Archive | ChemRxiv | Cambridge Open Engage

Theoretical and Computational Chemistry

Working Paper

Facet-Dependent Stability of Near-Surface Oxygen Vacancies and Excess Charge Localization at CeO2 Surfaces

Patricia Pérez-Bailac, Pablo G. Lustemberg, M. Verónica Ganduglia-Pirovano

Version undefined posted 01 September 2021

Posted

Sep 01, 2021

10.26434/chemrxiv-2021-5nnc6

Biological and Medicinal Chemistry

Working Paper

Oxidative desulfurization pathway for complete catabolism of sulfoquinovose by bacteria

Mahima Sharma, James Lingford, Marija Petricevic, Alexander Snow, Yunyang Zhang, Michael Jarva, Janice Mui, Nichollas Scott, Eleanor Saunders, Runyao Mao, Ruwan Epa, Bruna da Silva, Douglas Pires, David Ascher, Malcolm McConville, Gideon Davies, Spencer Williams, Ethan Goddard-Borger

Version undefined posted 01 September 2021

Posted

Sep 01, 2021

10.26434/chemrxiv-2021-08j01-v4

Inorganic Chemistry

Working Paper

Reactions of Aluminium(I) with Transition Metal Carbonyls: Scope, Mechanism and Selectivity of CO Homologation

Richard Kong, Maria Batuecas, Mark Crimmin

Version undefined posted 01 September 2021

Posted

Sep 01, 2021

10.26434/chemrxiv-2021-vgt9p

Organometallic Chemistry

Working Paper

Mechanistic Insights into Formic Acid Dehydrogenation and Carbon dioxide Amidation Using Electrophilic Ru(II)-Complexes

Rahul Kumar

Version undefined posted 01 September 2021

Posted

Sep 01, 2021

10.26434/chemrxiv-2021-dr9br-v2

Organic Chemistry

Working Paper

Synthesis and Use of Versatile [1.1.1]Bicyclopentylaldehyde Building Blocks

Dániel Lasányi, Dániel Máth, Gergely L. Tolnai

Version undefined posted 01 September 2021

Posted

Sep 01, 2021

10.26434/chemrxiv-2021-kjbtk

Physical Chemistry

Working Paper

Exploring the Effects of Methylation on the CID of Protonated Lysine: A Combined Experimental and Computational Approach

Kenneth Lucas, Amy Chen, Megan Schubmehl, Kristopher J. Kolonko, George L. Barnes

Version undefined posted 01 September 2021

Posted

Sep 01, 2021

10.26434/chemrxiv-2021-x328s-v2

Biological and Medicinal Chemistry

Working Paper

A ruthenium-oligonucleotide bioconjugated photosensitizing aptamer for cancer cell specific photodynamic therapy

Luke McKenzie, Marie Flamme, Patrick Felder, Johannes Karges, Frédéric Bonhomme, Albert Gandioso, Christian Malosse, Gilles Gasser, Marcel Hollenstein

Version undefined posted 01 September 2021

Posted

Sep 01, 2021

10.26434/chemrxiv-2021-5n9xv

Organic Chemistry

Working Paper

Structure determination of small molecule compounds by an electron diffractometer for 3D ED/MicroED

Sho Ito, Fraser White, Eiji Okunishi, Yoshitaka Aoyama, Akihito Yamano, Hiroyasu Sato, Joseph Ferrara, Michał Jasnowski, Mathias Meyer

Version undefined posted 01 September 2021

Posted

Sep 01, 2021

10.26434/chemrxiv-2021-t9vkz-v3

Materials Chemistry

Working Paper

High Stability and Properties of Adsorbed Polycyclic Aromatic Hydrocarbons (PAHs) onto Phosphorene: An atomistic DFT study

Diego Cortés-Arriagada

Version undefined posted 01 September 2021

Posted

Sep 01, 2021

10.26434/chemrxiv-2021-lmst6

Catalysis

Working Paper

Enhancing Electrochemical Carbon Dioxide Reduction by Polymer-Encapsulated Cobalt Phthalocyanine through Incorporation of Graphite Powder

Taylor Soucy, Yingshuo Liu, Jonah Eisenberg, Charles McCrory

Version undefined posted 01 September 2021

Posted

Sep 01, 2021

10.26434/chemrxiv-2021-bz00c

Catalysis

Working Paper

Effects of pH and vanadium concentration during the impregnation of Na-SiO2 supported catalysts for the oxidation of propane

Mery S. Hernández-Maya, Carol B. Espinosa-Lobo, Rafael Cabanzo Hernández, Enrique Mejía-Ospino, Víctor Gabriel Baldovino Medrano

Version undefined posted 01 September 2021

Posted

Sep 01, 2021

10.26434/chemrxiv-2021-mtt8j

Catalysis

Working Paper

Identifying the true origins of selectivity in chiral phosphoric acid catalyzed N-acyl-azetidine desymmetrizations

Pier Alexandre Champagne

Version undefined posted 01 September 2021

Posted

Sep 01, 2021

10.26434/chemrxiv-2021-5wg9q

Catalysis

Working Paper

C2 product formation in the CO2 electroreduction on boron-doped graphene anchored copper clusters

Tibor Höltzl, Ewald Janssens, Balázs Barhács

Version undefined posted 01 September 2021

Posted

Sep 01, 2021

10.26434/chemrxiv-2021-l969j

Organic Chemistry

Working Paper

An S-Shaped Double Helicene Showing both Multi-Resonance Thermally Activated Delayed Fluorescence and Circularly Polarized Luminescence

John Dos Santos, Dianming Sun, Juan Moreno-Naranjo, David Hall, Francesco Zinna, Seán Ryan, Wenda Shi, Tomas Matulaitis, David Cordes, Alexandra Slawin, David Beljonne, Stuart Warriner, Yoann Olivier, Eli Zysman-Colman, Matthew Fuchter

Version undefined posted 01 September 2021

Posted

Sep 01, 2021

10.26434/chemrxiv-2021-q7n34

Physical Chemistry

Working Paper

Large, tunable and reversible pH changes by spiropyran photoacids

Laura Wimberger, Shyamal Prasad, Joakim Andréasson, Timothy Schmidt, Jonathon Beves

Version undefined posted 01 September 2021

Posted

Sep 01, 2021

10.26434/chemrxiv-2021-gppx1-v2

Energy

Working Paper

Non-halogenated Imidazolium and Phosphonium-based Surface-Active Ionic Liquids as Electrolytes for Supercapacitors

Preeti Jain

Version undefined posted 01 September 2021

Posted

Sep 01, 2021

10.26434/chemrxiv-2021-d8xx1-v2

Physical Chemistry

Working Paper

Actinic Wavelength Action Spectroscopy of the IO− Reaction Intermediate

Benjamin McKinnon, Samuel Marlton, Boris Ucur, Evan Bieske, Berwyck Poad, Stephen Blanksby, Adam Trevitt

Version undefined posted 01 September 2021

Posted

Sep 01, 2021

10.26434/chemrxiv-2021-gztdd

Theoretical and Computational Chemistry

Working Paper

Predicting spike protein NTD mutations of SARS-CoV-2 causing immune escape by molecular dynamics simulations

Liping Zhou, Leyun Wu, Cheng Peng, Yanqing Yang, Yulong Shi, Zhijian Xu, Weiliang Zhu

Version undefined posted 01 September 2021

Posted

Sep 01, 2021

10.26434/chemrxiv-2021-68zn8

Organic Chemistry

Working Paper

Modular Synthesis of Azabicyclohexanes and Cyclobutenyl Amines

Kushal Dhake, Kyla Woelk, Joseph Becica, Andy Un, Sarah Jenny, David Leitch

Version undefined posted 01 September 2021

Posted

Sep 01, 2021

10.26434/chemrxiv-2021-p0fzf

Biological and Medicinal Chemistry

Working Paper

Bacteria Lectin Recognition Towards Fucose Binding Motifs Highlights the Impact of Presenting Mucin Core Glycopeptides

Sandra Behren, Jin Yu, Christian Pett, Manuel Shorlemer, Viktoria Heine, Thomas Fischöder, Lothar Elling, Ulrika Westerlind

Version undefined posted 01 September 2021

Posted

Sep 01, 2021

10.26434/chemrxiv-2021-79qhk

Organometallic Chemistry

Working Paper

Catalytic Reduction of Dinitrogen to Ammonia and Hydrazine Using Iron–Dinitrogen Complexes Bearing Anionic Benzene-Based PCP-type Pincer Ligands

Shogo Kuriyama, Takeru Kato, Hiromasa Tanaka, Asuka Konomi, Kazunari Yoshizawa, Yoshiaki Nishibayashi

Version undefined posted 01 September 2021

Posted

Sep 01, 2021

10.26434/chemrxiv-2021-qhl2q

Earth, Space, and Environmental Chemistry

Working Paper

Bias corrections for speciated and source-resolved PM2.5 chemical transport model simulations using a geographically weighted regression

Carlos Hernandez, Ksakousti Skyllakou, Pablo Garcia Rivera, Brian Dinkelacker, Julian Marshall, Arden Pope, Allen Robinson, Spyros Pandis, Peter Adams

Version undefined posted 01 September 2021

Posted

Sep 01, 2021

10.26434/chemrxiv-2021-h71p5

Materials Chemistry

Working Paper

Twin-emitter design strategy for use in solution-processable thermally activated delayed fluorescence organic light-emitting diodes

Ettore Crovini, Zhen Zhang, Yu Kusakabe, Yongxia Ren, Yoshimasa Wada, Bilal Naqvi, Prakhar Sahay, Wolfgang Bruetting, Katsuaki Suzuki, Hironori Kaji, Stefan Bräse, Eli Zysman-Colman

Version undefined posted 01 September 2021

Posted

Sep 01, 2021

10.26434/chemrxiv-2021-sz2gb

Physical Chemistry

Working Paper

The surface tension and interfacial composition of water/ethanol mixture

Chi Phan

Version undefined posted 02 September 2021

Posted

Sep 02, 2021

10.26434/chemrxiv-2021-gntgt

Catalysis

Working Paper

Can Electric Field be a Descriptor of Catalytic Activity? A Case Study on Chorismate Mutase

