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Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Physical Chemistry
,
Working Paper
, Title:

Absolute Configuration of Bromofluoroiodomethane after Preparative Gas Chromatographic Separation

, Authors: Benjamin Spenger, Stefan Näf, Stole Manov, Jürgen Stohner
Version undefined posted 01 October 2021
Posted
Oct 01, 2021
10.26434/chemrxiv-2021-51rbh
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Aneta Pashkova, Bastien Burek, Jonathan Bloh
Version undefined posted 01 October 2021
Posted
Oct 01, 2021
10.26434/chemrxiv-2021-hljbh
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Chemical Education
,
Working Paper
, Title:

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

, Authors: Tuomas Nurmi, Juha Siitonen
Version undefined posted 01 October 2021
Posted
Oct 01, 2021
10.26434/chemrxiv-2021-wdrwc
 
Category: Materials Science
,
Working Paper
, Title:

NIR-Emitting Benzene-Fused Oligo-BODIPYs for Bioimaging

, Authors: 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
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Joshua Moore, Aniska Ramsay
Version undefined posted 01 October 2021
Posted
Oct 01, 2021
10.26434/chemrxiv-2021-j3jnl
 
Category: Materials Science
,
Working Paper
, Title:

Anisotropic strength behavior of single-crystal TATB

, Authors: 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
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

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

, Authors: Hugo-Pieter Iglesias van Montfort, Thomas Burdyny
Version undefined posted 01 October 2021
Posted
Oct 01, 2021
10.26434/chemrxiv-2021-kk41s
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Chemical Education
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Protein pKa prediction with machine learning

, Authors: 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
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Structure of the active pharmaceutical ingredient bismuth subsalicylate

, Authors: 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
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Zhaoxi Sun, Qiaole He
Version undefined posted 04 October 2021
Posted
Oct 04, 2021
10.26434/chemrxiv-2021-x62pb-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Michael Moret, Francesca Grisoni, Cyrill Brunner, Gisbert Schneider
Version undefined posted 04 October 2021
Posted
Oct 04, 2021
10.26434/chemrxiv-2021-xzgst
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Organic Chemistry
,
Working Paper
, Title:

Targeted Activation in Localized Protein Environments via Deep Red Photoredox Catalysis

, Authors: 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
 
Category: Physical Chemistry
,
Working Paper
, Title:

Separation of Enantiomers through Local Vorticity: A Screw Model Mechanism

, Authors: Anderson Duraes, J. Daniel Gezelter
Version undefined posted 04 October 2021
Posted
Oct 04, 2021
10.26434/chemrxiv-2021-196zw
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Physical Chemistry
,
Working Paper
, Title:

Least-Squares Fitting of Multidimensional Spectra to Kubo Lineshape Models

, Authors: Kevin Robben, Christopher Cheatum
Version undefined posted 04 October 2021
Posted
Oct 04, 2021
10.26434/chemrxiv-2021-80x38
 
Category: Materials Science
,
Working Paper
, Title:

Dimensional control over metal halide perovskite crystallization guided by active learning

, Authors: 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
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis of Himastatin

, Authors: Kyan D'Angelo, Carly Schissel, Bradley Pentelute, Mohammad Movassaghi
Version undefined posted 04 October 2021
Posted
Oct 04, 2021
10.26434/chemrxiv-2021-0swk6
 
Category: Materials Chemistry
,
Working Paper
, Title:

Designing Highly Luminescent Molecular Aggregates via Bottom-Up Nanoscale Engineering

, Authors: Ulugbek Barotov, Megan Klein, Lili Wang, Moungi Bawendi
Version undefined posted 04 October 2021
Posted
Oct 04, 2021
10.26434/chemrxiv-2021-p28qd
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Ambar Banerjee, Michael R. Coates, Michael Odelius
Version undefined posted 05 October 2021
Posted
Oct 05, 2021
10.26434/chemrxiv-2021-xtlzj-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Saswata Dasgupta, Eleftherios Lambros, John Perdew, Francesco Paesani
Version undefined posted 05 October 2021
Posted
Oct 05, 2021
10.26434/chemrxiv-2021-hstgf-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Nicolas Schlegel, Gustav Wiberg, Matthias Arenz
Version undefined posted 05 October 2021
Posted
Oct 05, 2021
10.26434/chemrxiv-2021-ss7lk
 
