatz, Richard Schaller, William Dichtel, Lin Chen

Version undefined posted 11 October 2021

Posted

Oct 11, 2021

10.26434/chemrxiv-2021-b1qjt

Organic Chemistry

Working Paper

Synthesis of (–)-Kopsifoline A and (+)-Kopsifoline E

In-Soo Myeong, Nadide Hazal Avci, Mohammad Movassaghi

Version undefined posted 11 October 2021

Posted

Oct 11, 2021

10.26434/chemrxiv-2021-dlczq

Analytical Chemistry

Working Paper

Enhancing Cysteine Chemoproteomic Coverage Through Systematic Assessment of Click Chemistry Product Fragmentation

Tianyang Yan, Andrew Palmer, Daniel Geiszler, Dan Polansky, Ernest Armenta, Alexey Nesvizhskii, Keriann Backus

Version undefined posted 11 October 2021

Posted

Oct 11, 2021

10.26434/chemrxiv-2021-4b291

Theoretical and Computational Chemistry

Working Paper

Efficiently transforming from values of a function on a sparse grid to basis coefficients

Tucker CARRINGTON, Robert Wodraszka

Version undefined posted 11 October 2021

Posted

Oct 11, 2021

10.26434/chemrxiv-2021-cn0px

Catalysis

Working Paper

Human Carboxylesterase 2 in Cocaine Metabolism

Pedro R. Figueiredo, Ricardo D. González, Alexandra T.P. Carvalho

Version undefined posted 11 October 2021

Posted

Oct 11, 2021

10.26434/chemrxiv-2021-t5939

Physical Chemistry

Working Paper

Ideal Gas Reference for Association and Dissociation Reactions: II. Kinetic Reference Potentials and Concentration Bias in Electrolysis

Tobias Binninger, Adrian Heinritz, Rhiyaad Mohamed

Version undefined posted 11 October 2021

Posted

Oct 11, 2021

10.26434/chemrxiv-2021-750cc-v2

Physical Chemistry

Working Paper

Ideal Gas Reference for Association and Dissociation Reactions: I. Basic Concepts

Tobias Binninger, Adrian Heinritz, Rhiyaad Mohamed

Version undefined posted 12 October 2021

Posted

Oct 12, 2021

10.26434/chemrxiv-2021-w1bm5

Inorganic Chemistry

Working Paper

Tetraphenylporphyrin Enters the Ring: First Example of a Complex Between Highly Bulky Porphyrins and a Protein

Yuma Shisaka, Erika Sakakibara, Kazuto Suzuki, Joshua Kyle Stanfield, Hiroki Onoda, Garyo Ueda, Miu Hatano, Hiroshi Sugimoto, Osami Shoji

Version undefined posted 12 October 2021

Posted

Oct 12, 2021

10.26434/chemrxiv-2021-3bzl6

Theoretical and Computational Chemistry

Working Paper

Forecasting Nonadiabatic Dynamics using Hybrid Convolutional Neural Network/Long Short-Term Memory Network

Daxin Wu, Zhubin Hu, Jiebo Li, Xiang Sun

Version undefined posted 12 October 2021

Posted

Oct 12, 2021

10.26434/chemrxiv-2021-bfr9f

Materials Science

Working Paper

Fabrication of Semi-Transparent SrTaO2N Photoanodes with a GaN Underlayer Grown via Atomic Layer Deposition

Can Lu, Nathan O´Brien, Polla Rouf, Richard Dronskowski, Henrik Pedersen, Adam Slabon

Version undefined posted 12 October 2021

Posted

Oct 12, 2021

10.26434/chemrxiv-2021-5q5g5

Catalysis

Working Paper

Vinylcyclopropane [3+2] Cycloaddition with Acetylenic Sulfones Based on Visible Light Photocatalysis

Adriana Luque, Jonathan Groß, Till Opatz

Version undefined posted 12 October 2021

Posted

Oct 12, 2021

10.26434/chemrxiv-2021-k7k1w

Physical Chemistry

Working Paper

Using Automated Synthesis to Understand the Role of Side Chains on Molecular Charge Transport

Songsong Li, Edward Jira, Nicholas Angello, Jialing Li, Hao Yu, Jeffrey Moore, Ying Diao, Martin Burke, Charles Schroeder

Version undefined posted 12 October 2021

Posted

Oct 12, 2021

10.26434/chemrxiv-2021-fv76p

Biological and Medicinal Chemistry

Working Paper

AMPA GluA2 subunit competitive inhibitors for PICK1 PDZ domain: Pharmacophore-based virtual screening, molecular docking, molecular dynamics simulation, and ADME studies

Shravan B. Rathod, Pravin B. Prajapati, Ranjan Pal, Mohmedyasin F. Mansuri

Version undefined posted 12 October 2021

Posted

Oct 12, 2021

10.26434/chemrxiv-2021-gvf30-v3

Earth, Space, and Environmental Chemistry

Working Paper

Nanoplastic transport in aqueous environments: The role of chemo-electric properties and hydrodynamic forces for nanoplastic-mineral interaction.

Sascha Müller, Jacek Fiutowski, Horst-Günter Rubahn, Nicole Rita Posth

Version undefined posted 12 October 2021

Posted

Oct 12, 2021

10.26434/chemrxiv-2021-zcv78

Theoretical and Computational Chemistry

Working Paper

Improving Ligand-Ranking of AutoDock Vina by Changing the Empirical Parameters

T. Ngoc Han Pham, Trung Hai Nguyen, Nguyen Minh Tam, Thien Y Vu, Nhat Truong Pham, Nguyen Truong Huy, Binh Khanh Mai, Nguyen Thanh Tung, Minh Quan Pham, Van V. Vu, Son Tung Ngo

Version undefined posted 12 October 2021

Posted

Oct 12, 2021

10.26434/chemrxiv-2021-bhb1j-v2

Catalysis

Working Paper

Experimental and DFT Studies on Cp*Co(III)-Catalyzed Selective C8-Olefination and Oxyarylation of Quinoline N-Oxides with Terminal Alkynes

Upendra Sharma, Diksha Parmar, Ankit Kumar Dhiman, Rohit Kumar, Akhhilesh K Sharma

Version undefined posted 12 October 2021

Posted

Oct 12, 2021

10.26434/chemrxiv-2021-srdt7

Biological and Medicinal Chemistry

Working Paper

Antibacterial Activity of the Root Extracts of Garcinia Kola Against MDR Staphylococcus Aureus : Invitro and Insilico Studies

Abdulbasit Haliru Yakubu, Muhammad Mustapha Muhammad

Version undefined posted 12 October 2021

Posted

Oct 12, 2021

10.26434/chemrxiv-2021-hkrf7-v2

Theoretical and Computational Chemistry

Working Paper

Linear Atomic Cluster Expansion Force Fields for Organic Molecules: beyond RMSE

David Peter Kovacs, Cas van der Oord, Jiri Kucera, Alice Allen, Daniel Cole, Christoph Ortner, Gabor Csanyi

Version undefined posted 12 October 2021

Posted

Oct 12, 2021

10.26434/chemrxiv-2021-7qlf5-v4

Physical Chemistry

Working Paper

Understanding the Mechanism of Plasmon-Driven Water Splitting: Hot Electron Injection and Near Field Enhancement Effects

Jiaquan Huang, Xinyi Zhao, Xunkun Huang, Wanzhen Liang

Version undefined posted 12 October 2021

Posted

Oct 12, 2021

10.26434/chemrxiv-2021-x5lwf

Materials Science

Working Paper

Finding the Order in Complexity: The Electronic Structure of 14-1-11 Zintl Compounds

Yukun Liu, Michael Toriyama, Zizhen Cai, Mengjia Zhao, Fei Liu, G. Jeffrey Snyder

Version undefined posted 12 October 2021

Posted

Oct 12, 2021

10.26434/chemrxiv-2021-k6tf3

Organic Chemistry

Working Paper

Glenthenamines A–F: Enamine pyranonaphthoquinones from the Australian pasture plant-derived Streptomyces sp. CMB-PB042

Taizong Wu, Angela Salim, Hui Cui, Zeinab Khalil, Paul Bernhardt, Robert Capon

Version undefined posted 12 October 2021

Posted

Oct 12, 2021

10.26434/chemrxiv-2021-pxgsq

Chemical Education

Working Paper

Computational data analysis shows that key developments towards the periodic system occurred in the 1840s

Wilmer Leal, Eugenio J. Llanos, Andres Bernal, Peter F. Stadler, Jürgen Jost, Guillermo Restrepo

Version undefined posted 12 October 2021

Posted

Oct 12, 2021

10.26434/chemrxiv-2021-2frpz

Organic Chemistry

Working Paper

Highly Selective Anion Recognition, Extraction and Deep Removal Using a Superphane

Wei Zhou, Aimin Li, Qing He

Version undefined posted 12 October 2021

Posted

Oct 12, 2021

10.26434/chemrxiv-2021-zcdzn

Biological and Medicinal Chemistry

Working Paper

Evaluating cepharanthine analogues as natural drugs against SARS-CoV-2

Atsushi Hijikata, Clara Shionyu-Mitsuyama, Setsu Nakae, Masafumi Shionyu, Motonori Ota, Shigehiko Kanaya, Takatsugu Hirokawa, Shugo Nakajima, Koichi Watashi, Tsuyoshi Shirai

Version undefined posted 12 October 2021

Posted

Oct 12, 2021

10.26434/chemrxiv-2021-mcf3k

Analytical Chemistry

Working Paper

Data Synchronization in Operando Gas and Heating TEM

Fan Zhang, Merijn Pen, Ronald G. Spruit, Hugo Perez Garza, Wei Liu, Dan Zhou

Version undefined posted 12 October 2021

Posted

Oct 12, 2021

10.26434/chemrxiv-2021-j1t52

Analytical Chemistry

Working Paper

Combined use of total fluorine and oxidative fingerprinting for quantitative determination of side-chain fluorinated polymers in textiles

Ioannis Liagkouridis, Raed Awad, Steffen Schellenberger, Merle Plassmann, Ian Cousins, Jonathan Benskin

Version undefined posted 12 October 2021

Posted

Oct 12, 2021

10.26434/chemrxiv-2021-jpxbh

Chemical Education

Working Paper

Making molecules vibrate: Interactive web environment for the teaching of infrared spectroscopy

Kevin Maik Jablonka, Luc Patiny, Berend Smit

Version undefined posted 12 October 2021

Posted

Oct 12, 2021

10.26434/chemrxiv-2021-3mktf

Materials Chemistry

Working Paper

Reversible Topochemical Polymerization and Depolymerization of a Crystalline Three-Dimensional Porous Organic Polymer with C–C Bond Linkages

Chenyue Sun, Julius Oppenheim, Grigorii Skorupskii, Luming Yang, Mircea Dincă

Version undefined posted 12 October 2021

Posted

Oct 12, 2021

10.26434/chemrxiv-2021-nfn8m

Biological and Medicinal Chemistry

Working Paper

Controllable phycobilin modification: an alternative photoacclimation response in cryptophyte algae

Leah Spangler, Mina Yu, Philip Jeffrey, Gregory Scholes

Version undefined posted 12 October 2021

Posted

Oct 12, 2021

10.26434/chemrxiv-2021-dzdl2

Organic Chemistry

Working Paper

Fluorinated Dibenzo[a,c]-phenazine-Based Green to Red Thermally Activated Delayed Fluorescent OLED Emitters

Gloria Hong, Changfeng Si, Abhishek Kumar Gupta, Claudia Bizzari, Martin Nieger, Ifor Samuel, Eli Zysman-Colman, Stefan Bräse

Version undefined posted 12 October 2021

Posted

Oct 12, 2021

10.26434/chemrxiv-2021-6nkl8

Physical Chemistry

Working Paper

Self-organization at air-water interfaces emerging from Marangoni and elastocapillary effects directed by amphiphile filament connections.

Mitch Winkens, Peter A. Korevaar

Version undefined posted 12 October 2021

Posted

Oct 12, 2021

10.26434/chemrxiv-2021-ttdr9

Polymer Science

Working Paper

A Simple Route to Aqueous Suspensions of Degradable Copolymer Nanoparticles from Radical Ring-Opening Polymerization-Induced Self-Assembly (rROPISA)

Chen Zhu, Stephanie Denis, Julien Nicolas

Version undefined posted 12 October 2021

Posted

Oct 12, 2021

10.26434/chemrxiv-2021-4hk17

Biological and Medicinal Chemistry

Working Paper

Development of an N-Terminal BRD4 Bromodomain-Targeted Degrader

Anand Divakaran, Huda Zahid, Wenwei Lin, Taosheng Chen, Dan Harki, william pomerantz

Version undefined posted 12 October 2021

Posted

Oct 12, 2021

10.26434/chemrxiv-2021-zvq4t

Organic Chemistry

Working Paper

Infinitene: A Helically Twisted Figure-Eight [12]Circulene Topoisomer

Kenichiro Itami, Maciej Krzeszewski, Hideto Ito

Version undefined posted 13 October 2021

Posted

Oct 13, 2021

10.26434/chemrxiv-2021-pcwcc

Materials Science

Working Paper

Rapid structural analysis of minute quantities of organic solids by exhausting 1H polarization in solid-state NMR spectroscopy at fast MAS

Zhiwei Yan, Rongchun Zhang

Version undefined posted 13 October 2021

Posted

Oct 13, 2021

10.26434/chemrxiv-2021-66zd8

Polymer Science

Working Paper

Sequence-complementarity dependent co-assembly of phosphodiester-linked aromatic donor-acceptor trimers

Nadeema Appukutti, Alex de Vries, Prashant Gudeangadi, Bini Claringbold, Michelle Garrett, Michael Reithofer, Christopher Serpell

Version undefined posted 13 October 2021

Posted

Oct 13, 2021

10.26434/chemrxiv-2021-tvtnv

Analytical Chemistry

Working Paper

Fragment-based Sequential Translation for Molecular Optimization

Benson Chen, Xiang Fu, Regina Barzilay, Tommi Jaakkola

Version undefined posted 13 October 2021

Posted

Oct 13, 2021

10.26434/chemrxiv-2021-fzxmk-v2

Energy

Working Paper

Microbial fuel cell power overshoot studied with microfluidics: from quantification to elimination

Mehran Abbaszadeh Amirdehi, Lingling Gong, Nastaran Khodaparastasgarabad, Bruce E. Logan, Jesse Greener

Version undefined posted 13 October 2021

Posted

Oct 13, 2021

10.26434/chemrxiv-2021-tn0x7

Physical Chemistry

Working Paper

Theoretical evaluation of equilibrium constant for boron isotopes exchange between boric acid and borate in pure and saline water