Shakir Ali Siddqui, Kshatresh Dubey

Version undefined posted 02 September 2021

Posted

Sep 02, 2021

10.26434/chemrxiv-2021-0w5zj

Earth, Space, and Environmental Chemistry

Working Paper

A New Formula Assignment Algorithm for the Deuterium Labeled Ultrahigh-Resolution Mass Spectrometry: Implications to the Formation Mechanism of Halogenated Disinfection Byproducts

Qing-Long Fu, Manabu Fujii, Akari Watanabe, Eunsang Kwon

Version undefined posted 02 September 2021

Posted

Sep 02, 2021

10.26434/chemrxiv-2021-cjw3m

Biological and Medicinal Chemistry

Working Paper

COVID-19: Invades Erythrocytes through Plasmodium Falciparum Antigen and Complement-Like System

wenzhong liu, hualan li

Version undefined posted 03 September 2021

Posted

Sep 03, 2021

10.26434/chemrxiv-2021-b4c8b

Materials Science

Working Paper

Fluorescent Staining of Silicone Micro-and Nano-patterns for Their Optical Imaging

H. Samet Varol, Stefan Seeger

Version undefined posted 03 September 2021

Posted

Sep 03, 2021

10.26434/chemrxiv-2021-mbmq5

Biological and Medicinal Chemistry

Working Paper

Excited-State Intramolecular Hydrogen Transfer of Compact Molecules Controls Amyloid Aggregation Profiles

Mannkyu Hong, Mingeun Kim, Jiwon Yoon, Seung-Hee Lee, Mu-Hyun Baik, Mi Hee Lim

Version undefined posted 03 September 2021

Posted

Sep 03, 2021

10.26434/chemrxiv-2021-gtlkj

Inorganic Chemistry

Working Paper

Enzyme-Like Hydroxylation of Aliphatic C–H Bonds From an Isolable Co-Oxo Complex

McKenna Goetz, Joseph Schneider, Alexander Filatov, Kate Jesse, John Anderson

Version undefined posted 03 September 2021

Posted

Sep 03, 2021

10.26434/chemrxiv-2021-34qmm

Materials Science

Working Paper

Preventing bulky cation diffusion in lead halide perovskite solar cells

Carlo Andrea Riccardo Perini, Esteban Rojas-Gatjens, Magdalena Rovello, Andres Felipe Castro Mendez, Juanita Hidalgo, Yu An, Ruipeng Li, Carlos Silva-Acuña, Juan-Pablo Correa-Baena

Version undefined posted 03 September 2021

Posted

Sep 03, 2021

10.26434/chemrxiv-2021-197pf

Materials Science

Working Paper

A Tri-Layered Hydrogel Scaffold for Vocal Fold Tissue Engineering

R. Kevin Tindell, Michael J. McPhail, Cheryl Myers, Juergen Neubauer, Justin M. Hintze, David G. Lott, Julianne L. Holloway

Version undefined posted 03 September 2021

Posted

Sep 03, 2021

10.26434/chemrxiv-2021-d6cqz

Analytical Chemistry

Working Paper

Efficient simulation of arbitrary multi-component first-order binding kinetics for improved assay design and molecular assembly

Kyle Briggs, Mohamed Yassine Bouhamidi, Liqun He, Vincent Tabard-Cossa

Version undefined posted 03 September 2021

Posted

Sep 03, 2021

10.26434/chemrxiv-2021-7v78j

Nanoscience

Working Paper

Screening for Group A Streptococcal disease via Solid-State Nanopore Detection of PCR Amplicons

Simon King, Kyle Briggs, Robert Slinger, Vincent Tabard-Cossa

Version undefined posted 03 September 2021

Posted

Sep 03, 2021

10.26434/chemrxiv-2021-xhqf4

Physical Chemistry

Working Paper

Electric field orientations in solution and enzyme active site revealed by a two-directional vibrational probe

Chu Zheng, Yuezhi Mao, Jacek Kozuch, Austin Atsango, Zhe Ji, Thomas Markland, Steven Boxer

Version undefined posted 03 September 2021

Posted

Sep 03, 2021

10.26434/chemrxiv-2021-578vg

Physical Chemistry

Working Paper

PAH growth in flames and space: Formation of phenalenyl radical

Zachariah Levey, Benjamin Laws, Srivathsan Sundar, Klaas Nauta, Scott Kable, Gabriel da Silva, John Stanton, Timothy Schmidt

Version undefined posted 03 September 2021

Posted

Sep 03, 2021

10.26434/chemrxiv-2021-p9xr8

Organic Chemistry

Working Paper

Utilizing selective chlorination to synthesize new triangulenium dyes

Jesper Dahl Jensen, Niels Bisballe, Laura Kacenauskaite, Maria Storm Thomsen, Junsheng Chen, Ole Hammerich, Bo W. Laursen

Version undefined posted 03 September 2021

Posted

Sep 03, 2021

10.26434/chemrxiv-2021-lh9q1-v2

Materials Chemistry

Working Paper

OLED from solution-processed crystalline poly(triazine imide)

David Burmeister, Ha Anh Tran, Johannes Müller, Michele Guerrini, Caterina Cocchi, Julian Plaickner, Michael Bojdys

Version undefined posted 03 September 2021

Posted

Sep 03, 2021

10.26434/chemrxiv-2021-gvz7q

Physical Chemistry

Working Paper

Observation of the Ponderomotive Effect in Non-Valence Bound States of Polyatomic Molecular Anions

Do Hyung Kang, Jinwoo Kim, Heung-Ryoul Noh, Sang Kyu Kim

Version undefined posted 03 September 2021

Posted

Sep 03, 2021

10.26434/chemrxiv-2021-951pq

Theoretical and Computational Chemistry

Working Paper

Nonadiabatic quantum dynamics of the coherent excited state intramolecular proton transfer of 10-hydroxybenzo[h]quinoline

David Picconi

Version undefined posted 03 September 2021

Posted

Sep 03, 2021

10.26434/chemrxiv-2021-bfvkr

Physical Chemistry

Working Paper

Following Molecular Mobility During Chemical Reactions: No Evidence for Active Propulsion

Lucy Fillbrook, Jan-Philipp Günther, Günter Majer, Daniel O'Leary, William Price, Hal Van Ryswyk, Peer Fischer, Jonathon Beves

Version undefined posted 03 September 2021

Posted

Sep 03, 2021

10.26434/chemrxiv-2021-xpp8v

Organic Chemistry

Working Paper

Overhaul of the reducing ability of Breslow-type derivatives and implications for carbene-catalyzed radical reactions.

Ludivine Delfau, Samantha Nichilo, Florian Molton, Julie Broggi, Eder Tomás-Mendivil, David Martin

Version undefined posted 03 September 2021

Posted

Sep 03, 2021

10.26434/chemrxiv-2021-hzttd

Materials Chemistry

Working Paper

A scalable galvanic approach to microswimmer synthesis

Maximilian Bailey, Nico Reichholf, Anne Flechsig, Fabio Grillo, Lucio Isa

Version undefined posted 03 September 2021

Posted

Sep 03, 2021

10.26434/chemrxiv-2021-4fmmn

Organic Chemistry

Working Paper

Si-doped Polycyclic Aromatic Hydrocarbons: Synthesis and Opto-electronic Properties

Thomas Delouche, Ghizlene Taifour, Marie cordier, Thierry Roisnel, Denis Tondelier, Payal Manzhi, Bernard Geffroy, Boris Le Guennic, Denis Jacquemin, Muriel Hissler, Pierre-Antoine Bouit

Version undefined posted 03 September 2021

Posted

Sep 03, 2021

10.26434/chemrxiv-2021-05g7k

Catalysis

Working Paper

Utilization of structural high entropy alloy for CO oxidation to CO2

Chandra Sekhar Tiwary, Anjali Sharma, Nirmal Kumar Katiyar, ARKO PARUI, Rakesh Das, Abhishek Singh, Sudhanshu Sharma, Krishanu Biswas

Version undefined posted 06 September 2021

Posted

Sep 06, 2021

10.26434/chemrxiv-2021-64r19

Theoretical and Computational Chemistry

Working Paper

Model agnostic generation of counterfactual explanations for molecules

Geemi P Wellawatte, Aditi Seshadri, Andrew D White

Version undefined posted 06 September 2021

Posted

Sep 06, 2021

10.26434/chemrxiv-2021-4qkg8-v2

Organic Chemistry

Working Paper

Pd(II)-Catalyzed Synthesis of Benzocyclobutenes by β-Methylene-Selective C(sp3)‒H Arylation with a Transient Directing Group

Philip Provencher, John Hoskin, Jonathan Wong, Xiangyang Chen, Jin-Quan Yu, KN Houk, Erik Sorensen

Version undefined posted 06 September 2021

Posted

Sep 06, 2021

10.26434/chemrxiv-2021-kq8np-v2

Biological and Medicinal Chemistry

Working Paper

Identification of Atovaquone and Mebendazole as Repurposed Drugs with Antiviral Activity against SARS-CoV-2 (Version 6)

Mahmoud Ahmed, Ayman Farag, Ian N. Boys, Ping Wang, Jennifer L. Eitson, Maikke B. Ohlson, Wenchun Fan, Matthew B. McDougal, Ivan Menendez-Montez, Ngoc Uyen Nhi Nguyen, Uyen Nhi Nguyen, Katrina Mar, Francisco Ortiz, Soo Young Kim, Noelle Williams, Andrew Lemoff lemoff, Ralph DeBerardinis, John W. Schoggins, Hesham Sadek

Version undefined posted 06 September 2021

Posted

Sep 06, 2021

10.26434/chemrxiv-2021-b3fv1-v7

Materials Science

Working Paper

Development of Specially Reinforced Magnesium Composites Prepared by Squeeze Casting Process

Akshansh Mishra, Devarrishi Dixit, Raheem Al-Sabur

Version undefined posted 06 September 2021

Posted

Sep 06, 2021

10.26434/chemrxiv-2021-773t6-v2

Analytical Chemistry

Working Paper

Colorimetric detection on paper analytical device using machine learning

Bidur Khanal, Pravin Pokhrel, Bishesh Khanal, Basant Giri

Version undefined posted 06 September 2021

Posted

Sep 06, 2021

10.26434/chemrxiv-2021-0zbwm

Biological and Medicinal Chemistry

Working Paper

Star-shaped Triazine-derivatives: would they crossbind SARS-CoV-2 spike helices?