Category: Physical Chemistry
,
Working Paper
, Title:

Absolute optical chiral analysis using cavity-enhanced polarimetry

, Authors: Lykourgos Bougas, Joseph Byron, Dmitry Budker, Jonathan Williams
Version undefined posted 05 October 2021
Posted
Oct 05, 2021
10.26434/chemrxiv-2021-2c93p
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Peter Ertl
Version undefined posted 05 October 2021
Posted
Oct 05, 2021
10.26434/chemrxiv-2021-qwcg3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Machine Learning Guides Peptide Nucleic Acid Flow Synthesis and Sequence Design

, Authors: 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
 
Category: Analytical Chemistry
,
Working Paper
, Title:

The transfer and persistence of metals in latent fingermarks

, Authors: Rhiannon Boseley, Daryl Howard, Mark Hackett, Simon Lewis
Version undefined posted 05 October 2021
Posted
Oct 05, 2021
10.26434/chemrxiv-2021-kvtmv
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

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

, Authors: Alice Capecchi, Jean-Louis Reymond
Version undefined posted 05 October 2021
Posted
Oct 05, 2021
10.26434/chemrxiv-2021-gxjgc-v2
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Chemical Education
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The Volumetric Properties of the Transition State Ensemble for Protein Folding

, Authors: Samvel Avagyan, George Makhatadze
Version undefined posted 06 October 2021
Posted
Oct 06, 2021
10.26434/chemrxiv-2021-svw4f
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Mingxuan Jiang, Juan D. Olarte-Plata, Fernando Bresme
Version undefined posted 06 October 2021
Posted
Oct 06, 2021
10.26434/chemrxiv-2021-fz10d-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Coarse-Grained Density Functional Theory Predictions via Deep Kernel Learning

, Authors: Nicholas Jackson, Ganesh Sivaraman
Version undefined posted 06 October 2021
Posted
Oct 06, 2021
10.26434/chemrxiv-2021-bkdfv
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Sunzid Ahmed
Version undefined posted 06 October 2021
Posted
Oct 06, 2021
10.26434/chemrxiv-2021-bbh7c
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Aleksandr Mironenko, Mikhail Tutov, Aleksandr Chepak, Svetlana Bratskaya
Version undefined posted 06 October 2021
Posted
Oct 06, 2021
10.26434/chemrxiv-2021-m0np8
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Study of Antibacterial effects on Indian Currency

, Authors: 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
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Do Hyung Kang, Jinwoo Kim, Sang Kyu Kim
Version undefined posted 06 October 2021
Posted
Oct 06, 2021
10.26434/chemrxiv-2021-jb3dm
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Christopher S. Gravatt, Jeffrey W. Johannes, Avipsa Ghosh
Version undefined posted 06 October 2021
Posted
Oct 06, 2021
10.26434/chemrxiv-2021-18xd5
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Physical Chemistry
,
Working Paper
, Title:

The repetitive local sampling and the local distribution theory

, Authors: PU TIAN
Version undefined posted 06 October 2021
Posted
Oct 06, 2021
10.26434/chemrxiv-2021-v223l-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

Biocatalytic oxidative cross-coupling reactions for biaryl bond formation

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

A Small Organic molecule Based on Benzothiadiazole for Electrocatalytic Hydrogen Production

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Polymer Science
,
Working Paper
, Title:

Biodegradable polysarcosine with inserted alanine residues: Synthesis and enzymolysis

, Authors: Peng Zhou, Jun Ling
Version undefined posted 07 October 2021
Posted
Oct 07, 2021
10.26434/chemrxiv-2021-vcfl6
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification of photocrosslinking peptide ligands by mRNA display

, Authors: 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
 
Category: Organic Chemistry
,
Working Paper
, Title:

Coumarin-bisureas as potent fluorescent transmembrane anion transporters

, Authors: 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
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

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

, Authors: Zhimian Hao, Chonghuan Zhang, Alexei Lapkin
Version undefined posted 07 October 2021
Posted
Oct 07, 2021
10.26434/chemrxiv-2021-v88c7
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

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

, Authors: Yumiao Ma
Version undefined posted 07 October 2021
Posted
Oct 07, 2021
10.26434/chemrxiv-2021-4p5lz
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Satyadeep Waiba, BIplab Maji
Version undefined posted 08 October 2021
Posted
Oct 08, 2021
10.26434/chemrxiv-2021-mjpkz
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Eugen Hruska, Ariel Gale, Fang Liu
Version undefined posted 08 October 2021
Posted
Oct 08, 2021
10.26434/chemrxiv-2021-mthjp-v2
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Optimization of a Range-Separated UW12 Hybrid Functional

, Authors: Zack Williams, Frederick Manby
Version undefined posted 08 October 2021
Posted
Oct 08, 2021
10.26434/chemrxiv-2021-tnw0w
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Rainbow Lo, Gilbert Fruhwirth, Ramon Vilar
Version undefined posted 08 October 2021
Posted
Oct 08, 2021
10.26434/chemrxiv-2021-7g0hb
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: Zhiye Tang, Susumu Okazaki
Version undefined posted 08 October 2021
Posted
Oct 08, 2021
10.26434/chemrxiv-2021-wk4h0
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Physical Chemistry
,
Working Paper
, Title:

The Two Faces of the Liquid Ordered Phase

, Authors: 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
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Kalyani Chordiya, Ehesan Ali, Mousumi Upadhyay Kahaly
Version undefined posted 08 October 2021
Posted
Oct 08, 2021
10.26434/chemrxiv-2021-3xx77
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: wenzhong liu, hualan li
Version undefined posted 08 October 2021
Posted
Oct 08, 2021
10.26434/chemrxiv-2021-1n5l8
 
Category: Nanoscience
,
Working Paper
, Title:

Confined Pulsed Diffuse Layer Charging for Nanoscale Electrodeposition with an STM

, Authors: Mark Aarts, Alain Reiser, Ralph Spolenak, Esther Alarcon-Llado
Version undefined posted 11 October 2021
Posted
Oct 11, 2021
10.26434/chemrxiv-2021-qzr0t
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Wenyao Zhu, Frank Benkwitz, Bahareh Sarmadi, Paul Kilmartin
Version undefined posted 11 October 2021
Posted
Oct 11, 2021
10.26434/chemrxiv-2021-z9nvp-v2
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

Unified Template Strategy for Editing Multiple Remote C–H Bonds

, Authors: 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
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: In-Soo Myeong, Nadide Hazal Avci, Mohammad Movassaghi
Version undefined posted 11 October 2021
Posted
Oct 11, 2021
10.26434/chemrxiv-2021-dlczq
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Tucker CARRINGTON, Robert Wodraszka
Version undefined posted 11 October 2021
Posted
Oct 11, 2021
10.26434/chemrxiv-2021-cn0px
 
Category: Catalysis
,
Working Paper
, Title:

Human Carboxylesterase 2 in Cocaine Metabolism

, Authors: 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
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Tobias Binninger, Adrian Heinritz, Rhiyaad Mohamed
Version undefined posted 11 October 2021
Posted
Oct 11, 2021
10.26434/chemrxiv-2021-750cc-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Tobias Binninger, Adrian Heinritz, Rhiyaad Mohamed
Version undefined posted 12 October 2021
Posted
Oct 12, 2021
10.26434/chemrxiv-2021-w1bm5
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Daxin Wu, Zhubin Hu, Jiebo Li, Xiang Sun
Version undefined posted 12 October 2021
Posted
Oct 12, 2021
10.26434/chemrxiv-2021-bfr9f
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Adriana Luque, Jonathan Groß, Till Opatz
Version undefined posted 12 October 2021
Posted
Oct 12, 2021
10.26434/chemrxiv-2021-k7k1w
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Abdulbasit Haliru Yakubu, Muhammad Mustapha Muhammad
Version undefined posted 12 October 2021
Posted
Oct 12, 2021
10.26434/chemrxiv-2021-hkrf7-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Jiaquan Huang, Xinyi Zhao, Xunkun Huang, Wanzhen Liang
Version undefined posted 12 October 2021
Posted
Oct 12, 2021
10.26434/chemrxiv-2021-x5lwf
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Chemical Education
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Wei Zhou, Aimin Li, Qing He
Version undefined posted 12 October 2021
Posted
Oct 12, 2021
10.26434/chemrxiv-2021-zcdzn
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Data Synchronization in Operando Gas and Heating TEM

, Authors: 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
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Chemical Education
,
Working Paper
, Title:

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

, Authors: Kevin Maik Jablonka, Luc Patiny, Berend Smit
Version undefined posted 12 October 2021
Posted
Oct 12, 2021
10.26434/chemrxiv-2021-3mktf
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Controllable phycobilin modification: an alternative photoacclimation response in cryptophyte algae

, Authors: Leah Spangler, Mina Yu, Philip Jeffrey, Gregory Scholes
Version undefined posted 12 October 2021
Posted
Oct 12, 2021
10.26434/chemrxiv-2021-dzdl2
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Mitch Winkens, Peter A. Korevaar
Version undefined posted 12 October 2021
Posted
Oct 12, 2021
10.26434/chemrxiv-2021-ttdr9
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: Chen Zhu, Stephanie Denis, Julien Nicolas
Version undefined posted 12 October 2021
Posted
Oct 12, 2021
10.26434/chemrxiv-2021-4hk17
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Development of an N-Terminal BRD4 Bromodomain-Targeted Degrader

, Authors: 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
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Kenichiro Itami, Maciej Krzeszewski, Hideto Ito
Version undefined posted 13 October 2021
Posted
Oct 13, 2021
10.26434/chemrxiv-2021-pcwcc
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Zhiwei Yan, Rongchun Zhang
Version undefined posted 13 October 2021
Posted
Oct 13, 2021
10.26434/chemrxiv-2021-66zd8
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Fragment-based Sequential Translation for Molecular Optimization

, Authors: Benson Chen, Xiang Fu, Regina Barzilay, Tommi Jaakkola
Version undefined posted 13 October 2021
Posted
Oct 13, 2021
10.26434/chemrxiv-2021-fzxmk-v2
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Amin Alibakhshi, Bernd Hartke, Julien Steffen, Carlos Pinilla
Version undefined posted 13 October 2021
Posted
Oct 13, 2021
10.26434/chemrxiv-2021-lpdnx
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Trends in bulk compressibility of Mo2-xWxBC solid solutions

, Authors: 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
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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.

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Cocktail Approach Toward Tunable Organic Afterglow Systems

, Authors: 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
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Integration of biowaste into chemical reaction networks

, Authors: Adarsh Arun, Jana Weber, Zhen Guo, Alexei Lapkin
Version undefined posted 13 October 2021
Posted
Oct 13, 2021
10.26434/chemrxiv-2021-14n0t
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Capillaric - Field Effect Transistors

, Authors: 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
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Multi-State Density Functional Theory for Ground and Excited States

, Authors: Yangyi Lu, Jiali Gao
Version undefined posted 15 October 2021
Posted
Oct 15, 2021
10.26434/chemrxiv-2021-h2bmc
 
Category: Nanoscience
,
Working Paper
, Title:

Immunotargeting of Nanocrystals by SpyCatcher Conjugation of Engineered Antibodies

, Authors: 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
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Materials Chemistry
,
Working Paper
, Title:

Microfluidic oxygen tolerability screening of nanocarriers for triplet fusion photon upconversion

, Authors: 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
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