Amin Alibakhshi, Bernd Hartke, Julien Steffen, Carlos Pinilla

Version undefined posted 13 October 2021

Posted

Oct 13, 2021

10.26434/chemrxiv-2021-lpdnx

Organometallic Chemistry

Working Paper

Carbene Character in a Series of Neutral PCcarbeneP Cobalt(I) Complexes – Radical Carbenes Versus Nucleophilic Carbenes

Marissa Clapson, Justin Kirkland, Warren Piers, Daniel Ess, Benjamin Gelfand, Jian-Bin Lin

Version undefined posted 13 October 2021

Posted

Oct 13, 2021

10.26434/chemrxiv-2021-4fpw4

Materials Science

Working Paper

Changing the Nature of the Chelating Ligand of Tetracoordinate Boron-Containing PAH Multi-resonant Thermally Activated Delayed Fluorescence Emitters Tunes the Emission from Green to Deep Red

Guoyun Meng, Lijie Liu, Zhechang He, David Hall, Xiang Wang, Tai Peng, Xiaodong Yin, Pangkuan Chen, David Beljonne, Yoann olivier, Eli Zysman-Colman, Nan Wang, Suning Wang

Version undefined posted 13 October 2021

Posted

Oct 13, 2021

10.26434/chemrxiv-2021-c4n46

Chemical Engineering and Industrial Chemistry

Working Paper

Enabling modular autonomous feedback-loops in materials science through hierarchical experimental laboratory automation and orchestration

Fuzhan Rahmanian, Jackson Flowers, Dan Guevarra, Matthias Richter, Maximilian Fichtner, John Gregoire, Helge Sören Stein

Version undefined posted 13 October 2021

Posted

Oct 13, 2021

10.26434/chemrxiv-2021-kr87t

Materials Science

Working Paper

Into the Facet-Selectivity of Sequenced Amphiphilic Peptoids at the Au-Water Interface

Xin Qi, Biao Jin, Bin Cai, Feng Yan, James De Yoreo, Chun-Long Chen, Jim Pfaendtner

Version undefined posted 13 October 2021

Posted

Oct 13, 2021

10.26434/chemrxiv-2021-77bdj

Inorganic Chemistry

Working Paper

Trends in bulk compressibility of Mo2-xWxBC solid solutions

Marcus Parry, Jackson Hendry, Samantha Couper, Anton Oliynyk, Aria Mansouri Tehrani, Jakoah Brgoch, Lowell Miyagi, Taylor Sparks

Version undefined posted 13 October 2021

Posted

Oct 13, 2021

10.26434/chemrxiv-2021-3vq3n

Theoretical and Computational Chemistry

Working Paper

Dynamic signature of electronically nonadiabatic coupling in sodium hydride: a rigorous test for the symmetric quasi-classical model applied to realistic, ab initio electronic states.

Justin J. Talbot, Martin Head-Gordon, William H. Miller, Stephen J. Cotton

Version undefined posted 13 October 2021

Posted

Oct 13, 2021

10.26434/chemrxiv-2021-88fxw

Catalysis

Working Paper

Capturing the Most Active State of a Palladium(0) Cross-Coupling Catalyst

Sii Hong Lau, Liye Chen, Illia Kevlishvili, Katherine Davis, Peng Liu, Brad Carrow

Version undefined posted 13 October 2021

Posted

Oct 13, 2021

10.26434/chemrxiv-2021-477kn

Materials Chemistry

Working Paper

A Cocktail Approach Toward Tunable Organic Afterglow Systems

Xiang Ma, Liangwei Ma, Qiangyang Xu, Bingbing Ding, Zizhao Huang, Siyu Sun, He Tian

Version undefined posted 13 October 2021

Posted

Oct 13, 2021

10.26434/chemrxiv-2021-5t2lc

Chemical Engineering and Industrial Chemistry

Working Paper

Integration of biowaste into chemical reaction networks

Adarsh Arun, Jana Weber, Zhen Guo, Alexei Lapkin

Version undefined posted 13 October 2021

Posted

Oct 13, 2021

10.26434/chemrxiv-2021-14n0t

Analytical Chemistry

Working Paper

Capillaric - Field Effect Transistors

Robert Claude Meffan, Julian Menges, Fabian Dolamore, Daniel Mak, Conan Fee, Renwick Dobson, Volker Nock

Version undefined posted 13 October 2021

Posted

Oct 13, 2021

10.26434/chemrxiv-2021-lnbml-v2

Theoretical and Computational Chemistry

Working Paper

Multi-State Density Functional Theory for Ground and Excited States

Yangyi Lu, Jiali Gao

Version undefined posted 15 October 2021

Posted

Oct 15, 2021

10.26434/chemrxiv-2021-h2bmc

Nanoscience

Working Paper

Immunotargeting of Nanocrystals by SpyCatcher Conjugation of Engineered Antibodies

Cassio Pedroso, Victor Mann, Kathrin Zuberbühler, Markus-Frederik Bohn, Jessica Yu, Virginia Altoe, Charles Craik, Bruce Cohen

Version undefined posted 15 October 2021

Posted

Oct 15, 2021

10.26434/chemrxiv-2021-9q5xr

Organometallic Chemistry

Working Paper

Selective Manganese-Catalyzed Semihydrogenation of Alkynes with in-situ Generated H2 from KBH4 and Methanol

Ronald Farrar-Tobar, Stefan Weber, Zita Csendes, Antonio Ammaturo, Sarah Fleissner, Helmuth Hoffmann, Luis Veiros, Karl Kirchner

Version undefined posted 15 October 2021

Posted

Oct 15, 2021

10.26434/chemrxiv-2021-bk2t8

Biological and Medicinal Chemistry

Working Paper

In vitro characterization of a nitro-forming oxygenase involved in 3-(trans-2’-aminocyclopropyl)alanine biosynthesis

Linlin Pang, Weijing Niu, Yuwei Duan, Liujie Huo, Aiying Li, Jiequn Wu, Youming Zhang, Xiaoying Bian, Guannan Zhong

Version undefined posted 15 October 2021

Posted

Oct 15, 2021

10.26434/chemrxiv-2021-zx6rx

Catalysis

Working Paper

A New Organocatalytic Desymmetrization Reaction Enables the Enantioselective Total Synthesis of Madangamine E

Shinya Shiomi, Benjamin D. A. Shennan, Ken Yamazaki, Ángel L. Fuentes de Arriba, Dhananjayan Vasu, Trevor A. Hamlin, Darren J. Dixon

Version undefined posted 15 October 2021

Posted

Oct 15, 2021

10.26434/chemrxiv-2021-1f3kt

Materials Chemistry

Working Paper

Microfluidic oxygen tolerability screening of nanocarriers for triplet fusion photon upconversion

Jussi Isokuortti, Iiro Kiiski, Tiina Sikanen, Nikita Durandin, Timo Laaksonen

Version undefined posted 15 October 2021

Posted

Oct 15, 2021

10.26434/chemrxiv-2021-v1w7s

Biological and Medicinal Chemistry

Working Paper

Study of Pseudomonas aeruginosa PPF-1 biofilm formation using microfluidics: effect of magnesium on biofilm detachment in engineered conduits

William Y. Harvey, Cynthia Gagné-Thivierge, Sepideh Fakari, Jean Barbeau, Steve Charette, Jesse Greener

Version undefined posted 15 October 2021

Posted

Oct 15, 2021

10.26434/chemrxiv-2021-w487v

Organic Chemistry

Working Paper

Commercial-Scale Visible-light Trifluoromethylation of 2-Chlorothiophenol using CF3I gas.

Kaid Harper, Timothy Grieme, Timothy Towne, Daniel Mack, Moiz Diwan, Yi-Yin Ku, Jeremy Griffin, Robert Miller, En-xuan Zhang, Zhi-qing Liu, Song-yuan Zheng, Ning-ning Zhang, Srinivas Grangula, Jia-long Yuan, Ping-zhong Huang, James Gage

Version undefined posted 15 October 2021

Posted

Oct 15, 2021

10.26434/chemrxiv-2021-z3xm8-v2

Chemical Engineering and Industrial Chemistry

Working Paper

Lower Heating Value of Jet Fuel from Hydrocarbon Class Concentration Data and Thermo-Chemical Reference Data: An Uncertainty Quantification

Randall Boehm, Zhibin Yang, David Bell, John Feldhausen, Joshua Heyne

Version undefined posted 15 October 2021

Posted

Oct 15, 2021

10.26434/chemrxiv-2021-knj2g

Nanoscience

Working Paper

Tuning dynamic DNA- and peptide-driven self-assembly in DNA-peptide conjugates

Emerald Taylor, Akiko Sato, Prashant Gudeangadi, David Beal, James Hopper, Michael Reithofer, Christopher Serpell

Version undefined posted 15 October 2021

Posted

Oct 15, 2021

10.26434/chemrxiv-2021-23rr0-v2

Physical Chemistry

Working Paper

From Appendage to Crosslinker – Unusual Swelling Behavior in Spiropyran-Modified Hydrogels

Michael M. Lerch, Ankita Shastri, Thomas B.H. Schroeder, Amos Meeks, Shucong Li, Anna V. Shneidman, Michael Aizenberg, Joanna Aizenberg

Version undefined posted 15 October 2021

Posted

Oct 15, 2021

10.26434/chemrxiv-2021-s6k4c

Analytical Chemistry

Working Paper

Using transient equilibria (TREQ) to measure the thermodynamics of slowly assembling supramolecular systems

Christopher Hennecker, Christophe Lachance-Brais, Hanadi Sleiman, Anthony Mittermaier

Version undefined posted 15 October 2021

Posted

Oct 15, 2021

10.26434/chemrxiv-2021-mvjqq-v2

Organic Chemistry

Working Paper

Putting MicroED to the Test: An Account of the Evaluation of 30 Diverse Pharmaceutical Compounds

Jessica E. Burch, Austin G. Smith, Seb Caille, Shawn D. Walker, Ryan Wurz, Victor J. Cee, Jose Rodriguez, D. Gostovic, Kyle Quasdorf, Hosea M. Nelson

Version undefined posted 15 October 2021

Posted

Oct 15, 2021

10.26434/chemrxiv-2021-h3tqz

Organic Chemistry

Working Paper

Strategies for the De Novo Synthesis of Highly Substituted Pyridine Scaffolds: Unified Total Synthesis of the Limonoid Alkaloids

Timothy Newhouse, Alexander Schuppe, Yannan Liu, Yizhou Zhao, Sebastian Ibarran, David Huang, Emma Wang, Jaehoo Lee, Patrick Loria

Version undefined posted 15 October 2021

Posted

Oct 15, 2021

10.26434/chemrxiv-2021-47tvk

Catalysis

Working Paper

Controlling Non-Native B12 Reactivity and Catalysis in the Transcription Factor CarH

Xinhang Yang, Benjamin H. R. Gerroll, Yuhua Jiang, Amardeep Kumar, Yasmine S. Zubi, Lane A. Baker, Jared Lewis, Jared C. Lewis

Version undefined posted 15 October 2021

Posted

Oct 15, 2021

10.26434/chemrxiv-2021-dxbj6

Catalysis

Working Paper

Tandem electrocatalytic N2 fixation via concerted proton-electron transfer

Pablo Garrido-Barros, Joseph Derosa, Matthew Chalkley, Jonas Peters

Version undefined posted 15 October 2021

Posted

Oct 15, 2021

10.26434/chemrxiv-2021-j95jg

Catalysis

Working Paper

An Expedited Phenotypic Approach Towards Organic Reaction Generality

Cesar N. Prieto Kullmer, Jacob A. Kautzky, Shane W. Krska, Timothy Nowak, Spencer D. Dreher, David W. C. MacMillan

Version undefined posted 15 October 2021

Posted

Oct 15, 2021

10.26434/chemrxiv-2021-8f5ws

Analytical Chemistry

Working Paper

Electrochemical nano-roughening of gold microstructured electrodes for the enhanced detection of copper and glucose

Eduardo Gonzalez Martinez, Sokunthearath (Kevin) Saem, Nadine Beganovic, Jose Moran-Mirabal

Version undefined posted 15 October 2021

Posted

Oct 15, 2021

10.26434/chemrxiv-2021-frhb5

Theoretical and Computational Chemistry

Working Paper

Multi-fidelity prediction of molecular optical peaks with deep learning

Kevin Greenman, William Green, Rafael Gómez-Bombarelli

Version undefined posted 15 October 2021

Posted

Oct 15, 2021

10.26434/chemrxiv-2021-6d2bp

Materials Science

Working Paper

High performance ambipolar organic mixed ionic-electronic conductor for adaptive logic circuits and neuromorphic electronics

Yanxi Zhang, Eveline van Doremaele, Gang Ye, Tim Stevens, Jun Song, Ryan Chiechi, Yoeri van de Burgt

Version undefined posted 15 October 2021

Posted

Oct 15, 2021

10.26434/chemrxiv-2021-46v82

Materials Chemistry

Working Paper

Bioorthogonal Photo-Catalytic Activation of an Anti-Cancer Prodrug by Riboflavin

Xin Yang, Limin Ma, Hongwei Shao, Xia Ling, Mengyu Yao, Guowen Luo, Stefano Scoditti, Emilia Sicilia, Gloria Mazzone, Meng Gao, Ben Zhong Tang

Version undefined posted 15 October 2021

Posted

Oct 15, 2021

10.26434/chemrxiv-2021-pcw03-v3

Materials Science

Working Paper

Band splitting and plurality of excitons in Ruddlesden-Popper metal halides

Giulia Folpini, Maurizia Palummo, Daniele Cortecchia, Luca Moretti, Giulio Cerullo, Annamaria Petrozza, Giacomo Giorgi, Ajay Ram Srimath Kandada

Version undefined posted 15 October 2021

Posted

Oct 15, 2021

10.26434/chemrxiv-2021-qcm36-v2

Analytical Chemistry

Working Paper

A SARS-CoV-2 aptasensor based on electrochemical impedance spectroscopy and low-cost gold electrode substrates.