julio coll

Version undefined posted 06 September 2021

Posted

Sep 06, 2021

10.26434/chemrxiv-2021-xb6sx-v2

Earth, Space, and Environmental Chemistry

Working Paper

Carbamoyl phosphate and its substitutes for the uracil synthesis in origins of life scenarios

Louis Ter-Ovanessian, Baptiste Rigaud, Alberto Mezzetti, Jean-François Lambert, Marie-Christine Maurel

Version undefined posted 06 September 2021

Posted

Sep 06, 2021

10.26434/chemrxiv-2021-6vp2n

Nanoscience

Working Paper

PhotothermalPhage: A Virus-Based Photothermal Therapeutic Agent

Arezoo Shahrivarkevishahi, Michael A. Luzuriaga, Fabian C. Herbert, Alisia C. Tumac, Olivia R. Brohlin, Yalini H. Wijesundara, Abhinay V. Adlooru, Candace Benjamin, Hamilton Lee, Perouza Parsamian, Jashkaran Gadhvi, Nicole J. De Nisco, Jeremiah J. Gassensmith

Version undefined posted 06 September 2021

Posted

Sep 06, 2021

10.26434/chemrxiv-2021-gl4s5-v3

Catalysis

Working Paper

Overcoming the Challenges towards Selective C(6)-H Alkylation of 2-Pyridone with Maleimide through Mn(I)-Catalyst: Migration of directing group through cleavage of C-N bond for the formation of all-carbon quaternary carbon center

Smruti Ranjan Mohanty, Namrata Prusty, Shyam Kumar Banjare, Tanmayee Nanda, Ponneri C. Ravikumar

Version undefined posted 06 September 2021

Posted

Sep 06, 2021

10.26434/chemrxiv-2021-jf8r2-v2

Physical Chemistry

Working Paper

Photosynthetic Reaction Center Variants Made via Genetic Code Expansion Show Tyr at M210 Tunes the Initial Electron Transfer Mechanism

Jared Weaver, Chi-Yun Lin, Kaitlyn M. Faries, Irimpan Mathews, Silvia Russi, Dewey Holten, Christine Kirmaier, Steven Boxer

Version undefined posted 06 September 2021

Posted

Sep 06, 2021

10.26434/chemrxiv-2021-jfpj4-v2

Organic Chemistry

Working Paper

Exploring Electrochemical C(sp3)–H Oxidation for the Late-Stage Methylation of Complex Molecules

Song Lin, Luiz Novaes, Justin Ho, Kaining Mao, Kaida Liu, Mayank Tanwar, Matthew Neurock, Elisia Villemure, Jack Terrett

Version undefined posted 06 September 2021

Posted

Sep 06, 2021

10.26434/chemrxiv-2021-65lhz-v2

Polymer Science

Working Paper

Novel functional copolymers of vinyl acetate: 1. Alkyl ring-substituted ethyl 2-cyano-3-phenyl-2-propenoates

Benjamin Y. Killam, Rima T. Barkauskas, Daniel P. Dembiec, Rebecca S. Farrell, Maritza A. Gallego, Kelly A. Kaiser, Michelle L. Keeling, Kari Y. Kang, Gretchen R. Verdoorn, Gregory Kharas

Version undefined posted 06 September 2021

Posted

Sep 06, 2021

10.26434/chemrxiv-2021-ksld6

Earth, Space, and Environmental Chemistry

Working Paper

Direct Observations of Anthracene Clusters at Ice Surfaces

Subha Chakraborty, Annastacia Stubbs, Tara Kahan

Version undefined posted 06 September 2021

Posted

Sep 06, 2021

10.26434/chemrxiv-2021-xb970

Nanoscience

Working Paper

Efficient Infrared Emission of Colloidal PbSe Nanoplatelets by Lateral Size Control

Lars F. Klepzig, Leon Biesterfeld, Michel Romain, André Niebur, Anja Schlosser, Jens Hübner, Jannika Lauth

Version undefined posted 06 September 2021

Posted

Sep 06, 2021

10.26434/chemrxiv-2021-rssv5

Chemical Education

Working Paper

MolAR: Bringing Chemical Structures to Life with Augmented Reality and Machine Learning

Sukolsak Sakshuwong, Hayley Weir, Umberto Raucci, Todd J. Martínez

Version undefined posted 06 September 2021

Posted

Sep 06, 2021

10.26434/chemrxiv-2021-jnpgl

Physical Chemistry

Working Paper

Insights into the Binding and Covalent Inhibition Mechanism of PF-07321332 to SARS-CoV-2 Mpro

Son Tung Ngo, Trung Hai Nguyen, Nguyen Thanh Tung, Binh Khanh Mai

Version undefined posted 06 September 2021

Posted

Sep 06, 2021

10.26434/chemrxiv-2021-fq3mg

Polymer Science

Working Paper

A transient initiator for polypeptoids post-polymerization α-functionalization via activation of thioester group

Solomiia Borova, Christine Schlutt, Joachim Nickel, Robert Luxenhofer

Version undefined posted 06 September 2021

Posted

Sep 06, 2021

10.26434/chemrxiv-2021-l9xw5

Chemical Engineering and Industrial Chemistry

Working Paper

Simultaneous simulation and optimization of multiple dividing wall columns

Tobias Seidel, Lena-Marie Ränger, Thomas Grützner, Michael Bortz

Version undefined posted 06 September 2021

Posted

Sep 06, 2021

10.26434/chemrxiv-2021-0cp1z

Materials Science

Working Paper

Structure and Surface Passivation of Ultrathin Cesium Lead-Halide Nanoplatelets Revealed by Multilayer Diffraction

Stefano Toso, Dmitry Baranov, Cinzia Giannini, Liberato Manna

Version undefined posted 06 September 2021

Posted

Sep 06, 2021

10.26434/chemrxiv-2021-d93gm

Biological and Medicinal Chemistry

Working Paper

Proline transport inhibitors trigger differential responses in Trypanosoma cruzi growth inhibition

María Sol Ballari, Lucía Fargnoli, Lucas Pagura, Julia Cricco, Ariel Silber, Guillermo Labadie

Version undefined posted 06 September 2021

Posted

Sep 06, 2021

10.26434/chemrxiv-2021-l64kg

Catalysis

Working Paper

Structural and Data Science-Driven Analysis to Assess Substrate Specificity of Diketopiperazine Reverse Prenyltransferase NotF: Cascade Biocatalytic Synthesis of (–)-Eurotiumin A

Samantha P. Kelly, Vikram V. Shende, Autumn R. Flynn, Qingyun Dan, Ying Ye, Janet L. Smith, Sachiko Tsukamoto, Matthew S. Sigman, David H. Sherman

Version undefined posted 06 September 2021

Posted

Sep 06, 2021

10.26434/chemrxiv-2021-gmv5j

Biological and Medicinal Chemistry

Working Paper

Alteration in H-bond strength affects the stability of codon-anticodon interaction at in-frame UAG stop codon during in vitro translation

Purnima Mala, Ishu Saraogi

Version undefined posted 06 September 2021

Posted

Sep 06, 2021

10.26434/chemrxiv-2021-zr8nt-v2

Chemical Engineering and Industrial Chemistry

Working Paper

Sustainable Hybrid Route to Renewable Methacrylic Acid via Biomass-Derived Citramalate

Yuxiao Wu, Manish Shetty, Kechun Zhang, Paul Dauenhauer

Version undefined posted 07 September 2021

Posted

Sep 07, 2021

10.26434/chemrxiv-2021-j1m8l

Catalysis

Working Paper

Molecular Electrochemical Reductive Splitting of Dinitrogen with a Molybdenum Complex

Lydia Merakeb, Soukaina Bennaamane, Eric Clot, Nicolas Mézailles, Marc Robert

Version undefined posted 07 September 2021

Posted

Sep 07, 2021

10.26434/chemrxiv-2021-dwvbg

Organic Chemistry

Working Paper

Continuous Flow Bioconjugations of NIR-AZA Fluorophores via Strained Alkyne Cycloadditions with Intra-chip Fluorogenic Monitoring

Donal O'Shea, Sheila Fitzgerald

Version undefined posted 07 September 2021

Posted

Sep 07, 2021

10.26434/chemrxiv-2021-drd4l

Inorganic Chemistry

Working Paper

Selenium Valence-to-Core X-ray Emission Spectroscopy and Kβ HERFD X-ray Absorption Spectroscopy as Complementary Probes of Chemical and Electronic Structure

Justin T. Henthorn, Serena DeBeer

Version undefined posted 07 September 2021

Posted

Sep 07, 2021

10.26434/chemrxiv-2021-0vks3

Materials Chemistry

Working Paper

Intramolecular Through-Space Charge-Transfer Emitters Featuring Thermally Activated Delayed Fluorescence for High-Efficiency Electroluminescent Devices

Yongjun song, lei he, Mingxing Tian, Renyou Yu

Version undefined posted 07 September 2021

Posted

Sep 07, 2021

10.26434/chemrxiv-2021-v2mfm

Inorganic Chemistry

Working Paper

Accessing Three Oxidation States of Cobalt in M6L3 Nanoprisms with Cobalt-Porphyrin Walls

P. Thomas Blackburn, Iram F. Mansoor, Kaitlyn G. Dutton, Alexei M. Tyryshkin, Mark C. Lipke

Version undefined posted 07 September 2021

Posted

Sep 07, 2021

10.26434/chemrxiv-2021-1p0wp

Theoretical and Computational Chemistry

Working Paper

Chelator-based parameterization of the 12-6-4LJ molecular mechanics potential for more realistic metal ion-protein interactions

Paulius Kantakevičius, Calvin Mathiah, Linus Johannissen, Sam Hay

Version undefined posted 07 September 2021

Posted

Sep 07, 2021

10.26434/chemrxiv-2021-l3g6h

Nanoscience

Working Paper

Odorant Binding Changes the Electrical Properties of Olfactory Receptors at the Nanoscale

Anna Lagunas, Christine Belloir, Loic Briand, Pau Gorostiza, Josep Samitier

Version undefined posted 07 September 2021

Posted

Sep 07, 2021

10.26434/chemrxiv-2021-ndbc9

Organic Chemistry

Working Paper

A Data-Driven Approach to the Development and Understanding of Chiroptical Sensors for Alcohols with Remote γ-Stereocenters