Tandem electrocatalytic N2 fixation via concerted proton-electron transfer

, Authors: Pablo Garrido-Barros, Joseph Derosa, Matthew Chalkley, Jonas Peters
Version undefined posted 15 October 2021
Posted
Oct 15, 2021
10.26434/chemrxiv-2021-j95jg
 
Category: Catalysis
,
Working Paper
, Title:

An Expedited Phenotypic Approach Towards Organic Reaction Generality

, Authors: 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
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Multi-fidelity prediction of molecular optical peaks with deep learning

, Authors: Kevin Greenman, William Green, Rafael Gómez-Bombarelli
Version undefined posted 15 October 2021
Posted
Oct 15, 2021
10.26434/chemrxiv-2021-6d2bp
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: John Herbert, Suranjan Paul
Version undefined posted 15 October 2021
Posted
Oct 15, 2021
10.26434/chemrxiv-2021-xrht0-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Organic Chemistry
,
Working Paper
, Title:

Radical Ring-Opening of Oxetanes Enabled by Co-Catalysis

, Authors: Aleksandra Potrząsaj, Michał Ociepa, Wojciech Chaładaj, Dorota Gryko
Version undefined posted 15 October 2021
Posted
Oct 15, 2021
10.26434/chemrxiv-2021-hj3c1
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Deguang Liu
Version undefined posted 15 October 2021
Posted
Oct 15, 2021
10.26434/chemrxiv-2021-zh8d2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Self-Supervised Learning for Molecular Property Prediction

, Authors: Laurent Dillard
Version undefined posted 15 October 2021
Posted
Oct 15, 2021
10.26434/chemrxiv-2021-vr43g
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: Yomen Atassi, Redouane Borsali
Version undefined posted 18 October 2021
Posted
Oct 18, 2021
10.26434/chemrxiv-2021-bwg91
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Sudeep Sarkar, Natalia Wojciechowska, Adam A. Rajkiewicz, Marcin Kalek
Version undefined posted 18 October 2021
Posted
Oct 18, 2021
10.26434/chemrxiv-2021-dv1vk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Tucker Carrington, Sangeeth Kallullathil
Version undefined posted 18 October 2021
Posted
Oct 18, 2021
10.26434/chemrxiv-2021-qb2jb
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

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

, Authors: Craig Walton, Paul B. Rimmer, Oliver Shorttle
Version undefined posted 18 October 2021
Posted
Oct 18, 2021
10.26434/chemrxiv-2021-4p7pq-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Tomoya Kojima, Hiroyuki Kitahata, Kouichi Asakura, Taisuke Banno
Version undefined posted 18 October 2021
Posted
Oct 18, 2021
10.26434/chemrxiv-2021-w8lml-v2
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structural Basis for the Friedel-Crafts Alkylation in Cylindrocyclophane Biosynthesis

, Authors: 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
 
Category: Organic Chemistry
,
Working Paper
, Title:

Delivering anion transporters to lipid bilayers in water

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Dengxin Yan, Henrik Kristoffersen, Jack Pedersen, Jan Rossmeisl
Version undefined posted 18 October 2021
Posted
Oct 18, 2021
10.26434/chemrxiv-2021-k8pfz-v3
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Chaoren Shen, Kaiwu Dong, Zhihong Wei, Xinxin Tian
Version undefined posted 18 October 2021
Posted
Oct 18, 2021
10.26434/chemrxiv-2021-dd56w-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Daniel Adrion, Steven Lopez
Version undefined posted 18 October 2021
Posted
Oct 18, 2021
10.26434/chemrxiv-2021-lx8tx
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Polymer Science
,
Working Paper
, Title:

Tunable and Recyclable Polyesters from CO2 and Butadiene

, Authors: Rachel Rapagnani, Rachel Dunscomb, Alexandra Fresh, Ian Tonks
Version undefined posted 18 October 2021
Posted
Oct 18, 2021
10.26434/chemrxiv-2021-4b5js
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Jacob O. Rothbaum, Alessandro Motta, Yosi Kratish, Tobin Marks
Version undefined posted 18 October 2021
Posted
Oct 18, 2021
10.26434/chemrxiv-2021-38h45
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
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