Perrine Lasserre, Banushan Balansethupathy, Vincent J. Vezza, Adrian Butterworth, Alexander MacDonald, Ewen O. Blair, Liam McAteer, Stuart Hannah, Andrew C. Ward, Paul A. Hoskisson, Alistair Longmuir, Steven J. Setford, Eoghan C. W. Farmer, Michael E. Murphy, Harriet Flynn, Damion K. Corrigan

Version undefined posted 15 October 2021

Posted

Oct 15, 2021

10.26434/chemrxiv-2021-08vx4

Theoretical and Computational Chemistry

Working Paper

Interaction Energy Analysis of Monovalent Inorganic Anions in Bulk Water Versus Air/Water Interface

John Herbert, Suranjan Paul

Version undefined posted 15 October 2021

Posted

Oct 15, 2021

10.26434/chemrxiv-2021-xrht0-v2

Inorganic Chemistry

Working Paper

Pyrimidoquinxoalinophenanthroline opens next chapter in design of bridging ligands for artificial photosynthesis

Jannik Brückmann, Carolin Müller, Tamar Maisuradze, Alexander Mengele, Djawed Nauroozi, Sven Fauth, Andreas Gruber, Stefanie Gräfe, Kerstin Leopold, Stephan Kupfer, Benjamin Dietzek-Ivansic, Sven Rau

Version undefined posted 15 October 2021

Posted

Oct 15, 2021

10.26434/chemrxiv-2021-bpd20-v2

Biological and Medicinal Chemistry

Working Paper

Sandacrabins – Structurally unique antiviral RNA polymerase inhibitors from a rare myxobacterium

Chantal Bader, Fabian Panter, Ronald Garcia, Egor Tchesnokov, Sibylle Haid, Christine Walt, Cathrin Spröer, Alexander Kiefer, Matthias Götte, Jörg Overmann, Thomas Pietschmann, Rolf Müller

Version undefined posted 15 October 2021

Posted

Oct 15, 2021

10.26434/chemrxiv-2021-6cd1w

Organic Chemistry

Working Paper

Radical Ring-Opening of Oxetanes Enabled by Co-Catalysis

Aleksandra Potrząsaj, Michał Ociepa, Wojciech Chaładaj, Dorota Gryko

Version undefined posted 15 October 2021

Posted

Oct 15, 2021

10.26434/chemrxiv-2021-hj3c1

Catalysis

Working Paper

Mechanochemical solid state synthesis of a bifunctional copper(I)/N-heterocyclic carbene complex and its catalytic activity in hydrogenative transformations

Ina Remy-Speckmann, Birte Zimmermann, Mahadeb Gorai, Teichert Johannes, Martin Lerch

Version undefined posted 15 October 2021

Posted

Oct 15, 2021

10.26434/chemrxiv-2021-z5720

Theoretical and Computational Chemistry

Working Paper

Mechanistic Insights into the Rhodium-Catalyzed Aryl C–H Carboxylation

Deguang Liu

Version undefined posted 15 October 2021

Posted

Oct 15, 2021

10.26434/chemrxiv-2021-zh8d2

Theoretical and Computational Chemistry

Working Paper

Self-Supervised Learning for Molecular Property Prediction

Laurent Dillard

Version undefined posted 15 October 2021

Posted

Oct 15, 2021

10.26434/chemrxiv-2021-vr43g

Nanoscience

Working Paper

New Insights on the Self-Assembly of Bio-sourced Block Copolymer MH-b-PS in Aqueous Solutions: Nanocorals, Cubosomes & Nanocubes

Yomen Atassi, Redouane Borsali

Version undefined posted 18 October 2021

Posted

Oct 18, 2021

10.26434/chemrxiv-2021-bwg91

Organic Chemistry

Working Paper

Synthesis of Aryl Sulfides by Metal-Free Arylation of Thiols with Diaryliodonium Salts

Sudeep Sarkar, Natalia Wojciechowska, Adam A. Rajkiewicz, Marcin Kalek

Version undefined posted 18 October 2021

Posted

Oct 18, 2021

10.26434/chemrxiv-2021-dv1vk

Theoretical and Computational Chemistry

Working Paper

Computing vibrational energy levels by solving linear equations using a tensor method with an imposed rank

Tucker Carrington, Sangeeth Kallullathil

Version undefined posted 18 October 2021

Posted

Oct 18, 2021

10.26434/chemrxiv-2021-qb2jb

Materials Chemistry

Working Paper

Modulated Self-Assembly of an Interpenetrated MIL-53 Sc Metal-Organic Framework with Excellent Volumetric H2 Storage and Working Capacity

Alexander Thom, David Madden, Rocio Bueno-Perez, Ali Al Shakhs, Ciaran Lennon, Ross Marshall, Claire Wilson, Claire Murray, Stephen Thompson, Gemma Turner, Dominic Bara, Stephen Moggach, David Fairen-Jimenez, Ross Forgan

Version undefined posted 18 October 2021

Posted

Oct 18, 2021

10.26434/chemrxiv-2021-nz4gt

Organic Chemistry

Working Paper

Base dependent 1,3-dithioacetals rearrangement over sulfoxidation under visible-light photocatalysis to access disulfide-linked-dithioesters

Dr. Ramakrishna G. Bhat, Pankaj D. Dharpure, Mousumi Behera, Archana S. Thube

Version undefined posted 18 October 2021

Posted

Oct 18, 2021

10.26434/chemrxiv-2021-x9kht

Catalysis

Working Paper

Activating [FeFe] hydrogenase mimic for hydrogen evolution under visible light

Philipp Buday, Chizuru Kasahara, Elisabeth Hofmeister, Daniel Kowalczyk, Michael K. Farh, Saskia Riediger, Martin Schulz, Maria Wächtler, Shunsuke Furukawa, Masaichi Saito, Dirk Ziegenbalg, Stefanie Gräfe, Peter Bäuerle, Stephan Kupfer, Benjamin Dietzek-Ivanšić, Wolfgang Weigand

Version undefined posted 18 October 2021

Posted

Oct 18, 2021

10.26434/chemrxiv-2021-1wh3l-v3

Earth, Space, and Environmental Chemistry

Working Paper

Can prebiotic reaction systems survive in the wild? An interference chemistry approach

Craig Walton, Paul B. Rimmer, Oliver Shorttle

Version undefined posted 18 October 2021

Posted

Oct 18, 2021

10.26434/chemrxiv-2021-4p7pq-v2

Biological and Medicinal Chemistry

Working Paper

Graph Neural Networks Bootstrapped for Synthetic Selection and Validation of Small Molecule Immunomodulators

Prageeth R. Wijewardhane, Krupal P. Jethava, Jonathan A Fine, Gaurav Chopra

Version undefined posted 18 October 2021

Posted

Oct 18, 2021

10.26434/chemrxiv-2021-r4xnx-v2

Physical Chemistry

Working Paper

Photoinduced Collective Motion of Oil Droplets and Concurrent Pattern Formation in Surfactant Solution

Tomoya Kojima, Hiroyuki Kitahata, Kouichi Asakura, Taisuke Banno

Version undefined posted 18 October 2021

Posted

Oct 18, 2021

10.26434/chemrxiv-2021-w8lml-v2

Materials Science

Working Paper

High-Resolution Ion-Flux Imaging of Proton Transport Through Graphene|Nafion Membranes

Cameron Bentley, Minkyung Kang, Saheed Bukola, Stephen Creager, Patrick Unwin

Version undefined posted 18 October 2021

Posted

Oct 18, 2021

10.26434/chemrxiv-2021-4qh4f-v2

Biological and Medicinal Chemistry

Working Paper

Structural Basis for the Friedel-Crafts Alkylation in Cylindrocyclophane Biosynthesis

Hua-Qi Wang, Shu-Bin Mou, Wen Xiao, Huan Zhou, Xu-Dong Hou, Su-Jing Wang, Qian Wang, Jiali Gao, Zhiyi Wei, Lijun Liu, Zheng Xiang

Version undefined posted 18 October 2021

Posted

Oct 18, 2021

10.26434/chemrxiv-2021-xdbzq-v2

Organic Chemistry

Working Paper

Delivering anion transporters to lipid bilayers in water

Daniel A. McNaughton, Tsz Ying (Teresa) To, Bryson A. Hawkins, David E. Hibbs, Philip Alan Gale

Version undefined posted 18 October 2021

Posted

Oct 18, 2021

10.26434/chemrxiv-2021-zslwl-v2

Catalysis

Working Paper

Rationally Tailoring Catalysts for the CO Oxidation Reaction by Using DFT Calculations

Dengxin Yan, Henrik Kristoffersen, Jack Pedersen, Jan Rossmeisl

Version undefined posted 18 October 2021

Posted

Oct 18, 2021

10.26434/chemrxiv-2021-k8pfz-v3

Catalysis

Working Paper

In silico investigation of ligand-regulated palladium-catalysed formic acid dehydrative decomposition under acidic conditions

Chaoren Shen, Kaiwu Dong, Zhihong Wei, Xinxin Tian

Version undefined posted 18 October 2021

Posted

Oct 18, 2021

10.26434/chemrxiv-2021-dd56w-v3

Biological and Medicinal Chemistry

Working Paper

Eukaryotic catecholamine hormones influence the chemotactic control of Vibrio campbellii by binding to the coupling protein CheW

Angela Weigert Muñoz, Elisabeth Hoyer, Kilian Schumacher, Marianne Grognot, Katja Taute, Stephan Hacker, Stephan Sieber, Kirsten Jung

Version undefined posted 18 October 2021

Posted

Oct 18, 2021

10.26434/chemrxiv-2021-gx4mr

Organic Chemistry

Working Paper

Cross-conjugation controls the stabilities and photophysical properties of heteroazoarene photoswitches

Daniel Adrion, Steven Lopez

Version undefined posted 18 October 2021

Posted

Oct 18, 2021

10.26434/chemrxiv-2021-lx8tx

Chemical Engineering and Industrial Chemistry

Working Paper

Thermal aging of heteroatom substituted Keggin type aluminum oxo polycation solutions: Aggregation behavior and impacts on dissolved organic carbon and turbidity removal

Mohammad Shohel, Jack A. Smith, Margaret A. Carolan, Tori Z. Forbes

Version undefined posted 18 October 2021

Posted

Oct 18, 2021

10.26434/chemrxiv-2021-gw0h4

Polymer Science

Working Paper

Tunable and Recyclable Polyesters from CO2 and Butadiene

Rachel Rapagnani, Rachel Dunscomb, Alexandra Fresh, Ian Tonks

Version undefined posted 18 October 2021

Posted

Oct 18, 2021

10.26434/chemrxiv-2021-4b5js

Catalysis

Working Paper

Chemodivergent Organolanthanide Catalyzed C-H a-Mono-1 Borylation of Azines

Jacob O. Rothbaum, Alessandro Motta, Yosi Kratish, Tobin Marks

Version undefined posted 18 October 2021

Posted

Oct 18, 2021

10.26434/chemrxiv-2021-38h45

Catalysis

Working Paper

A One-pot Access to Diastereoselective Benzo[5,6]oxepino[2,3-c]pyrroles via Formal (5+2)-Annulation of Donor-/Acceptor-Type Aryl Vinyl diazosuccinimide with Ketones Under Silver Catalysis

Dr. Ramakrishna G. Bhat, Debasish Laha, Kajal B. Meher, Onkar S. Bankar

Version undefined posted 18 October 2021

Posted

Oct 18, 2021

10.26434/chemrxiv-2021-vv9hv

Analytical Chemistry

Working Paper

Comparison of 2D versus 3D diffusion analysis at Nanowire Electrodes: Finite element analysis and experimental study

Benjamin O'Sullivan, Shan O'Sullivan, Tarun Naruyan, Han Shao, Bernardo Patella, Ian Seymour, Rosalinda Inguanta, Alan O'Riordan

Version undefined posted 18 October 2021

Posted

Oct 18, 2021

10.26434/chemrxiv-2021-d24m3

Biological and Medicinal Chemistry

Working Paper

Molecular persistent luminescence imaging with porphyrin derivatives for ultrasensitive image-guided cancer surgery and drug screening

Xingchen Duan, Guoqiang Zhang, Shenglu Ji, Yiming Zhang, Jun Li, Hanlin Ou, Zhiyuan Gao, Guangxue Feng, Dan Ding

Version undefined posted 18 October 2021

Posted

Oct 18, 2021

10.26434/chemrxiv-2021-724wt

Chemical Engineering and Industrial Chemistry

Working Paper

In-situ fabrication of metal oxide nanocaps based on biphasic reactions with surface nanodroplets

Zixiang Wei, Tulsi Dabodiya, Jian Chen, Qiuyun Lu, Jiasheng Qian, Jia Meng, Hongbo Zeng, Hui Qian, Xuehua Zhang

Version undefined posted 18 October 2021

Posted

Oct 18, 2021

10.26434/chemrxiv-2021-7zh15

Inorganic Chemistry

Working Paper

G-quadruplex inducer/stabilizer pyridostatin targets SUB1 to promote cytotoxicity of a transplatinum complex

Yinzhu Hou, Tieliang Gan, Tiantian Fang, Yao Zhao, Qun Luo, Xingkai Liu, Luyu Qi, Yanyan Zhang, Feifei Jia, Juanjuan Han, Shumu Li, Shijun Wang, Fuyi Wang

Version undefined posted 18 October 2021

Posted

Oct 18, 2021

10.26434/chemrxiv-2021-p7zl5

Energy

Working Paper

Insights into Ionic Liquid Electrolyte Transport and Structure via Operando Raman Microspectroscopy

Jack Fawdon, Gregory Rees, Fabio La Mantia, Mauro Pasta

Version undefined posted 18 October 2021

Posted

Oct 18, 2021

10.26434/chemrxiv-2021-578hl

Physical Chemistry

Working Paper

Quantum Mechanics Enables "Freedom of Design" in Molecular Property Space

Leonardo Medrano Sandonas, Johannes Hoja, Brian G. Ernst, Alvaro Vazquez-Mayagoitia, Robert A. DiStasio Jr., Alexandre Tkatchenko

Version undefined posted 18 October 2021

Posted

Oct 18, 2021

10.26434/chemrxiv-2021-q9rc2

Inorganic Chemistry

Working Paper

Magnesium-Stabilised Transition Metal Formyl Complexes: Structures, Bonding, and Ethenediolate Formation

Joe Parr, Andrew J. P. White, Mark Crimmin

Version undefined posted 18 October 2021

Posted

Oct 18, 2021

10.26434/chemrxiv-2021-s5ch4

Earth, Space, and Environmental Chemistry

Working Paper

Using machine learning to estimate wildfire PM2.5 at California ZIP codes (2006-2020)

Rosana Aguilera, Nana Luo, Rupa Basu, Jun Wu, Alexander Gershunov, Tarik Benmarhnia