Jordan Dotson, Eric Anslyn, Matthew Sigman

Version undefined posted 07 September 2021

Posted

Sep 07, 2021

10.26434/chemrxiv-2021-zqpq8

Theoretical and Computational Chemistry

Working Paper

Filter feature selection for unsupervised clustering of designer drugs using DFT simulated IR spectra data

Kedan He

Version undefined posted 07 September 2021

Posted

Sep 07, 2021

10.26434/chemrxiv-2021-14dlt

Theoretical and Computational Chemistry

Working Paper

A Theoretical Analysis of Coherent Cross-Peaks in Polarization Selective 2DIR for Detection of Cross-α Fibrils

Dean Edun, Olivia Cracchiolo, Arnaldo Serrano

Version undefined posted 07 September 2021

Posted

Sep 07, 2021

10.26434/chemrxiv-2021-qt48w

Catalysis

Working Paper

Activation of Cellulose with Alkaline Earth Metals

Gregory Facas, Vineet Maliekkal, Matthew Neurock, Paul Dauenhauer

Version undefined posted 07 September 2021

Posted

Sep 07, 2021

10.26434/chemrxiv-2021-dwghs

Biological and Medicinal Chemistry

Working Paper

Characterisation and heterologous biosynthesis of burnettiene A, a new polyene-decalin polyketide from Aspergillus burnettii

Indra Roux, Simon Bowles, John A. Kalaitzis, Daniel Vuong, Ernest Lacey, Yit-Heng Chooi, Andrew M. Piggott

Version undefined posted 07 September 2021

Posted

Sep 07, 2021

10.26434/chemrxiv-2021-p016t

Materials Chemistry

Working Paper

Anharmonic lattice dynamics of superionic lithium nitride

Gabriel Krenzer, Chang-Eun Kim, Kasper Tolborg, Benjamin Morgan, Aron Walsh

Version undefined posted 07 September 2021

Posted

Sep 07, 2021

10.26434/chemrxiv-2021-v3b0c

Organic Chemistry

Working Paper

New Application of Natural Language Processing（NLP）for Chemist Predicting Intermediate and Providing an Effective Direction for Mechanism Inference

Jiangcheng Xu, Yun Zhang, Jiale Han, Haoran Qiao, Chengyun zhang, Jing Tang, Shen Xi, Bin Sun, Silong Zhai, Xinqiao Wang, Yejian Wu, Weike Su, Hongliang Duan

Version undefined posted 07 September 2021

Posted

Sep 07, 2021

10.26434/chemrxiv-2021-1bhnc

Catalysis

Working Paper

Highly selective synthesis of citronellal in water at multigram scale by Pd nanoparticles-catalyzed hydrogenation of citral

DUVAL Marion, SAGORIN Gilles, Audrey Denicourt-Nowicki, Alain ROUCOUX

Version undefined posted 08 September 2021

Posted

Sep 08, 2021

10.26434/chemrxiv-2021-7wgsb

Biological and Medicinal Chemistry

Working Paper

An in silico approach for structural and functional annotation of matrix protein of Nipah henipavirus: A protein functional analysis

Apurbo Kumar Paul, Abu Saim Mohammad Saikat

Version undefined posted 08 September 2021

Posted

Sep 08, 2021

10.26434/chemrxiv-2021-34c3s

Organic Chemistry

Working Paper

Copper-Catalyzed Difluoromethylation of Alkyl Halides Enabled by Aryl Radical Activation of Carbon–Halogen Bonds

Aijie Cai, Wenhao Yan, Wei Liu

Version undefined posted 08 September 2021

Posted

Sep 08, 2021

10.26434/chemrxiv-2021-j4j5c-v2

Organic Chemistry

Working Paper

Secondary Phosphine Oxide-Activated Nickel Catalysts for Site-Selective Alkene Isomerization and Remote Hydrophosphination

Lin Huang, En Qi Lim, Ming Joo Koh

Version undefined posted 08 September 2021

Posted

Sep 08, 2021

10.26434/chemrxiv-2021-cld3z

Materials Science

Working Paper

Tuning Valley Degeneracy with Band Inversion

Michael Y. Toriyama, Madison K. Brod, Lidia C. Gomes, Ferdaushi A. Bipasha, Badih A. Assaf, Elif Ertekin, G. Jeffrey Snyder

Version undefined posted 08 September 2021

Posted

Sep 08, 2021

10.26434/chemrxiv-2021-gwn83

Catalysis

Working Paper

Understanding the Crucial Significance of the Temperature and Potential Window on the Stability of Carbon Supported Pt-alloy Nanoparticles as Oxygen Reduction Reaction Electrocatalysts

Tina Đukić, Leonard Jean Moriau, Luka Pavko, Mitja Kostelec, Martin Prokop, Francisco Ruiz-Zepeda, Martin Šala, Goran Dražić, Matija Gatalo, Nejc Hodnik

Version undefined posted 08 September 2021

Posted

Sep 08, 2021

10.26434/chemrxiv-2021-sp3fs

Chemical Engineering and Industrial Chemistry

Working Paper

Prediction of the Osmotic/activity Coefficients of Alkali Hydroxide Electrolytes

Timothy Duignan, Xiu Song Zhao

Version undefined posted 08 September 2021

Posted

Sep 08, 2021

10.26434/chemrxiv-2021-cx7qw-v2

Theoretical and Computational Chemistry

Working Paper

Sensitivity of Molecular Dynamics Simulations to Equilibration Scheme: A Case Study of Bromodomain Protein BRD4-Ligand Complex System

Yunhui Ge, Gaetano Calabro, Christophe Bayly, David Mobley

Version undefined posted 08 September 2021

Posted

Sep 08, 2021

10.26434/chemrxiv-2021-dgzrt

Catalysis

Working Paper

Phosphine/Photoredox Catalyzed anti-Markovnikov Hydroamination of Olefins with Primary Sulfonamides via a-Scission from Phosphoranyl Radicals

Alex Chinn, Kassandra Sedillo, Abigail Doyle

Version undefined posted 08 September 2021

Posted

Sep 08, 2021

10.26434/chemrxiv-2021-llqc5

Materials Science

Working Paper

Conductivity mechanism in ionic 2D carbon nitrides: from hydrated ion motion to enhanced photocatalysis

Julia Kröger, Filip Podjaski, Gökçen Savaşçı, Igor Moudrakovski, Alberto Jimenez-Solano, Maxwell W. Terban, Sebastian Bette, Viola Duppel, Markus Joos, Alessandro Senocrate, Robert Dinnebier, Christian Ochsenfeld, Bettina Valeska Lotsch

Version undefined posted 08 September 2021

Posted

Sep 08, 2021

10.26434/chemrxiv-2021-zb25v

Physical Chemistry

Working Paper

Strong bidentate coordination for surface passivation and ligand-shell engineering of lead halide perovskite nanocrystals in the strongly quantum confined regime

Aaron Malinoski, Guoxiang Hu, Chen Wang

Version undefined posted 09 September 2021

Posted

Sep 09, 2021

10.26434/chemrxiv-2021-40lgb-v2

Theoretical and Computational Chemistry

Working Paper

Property-Optimized Gaussian Basis Sets for Lanthanides

Dmitrij Rappoport

Version undefined posted 09 September 2021

Posted

Sep 09, 2021

10.26434/chemrxiv-2021-qnjnr-v2

Materials Science

Working Paper

Low-temperature and ammonia-free epitaxy of GaN/AlGaN/GaN heterostructure

David Maria Tobaldi, Valentina Triminì, Arianna Cretì, Mauro Lomascolo, Stefano Dicorato, Maria Losurdo, Adriana Passaseo, Vittorianna Tasco

Version undefined posted 09 September 2021

Posted

Sep 09, 2021

10.26434/chemrxiv-2021-pv2xz

Materials Chemistry

Working Paper

Photoluminescence and Electrochemiluminescence of Thermally Activated Delayed Fluorescence (TADF) Emitters Containing Diphenylphosphine Chalcogenide-Substituted Carbazole Donors

Shiv Kumar, Pauline Tourneur, Jonathan Adsetts, Michael Wong, Pachaiyappan Rajamalli, Dongyang Chen, Roberto Lazzaroni, Pascal Viville, David Cordes, Alexandra Slawin, Yoann Olivier, Jerome Cornil, Zhifeng Ding, Eli Zysman-Colman

Version undefined posted 09 September 2021

Posted

Sep 09, 2021

10.26434/chemrxiv-2021-2270g

Chemical Engineering and Industrial Chemistry

Working Paper

Amorphous mesoporous calcium carbonate and magnesium carbonate as effective sorbents for the removal of phosphate in aqueous solutions

Eveline Croket, Michelle Åhlén, Maria Strømme, Ocean Cheung

Version undefined posted 09 September 2021

Posted

Sep 09, 2021

10.26434/chemrxiv-2021-kbd9s

Energy

Working Paper

Identifying high performance and durable methylammonium-free lead halide perovskites through high throughput synthesis and characterization

Yu An, Carlo Andrea Riccardo Perini, Juanita Hidalgo, Andrés-Felipe Castro-Méndez, Vagott Jacob N., Ruipeng Li, Wissam A. Saidi, Shirong Wang, Xianggao Li, Juan-Pablo Correa-Baena

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-1ffjq

Theoretical and Computational Chemistry

Working Paper

InFrag: Using Attribution-based Explainability to Guide Deep Molecular Optimization

Pierre Wüthrich, Jun Jin Choong, Shinya Yuki

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-qtq8d

Materials Chemistry

Working Paper

Ferrocene Metallopolymers of Intrinsic Microporosity (MPIMs)

Tianran Zhai, Kenson Ambrose, Adit Nyayachavadi, Kelly G. Walter, Simon Rondeau-Gagné, Jeremy I. Feldblyum

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-hc38x

Nanoscience

Working Paper

Polydopamine coated CdSe@CdS dot-in-rod heterostructures with Rhodium-based catalysts for stable photocatalytic NAD+ reduction

Marcel Boecker, Mathias Micheel, Alexander K. Mengele, Christof Neumann, Tilmann Herberger, Tommaso Marchesi D'Alvise, Bei Liu, Andreas Undisz, Sven Rau, Andrey Turchanin, Christopher V. Synatschke, Maria Wächtler, Tanja Weil

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-5568h

Catalysis

Working Paper

Reversal of Regioselectivity in Reactions of Donor-Acceptor Cyclopropanes with Eelectrophilic Olefins

Joanna Turkowska, Jakub Durka, Michał Ociepa, Dorota Gryko

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-c8tn7

Inorganic Chemistry

Working Paper

Cationic Effects on the Effective Hydrogen Atom Bond Dissociation Free Energy of High Valent Manganese Imido Complexes

Nadia Leonard, Teera Chantarojsiri, Joseph Ziller, Jenny Yang

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-82zgb

Analytical Chemistry

Working Paper

Stable isotope phosphate labelling of diverse metabolites is enabled by a family of 18O-phosphoramidites

Thomas Haas, Stephan Mundinger, Danye Qiu, Nikolaus Jork, Kevin Ritter, Tobias Dürr-Mayer, Alexander Ripp, Adolfo Saiardi, Gabriel Schaaf, Henning Jessen

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-0r9g7

Catalysis

Working Paper

Photoredox Catalyzed Site-Selective Generation of Carbanions from C(sp3)-H bonds in Amines

Kathiravan Murugesan, Karsten Donabauer, Rok Narobe, Armin Bauer, Volker Derdau, Burkhard Koenig

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-f7kt8

Energy

Working Paper

Low Energy Carbon Capture via Electrochemically Induced pH Swing with Electrochemical Rebalancing

Shijian Jin, Min Wu, Yan Jing, Roy Gordon, Michael Aziz

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-tt6sx

Catalysis

Working Paper

First d0 Metal-Catalyzed Alkyl–Alkyl Cross Coupling Enabled by a Redox-Active Ligand

Roman Belli, Victoria Tafuri, Matthew Joannou, Courtney Roberts

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-t1db1

Polymer Science

Working Paper

Light Directs Monomer Coordination in Catalyst-Free Grignard Photopolymerization

Eliot Woods, Alexandra Berl, Leanna Kantt, Christopher Eckdahl, Michael Wasielewski, Brandon E. Haines, Julia Kalow

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-7hqzk-v2

Physical Chemistry

Working Paper

Hydrogen evolution reaction on Co-Ni core-shell nanoclusters in different sizes: A DFT investigation from geometric structures to electronic structures

Hengyue Xu

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-4d5f4-v2

Materials Chemistry

Working Paper

Optoelectronic and elastic response of fluorinated hexagonal boron nitride monolayer

Shambhu Bhandari Sharma

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-pzp5m

Chemical Engineering and Industrial Chemistry

Working Paper

How much can novel solid sorbents reduce the cost of post-combustion CO2 capture? A techno-economic investigation on the cost limits of pressure-vacuum swing adsorption

Sai Gokul Subraveti, Simon Roussanaly, Rahul Anantharaman, Luca Riboldi, Arvind Rajendran

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-dz39j-v2

Materials Science

Working Paper

Strain driven negative Poisson's ratio and extraordinary light-harvesting response of Penta-BCN monolayer

Shambhu Bhandari Sharma, Ramchandra Bhatta, Rajendra Adhikari, Durga Paudyal

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-92x9d-v2

Theoretical and Computational Chemistry

Working Paper

Determination of Kinetic Properties in Unimolecular Dissociation of Complex Systems from Graph-Theory Based Analysis of an Ensemble of Reactive Trajectories.

Ariel F. Perez-Mellor, Riccardo Spezia

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-m5h7v-v2

Materials Chemistry

Working Paper

Synthesis and Characterization of Magnesium Vanadates as Potential Mg-ion Cathode Materials Through an Ab Initio Guided Carbothermal Reduction Approach

Jeongjae Lee, Sunita Dey, Siân Dutton, Clare Grey

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-q5ln9

Biological and Medicinal Chemistry

Working Paper

Site-Specific DNA Functionalization through the Tetrazene-Forming Reaction in Ionic Liquids

Seiya Ishizawa, Munkhtuya Tumurkhuu, Elizabeth Gross, Jun Ohata

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-zkz9w

Catalysis

Working Paper

Additive-free selective methylation of amines with formic acid over a Pd/In2O3 catalyst

Caroline Genre, Idir Benaissa, Timothé Godou, Mathieu Pinault, Thibault Cantat

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-x19jp

Energy

Working Paper

Kinetically corrected Monte Carlo-molecular dynamics simulations of solid electrolyte interphase growth

Joseph W Abbott, Felix Hanke

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-l8c7b

Materials Science

Working Paper

Structural deformation and mechanical response of CrS2, CrSe2 and Janus CrSSe

Shambhu Bhandari Sharma, Ramesh Paudel, Rajendra Adhikari, Gopi Chandra Kaphle, Durga Paudyal

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-86v0v

Theoretical and Computational Chemistry

Working Paper

Stacked Ensemble Machine Learning for Range-Separation Parameters

Cheng-Wei Ju, Ethan French, Nadav Geva, Alexander Kohn, Zhou Lin

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-68fbm-v2

Organic Chemistry

Working Paper

Superphanes: Facile and Efficient Preparation, Functionalization and Unique Properties

Aimin Li, Yuanchu Liu, Wei Zhou, Yunqi Jiang, Qing He

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-tnfcq

Inorganic Chemistry

Working Paper

Mechanisms of Electrochemical N2 Splitting by a Molybdenum Pincer Complex

Quinton Bruch, Santanu Malakar, Alan Goldman, Alexander Miller

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-b1m0h

Theoretical and Computational Chemistry

Working Paper

A Machine Learning Approach to Calculate Electronic Couplings between Quasi-Diabatic Molecular Orbitals: The Case of DNA

Xin Bai, Xin Guo, Linjun Wang

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-4qcqm

Polymer Science

Working Paper

“Exhaustive” Baeyer-Villiger Oxidation of Poly(Methyl Vinyl Ketone) and Its Copolymers

Pengfei Ma, Christopher M. Plummer, Luo Wenjun, Jiyan Pang, Yongming Chen, Le Li

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-2b35c-v2

Analytical Chemistry

Working Paper

Lighting up Electrochemiluminescent Inactive Dyes by Intramolecular Resonance Energy Transfer

Yongjun Zheng, Hong Yang, Lufang Zhao, Yuhan Bai, Xinghua Chen, Kaiqing Wu, Songqin Liu, Yanfei Shen, Yuanjian Zhang

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-rm8vr

Physical Chemistry

Working Paper

Hydrogen peroxide disproportionation: time-resolved optical measurements of spectra, scattering and imaging combined with correlation analysis and simulations

Mohamed Ibrahim, Rene Nome

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-r48w8

Analytical Chemistry

Working Paper

Revisiting Thin-Layer Electrochemistry in a Chip-Type Cell for the Study of Electroorganic Reactions

Samuel Jaeho Shin, Ji Yong Kim, Sohee An, Moonjoo Kim, Minjee Seo, Su Yong Go, Hyunho Chung, MinKeun Lee, Min-Gyeong Kim, Hong Geun Lee, Taek Dong Chung

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-kpk93-v2

Catalysis

Working Paper

Adsorbed Cobalt Porphyrins Act like Metal Surfaces in Electrocatalysis

Corey J. Kaminsky, Sophia Weng, Joshua Wright, Yogesh Surendranath

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-1fzzt

Theoretical and Computational Chemistry

Working Paper

Harnessing Colossal Magnetic Anisotropy in Sandwiched 3d^2-Metallocenes

Sakshi Nain, Rishu Khurana, Md. Ehesan Ali

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-dbwcv

Biological and Medicinal Chemistry

Working Paper

Cryoradiolysis of oxygenated cytochrome P450 17A1 with lyase substrates generates expected products

Remigio Usai, Ilia Denisov, Stephen Sligar, James Kincaid

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-r67s4

Analytical Chemistry

Working Paper

DeltaPCA: A Statistically Robust Method for Detecting Protein Analyte Binding to Aptamer-Functionalised Nanoparticles using Surface-Enhanced Raman Spectroscopy

Fiona Given, Tamsyn Stanborough, Mark Waterland, Deborah Crittenden

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-j0r1x

Organic Chemistry

Working Paper

Spec2Mol: An end-to-end deep learning framework for translating MS/MS Spectra to de-novo molecules

Eleni Litsa, Vijil Chenthamarakshan, Payel Das, Lydia Kavraki

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-6rdh6

Theoretical and Computational Chemistry

Working Paper

Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory

Aleksandr Lykhin, Donald Truhlar, Laura Gagliardi

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-xr3x5

Nanoscience

Working Paper

High-Performance, Single-Crystal Gold Bowtie Nano-Antennas via Epitaxial Electroless Deposition

Sasan V. Grayli, Saeid Kamal, Gary Leach

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-lj2bz

Inorganic Chemistry

Working Paper

(PNSiMe3)4(NMe)6: A robust tetravalent phosphaza-adamantane scaffold for molecular and macromolecular chemistry

Joseph Bedard, Nicholas J. Roberts, Karlee L. Bamford, Ulrike Werner-Zwanziger, Katherine M. Marczenko, Saurabh S. Chitnis

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-rrm10

Inorganic Chemistry

Working Paper

Aromatic, or Antiaromatic, That Is the Question:

Ben Joseph R Cuyacot, Cina Foroutan-Nejad

Version undefined posted 13 September 2021

Posted

Sep 13, 2021

10.26434/chemrxiv-2021-3gv6v

Materials Chemistry

Working Paper

Performance comparison of r2SCAN and SCAN metaGGA density functionals for solid materials via an automated, high-throughput computational workflow

Ryan Kingsbury, Ayush Gupta, Christopher Bartel, Jason Munro, Shyam Dwaraknath, Matthew Horton, Kristin Persson

Version undefined posted 14 September 2021

Posted

Sep 14, 2021

10.26434/chemrxiv-2021-gwm9m-v2

Biological and Medicinal Chemistry

Working Paper

Chemoproteomic Profiling by Cysteine Fluoroalkylation Reveals the DNA Repair Protein XRCC5 as a Functional Target of Myrocin G

Daniel Abegg, Martin Tomanik, Nan Qiu, Dany Pechalrieu, Anton Shuster, Bruno Commare, Antonio Togni, Seth Herzon, Alexander Adibekian

Version undefined posted 14 September 2021

Posted

Sep 14, 2021

10.26434/chemrxiv-2021-2001z

Inorganic Chemistry

Working Paper

The Importance of Decarbonylation Mechanisms in the Atomic Layer Deposition of High-Quality Ru Films by Zero-Oxidation State Ru(DMBD)(CO)3