Version undefined posted 19 October 2021

Posted

Oct 19, 2021

10.26434/chemrxiv-2021-9hk6q

Analytical Chemistry

Working Paper

The Ion Pair Thermal Model of MALDI MS

Shiyue Fang

Version undefined posted 19 October 2021

Posted

Oct 19, 2021

10.26434/chemrxiv-2021-qkd7w

Polymer Science

Working Paper

Process for coating surfaces with a copolymer made from sulfur and dicyclopentadiene

Maximilian Mann, Bowen Zhang, Samuel Tonkin, Christopher Gibson, Zhongfan Jia, Tom Hasell, Justin Chalker

Version undefined posted 19 October 2021

Posted

Oct 19, 2021

10.26434/chemrxiv-2021-n91h4

Analytical Chemistry

Working Paper

Colloidal SERS sensors for inflammatory biomarker detection in urine for patient risk stratification

Rachel Kidd, William Anderson, Josh Prince, Akosua Agyemang-Prempeh, Peter Roach, Tracey Newman, Sumeet Mahajan

Version undefined posted 19 October 2021

Posted

Oct 19, 2021

10.26434/chemrxiv-2021-bsx14

Nanoscience

Working Paper

An eight-state molecular sequential switch featuring a dual single-bond rotation photoreaction

Aaron Gerwien, Benjamin Jehle, Marvin Irmler, Peter Mayer, Henry Dube

Version undefined posted 19 October 2021

Posted

Oct 19, 2021

10.26434/chemrxiv-2021-208vk

Biological and Medicinal Chemistry

Working Paper

Open Science Discovery of Oral Non-Covalent SARS-CoV-2 Main Protease Inhibitors

The COVID Moonshot Consortium, John Chodera, Alpha Lee, Nir London, Frank von Delft

Version undefined posted 19 October 2021

Posted

Oct 19, 2021

10.26434/chemrxiv-2021-585ks-v2

Inorganic Chemistry

Working Paper

New Hypercoordinating Organostannanes for the Modular Functionalization of Mono- and Polystannanes: Synthetic and Computational Studies

Jeffrey Pau, Jung-Won Choi, Kaitlyn Silverthorne, Mokhamed Ranne, R. Stephen Wylie, Robert Gossage, Alan Lough, Daniel Foucher

Version undefined posted 19 October 2021

Posted

Oct 19, 2021

10.26434/chemrxiv-2021-7gxtw

Catalysis

Working Paper

Understanding the reaction mechanism of Kolbe electrolysis on Pt anodes

Sihang Liu, Nitish Govindarajan, Hector Prats, Karen Chan

Version undefined posted 19 October 2021

Posted

Oct 19, 2021

10.26434/chemrxiv-2021-3n07b

Analytical Chemistry

Working Paper

Amyloid Plaque Polymorphism is Associated with Distinct Lipid Accumulations Revealed by Trapped Ion Mobility Mass Spectrometry Imaging (TIMS MSI)

Wojciech Michno, Patrick Wehrli, Srinivas Koutarapu, Christian Marsching, Karolina Minta, Junyue Ge, Sven Meyer, Henrik Zetterberg, Kaj Blennow, Corinna Henkel, Janina Oetjen, Carsten Hopf, Jörg Hanrieder

Version undefined posted 19 October 2021

Posted

Oct 19, 2021

10.26434/chemrxiv-2021-w1470

Theoretical and Computational Chemistry

Working Paper

Beyond conformational control: effects of noncovalent interactions on electronic properties of conjugated polymers

Bin Liu, Dario Rocca, He Yan, Ding Pan

Version undefined posted 19 October 2021

Posted

Oct 19, 2021

10.26434/chemrxiv-2021-l3n61-v3

Organic Chemistry

Working Paper

Unified Total Synthesis of the Brevianamide Alkaloids Enabled by Chemical Investigations into their Biosynthesis.

Robert C. Godfrey, Helen E. Jones, Nicholas J. Green, Andrew L. Lawrence

Version undefined posted 19 October 2021

Posted

Oct 19, 2021

10.26434/chemrxiv-2021-mpvpg

Catalysis

Working Paper

Enhancement of Electrocatalytic Oxygen Evolution by Chiral Molecular Functionalization of Hybrid 2D Electrodes

Yunchang Liang, Karla Banjac, Kévin Martin, Nicolas Zigon, Seunghwa Lee, Nicolas Vanthuyne, Felipe Andrés Garcés, José R. Galan-Mascaros, Xile Hu, Narcis Avarvari, Magalí Lingenfelder

Version undefined posted 19 October 2021

Posted

Oct 19, 2021

10.26434/chemrxiv-2021-gmp8j

Organic Chemistry

Working Paper

Development of a Modified System to Provide Improved Diastereocontrol in the Linear-Selective Cu-Catalyzed Reductive Coupling of Ketones and Allenamides

Dang Ho, Samantha Gargaro, Raphael Klake, Joshua Sieber

Version undefined posted 19 October 2021

Posted

Oct 19, 2021

10.26434/chemrxiv-2021-g2xbm

Theoretical and Computational Chemistry

Working Paper

Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory

Paul Calio, Don Truhlar, Laura Gagliardi

Version undefined posted 19 October 2021

Posted

Oct 19, 2021

10.26434/chemrxiv-2021-vzp57

Materials Science

Working Paper

Stability of oxidized states of ceria-supported PtOx particles under a wide range of gas-phase conditions

Jon Eunan Quinlivan Domínguez, Konstantin Neyman, Albert Bruix

Version undefined posted 19 October 2021

Posted

Oct 19, 2021

10.26434/chemrxiv-2021-rn4p1

Theoretical and Computational Chemistry

Working Paper

Benchmarking computational methods to calculate the octanol/water partition coefficients of a diverse set of organic molecules

Alondra López-Colón, Mariela E. Santiago-Mercado, Jonathan I. Aguirre-Santiago, Ariana de Jesús-Hernández, Jenlyan Negrón-Hernández, Luis M. Negrón, Dalvin D. Méndez-Hernández

Version undefined posted 19 October 2021

Posted

Oct 19, 2021

10.26434/chemrxiv-2021-bj24g

Biological and Medicinal Chemistry

Working Paper

Biophysical and in silico characterization of NrtA: A protein-based host for aqueous nitrate and nitrite recognition

Ke Ji, Kiheon Baek, Weicheng Peng, Kevin Alberto, Hedieh Torabifard, Steven Nielsen, Sheel Dodani

Version undefined posted 19 October 2021

Posted

Oct 19, 2021

10.26434/chemrxiv-2021-qxsr4

Catalysis

Working Paper

Intramolecular, Visible Light-Mediated Aza Paternò-Büchi Reactions of Unactivated Alkenes

Corinna Schindler, Dominique Blackmun, Stephen Chamness

Version undefined posted 19 October 2021

Posted

Oct 19, 2021

10.26434/chemrxiv-2021-vrn16

Organic Chemistry

Working Paper

Cross-Electrophile Coupling of Alcohols with Aryl and Vinyl Halides

Benjamin Chi, Jonas Widness, Michael Gilbert, Daniel Salgueiro, Kevin Garcia, Daniel Weix

Version undefined posted 19 October 2021

Posted

Oct 19, 2021

10.26434/chemrxiv-2021-33jp3

Materials Science

Working Paper

Cesium immobilization in metakaolin-based geopolymers elucidated by 133Cs solid state NMR spectroscopy

Michal Arbel Haddad, Yonatan Harnik, Yaron Schlosser, Amir Goldbourt

Version undefined posted 20 October 2021

Posted

Oct 20, 2021

10.26434/chemrxiv-2021-mq7kn

Materials Chemistry

Working Paper

Microscopic picture of molecular double doping

Thomas Bathe, Chuan-Ding Dong, Stefan Schumacher

Version undefined posted 20 October 2021

Posted

Oct 20, 2021

10.26434/chemrxiv-2021-v9q4z

Nanoscience

Working Paper

Protein corona formation around biocatalytic nanomotors unveiled by STORM

Tania Patino, Joaquin Llacer-Wintle, Silvia Pujals, Lorenzo Albertazzi, Samuel Sánchez

Version undefined posted 20 October 2021

Posted

Oct 20, 2021

10.26434/chemrxiv-2021-rhtps

Materials Chemistry

Working Paper

Pumping Between Phases With a Pulsed-Fuel Molecular Ratchet

Dean Thomas, Daniel Tetlow, Yansong Ren, Salma Kassem, Ulvi Karaca, David Leigh

Version undefined posted 20 October 2021

Posted

Oct 20, 2021

10.26434/chemrxiv-2021-fl7tv

Catalysis

Working Paper

An Electrochemical Ethylamine/Acetonitrile Redox Method for Ambient Hydrogen Storage

Dezhen Wu, Jialu Li, Libo Yao, Rongxuan Xie, Zhenmeng Peng

Version undefined posted 20 October 2021

Posted

Oct 20, 2021

10.26434/chemrxiv-2021-p8prg

Analytical Chemistry

Working Paper

Point-of-Need Disposable ELISA System for COVID-19 Serology Testing

Cody Carrell, Jeremy Link, Ilhoon Jang, James Terry, Michael Scherman, Zachary Call, Yosita Panraksa, David S. Dandy, Brian J. Geiss, Charles Henry

Version undefined posted 20 October 2021

Posted

Oct 20, 2021

10.26434/chemrxiv-2021-c4bmd-v3

Biological and Medicinal Chemistry

Working Paper

Trivalent PROTACs enhance protein degradation via combined avidity and cooperativity

Satomi Imaide, Kristin M. Riching, Nikolai Makukhin, Vesna Vetma, Claire Whitworth, Scott J. Hughes, Nicole Trainor, Sarah D. Mahan, Nancy Murphy, Angus Cowan, Kwok-Ho Chan, Conner Craigon, Andrea Testa, Chiara Maniaci, Marjeta Urh, Danette L. Daniels, Alessio Ciulli

Version undefined posted 20 October 2021

Posted

Oct 20, 2021

10.26434/chemrxiv-2021-7lbk4-v2

Analytical Chemistry

Working Paper

Supramolecular methods: the 8-hydroxypyrene-1,3,6-trisulfonic acid (HPTS) transport assay

Alexander Gilchrist, Patrick Wang, Israel Carreira-Barral, Daniel Alonso-Carrillo, Xin Wu, Roberto Quesada, Philip Alan Gale

Version undefined posted 20 October 2021

Posted

Oct 20, 2021

10.26434/chemrxiv-2021-43rq6-v2

Analytical Chemistry

Working Paper

Polyclonal aptamer libraries as binding entities on a graphene FET based biosensor for the discrimination of apo- and holo- retinol binding protein 4

Ann-Kathrin Kissmann, Jakob Andersson, Heinz Fabian Raber, Markus Krämer, Hu Xing, Dennis Horst Kubiczek, Anil Bozdogan, Patrik Aspermair, Wolfgang Knoll, Frank Rosenau

Version undefined posted 20 October 2021

Posted

Oct 20, 2021

10.26434/chemrxiv-2021-w1gg5

Biological and Medicinal Chemistry

Working Paper

Discovery of a novel class of D-amino acid oxidase (DAO) inhibitors with the Schrödinger computational platform

Haifeng Tang, Kristian Jensen, Evelyne Houang, Fiona McRobb, Sathesh Bhat, Mats Svensson, Art Bochevarov, Markus Dahlgren, Jeff Bell, Tyler Day, Leah Frye, Robert Skene, James Lewis, James Osborne, Jason Tierney, James Gordon, Maria Palomero-Vazquez, Caroline Gallati, Robert Chapman, Daniel Jones, Kim Hirst, Mark Sephton, Alka Chauhan, Andrew Sharpe, Piero Tardia, Elsa Dechaux, Andrea Taylor, Ross Waddell, Andrea Valentine, Holden Janssens, Omar Aziz, Dawn Bloomfield, Sandeep Ladha, Ian Fraser, John Ellard

Version undefined posted 20 October 2021

Posted

Oct 20, 2021

10.26434/chemrxiv-2021-dkf1k

Organic Chemistry

Working Paper

Carbodiphosphorane-Catalyzed Hydroboration of Ketones and Imines

Cara Aversa-Fleener, Daniel Chang, Allegra Liberman-Martin

Version undefined posted 20 October 2021

Posted

Oct 20, 2021

10.26434/chemrxiv-2021-zfvc9

Nanoscience

Working Paper

Impacts of Porous Silica-Nanoencapsulated Pesticide Applied to Soil on Plant Growth and Soil Microbial Community

Vinicius Bueno, Peiying Wang, Orfeo Harrisson, Stephane Bayen, Subhasis Ghoshal

Version undefined posted 21 October 2021

Posted

Oct 21, 2021

10.26434/chemrxiv-2021-rt454

Analytical Chemistry

Working Paper

Quantitative Characterization of Partitioning in Selection of DNA Aptamers for Protein Targets by Capillary Electrophoresis

An T. H. Le, Tong Y. Wang, Svetlana M. Krylova, Stanislav S. Beloborodov, Sergey Krylov

Version undefined posted 21 October 2021

Posted

Oct 21, 2021

10.26434/chemrxiv-2021-ptkdf

Biological and Medicinal Chemistry

Working Paper

Resolving the hydride transfer pathway in oxidative conversion of proline to pyrrole

Atanu Acharya, Dongqi Yi, Anna Pavlova, Vinayak Agarwal, James Gumbart

Version undefined posted 21 October 2021

Posted

Oct 21, 2021

10.26434/chemrxiv-2021-zb3wf

Theoretical and Computational Chemistry

Working Paper

Development and Application of ReaxFF Methodology for Understanding the Chemical Dynamics of Metal Carbonates in Aqueous Solutions

Nabankur Dasgupta, Chen Chen, Adri van Duin

Version undefined posted 21 October 2021

Posted

Oct 21, 2021

10.26434/chemrxiv-2021-v2rcx

Organic Chemistry

Working Paper

Perfluorocycloparaphenylenes: Fully fluorinated carbon nanorings by Ni-mediated one-pot synthesis

Kenichiro Itami, Hiroki Shudo, Motonobu Kuwayama, Masafumi Shimasaki, Taishi Nishihara, Youhei Takeda, Takuya Kuwabara, Akiko Yagi, Yasutomo Segawa

Version undefined posted 21 October 2021

Posted

Oct 21, 2021

10.26434/chemrxiv-2021-7kd63

Catalysis

Working Paper

Learning design rules for selective oxidation catalysts from high-throughput experimentation and artificial intelligence

Lucas Foppa, Christopher Sutton, Luca M. Ghiringhelli, Sandip De, Patricia Löser, Stephan Schunk, Ansgar Schaefer, Matthias Scheffler