Joel Schneider, Camila de Paula, Jacqueline Lewis, Jacob Woodruff, James Raiford, Stacey Bent

Version undefined posted 14 September 2021

Posted

Sep 14, 2021

10.26434/chemrxiv-2021-kj8n3

Biological and Medicinal Chemistry

Working Paper

Design, Synthesis and Biological Evaluation of Novel SARS-CoV-2 3CLpro Covalent Inhibitors

Julia Stille, Jevgenijs Tjutrins, Guanyu Wang, Felipe A. Venegas, Christopher Hennecker, Andres Mauricio Rueda, Itai Sharon, Nicole Blaine, Caitlin E. Miron, Sharon Pinus, Anne Labarre, Jessica Plescia, Mihai Burai Patrascu, Xiaocong Zhang, Alexander S. Wahba, Danielle Vlaho, Mitchell Huot, T. Martin Schmeing, Anthony K Mittermaier, Nicolas Moitessier

Version undefined posted 14 September 2021

Posted

Sep 14, 2021

10.26434/chemrxiv-2021-5twk7-v3

Energy

Working Paper

Long-lifetime, potentially low-cost anthraquinone flow battery chemistry developed from study of effects of water-solubilizing group and connection to core

Yan Jing, Eric Fell, Min Wu, Shijian Jin, Yunlong Ji, Daniel Pollack, Zhijiang Tang, Dian Ding, Meisam Bahari, Marc-Antoni Goulet, Tatsuhiro Tsukamoto, Roy Gordon, Michael Aziz

Version undefined posted 14 September 2021

Posted

Sep 14, 2021

10.26434/chemrxiv-2021-0cb4d

Inorganic Chemistry

Working Paper

Assessing the importance of cation size in the tetragonal-cubic phase transition in lithium garnet electrolytes.

Mark Stockham, Alice Griffiths, Bo Dong, Peter Slater

Version undefined posted 14 September 2021

Posted

Sep 14, 2021

10.26434/chemrxiv-2021-v36v1

Catalysis

Working Paper

Asymmetric synthesis of heterocyclic chloroamines and aziridines by enantioselective protonation of catalytically generated enamines

Liam McLean, Matthew Ashford, James Fyfe, Alexandra Slawin, Andrew Leach, Allan Watson

Version undefined posted 14 September 2021

Posted

Sep 14, 2021

10.26434/chemrxiv-2021-d41h5

Chemical Engineering and Industrial Chemistry

Working Paper

3D Printed Reactors and Kessil Lamp Holders for Flow Photochemistry: Design and System Standardization

Matthew Penny, Stephen Hilton

Version undefined posted 14 September 2021

Posted

Sep 14, 2021

10.26434/chemrxiv-2021-kmxgd

Organic Chemistry

Working Paper

Insights into the Mechanism of an Allylic Arylation Reaction via Photoredox Coupled Hydrogen Atom Transfer

Ethan Spielvogel, Bernard Stevenson, Michael Stringer, John Swierk

Version undefined posted 14 September 2021

Posted

Sep 14, 2021

10.26434/chemrxiv-2021-fh6mj

Materials Chemistry

Working Paper

Comparative study between adsorbents based on magnetic nanoferrite. Application to the removal of methyl orange from wastewater

Sabrine Saad, Sarra Ben Amor, Amel Ben Slimane

Version undefined posted 14 September 2021

Posted

Sep 14, 2021

10.26434/chemrxiv-2021-6bs54

Organic Chemistry

Working Paper

Epoxidation and late-stage C-H functionalization by P450 TamI is mediated by variant heme-iron oxidizing species

Rosa V. Espinoza, Mark A. Maskeri, Aneta Turlik, Anjanay Nangia, Yogan Khatri, John Montgomery, Ken N. Houk, David H. Sherman

Version undefined posted 14 September 2021

Posted

Sep 14, 2021

10.26434/chemrxiv-2021-9q343

Organic Chemistry

Working Paper

Experimental and Computational Investigations into Trivalent Phosphorous-Mediated Radical Thiol Desulfurization

John Lopp, Valerie Schmidt

Version undefined posted 14 September 2021

Posted

Sep 14, 2021

10.26434/chemrxiv-2021-fgq3c

Polymer Science

Working Paper

Truly Random Degradable Vinyl Copolymers via Photocontrolled Radical Ring-Opening Cascade Copolymerization

Wenqi Wang, Zefeng Zhou, Xuanting Tang, Stephanie Moran, Jing Jin, Fredrik Haeffner, Jia Niu

Version undefined posted 14 September 2021

Posted

Sep 14, 2021

10.26434/chemrxiv-2021-gh6gf

Catalysis

Working Paper

Phase and facet-engineering of transition alumina leads to (hydro)thermally stable alumina-supported metal catalysts

Konstantin Khivantsev, Ja-Hun Kwak, Nicholas Jaegers, Yong Wang, Janos Szanyi, Libor Kovarik

Version undefined posted 14 September 2021

Posted

Sep 14, 2021

10.26434/chemrxiv-2021-tq1kw

Nanoscience

Working Paper

Ex Vivo and in Vivo Evaluation of Dodecaborate-Based Clusters Encapsulated in Ferumoxytol Nanoparticles

Nicholas Bernier, James Teh, Derek Reichel, Joanne Zahorsky-Reeves, J. Manuel Perez, Alexander Spokoyny

Version undefined posted 14 September 2021

Posted

Sep 14, 2021

10.26434/chemrxiv-2021-79b8f

Theoretical and Computational Chemistry

Working Paper

Relative Binding Free Energy Predictions for Inhibitors of Tetrameric Influenza Virus Neuraminidase

Billy J Williams-Noonan, Elizabeth Yuriev, David K Chalmers

Version undefined posted 14 September 2021

Posted

Sep 14, 2021

10.26434/chemrxiv-2021-56ds7

Physical Chemistry

Working Paper

Ballistic ΔS=2 Intersystem Crossing in a Cobalt Cubane Following Ligand-Field Excitation Probed by Extreme Ultraviolet Spectroscopy

Yusef Shari'ati, Josh Vura-Weis

Version undefined posted 15 September 2021

Posted

Sep 15, 2021

10.26434/chemrxiv-2021-fh9gb

Biological and Medicinal Chemistry

Working Paper

All-atom molecular dynamics study of hepatitis B virus containing pregenome RNA in solution

Kazushi Fujimoto, Youhei Yamaguchi, Ryo Urano, Wataru Shinoda, Tetsuya Ishikawa, Katsumi Omagari, Yasuhito Tanaka, Atsushi Nakagawa, Susumu Okazaki

Version undefined posted 15 September 2021

Posted

Sep 15, 2021

10.26434/chemrxiv-2021-s94jc-v2

Catalysis

Working Paper

Comparison of Material Activity and Selectivity in the Electrocatalytic Oxidation of Dibenzothiophene

John Swierk, Victoria Kompanijec

Version undefined posted 15 September 2021

Posted

Sep 15, 2021

10.26434/chemrxiv-2021-9dhkz

Materials Chemistry

Working Paper

Accelerated Design of Near-Infrared-II Molecular Fluorophores via First-Principles Understanding and Machine Learning

Shidang Xu, Pengfei Cai, Jiali Li, Xianhe Zhang, Xianglong Liu, Xiaonan Wang, Bin Liu

Version undefined posted 15 September 2021

Posted

Sep 15, 2021

10.26434/chemrxiv-2021-6617l

Organic Chemistry

Working Paper

Wittig olefination “baking powder”: a hexameric halogen-bonded phosphonium salt cage for encapsulation and mechanochemical transformation of small-molecule carbonyl compounds

Joseph Marrett, Hatem Titi, Tomislav Friscic

Version undefined posted 15 September 2021

Posted

Sep 15, 2021

10.26434/chemrxiv-2021-0fg9k

Energy

Working Paper

Resolving chemical and spatial heterogeneities at complex electrochemical interfaces in Li ion batteries

Julia Hestenes, Richard May, Jerzy Sadowski, Naiara Munich, Lauren Marbella

Version undefined posted 15 September 2021

Posted

Sep 15, 2021

10.26434/chemrxiv-2021-dqd9d

Theoretical and Computational Chemistry

Working Paper

Short-Range Imbalances in the AMBER Lennard-Jones Potential for (Deoxy)Ribose…Nucleobase Lone-pair…π Contacts in Nucleic Acids.

Klaudia Mrazikova, Jiri Sponer, Vojtech Mlynsky, Pascal Auffinger, Holger Kruse

Version undefined posted 15 September 2021

Posted

Sep 15, 2021

10.26434/chemrxiv-2021-bxpzz

Catalysis

Working Paper

Operando surface chemistry of micro- and nanocubic copper catalysts for electrochemical CO2 reduction

Karla Banjac, Thanh Hai Phan, Fernando P. Cometto, Patrick Alexa, Yunchang Liang, Rico Gutzler, Magalí Lingenfelder

Version undefined posted 15 September 2021

Posted

Sep 15, 2021

10.26434/chemrxiv-2021-xwlt8

Energy

Working Paper

On the climate impacts of blue hydrogen production

Christian Bauer, Karin Treyer, Cristina Antonini, Joule Bergerson, Matteo Gazzani, Emre Gencer, Jon Gibbins, Marco Mazzotti, Sean T. McCoy, Russell McKenna, Robert Pietzker, Arvind P. Ravikumar, Matteo C. Romano, Falko Ueckerdt, Jaap Vente, Mijndert van der Spek

Version undefined posted 15 September 2021

Posted

Sep 15, 2021

10.26434/chemrxiv-2021-hz0qp

Theoretical and Computational Chemistry

Working Paper

Electrocatalytic CO2 hydrogenation to C2 based products through C–C coupling over Cu(100) nanocube

Shyama Charan Mandal, Biswarup Pathak

Version undefined posted 15 September 2021

Posted

Sep 15, 2021

10.26434/chemrxiv-2021-nlw4s

Catalysis

Working Paper

Reaction on a Rink: Kondo-Enhanced Heterogeneous Single-atom Catalysis

Xiangyang Li, Hong Gong, Qingfeng Zhuang, Bing Wang, Xiao Zheng, Jinlong Yang

Version undefined posted 16 September 2021

Posted

Sep 16, 2021

10.26434/chemrxiv-2021-751ns-v2

Physical Chemistry

Working Paper

On the Role of the Electron-Dipole Interaction in Photodetachment Angular Distributions

C. Annie Hart, Justin Lyle, Joseph Spellberg, Anna I. Krylov, Richard Mabbs

Version undefined posted 16 September 2021

Posted

Sep 16, 2021

10.26434/chemrxiv-2021-9h59t

Physical Chemistry

Working Paper

A new twist in eutectic composition: deracemization of a racemic compound amino acid by Viedma ripening and temperature fluctuation.