Version undefined posted 21 October 2021

Posted

Oct 21, 2021

10.26434/chemrxiv-2021-1dl28

Inorganic Chemistry

Working Paper

Role of anionic backbone in NHC-stabilized coinage metal complexes: New precursors for atomic layer deposition

Nils Boysen, Anish Philip, Detlef Rogalla, Maarit Karppinen, Anjana Devi

Version undefined posted 21 October 2021

Posted

Oct 21, 2021

10.26434/chemrxiv-2021-0nrm1-v2

Theoretical and Computational Chemistry

Working Paper

CrabNet for explainable deep learning in materials science: bridging the gap between academia and industry

Anthony Wang, Mahamad Salah Mahmoud, Mathias Czasny, Aleksander Gurlo

Version undefined posted 21 October 2021

Posted

Oct 21, 2021

10.26434/chemrxiv-2021-b8ncl

Physical Chemistry

Working Paper

Wide-field Surface-Enhanced Coherent Anti-Stokes Raman Scattering Microscopy

Cheng Zong, Ran Cheng, Fukai Chen, Peng Lin, Meng Zhang, Zhicong Chen, Chen Yang, Ji-Xin Cheng

Version undefined posted 21 October 2021

Posted

Oct 21, 2021

10.26434/chemrxiv-2021-03xf4

Physical Chemistry

Working Paper

Revealing the contest between triplet-triplet exchange and triplet-triplet energy transfer coupling in correlated triplet pair states in singlet fission

Vibin Abraham, Nicholas Mayhall

Version undefined posted 21 October 2021

Posted

Oct 21, 2021

10.26434/chemrxiv-2021-5lhjx-v2

Catalysis

Working Paper

Engineering a Cytidine Aminotransferase for Biocatalytic Production of the Antiviral Molnupiravir

Ashleigh Burke, William Birmingham, Ying Zhuo, Bruna Zuculoto da Costa, Rebecca Crawshaw, Thomas Thorpe, Ian Rowles, James Finnigan, Simon J. Charnock, Sarah Lovelock, Nicholas Turner, Anthony Green, Carl Young

Version undefined posted 21 October 2021

Posted

Oct 21, 2021

10.26434/chemrxiv-2021-vfkqb-v3

Catalysis

Working Paper

Controlling the Optical and Catalytic Properties of Artificial Metalloenzyme Photocatalysts Using Chemogenetic Engineering

Yasmine S. Zubi, Bingqing Liu, Yifan Gu, Dipankar Sahoo, Jared Lewis

Version undefined posted 21 October 2021

Posted

Oct 21, 2021

10.26434/chemrxiv-2021-dr8n6

Organic Chemistry

Working Paper

Nickel-Catalyzed Decarboxylative Coupling of Redox-Active Esters with Aliphatic Aldehydes

Jichao Xiao, Zhenning Li, John Montgomery

Version undefined posted 21 October 2021

Posted

Oct 21, 2021

10.26434/chemrxiv-2021-4vb4w

Polymer Science

Working Paper

Combinatorial Polycation Synthesis and Causal Machine Learning Reveal Divergent Polymer Design Rules for Effective pDNA and Ribonucleoprotein Delivery

Ramya Kumar, Ngoc Le, Felipe Oviedo, Mary E. Brown, Theresa M. Reineke

Version undefined posted 21 October 2021

Posted

Oct 21, 2021

10.26434/chemrxiv-2021-cdmpf

Materials Science

Working Paper

Colorimetric quantification of linking in thermoreversible nanocrystal gel assemblies

Jiho Kang, Stephanie Valenzuela, Emily Lin, Manuel Dominguez, Zachary Sherman, Thomas Truskett, Eric Anslyn, Delia Milliron

Version undefined posted 21 October 2021

Posted

Oct 21, 2021

10.26434/chemrxiv-2021-712mq

Nanoscience

Working Paper

Superatomic Au25(SC2H5)18 Nanocluster under Pressure

Qing Tang, Fuhua Li, De-en Jiang

Version undefined posted 21 October 2021

Posted

Oct 21, 2021

10.26434/chemrxiv-2021-7r9s4

Theoretical and Computational Chemistry

Working Paper

Understanding the Origins of Changing the Product Specificity Properties of Arginine Methyltransferase PRMT7 by E181→D and E181→D/Q329→A Mutations: A QM/MM Study

Wan-Sheng Ren, Adua Rahman, Kai-Bin Jiang, Hao Deng, Yuan-Yuan Zhao, Wei-Jie Zhang, Kedian Liu, Ping Qian, Hong Guo

Version undefined posted 21 October 2021

Posted

Oct 21, 2021

10.26434/chemrxiv-2021-85xnl

Energy

Working Paper

Crystal Structure of the Intermediate Na2V2(PO4)3 Phase and Electrochemical Reaction Mechanisms in NaxV2(PO4)3 (1 ≤ x ≤ 4) System

Sunkyu Park, Ziliang Wang, Zeyu Deng, Iona Moog, Pieremanuele Canepa, François Fauth, Dany Carlier, Laurence Croguennec, Christian Masquelier, Jean-Noël Chotard

Version undefined posted 21 October 2021

Posted

Oct 21, 2021

10.26434/chemrxiv-2021-q6z1p

Organic Chemistry

Working Paper

NHCs and Visible Light Co-catalyzed 1,4-Sulfonylacylation of 1,3-Enynes for Tetrasubstituted Allenyl Ketones

Lihong Wang, Ruiyang Ma, Jiaqiong Sun, Guangfan Zheng, Qian Zhang

Version undefined posted 21 October 2021

Posted

Oct 21, 2021

10.26434/chemrxiv-2021-5c17l

Earth, Space, and Environmental Chemistry

Working Paper

On the Utility of Coated POSS-Polyimides for Vehicles in Very Low Earth Orbit (VLEO)

Timothy Minton, Thomas Schwartzentruber, Chenbiao Xu

Version undefined posted 21 October 2021

Posted

Oct 21, 2021

10.26434/chemrxiv-2021-x41bm-v2

Nanoscience

Working Paper

Flash nanoprecipitation for the production of endosomolytic polymersomes for cytosolic drug delivery

Hayden M Pagendarm, Payton T Stone, Jessalyn J Baljon, Mina H Aziz, Lucinda E Pastora, John T Wilson

Version undefined posted 21 October 2021

Posted

Oct 21, 2021

10.26434/chemrxiv-2021-7jfp9

Theoretical and Computational Chemistry

Working Paper

CACHE (Critical Assessment of Computational Hit-finding Experiments): A public-private partnership benchmarking initiative to enable the development of computational methods for hit-finding

Suzanne Ackloo, Rima Al-awar, Rommie E. Amaro, Cheryl H. Arrowsmith, Hatylas Azevedo, Robert A. Batey, Yoshua Bengio, Ulrich A.K. Betz, Cristian G. Bologa, John D. Chodera, Wendy D. Cornell, Ian Dunham, Gerhard F. Ecker, Kristina Edfeldt, Aled M. Edwards, Michael K. Gilson, Claudia R. Gordijo, Gerhard Hessler, Alexander Hillisch, Anders Hogner, John J. Irwin, Johanna M. Jansen, Daniel Kuhn, Andrew R. Leach, Alpha A. Lee, Uta Lessel, John Moult, Ingo Muegge, Tudor I. Oprea, Benjamin G. Perry, Patrick Riley, Kumar Singh Saikatendu, Vijayaratnam Santhakumar, Matthieu Schapira, Cora Scholten, Matthew H. Todd, Masoud Vedadi, Andrea Volkamer, Timothy M. Willson

Version undefined posted 22 October 2021

Posted

Oct 22, 2021

10.26434/chemrxiv-2021-rzq4n

Catalysis

Working Paper

Tuning the Electrochemical and Photophysical Properties of Osmium Complexes for Application in Photoredox Catalysis

Samantha Goldschmid, Eva Bednarova, Logan Beck, Katherine Xie, Nicholas Tay, Benjamin Ravetz, Jun Li, Candice Joe, Tomislav Rovis

Version undefined posted 22 October 2021

Posted

Oct 22, 2021

10.26434/chemrxiv-2021-jfmqq

Biological and Medicinal Chemistry

Working Paper

PAM-expanded Streptococcus thermophilus Cas9 C-to-T and C-to-G base editors for programmable base editing in mycobacteria

Quanjiang Ji, Hongyuan Zhang, Yifei Zhang, Wei-Xiao Wang, Weizhong Chen, Xia Zhang, Xingxu Huang, Wei Chen

Version undefined posted 22 October 2021

Posted

Oct 22, 2021

10.26434/chemrxiv-2021-nt3ts

Materials Chemistry

Working Paper

Stretchable and durable inverse vulcanized polymers with chemical and thermal recycling

Tom Hasell, Peiyao Yan, Wei Zhao, Samuel Tonkin, Justin Chalker, Tara Schiller

Version undefined posted 22 October 2021

Posted

Oct 22, 2021

10.26434/chemrxiv-2021-h3hwv

Theoretical and Computational Chemistry

Working Paper

Atomistic simulations of dopamine diffusion dynamics on a pristine graphene surface

Qizhang Jia, Cheng Yang, B. Jill Venton, Kateri H. DuBay

Version undefined posted 22 October 2021

Posted

Oct 22, 2021

10.26434/chemrxiv-2021-2fwxt

Theoretical and Computational Chemistry

Working Paper

Performance of chemical structure string representations for chemical image recognition using transformers

Kohulan Rajan, Christoph Steinbeck, Achim Zielesny

Version undefined posted 22 October 2021

Posted

Oct 22, 2021

10.26434/chemrxiv-2021-7c9wf-v2

Materials Chemistry

Working Paper

Dual-State Emission in Molecular Rotors with Reorientable Benzotriazole Acceptors

Lizbeth Rodríguez-Cortés, Federico Hernández, Mario Rodríguez, Rubén Toscano, Arturo Jiménez-Sánchez, Rachel Crespo-Otero, Braulio Rodríguez-Molina

Version undefined posted 22 October 2021

Posted

Oct 22, 2021

10.26434/chemrxiv-2021-6lmr3

Chemical Engineering and Industrial Chemistry

Working Paper

Water-mediated adhesion of oil sands on solid surfaces at low temperature

Qimeng Yang, Jae Bem You, Boran Tian, Shaofeng Sun, Dan Daniel, Qi Liu, Xuehua Zhang

Version undefined posted 22 October 2021

Posted

Oct 22, 2021

10.26434/chemrxiv-2021-f1zvq

Biological and Medicinal Chemistry

Working Paper

Don’t overweight weights: Evaluation of weighting strategies for multi-task bioactivity classification models

Lina Humbeck, Tobias Morawietz, Noe Sturm, Adam Zalewski, Simon Harnqvist, Wouter Heyndrickx, Matthew Holmes, Bernd Beck

Version undefined posted 22 October 2021

Posted

Oct 22, 2021

10.26434/chemrxiv-2021-zjxst

Organic Chemistry

Working Paper

Improved syntheses of halogenated benzene-1,2,3,4-tetracarboxylic diimides

Brian Zou, Kellie A. Stellmach, Stella M. Luo, Feven L. Gebresilassie, Cathy K. Zhang, Adam D. Bass, Daron E. Janzen, Dennis D. Cao

Version undefined posted 22 October 2021

Posted

Oct 22, 2021

10.26434/chemrxiv-2021-xcbvc

Energy

Working Paper

Transition metal migration and O2 formation underpin voltage hysteresis in oxygen-redox disordered rocksalt cathodes

Kit McColl, Robert A. House, Gregory J. Rees, Alexander G. Squires, Samuel W. Coles, Peter G. Bruce, Benjamin J. Morgan, M. Saiful Islam

Version undefined posted 22 October 2021

Posted

Oct 22, 2021

10.26434/chemrxiv-2021-bblhc

Energy

Working Paper

Visualizing reaction fronts and transport limitations in solid-state Li-S batteries via operando neutron imaging

Robert Bradbury, Georg F. Dewald, Marvin A. Kraft, Tobias Arlt, Nikolay Kardjilov, Jürgen Janek, Ingo Manke, Wolfgang G. Zeier, Saneyuki Ohno

Version undefined posted 22 October 2021

Posted

Oct 22, 2021

10.26434/chemrxiv-2021-vwnpt-v2

Catalysis

Working Paper

Elucidating the Role and Interplay of Nickel and Molybdenum Carbide Particles Supported on Zeolite Y in Methane Steam Reforming

Xianghui Zhang, Di Wu, Su Ha

Version undefined posted 22 October 2021

Posted

Oct 22, 2021

10.26434/chemrxiv-2021-crb15-v2

Theoretical and Computational Chemistry

Working Paper

Low scaling excited state calculation using block interaction product state

Ke Wang, Haibo Ma

Version undefined posted 22 October 2021

Posted

Oct 22, 2021

10.26434/chemrxiv-2021-pgk3x

Physical Chemistry

Working Paper

Molecular Simulations of Surfactant Adsorption on Iron Oxide from Hydrocarbon Solvents

Pablo Navarro Acero, Stephan Mohr, Marco Bernabei, Carlos Fernandez, Beatriz Dominguez, James Ewen

Version undefined posted 22 October 2021

Posted

Oct 22, 2021

10.26434/chemrxiv-2021-rxqz8

Catalysis

Working Paper

Ligand assisted hydrogenation of levulinic acid on Pt(111) from first principles calculations

Lars Gell, Karoliina Honkala

Version undefined posted 22 October 2021

Posted

Oct 22, 2021

10.26434/chemrxiv-2021-q6133

Analytical Chemistry

Working Paper

Oxygen Vacancy Modulated MnO2 Bi-Electrode System for Attomole-Level Pathogen Nucleic Acid Sequence Detection

Tanvi Agarkar, Vandana Kuttappan Nair, Sayantan Tripathy, Vipin Chawla, Souradyuti Ghosh, Ashvani Kumar

Version undefined posted 22 October 2021

Posted

Oct 22, 2021

10.26434/chemrxiv-2021-5dcm0

Materials Chemistry

Working Paper

Metal-organic frameworks as hypergolic additives for hybrid rockets

Olivier Jobin, Cristina Mottillo, Hatem M. Titi, Joseph M. Marrett, Mihails Arhangelskis, Robin D. Rogers, Bachar Elzein, Tomislav Friščić, Étienne Robert

Version undefined posted 22 October 2021

Posted

Oct 22, 2021

10.26434/chemrxiv-2021-v6ggv

Biological and Medicinal Chemistry

Working Paper

Design, Synthesis and Biological Evaluation of P2-modified Proline Analogues Targeting the HtrA Serine Protease in Chlamydia

Jimin Hwang, Natalie Strange, Rami Mazraanib, Matthew Philips, Allan Gamble, Wilhelmina Huston, Joel Tyndall

Version undefined posted 22 October 2021

Posted

Oct 22, 2021

10.26434/chemrxiv-2021-3nm6w

Organic Chemistry

Working Paper

Efficient Synthesis of Azido Sugars using Fluorosulfuryl Azide Diazotransfer Reagent

Chantelle J. Capicciotti, Joshua M. Kofsky, Gour C. Daskhan, Matthew S. Macauley

Version undefined posted 22 October 2021

Posted

Oct 22, 2021

10.26434/chemrxiv-2021-jdmn0

Biological and Medicinal Chemistry

Working Paper

Low cost and open source purification apparatus for GMP [13N]ammonia production

Farah Kamar, Michael S. Kovacs, Justin W. Hicks

Version undefined posted 22 October 2021

Posted

Oct 22, 2021

10.26434/chemrxiv-2021-wmmbt

Materials Chemistry

Working Paper

Aluminum Foil Anodes for Li-ion Rechargeable Batteries: The Role of Li Solubility within β-LiAl

Tianye Zheng, Dominik Kramer, Reiner Mönig, Steven Boles

Version undefined posted 22 October 2021

Posted

Oct 22, 2021

10.26434/chemrxiv-2021-rbw7j

Theoretical and Computational Chemistry

Working Paper

Liquid water simulation using hydrogen bond corrected SCAN and neural network potentials.

Timothy Duignan

Version undefined posted 22 October 2021

Posted

Oct 22, 2021

10.26434/chemrxiv-2021-7jxpq-v2

Catalysis

Working Paper

Study of Ruthenium-Contamination Effect on Oxygen Reduction Activity of Platinum-based PEMFC and DMFC Cathode Catalyst

Dima Kaplan, Polina Tereshchuk, Chen Olewsky, Liz Keinan, Ohad Ben Yehuda, Meital Shviro, Amir Natan, Emanuel Peled

Version undefined posted 22 October 2021

Posted

Oct 22, 2021

10.26434/chemrxiv-2021-qslj3

Organic Chemistry

Working Paper

Anion binding to a cationic europium(III) probe enables the first real-time assay of heparan sulfotransferase activity

Simon Wheeler, Stephen Butler, David Fernig, Yong Li, Sarah Hewitt, Colum Breen, Erin Robertson

Version undefined posted 22 October 2021

Posted

Oct 22, 2021

10.26434/chemrxiv-2021-4ftrg

Catalysis

Working Paper

Silylium ion Migration Dominated Hydroamidation of Siloxy-alkynes

Hengding Wang, Ling Jiang, Hongjun Fan

Version undefined posted 25 October 2021

Posted

Oct 25, 2021

10.26434/chemrxiv-2021-fvf7z

Theoretical and Computational Chemistry

Working Paper

Combining Generative Adversarial Network and First-Principles Based Microkinetics for Heterogeneous Catalyst Design

Atsushi Ishikawa

Version undefined posted 25 October 2021

Posted

Oct 25, 2021

10.26434/chemrxiv-2021-jth2r

Physical Chemistry

Working Paper

The Effect of Zero-Point Energy in Simulating Organic Reactions with Post-Transition State Bifurcation

Matthew Tremblay, Zhongyue John Yang

Version undefined posted 25 October 2021

Posted

Oct 25, 2021

10.26434/chemrxiv-2021-2x2tt

Organic Chemistry

Working Paper

Enantiomer stability of atropisomeric 1,5-disubstituted 1,2,3-triazoles

Fernanda Meloni, William Brittain, Louise Male, Cécile Le Duff, Benjamin Buckley, Andrew Leach, John Fossey

Version undefined posted 25 October 2021

Posted

Oct 25, 2021

10.26434/chemrxiv-2021-znd87

Biological and Medicinal Chemistry

Working Paper

A Reliable and Sustainable Multicomponent Access to Protein Degraders

Irene Preet Bhela, Alice Ranza, Marta Serafini, Tracey PIRALI

Version undefined posted 25 October 2021

Posted

Oct 25, 2021

10.26434/chemrxiv-2021-440t2-v2

Chemical Engineering and Industrial Chemistry

Working Paper

A Potential–dependent Thiele Modulus to Quantify the Effectiveness of Porous Electrocatalysts

Charles Wan, Katharine Greco, Amira Alazmi, Robert Darling, Yet- Ming Chiang, Fikile Brushett

Version undefined posted 25 October 2021

Posted

Oct 25, 2021

10.26434/chemrxiv-2021-cwqm0-v2

Analytical Chemistry

Working Paper

Stable and Reversible Functionalization and Super-Resolution Microscopy of Live Cell Membranes

Ahad Hossain, Joydeb Majumder, Cheng Bi, Fang Huang, Gaurav Chopra

Version undefined posted 25 October 2021

Posted

Oct 25, 2021

10.26434/chemrxiv-2021-jhv3b-v2

Inorganic Chemistry

Working Paper

Small but effective: potent light-weight additives modulate prenucleation clusters by specific interactions on the molecular level

Patrick Duchstein, Philipp I. Schodder, Simon Leupold, Thi Quynh Nhi Dao, Shifi Kababya, Maria R. Cicconi, Dominique de Ligny, Vitaliy Pipich, David Eike, Asher Schmidt, Dirk Zahn, Stephan E. Wolf

Version undefined posted 25 October 2021

Posted

Oct 25, 2021

10.26434/chemrxiv-2021-fvvwb-v3

Physical Chemistry

Working Paper

In silico all-atom approach to thermodiffusion in dilute aqueous solutions

Alejandro Diaz-Marquez, Guillaume STIRNEMANN

Version undefined posted 25 October 2021

Posted

Oct 25, 2021

10.26434/chemrxiv-2021-bht06-v2

Organic Chemistry

Working Paper

Construction of vicinal 4°/3°-carbons via reductive Cope rearrangement

Kristin Sobie, Matthew Albritton, Yinuo Yang, Mariana Alves, Adrian Roitberg, Alexander Grenning

Version undefined posted 25 October 2021

Posted

Oct 25, 2021

10.26434/chemrxiv-2021-rff1d

Organic Chemistry

Working Paper

Efficient Synthesis and Functionalization of 3-Bromo Naphtho[2,3b]thiophene

Emily Burke, Erin Welsh, Katherine Robertson, Alexander Speed

Version undefined posted 25 October 2021

Posted

Oct 25, 2021

10.26434/chemrxiv-2021-03nzq

Organic Chemistry

Working Paper

Guest-induced misfolding of a crown-ether-functionalized ortho-phenylene

Sumalatha Peddi, Molly C. Bookout, Gopi Nath Vemuri, C. Scott Hartley

Version undefined posted 25 October 2021

Posted

Oct 25, 2021

10.26434/chemrxiv-2021-r4dlq

Catalysis

Working Paper

Mapping Ambiphile Reactivity Trends in the Anti-(Hetero)annulation of Non-Conjugated Alkenes via Pd(II)/Pd(IV) Catalysis

Hui-Qi Ni, Phillippa Cooper, Shouliang Yang, Fen Wang, Neal Sach, Pranali Bedekar, Joyann Donaldson, Michelle Tran-Dubé, Indrawan McAlpine, Keary Engle

Version undefined posted 25 October 2021

Posted

Oct 25, 2021

10.26434/chemrxiv-2021-fzjx8

Organic Chemistry

Working Paper

Phosphonic acid appended naphthalenediimide molecular receptor for saccharides and aminoglycoside antibiotics recognition

Kamalakar P. Nandre, Sidhanath Vishwanath Bhosale

Version undefined posted 25 October 2021

Posted

Oct 25, 2021

10.26434/chemrxiv-2021-6cx69

Biological and Medicinal Chemistry

Working Paper

Discovery of novel orexin receptor antagonists using a 1,3,5-trioxazatriquinans bearing multiple effective residues (TriMER) library

Tsuyoshi Saitoh, Mao Amezawa, Jumpei Horiuchi, Yasuyuki Nagumo, Naoshi Yamamoto, Noriki Kutsumura, Ryuichiro Oshita, Akihisa Tokuda, Yoko Irukayama-Tomobe, Yasuhiro Ogawa, Yukiko Ishikawa, Emi Hasegawa, Takeshi Sakurai, Yasuo Uchida, Tetsu Sato, Hiroaki Gouda, Ryuji Tanimura, Masashi Yanagisawa, Hiroshi Nagase

Version undefined posted 25 October 2021

Posted

Oct 25, 2021

10.26434/chemrxiv-2021-08md1

Theoretical and Computational Chemistry

Working Paper

The modelling of multi-resonant thermally activated delayed fluorescence emitters – properly accounting for electron correlation is key!

David Hall, Juan Carlos Sancho, Anton Pershin, David Beljonne, Eli Zysman-Colman, Yoann Olivier

Version undefined posted 25 October 2021

Posted

Oct 25, 2021

10.26434/chemrxiv-2021-496gn

Theoretical and Computational Chemistry

Working Paper

Regularized Second Order Møller-Plesset Theory: A More Accurate Alternative to Conventional MP2 for Noncovalent Interactions and Transition Metal Thermochemistry for the Same Compute Cost

James Shee, Matthias Loipersberger, Adam Rettig, Joonho Lee, Martin Head-Gordon

Version undefined posted 25 October 2021

Posted

Oct 25, 2021

10.26434/chemrxiv-2021-4gqbq

Organic Chemistry

Working Paper

Mechanochemical Nucleophilic Substitution of Alcohols via Isouronium Intermediates

Tatsiana Dalidovich, Jagadeesh Varma Nallaparaju, Tatsiana Shalima, Riina Aav, Dzmitry G. Kananovich

Version undefined posted 25 October 2021

Posted

Oct 25, 2021

10.26434/chemrxiv-2021-kgcx5

Energy

Working Paper

Polymorphism of Garnet Solid Electrolytes and Its Implications on Grain Level Chemo-Mechanics

Marm Dixit, Bairav Vishugopi, Wahid Zaman, Peter Kenesei, Jun-Sang Park, Jon Almer, Partha Mukherjee, Kelsey Hatzell

Version undefined posted 25 October 2021

Posted

Oct 25, 2021

10.26434/chemrxiv-2021-516z8

Materials Science

Working Paper

Microporous covalent organic frameworks for sulfur hexafluoride capture and separation

Qiaobo Liao, Haocheng Xu, Can Ke, Yiying Zhang, Qingwen Han, Yifan Zhang, Yang Xu, Kai Xi

Version undefined posted 25 October 2021

Posted

Oct 25, 2021

10.26434/chemrxiv-2021-krrm4

Chemical Education

Working Paper

Principal Component Analysis (PCA) and Statistical Tests Using Factoshiny and R Commander.

Endler Marcel Borges, Matheus Fernandes Filgueiras

Version undefined posted 25 October 2021

Posted

Oct 25, 2021

10.26434/chemrxiv-2021-wt2ck

Inorganic Chemistry

Working Paper

An [FeIII30] molecular metal oxide

Euan Brechin, Alice Dearle, Daniel Cutler, Marco Coletta, Edward Lee, Sourav Dey, Sergio Sanz, Hector Fraser, Gary Nichol, Gopalan Rajaraman, Juergen Schnack, Lee Cronin

Version undefined posted 26 October 2021

Posted

Oct 26, 2021

10.26434/chemrxiv-2021-4l0cv

Chemical Engineering and Industrial Chemistry

Working Paper

Sustainable polyesters via direct functionalization of lignocellulosic sugars

Lorenz Manker, Graham Dick, Adrien Demongeot, Maxime Hédou, Christèle Rayroud, Thibault Rambert, Marie Jones, Irina Sulaeva, Yves Leterrier, Antje Potthast, Francois Maréchal, Véronique Michaud, Harm-Anton Klok, Jeremy Luterbacher

Version undefined posted 26 October 2021

Posted

Oct 26, 2021

10.26434/chemrxiv-2021-9xwlh

Catalysis

Working Paper

Acetate Facilitated Nickel Catalyzed Coupling of Aryl Chlorides and Alkyl Thiols

Regina M. Oechsner, J. Philipp Wagner, Ivana Fleischer

Version undefined posted 26 October 2021

Posted

Oct 26, 2021

10.26434/chemrxiv-2021-tgvjk

Analytical Chemistry

Working Paper

Ultra-high sensitivity measurement of DNA sequences with conducting polymer-modified electrodes: mechanism, large-scale manufacture, and prospects for rapid polymerase chain reaction measurement (e-PCR)

Bicheng Zhu, Thomas Kerr-Philips, Zahraa Al-Ghaus, Eddie Chan, David Barker, Clive Evans, Jadranka Travas-Sejdic, David Williams

Version undefined posted 26 October 2021

Posted

Oct 26, 2021

10.26434/chemrxiv-2021-hnpk3

Biological and Medicinal Chemistry

Working Paper

Antiplasmodial diterpenoid alkaloid from Aconitum heterophyllum: Isolation, characterization, and UHPLC-DAD based quantification

Anmol -, Surekha Kumari, Rakesh Kumar, Raman Singh, Gaurav Aggarwal, Prakhar Agrawal, Dinkar Sahal, Upendra Sharma

Version undefined posted 26 October 2021

Posted

Oct 26, 2021

10.26434/chemrxiv-2021-b2smg

Catalysis

Working Paper

Exponential Amplification by Redox Cross-Catalysis and Unmasking of Doubly Protected Molecular Probes

Justine Pallu, Charlie Rabin, Pan Hui, Thamires Moreira, Corentin Calvet, Benoît LIMOGES, François Mavré, Mathieu Branca

Version undefined posted 26 October 2021

Posted

Oct 26, 2021

10.26434/chemrxiv-2021-182xm

Catalysis

Working Paper

Highly efficient water oxidation via a bimolecular reaction mechanism on rutile structured mixed-metal oxyfluorides

Zahra Gohari-Bajestani, Xiao Wang, Amandine Guiet, Romain Moury, Jean-Marc Grenèche, Annie Hémon-Ribaud, Yuxuan Zhang, Daniel Chartrand, Vincent Maisonneuve, Ali Seifitokaldani, Nikolay Kornienko, Jérôme Lhoste