CRISTOBAL VIEDMA, José Eugenio Ortíz

Version undefined posted 16 September 2021

Posted

Sep 16, 2021

10.26434/chemrxiv-2021-38xnd-v4

Chemical Engineering and Industrial Chemistry

Working Paper

Formation of Pharmaceutical Salts and Cocrystals via Vapour-Assisted Tumbling (VAT) – A Solvent Efficient Process with Potential Industrial Applications

Alexander J. Stirk, Fabio E. S. Souza, Jenny Gerster, Fatemeh M. Mir, Avedis Karadeolian, Allan W. Rey

Version undefined posted 16 September 2021

Posted

Sep 16, 2021

10.26434/chemrxiv-2021-qgnfh-v2

Catalysis

Working Paper

Palladium-Catalyzed Nondirected Late-Stage C-H Deuteration of Arenes

Mirxan Farizyan, Arup Mondal, Sourjya Mal, Fritz Deufel, Manuel van Gemmeren

Version undefined posted 16 September 2021

Posted

Sep 16, 2021

10.26434/chemrxiv-2021-vtsnn-v2

Materials Chemistry

Working Paper

Conduction of Electric Current to Organic Molecules observed by Carrier Transport Mobility Measurements

Toshiki Komatsu

Version undefined posted 16 September 2021

Posted

Sep 16, 2021

10.26434/chemrxiv-2021-zhxf2

Biological and Medicinal Chemistry

Working Paper

Conjugation of proapoptotic peptides with folate and cyanine dyes for enhanced potency and selectivity towards tumor cell lines

Davide Cardella, Louis Yu Pan Luk, Yu-Hsuan Tsai

Version undefined posted 16 September 2021

Posted

Sep 16, 2021

10.26434/chemrxiv-2021-qn8wb

Physical Chemistry

Working Paper

Divalent Ion-Specific Outcomes on Stern Layer Structure and Total Surface Potential at the Silica:Water Interface

Emily Ma, Franz Geiger

Version undefined posted 16 September 2021

Posted

Sep 16, 2021

10.26434/chemrxiv-2021-s1bbw

Biological and Medicinal Chemistry

Working Paper

Impairing Proliferation of Glioblastoma Multiforme with CD44+ Selective Conjugated Polymer Nanoparticles

Dorota Lubanska, Sami Alrashed, Gage T. Mason, Fatima Nadeem, Mitchell DiPasquale, Angela Awada, Aleena Malik, Mohamed A. R. Soliman, Ana C. deCarvalho, Abdalla Shamisa, Swati Kulkarni, Drew Marquardt, Lisa A. Porter, Simon Rondeau-Gagné

Version undefined posted 16 September 2021

Posted

Sep 16, 2021

10.26434/chemrxiv-2021-c7xz5-v2

Analytical Chemistry

Working Paper

A versatile capillaric microfluidics viscometer platform for bar-graph type point-of-care diagnostics

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

Version undefined posted 16 September 2021

Posted

Sep 16, 2021

10.26434/chemrxiv-2021-w0zc9

Materials Chemistry

Working Paper

Double Heterohelicenes Composed of Benzo[b]- and Dibenzo[b,i]phenoxazine: A Comprehensive Comparison of Their Electronic and Chiroptical Properties

Daisuke Sakamaki, Shunya Tanaka, Katsuki Tanaka, Mayu Takino, Masayuki Gon, Kazuo Tanaka, Takashi Hirose, Daichi Hirobe, Hiroshi M. Yamamoto, Hideki Fujiwara

Version undefined posted 16 September 2021

Posted

Sep 16, 2021

10.26434/chemrxiv-2021-stm4j-v2

Theoretical and Computational Chemistry

Working Paper

Evidence of sulfur centered hydrogen bond with sulfur atoms as a donor in aromatic thiols and aliphatic thiols on complexation with water using quantum mechanical methods

Arnav Paul, Renjith Thomas

Version undefined posted 16 September 2021

Posted

Sep 16, 2021

10.26434/chemrxiv-2021-26ltj

Analytical Chemistry

Working Paper

Radical Fragment Ions in Collision-Induced Dissociation Mass Spectrometry

Shipei Xing, Tao Huan

Version undefined posted 16 September 2021

Posted

Sep 16, 2021

10.26434/chemrxiv-2021-wmplb

Organic Chemistry

Working Paper

A selenium-based cysteine surrogate for protein chemical synthesis

Olga Firstova, Vangelis Agouridas, Vincent Diemer, Oleg Melnyk

Version undefined posted 16 September 2021

Posted

Sep 16, 2021

10.26434/chemrxiv-2021-5nn16

Inorganic Chemistry

Working Paper

Examining the Modular Synthesis of [Cp*Rh] Monohydrides Supported by Chelating Diphosphine Ligands

Chelsea Comadoll, Wade Henke, Julie Hopkins Leseberg, Justin Douglas, Allen Oliver, Victor Day, James Blakemore

Version undefined posted 16 September 2021

Posted

Sep 16, 2021

10.26434/chemrxiv-2021-w5z9k

Catalysis

Working Paper

Photoenzymatic Synthesis of 𝜶-Tertiary Amines By Engineered Flavin-Dependent ‘Ene’-Reductases

Xin Gao, Joshua Turek-Herman, Young Joo Choi, Ryan Cohen, Todd Hyster

Version undefined posted 16 September 2021

Posted

Sep 16, 2021

10.26434/chemrxiv-2021-955hf

Materials Science

Working Paper

Exploration of reduced graphene oxide microparticles as electrocatalytic materials in vanadium redox flow batteries

Amira Alazmi, Charles Wan, Pedro Costa, Fikile Brushett

Version undefined posted 16 September 2021

Posted

Sep 16, 2021

10.26434/chemrxiv-2021-qrz1m

Catalysis

Working Paper

EnzymeML – a data exchange format for biocatalysis and enzymology

Jan Range, Colin Halupczok, Jens Lohmann, Neil Swainston, Carsten Kettner, Frank T. Bergmann, Andreas Weidemann, Ulrike Wittig, Santiago Schnell, Jürgen Pleiss

Version undefined posted 16 September 2021

Posted

Sep 16, 2021

10.26434/chemrxiv-2021-bkxzw

Theoretical and Computational Chemistry

Working Paper

Generative Pre-Training from Molecules

Sanjar Adilov

Version undefined posted 16 September 2021

Posted

Sep 16, 2021

10.26434/chemrxiv-2021-5fwjd

Theoretical and Computational Chemistry

Working Paper

RegioML: Predicting the regioselectivity of electrophilic aromatic substitution reactions using machine learning

Nicolai Ree, Andreas H. Göller, Jan H. Jensen

Version undefined posted 16 September 2021

Posted

Sep 16, 2021

10.26434/chemrxiv-2021-l2fvl

Inorganic Chemistry

Working Paper

Path-Dependency of Energy Decomposition Analysis & the Elusive Nature of Bonding

Jordi Poater, Diego M. Andrada, Miquel Sola, Cina Foroutan-Nejad

Version undefined posted 16 September 2021

Posted

Sep 16, 2021

10.26434/chemrxiv-2021-6s3q7

Organic Chemistry

Working Paper

A General Method for Synthesis of Isomaleimide Derivatives

SUDERSHAN GONDI

Version undefined posted 16 September 2021

Posted

Sep 16, 2021

10.26434/chemrxiv-2021-hb4dq

Organic Chemistry

Working Paper

Synthesis of Chain Transfer Agents for RAFT Polymerization by using DBU

SUDERSHAN GONDI

Version undefined posted 16 September 2021

Posted

Sep 16, 2021

10.26434/chemrxiv-2021-sf0t0

Theoretical and Computational Chemistry

Working Paper

A Favorable Path to Domain Separation in the Orange Carotenoid Protein

Mahmoud Sharawy, Natalia B. Pigni, Eric R. May, José A. Gascón

Version undefined posted 16 September 2021

Posted

Sep 16, 2021

10.26434/chemrxiv-2021-cwhv4

Catalysis

Working Paper

First-row Transition Metal Antimonates for the Oxygen Reduction Reaction

G. T. Kasun Kalhara Gunasooriya, Melissa E. Kreider, Yunzhi Liu, José A. Zamora Zeledón, Zhenbin Wang, Eduardo Valle, An-Chih Yang, Alessandro Gallo, Robert Sinclair, Michaela Burke Stevens, Thomas F. Jaramillo, Jens K. Nørskov

Version undefined posted 17 September 2021

Posted

Sep 17, 2021

10.26434/chemrxiv-2021-rmcq1

Analytical Chemistry

Working Paper

Adding colour to mass spectra: Charge Determination Analysis (CHARDA) assigns charge state to every ion peak

Yaroslav Lyutvinskiy, Konstantin O. Nagornov, Anton N. Kozhinov, Natalia Gasilova, Laure Menin, Zhaowei Meng, Xuepei Zhang, Amir Ata Saei, Yury O. Tsybin, Alexander Makarov, Roman Zubarev

Version undefined posted 17 September 2021

Posted

Sep 17, 2021

10.26434/chemrxiv-2021-f6n9j

Biological and Medicinal Chemistry

Working Paper

Precise and Long-Term Tracking of Mitochondria in Neurons using a Bioconjugatable and Photostable AIE Luminogen

Hojeong Park, Guangle Niu, Chao Wu, Chungwon Park, Hyokeun Park, Ryan T. K. Kwok, Benzhao He, Benzhong Tang

Version undefined posted 17 September 2021

Posted

Sep 17, 2021

10.26434/chemrxiv-2021-0gqpg

Catalysis

Working Paper

Low-temperature ammonia synthesis on electron-rich [RuH6] catalytic centers

Jaysree Pan, Qianru Wang, Jianping Guo, Heine Anton Hansen, Ping Chen, Tejs Vegge