Version undefined posted 26 October 2021

Posted

Oct 26, 2021

10.26434/chemrxiv-2021-8w57d

Biological and Medicinal Chemistry

Working Paper

Flipping the switch: reverse-demand voltage-sensitive fluorophores

Jack McCann, Brittany Benlian, Isaac Knudson, Evan Miller

Version undefined posted 26 October 2021

Posted

Oct 26, 2021

10.26434/chemrxiv-2021-w6h5m

Materials Science

Working Paper

A response surface model to predict and experimentally tune the chemical, magnetic and optoelectronic properties of oxygen-doped boron nitride

Ravi Shankar, Elan Mistry, Daphne Lubert-Perquel, Irena Nevjestic, Sandrine Heutz, Camille Petit

Version undefined posted 26 October 2021

Posted

Oct 26, 2021

10.26434/chemrxiv-2021-zbgbj

Organic Chemistry

Working Paper

Synergistic Experimental and Computational Investigation of the Bioorthogonal Reactivity of Substituted Aryltetrazines

Umberto Battisti, Rocío García-Vázquez, Dennis Svatunek, Barbara Herrmann, Andreas Löffler, Hannes Mikula, Matthias Herth

Version undefined posted 26 October 2021

Posted

Oct 26, 2021

10.26434/chemrxiv-2021-2kn3l

Analytical Chemistry

Working Paper

Rapid quantification of Psilocybin with reversed-phase HPLC and single-wavelength detection

Alexzander Samuelsson, Eric Janusson, Sajni Shah, Markus Roggen

Version undefined posted 26 October 2021

Posted

Oct 26, 2021

10.26434/chemrxiv-2021-70mm1

Materials Chemistry

Working Paper

Illuminating mechanochemical reactions by combining real-time fluorescence emission monitoring and periodic time-dependent density-functional calculations

Patrick A. Julien, Mihails Arhangelskis, Luzia S. Germann, Martin Etter, Robert E. Dinnebier, Andrew J. Morris, Tomislav Friscic

Version undefined posted 26 October 2021

Posted

Oct 26, 2021

10.26434/chemrxiv-2021-lw8sm

Physical Chemistry

Working Paper

Crystal-chemical and biological controls of trace and minor element incorporation into magnetite nanocrystals

Matthieu Amor, Damien Faivre, Daniel M. Chevrier

Version undefined posted 26 October 2021

Posted

Oct 26, 2021

10.26434/chemrxiv-2021-j7qj2

Physical Chemistry

Working Paper

First-principles interpretation of electron transport though single-molecule junctions using molecular dynamics of electron attached states

Dávid P. Jelenfi, Attila Tajti, Péter G. Szalay

Version undefined posted 26 October 2021

Posted

Oct 26, 2021

10.26434/chemrxiv-2021-ffx9c

Organic Chemistry

Working Paper

Prediction of the chemical context for Buchwald-Hartwig coupling reactions

Samuel Genheden, Agnes Mårdh, Gustav Lahti, Ola Engkvist, Simon Olsson, Thierry Kogej

Version undefined posted 26 October 2021

Posted

Oct 26, 2021

10.26434/chemrxiv-2021-87hqt

Materials Science

Working Paper

Recommendation System to Predict Missing Adsorption Properties of Nanoporous Materials

Arni Sturluson, Ali Raza, Grant D. McConachie, Daniel Siderius, Xiaoli Fern, Cory Simon

Version undefined posted 26 October 2021

Posted

Oct 26, 2021

10.26434/chemrxiv-2021-lfljk-v4

Theoretical and Computational Chemistry

Working Paper

Probing Chirality across the Electromagnetic Spectrum with the Full Semi-classical Light--Matter Interaction

Martin van Horn, Trond Saue, Nanna List

Version undefined posted 27 October 2021

Posted

Oct 27, 2021

10.26434/chemrxiv-2021-j1hcz-v2

Catalysis

Working Paper

Developing simple boranes as phase transfer catalysts for nucleophilic fluorination using CsF

Sven Kirschner, Matthew Peters, Kang Yuan, Marina Uzelac, Michael Ingleson

Version undefined posted 27 October 2021

Posted

Oct 27, 2021

10.26434/chemrxiv-2021-ftrfx

Materials Science

Working Paper

DiSCoVeR: a Materials Discovery Screening Tool for High Performance, Unique Chemical Compositions

Sterling Baird, Tran Diep, Taylor Sparks

Version undefined posted 27 October 2021

Posted

Oct 27, 2021

10.26434/chemrxiv-2021-5l2f8-v3

Biological and Medicinal Chemistry

Working Paper

Synthesis and anticancer evaluation of 4’-thio and 4’-sulfinyl pyrimidine nucleoside analogues

Mieke Guinan, Ningwu Huang, Chris Hawes, Marcelo Lima, Gavin Miller, Mark Smith

Version undefined posted 27 October 2021

Posted

Oct 27, 2021

10.26434/chemrxiv-2021-2z569

Materials Chemistry

Working Paper

Exploring Polycrystalline Materials: High-throughput Phase Elucidation Using Serial Rotation Electron Diffraction

Yi Luo, Bin Wang, Stef Smeets, Junliang Sun, Weimin Yang, Xiaodong Zou

Version undefined posted 27 October 2021

Posted

Oct 27, 2021

10.26434/chemrxiv-2021-34v44

Organic Chemistry

Working Paper

Conversion of carboxylic acids to potassium acyltrifluoroborates (KATs) by Cu-catalyzed borylation of mixed anhydrides

Pinku Tung, Anne Schuhmacher, Philipp Schilling, Jeffrey Bode, Neal Mankad

Version undefined posted 27 October 2021

Posted

Oct 27, 2021

10.26434/chemrxiv-2021-jt414

Analytical Chemistry

Working Paper

Elucidating Effects of Orbital Delocalization on Electrochemiluminescent Efficiency for Carbon Nitrides

Yanfeng Fang, Yuhua Hou, Hong Yang, Wang Li, Jin Ma, Dan Han, Xuwen Cao, Songqin Liu, Yanfei Shen, Yuanjian Zhang

Version undefined posted 27 October 2021

Posted

Oct 27, 2021

10.26434/chemrxiv-2021-dnlsm

Physical Chemistry

Working Paper

Enhancement of photoacoustic spectroscopy with sorption enrichment for ppt-level benzene detection

Juho Karhu, Tuomas Hieta

Version undefined posted 27 October 2021

Posted

Oct 27, 2021

10.26434/chemrxiv-2021-81d73

Materials Chemistry

Working Paper

Dimethoxytriazine-Triazole Linked Mesoporous Silica Hybrid Sorbent for Cationic Dyes Adsorption

Ali Saad, Khouloud Jlassi, Manef Abderrabba, Mohamed CHEHIMI

Version undefined posted 27 October 2021

Posted

Oct 27, 2021

10.26434/chemrxiv-2021-px470

Chemical Engineering and Industrial Chemistry

Working Paper

Thermodynamic Modeling of CO2 Separation Systems with Soluble, Redox-Active Capture Species

Lauren E. Clarke, McLain E. Leonard, T. Alan Hatton, Fikile R. Brushett

Version undefined posted 27 October 2021

Posted

Oct 27, 2021

10.26434/chemrxiv-2021-2dqk6

Energy

Working Paper

Origin of the high specific capacity in sodium manganese hexacyanomanganate

Kevin Hurlbutt, Feliciano Giustino, George Volonakis, Mauro Pasta

Version undefined posted 27 October 2021

Posted

Oct 27, 2021

10.26434/chemrxiv-2021-70pvw

Materials Chemistry

Working Paper

Active Meta-Learning for Predicting and Selecting Perovskite Crystallization Experiments

Venkateswaran Shekar, Gareth Nicholas, Mansoor Ani Najeeb, Margaret Zeile, Vincent Yu, Xiaorong Wang, Dylan Slack, Zhi Li, Philip Nega, Emory Chan, Alexander Norquist, Joshua Schrier, Sorelle Friedler

Version undefined posted 27 October 2021

Posted

Oct 27, 2021

10.26434/chemrxiv-2021-tfdmc

Biological and Medicinal Chemistry

Working Paper

Genetic Encoding of Cyanopyridylalanine for In-Cell Protein Macrocyclization by the Nitrile-Aminothiol Click Reaction

Elwy Abdelkader, Haocheng Qianzhu, Josemon George, Rebecca Frkic, Colin Jackson, Christoph Nitsche, Gottfried Otting, Thomas Huber

Version undefined posted 27 October 2021

Posted

Oct 27, 2021

10.26434/chemrxiv-2021-r5dn6

Catalysis

Working Paper

Metal-catalyzed organic reactions by Resonant Acoustic Mixing

Lori Gonnet, Cameron Lennox, Jean-Louis Do, Ivani Malvestiti, Stefan Koenig, Karthik Nagapudi, Tomislav Friscic

Version undefined posted 27 October 2021

Posted

Oct 27, 2021

10.26434/chemrxiv-2021-gj7tq

Organometallic Chemistry

Working Paper

Carbene-metal complexes as molecular scaffolds for construction of through-space TADF emitters

Armands Ruduss, Baiba Turovska, Sergey Belyakov, Kitija Stucere, Aivars Vembris, Kaspars Traskovskis

Version undefined posted 28 October 2021

Posted

Oct 28, 2021

10.26434/chemrxiv-2021-f5m4p

Biological and Medicinal Chemistry

Working Paper

Perplexity-based molecule ranking and bias estimation of chemical language models

Michael Moret, Francesca Grisoni, Paul Katzberger, Gisbert Schneider

Version undefined posted 28 October 2021

Posted

Oct 28, 2021

10.26434/chemrxiv-2021-zv6f1-v2

Organometallic Chemistry

Working Paper

Expedient Synthesis of Bis(imidazolium) Dichloride Salts and Bis(NHC) Complexes from Imidazoles using DMSO as a Key Polar Additive

Kyle Penn, Evan Anders, Vincent Lindsay

Version undefined posted 28 October 2021

Posted

Oct 28, 2021

10.26434/chemrxiv-2021-4h434

Materials Chemistry

Working Paper

Water Capture Mechanisms at Zeolitic Imidazolate Framework Interfaces

Jackson Wagner, Kelly Hunter, Francesco Paesani, Wei Xiong

Version undefined posted 28 October 2021

Posted

Oct 28, 2021

10.26434/chemrxiv-2021-msrmr-v3

Biological and Medicinal Chemistry

Working Paper

Boronic ester derivative-dependent activity of parthenolide analogues

Xingjian Li, George Williams, Alex Quy, Yiming Zhao, Louise Male, Eric Anslyn, Tatjana Stankovic, Andrew Leach, Angelo Agathanggelou, John Fossey

Version undefined posted 28 October 2021

Posted

Oct 28, 2021

10.26434/chemrxiv-2021-hzfk2-v2

Materials Science

Working Paper

Conduction Band Engineering of Half-Heusler Thermoelectrics Using Orbital Chemistry

Shuping Guo, Shashwat Anand, Madison K. Brod, Yongsheng Zhang, G. Jeffrey Snyder

Version undefined posted 28 October 2021

Posted

Oct 28, 2021

10.26434/chemrxiv-2021-vj65l

Biological and Medicinal Chemistry

Working Paper

Extended Mechanism and Rate-Limiting Step of the Plasminogen Activator Staphylokinase Revealed by Global Kinetic Analysis

Martin Toul, Dmitri Nikitin, Martin Marek, Jiri Damborsky, Zbynek Prokop

Version undefined posted 28 October 2021

Posted

Oct 28, 2021

10.26434/chemrxiv-2021-x5qdj

Inorganic Chemistry

Working Paper

Frustrated Lewis Pair Stabilized Phosphoryl Nitride (NPO), a Mono Phosphorus Analogue of Nitrous Oxide (N2O)

André Eckhardt, Martin-Louis Riu, Peter Müller, Christopher Cummins

Version undefined posted 28 October 2021

Posted

Oct 28, 2021

10.26434/chemrxiv-2021-xz4qh

Organic Chemistry

Working Paper

Synthesis of the Macrolactone Cores of Maltepolides via a Diene–Ene Ring-Closing Metathesis Strategy

Man Ki Sit, Hui Hui Cao, Yan-Dong Wu, Tsz Chun Yip, Lars Eric Bendel, Wen Zhang, Wei-Min Dai

Version undefined posted 28 October 2021

Posted

Oct 28, 2021

10.26434/chemrxiv-2021-1bk8t

Inorganic Chemistry

Working Paper

Precise manipulation of electron transfers in clustered five redox sites

Hitoshi Izu, Mio Kondo, Masaya Okamura, Misa Tomoda, Sze Koon Lee, Takuya Akai, Vijayendran Praneeth, Mari Kanaike, Satoshi Kawata, Shigeyuki Masaoka

Version undefined posted 28 October 2021

Posted

Oct 28, 2021

10.26434/chemrxiv-2021-n3jtl

Catalysis

Working Paper

Towards automation of operando experiments: A case study in contactless conductivity measurements

Peter Kraus, Elisabeth Wolf, Charlotte Prinz, Giulia Bellini, Annette Trunschke, Robert Schlögl

Version undefined posted 28 October 2021

Posted

Oct 28, 2021

10.26434/chemrxiv-2021-mh17g

Catalysis

Working Paper

Crystal Phase Mediated Restructuring of Pt on TiO2 with Tunable Re-activity: Redispersion versus Reshaping

Xiaoben Zhang, Zhimin Li, Wei Pei, Gao Li, Wei Liu, Pengfei Du, Zhen Wang, Zhaoxian Qin, Si Zhou, Jijun Zhao, Bing Yang, Wenjie Shen

Version undefined posted 28 October 2021

Posted

Oct 28, 2021

10.26434/chemrxiv-2021-cq50f

Materials Science

Working Paper

Simultaneous enhancement of thermally activated delayed fluorescence and photoluminescence quantum yield via homoconjugation

Stephanie Montanaro, Piotr Pander, Mark Elsegood, Simon Teat, Andrew Bond, Iain Wright, Daniel Congrave, Marc Etherington

Version undefined posted 29 October 2021

Posted

Oct 29, 2021

10.26434/chemrxiv-2021-p3h9s-v2

Biological and Medicinal Chemistry

Working Paper

Active site sequence representation of human kinases outperforms full sequence for affinity prediction and inhibitor generation: 3D effects in a 1D model

Jannis Born, Tien Huynh, Astrid Stroobants, Wendy Cornell, Matteo Manica

Version undefined posted 29 October 2021

Posted

Oct 29, 2021

10.26434/chemrxiv-2021-np7xj-v4

Materials Chemistry

Working Paper

The Orbital Origins of Chemical Bonding in Phase-Change Materials

Jan Hempelmann, Peter C. Müller, Christina Ertural, Richard Dronskowski

Version undefined posted 29 October 2021

Posted

Oct 29, 2021

10.26434/chemrxiv-2021-6x89w

Theoretical and Computational Chemistry

Working Paper

Nonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping

Yinan Shu, Linyao Zhang, Shaozeng Sun, Yudong Huang, Donald Truhlar, Xiye Chen

Version undefined posted 29 October 2021

Posted

Oct 29, 2021

10.26434/chemrxiv-2021-8w6fx

Organic Chemistry

Working Paper

Sulfur and azobenzenes, a profitable liaison: straightforward synthesis of photoswitchable thioglycosides with tunable properties

Jonathan Berry, Thisbe Lindhorst, Guillaume Despras

Version undefined posted 29 October 2021

Posted

Oct 29, 2021

10.26434/chemrxiv-2021-mljwx-v2

Biological and Medicinal Chemistry

Working Paper

Surface modification of carbon dots with tetraalkylammonium moieties for fine tuning their antibacterial activity

Elizaveta Sviridova, Alexandre Barras, Evgenii Plotnikov, Antonio Di Martino, Dominique Deresmes, Ksenia Nikiforova, Marina Trusova, Sabine Szunerits, Olga Guselnikova, Pavel Postnikov, Rabah Boukherroub

Version undefined posted 29 October 2021

Posted

Oct 29, 2021

10.26434/chemrxiv-2021-012c7

Physical Chemistry

Working Paper

Orbital-Dependent Photodynamics of Strongly Correlated Clusters

Jacob Garcia, Scott Sayres

Version undefined posted 29 October 2021

Posted

Oct 29, 2021

10.26434/chemrxiv-2021-3c1hs

Physical Chemistry

Working Paper

Communication: Effect of Oxidation on Excited State Dynamics of Neutral TinO2n-x (n<10, x<4) Clusters

Jacob Garcia, Lauren Heald, Ryan Shaffer, Scott Sayres

Version undefined posted 29 October 2021

Posted

Oct 29, 2021

10.26434/chemrxiv-2021-h6zj9

Inorganic Chemistry

Working Paper

Broadening the scope of uranyl photoreactivity: The oxidation of a uranyl complex anion in solid-state materials

Jordan A. Herder, Aaron D. Nicholas, Christopher L. Cahill

Version undefined posted 29 October 2021

Posted

Oct 29, 2021

10.26434/chemrxiv-2021-4jrd8

Materials Chemistry

Working Paper

Metalation/De-metalation as a Post-Gelation Strategy to Tune the Mechanical Properties of Catenane-Crosslinked Gels

Mark A. Nosiglia, Nathan D. Colley, Mark S. Palmquist, Abigail O. Delawder, Sheila L. Tran, Gray H. Harlan, Jonathan C. Barnes

Version undefined posted 29 October 2021

Posted

Oct 29, 2021

10.26434/chemrxiv-2021-7hj2k

Theoretical and Computational Chemistry

Working Paper

Machine Learning of Reaction Properties via Learned Representations of the Condensed Graph of Reaction

Esther Heid, William H. Green

Version undefined posted 29 October 2021

Posted

Oct 29, 2021

10.26434/chemrxiv-2021-frfhz-v2

Catalysis

Working Paper

Near-infrared-active upconverting niobium-doped black titanium dioxide photocatalysts

Collins Nganou, Andrew Carrier, Ali Shafiee, Naizhen Yu, Ken Oakes, Xu Zhang

Version undefined posted 29 October 2021

Posted

Oct 29, 2021

10.26434/chemrxiv-2021-gx5k9

Physical Chemistry

Working Paper

Ionic Screening in Bulk and under Confinement

Johannes Zeman, Svyatoslav Kondrat, Christian Holm

Version undefined posted 29 October 2021

Posted

Oct 29, 2021

10.26434/chemrxiv-2021-dkwcm

Catalysis

Working Paper

Universal promotion of heterogeneous olefin metathesis catalysts by controlling dynamic active site renewal

Terry Z. H. Gani, Zachariah J. Berkson, Ran Zhu, Jong Hun Kang, John R. Di Iorio, Ka Wing Chan, Daniel F. Consoli, Sohel K. Shaikh, Christophe Copéret, Yuriy Román-Leshkov

Version undefined posted 29 October 2021

Posted

Oct 29, 2021

10.26434/chemrxiv-2021-140tk

Catalysis

Working Paper

Untethering sparteine: 1,3-diamine ligand for asymmetric synthesis in water

Fanyun Zeng, Chen Chen, Liu Liu, Yifan Li, Bo Li, Guotao Lin, Shihao Huang, Mingyu Zhang, Yuting Yan, Yuan Zhang, Yanfeng Dang, Jianhui Huang

Version undefined posted 29 October 2021

Posted

Oct 29, 2021

10.26434/chemrxiv-2021-tlgj2-v3

Inorganic Chemistry

Working Paper

Competitive Gold/Nickel Transmetalation

Mitchell Demchuk, Joseph Zurakowski, Brady Austen, David Nelson, Marcus Drover

Version undefined posted 29 October 2021

Posted

Oct 29, 2021

10.26434/chemrxiv-2021-kszpg

Catalysis

Working Paper

PdO self-assembly on zeolite SSZ-13 with rows of O3Al(IV)OH selectively incorporated in PdO(101) facets for moisture-resistant methane oxidation

Libor Kovarik, Nicholas Jaegers, Janos Szanyi, Miroslaw Derewinski, Yong Wang, Konstantin Khivantsev

Version undefined posted 29 October 2021

Posted

Oct 29, 2021

10.26434/chemrxiv-2021-qrd13

Organometallic Chemistry

Working Paper

CO Reductive Oligomerization by a Divalent Thulium Complex and CO2-Induced Functionalization

Thomas Simler, Karl N. McCabe, Laurent Maron, Gregory Nocton

Version undefined posted 29 October 2021

Posted

Oct 29, 2021

10.26434/chemrxiv-2021-vsjxz

Biological and Medicinal Chemistry

Working Paper

Molecular understanding of GPR120 agonist binding using homology modeling and molecular dynamics

suyash pant, V Ravichandiran

Version undefined posted 29 October 2021

Posted

Oct 29, 2021

10.26434/chemrxiv-2021-s23lv

Archive October 2021

Automated High Throughput pKa and Distribution Coefficient Measurements of Pharmaceutical Compounds for the SAMPL8 Blind Prediction Challenge

Mechanism and Origin of Remote Stereocontrol in the Organocatalytic C(sp2)-H Alkylation using Nitroalkanes as Alkylating Agents

A SHORT COMMUNICATION ON INHIBITORY AGENTS AGAINST SARS-COV2: VIRTUAL SCREENING AND DRUG REPURPOSING STUDIES

A Dual CuH- and Pd-Catalyzed Stereoselective Synthesis of Highly Substituted 1,3-Dienes

Ruffling is Essential for Staphylococcus aureus IsdG-catalyzed Degradation of Heme to Staphylobilin

Absolute Configuration of Bromofluoroiodomethane after Preparative Gas Chromatographic Separation

Multiplexed screening of thousands of natural products for protein-ligand binding in native mass spectrometry

Co(II) Amide, Pyrrolate, and Aminopyridinate Complexes: Assessment of their Manifold Structural Chemistry and Thermal Properties

Sustainable nitrate production out of thin air: The photocatalytic oxidation of molecular nitrogen

Enhancing the Throughput of FT Mass Spectrometry Imaging Using Compressed Sensing and Subspace Modeling

Identifying sources of D-serine in Caenorhabditis elegans and their impact on behavior

Upper Secondary School and University Level Students’ Perceptions of Extractions in Context: Experiences from a Simple Laboratory Experiment

NIR-Emitting Benzene-Fused Oligo-BODIPYs for Bioimaging

Catalytic Activation of Bioorthogonal Chemistry with Light (CABL) Enables Rapid, Spatiotemporally-controlled Labeling and No-Wash, Subcellular 3D-Patterning in Live Cells using Long Wavelength Light

Evaluation and Data Analysis of Sol-Gel Method with Acids to Determine Most Effective Sol-Gel Method

Anisotropic strength behavior of single-crystal TATB

Visualization of spatial electrochemical activity via a combined thermal-electric potentiostat

Efficient Dynamic Computational Strategy for Heterogeneous Catalysis Based on Neural Network Potential Energy Surface: A Case Study of Temperature-Dependent Thermodynamics and Kinetics for the Chemisorbed on-surface CO

Computer Quiz Games in General Chemistry for Engineering Majors in an English as a Second Language Environment

Direct C-H-Sulfonylation of 6-Membered Nitrogen-Heteroaromatics

Protein pKa prediction with machine learning

Structure of the active pharmaceutical ingredient bismuth subsalicylate

Combining genetically engineered oxidase with hydrogen bonded organic framework (HOF) for highly efficient biocomposites.

Photophysical Properties of Benzophenone Based TADF Emitters in Relation to Their Molecular Structure

Seeding the Multi-dimensional Nonequilibrium Pulling for Hamiltonian Variation: Indirect Nonequilibrium Free Energy Simulations at QM levels

Leveraging molecular structure and bioactivity with chemical language models for drug design

Disruption of water networks is the cause of human/mouse species selectivity in urokinase plasminogen activator (uPA) inhibitors derived from hexamethylene amiloride (HMA)

Conformation and supramolecular arrangement of 1,3:2,4-dibenzyli-dene-D-sorbitol in solution and in single crystals

Molecular sized Eu-oxide clusters in defining optical properties in crystalline ZnO nanosponges

Effect of the degree of protonation of amino acid dopants in Chirality amplification in DSCG Lyotropic Nematic phases.

Excited States of Crystalline Point Defects with Multireference Density Matrix Embedding Theory

Targeted Activation in Localized Protein Environments via Deep Red Photoredox Catalysis

Separation of Enantiomers through Local Vorticity: A Screw Model Mechanism

Donor-Acceptor Pyridinium Salts for Photo-Induced Electron Transfer Driven Modification of Tryptophan in Peptides, Proteins, and Proteomes using Visible Light

Identification of SARS-CoV-2 Papain-like protease (PLpro) inhibitors using combined computational approach

Least-Squares Fitting of Multidimensional Spectra to Kubo Lineshape Models

Dimensional control over metal halide perovskite crystallization guided by active learning

Total Synthesis of Himastatin

Designing Highly Luminescent Molecular Aggregates via Bottom-Up Nanoscale Engineering

Tandem C–O and C–H Activation at Palladium Enables Catalytic Direct C–H Alkenylation with Enol Pivalates

Moisture-assisted Near-UV Emission Enhancement of Lead-free Cs4CuIn2Cl12 Double Perovskite Nanocrystals

Metal-Free Stereoselective Cationic Polymerization of Vinyl Ethers by Employing a Confined Brønsted Acid as the Catalyst

Synthesis of stereoenriched piperidines via chemo-enzymatic dearomatization of activated pyridines

Hydration dynamics gives the distinctive brown color in the "brown ring" nitrate test

Elevating Density Functional Theory to Chemical Accuracy for Water Simulations through a Density-Corrected Many-Body Formalism

Design, Synthesis, and Evaluation of Trivalent PROTACs Having a Functionalization Site with Controlled Orientation

Thermal transport in planar sp2-hybridized carbon allotropes: A comparative study of biphenylene network, pentaheptite and graphene

On the electrooxidation of glucose on gold: towards an electrochemical glucaric acid production as value-added chemical

Absolute optical chiral analysis using cavity-enhanced polarimetry

MALDI TIMS IMS of Disialoganglioside Isomers – GD1a and GD1b in Murine Brain Tissue

Substituents of life: The most common substituent patterns present in natural products

Machine Learning Guides Peptide Nucleic Acid Flow Synthesis and Sequence Design

The transfer and persistence of metals in latent fingermarks

Classifying Natural Products from Plants, Fungi or Bacteria using the COCONUT Database and Machine Learning

Electrochemical Ozone Generation Using Compacted High Pressure High Temperature Boron Doped Diamond Microparticle Electrodes

Targeted Fluorogenic Cyanine Carbamates Enable In Vivo Analysis of Antibody-Drug Conjugate Linker Chemistry

PRISMA: A robust and intuitive tool for high-throughput processing of chemical spectra

Application of Virtual Reality in Chemical Education Using Intermolecular Force Display System HaptiChem

pH-responsive polymer-based biomacromolecule nanosponges as biodegradable carriers for DOX delivery

The Volumetric Properties of the Transition State Ensemble for Protein Folding

Atomistic Nodal Approach: a General Molecular Dynamics Method For Computing Local Thermal Conductance at Atomistic Resolution

Coarse-Grained Density Functional Theory Predictions via Deep Kernel Learning

Structural and Functional Annotation of Hypothetical Protein AVO28_00330 of Yersinia pestis: An In Silico Approach

PoreMatMod.jl: Julia package for in silico post-synthetic modification of crystal structure models

A scalable and continuous access to pure cyclic polymers enabled by quarantined heterogeneous catalysts

FRET Pumping of Rhodamine-Based Probe in Light-Harvesting Nanoparticles for Highly Sensitive Detection of Cu2+

Study of Antibacterial effects on Indian Currency

Dynamic Role of the Correlation Effect Revealed in the Exceptionally Slow Autodetachment Rates of the Vibrational Feshbach Resonances in the Dipole-Bound State

Photoredox-Mediated, Nickel-Catalyzed Trifluoromethylthiolation of Aryl and Heteroaryl Iodides

Photoconductivity of Intrinsic Semiconductor Phthalocyanine-Based Covalent Organic Polymer with Benzimidazole Linkage

The repetitive local sampling and the local distribution theory

Hydrogen Bonding Networks Enable Brønsted Acid-Catalyzed Carbonyl-Olefin Metathesis

Divergent effects of laser irradiation on ensembles of nitrogen-vacancy centers in bulk and nano-diamonds: implications for biosensing

Virtual screening of norbornadiene-based molecular solar thermal energy storage systems using a genetic algorithm

Medium and Large N-Heterocycle Formation via Allene Hydroamination with a Bimetallic Rh(I) Catalyst

Biocatalytic oxidative cross-coupling reactions for biaryl bond formation

A Small Organic molecule Based on Benzothiadiazole for Electrocatalytic Hydrogen Production

An Easily Prepared Monomeric Cobalt(II) Tetrapyrrole Complex that Efficiently Promotes the 4e–/4H+ Peractivation of O2 to Water

Biodegradable polysarcosine with inserted alanine residues: Synthesis and enzymolysis