Version undefined posted 17 September 2021

Posted

Sep 17, 2021

10.26434/chemrxiv-2021-6n9r5

Theoretical and Computational Chemistry

Working Paper

Using molecular dynamics simulation to study the polarization response of the liquid water interface to surface charge heterogeneity

Sucheol Shin, Adam Willard

Version undefined posted 17 September 2021

Posted

Sep 17, 2021

10.26434/chemrxiv-2021-1qjsf-v2

Organic Chemistry

Working Paper

Reactant-Induced Photoactivation of a Gold-Catalyzed Csp2-Csp Cross-Coupling Leading to Indoles

Fen Zhao, Mehdi Abdellaoui, Jérome Berthet, Vincent Corcé, Stéphanie Delbaere, Héloïse Dossmann, Agathe Espagne, Jérémy Forté, Ludovic Jullien, Thomas Le Saux, Virginie Mouriès-Mansuy, Cyril Ollivier, Louis Fensterbank

Version undefined posted 17 September 2021

Posted

Sep 17, 2021

10.26434/chemrxiv-2021-vfvkd-v2

Theoretical and Computational Chemistry

Working Paper

Chebyshev Matrix Product States with Canonical Orthogonalization for Spectral Functions of Many-Body Systems

Tong Jiang, Jiajun Ren, Zhigang Shuai

Version undefined posted 17 September 2021

Posted

Sep 17, 2021

10.26434/chemrxiv-2021-jwdb5-v2

Inorganic Chemistry

Working Paper

Elucidating Cooperative Luminescence and Cooperative Sensitisation Upconversion of Nonanuclear Lanthanide Complexes in Solution

Richard Knighton, Lohona Soro, Laura Frances-Soriano, Aurora Rodriguez-Rodriguez, Guillaume Pilet, Marc Lenertz, Carlos Platas-Iglesias, Niko Hildebrandt, Loic Charbonniere

Version undefined posted 17 September 2021

Posted

Sep 17, 2021

10.26434/chemrxiv-2021-qswpp

Energy

Working Paper

Fast, accurate and non-empirical determination of the lattice thermal conductivities of I-III-VI2 chalcopyrite semiconductors

Jose J. Plata, Victor Posligua, Antonio Marquez, Javier Fernández Sanz, Ricardo Grau-Crespo

Version undefined posted 17 September 2021

Posted

Sep 17, 2021

10.26434/chemrxiv-2021-dj90x

Materials Chemistry

Working Paper

Unprecedented and Readily Tunable Photoluminescence from Aliphatic Quaternary Ammonium Salts

Saixing Tang, Zihao Zhao, Tianjia Yang, Yunzhong Wang, Xiaohong Chen, Wang Zhang Yuan

Version undefined posted 17 September 2021

Posted

Sep 17, 2021

10.26434/chemrxiv-2021-3w14l

Physical Chemistry

Working Paper

Electrostatics drive oligomerization and aggregation of human Interferon alpha-2a

Christin Pohl, Marco Polimeni, Sowmya Indrakumar, Werner Streicher, Guenther Peters, Allan Noergaard, Mikael Lund, Pernille Harris

Version undefined posted 17 September 2021

Posted

Sep 17, 2021

10.26434/chemrxiv-2021-zdnj1

Theoretical and Computational Chemistry

Working Paper

Spatial control of heat flow at the nanoscale using Janus particles

Juan D. Olarte-Plata, Jordan Gabriel, Pablo Albella, Fernando Bresme

Version undefined posted 17 September 2021

Posted

Sep 17, 2021

10.26434/chemrxiv-2021-z9mc9

Theoretical and Computational Chemistry

Working Paper

Benchmarking molecular feature attribution methods with activity cliffs

José Jiménez Luna, Miha Skalic, Nils Weskamp

Version undefined posted 17 September 2021

Posted

Sep 17, 2021

10.26434/chemrxiv-2021-pp88m

Chemical Engineering and Industrial Chemistry

Working Paper

Predicting Solvation Thermodynamics in Water and Ionic Liquids using the Multi-Scale Solvation Layer Interface Condition (SLIC)

Ali Mehdizadeh Rahimi, Safa Jamali, Jaydeep Bardhan, Steve Lustig

Version undefined posted 17 September 2021

Posted

Sep 17, 2021

10.26434/chemrxiv-2021-dz2d8

Inorganic Chemistry

Working Paper

Icosahedral Meta-Carboranes Containing Exopolyhedral B-Se and B-Te Bonds

Harrison Mills, Fadi Alsarhan, Ta-Chung Ong, Milan Gembicky, Arnold Rheingold, Alexander Spokoyny

Version undefined posted 17 September 2021

Posted

Sep 17, 2021

10.26434/chemrxiv-2021-01xcb

Materials Chemistry

Working Paper

Highly regioselective surface acetylation of cellulose and shaped cellulose constructs in the gas-phase

Tetyana Koso, Marco Beaumont, Blaise Tardy, Daniel Rico del Cerro, Samuel Eyley, Wim Thielemans, Orlando Rojas, Ilkka Kilpeläinen, Alistair King

Version undefined posted 17 September 2021

Posted

Sep 17, 2021

10.26434/chemrxiv-2021-q6hq6

Physical Chemistry

Working Paper

Sequential Storage and Release of Microdroplets for On and Off-chip Analysis

Zenon Toprakcioglu, Tuomas Knowles

Version undefined posted 20 September 2021

Posted

Sep 20, 2021

10.26434/chemrxiv-2021-66zrn

Physical Chemistry

Working Paper

New Insights into the Crystallographic Disorder in the Polymorphic Forms of Aspirin from Low-frequency Vibrational Analysis

Qi Li, Andrew D. Bond, Timothy M. Korter, J. Axel Zeitler

Version undefined posted 20 September 2021

Posted

Sep 20, 2021

10.26434/chemrxiv-2021-dnkh4

Theoretical and Computational Chemistry

Working Paper

Stochastic Generalized Active Space Self-Consistent Field: Theory and Application

Oskar Weser, Kai Guther, Khaldoon Ghanem, Giovanni Li Manni

Version undefined posted 20 September 2021

Posted

Sep 20, 2021

10.26434/chemrxiv-2021-lk7rg-v2

Catalysis

Working Paper

Organophotocatalytic Late-stage N-CH3 Oxidation of Trialkylamines with O2 in Continuous Flow

Mark J. P. Mandigma, Jonas Zurauskas, Callum I. MacGregor, Lee J. Edwards, Ahmed Shahin, Ludwig d'Heureuse, Philip Yip, David J. S. Birch, Thomas Gruber, Jörg Heilmann, Matthew P. John, Joshua P. Barham

Version undefined posted 20 September 2021

Posted

Sep 20, 2021

10.26434/chemrxiv-2021-zpfxf

Catalysis

Working Paper

Non-innocent hybrid cycloolefin ligands for palladium/olefin cooperative catalysis

Ya-Xin Zheng, Lei Jiao

Version undefined posted 20 September 2021

Posted

Sep 20, 2021

10.26434/chemrxiv-2021-9mgk2-v2

Nanoscience

Working Paper

Red-Emissive Nanocrystals of Cs4MnxCd1-xSb2Cl12 Layered Perovskite

Emanuela Sartori, Marta Campolucci, Dmitry Baranov, Min Zeng, Stefano Toso, Maurizio Ferretti, Zeger Hens, Liberato Manna, Federico Locardi

Version undefined posted 20 September 2021

Posted

Sep 20, 2021

10.26434/chemrxiv-2021-d6k2z

Materials Chemistry

Working Paper

Role of Terminal Groups in Aromatic Molecules on the Growth of Al2O3-Based Hybrid Materials

Arbresha Muriqi, Maarit Karppinen, Michael Nolan

Version undefined posted 20 September 2021

Posted

Sep 20, 2021

10.26434/chemrxiv-2021-7w0dt

Theoretical and Computational Chemistry

Working Paper

Probing Molecular Chirality of Ground and Electronically Excited States in the UV-vis and X-ray Regimes: An EOM-CCSD Study

Josefine Andersen, Kaushik D. Nanda, Anna I. Krylov, Sonia Coriani

Version undefined posted 20 September 2021

Posted

Sep 20, 2021

10.26434/chemrxiv-2021-v8qzs

Catalysis

Working Paper

Rhodium Catalyzed Stereoselective Mono-alkenylation of Aryl sp2 C-H Bond via C-N Bond Cleavage: N-allylbenzimidazole as Strategic Alkenylating Agent

Pragati Biswal, Tanmayee Nanda, Shyam Kumar Banjare, Smruti Ranjan Mohanty, Ponneri C. Ravikumar

Version undefined posted 20 September 2021

Posted

Sep 20, 2021

10.26434/chemrxiv-2021-w1d35

Nanoscience

Working Paper

The DNA–carbon nanotube binding mode determines the efficiency of carbon nanotube-mediated DNA delivery to intact plants

Zahir Ali, Maged Serag, Gozde Demirer, Bruno Torre, Enzo di Fabrizio, Markita Landry, Satoshi Habuchi, Magdy Mahfouz

Version undefined posted 20 September 2021

Posted

Sep 20, 2021

10.26434/chemrxiv-2021-43vr3

Materials Chemistry

Working Paper

Unravelling the impact of Ta doping on the electronic and structural properties of titania: A combined theoretical and experimental approach

Vignesh Kumaravel, Maria Barbara Maccioni, Snehamol Mathew, Steven Hinder, John Bartlett, Michael Nolan, Suresh Pillai

Version undefined posted 20 September 2021

Posted

Sep 20, 2021

10.26434/chemrxiv-2021-k044k

Physical Chemistry

Working Paper

Proton Transfer from a Photoacid to Water: First Principles Simulations and Fast Fluorescence Spectroscopy

Alice R. Walker, Boning Wu, Jan Meisner, Michael D. Fayer, Todd J. Martinez

Version undefined posted 20 September 2021

Posted

Sep 20, 2021

10.26434/chemrxiv-2021-cdzlk

Theoretical and Computational Chemistry

Working Paper

MoloVol: an easy-to-use program to calculate various volumes and surface areas of chemical structures and identify cavities

Jasmin B. Maglic, Roy Lavendomme

Version undefined posted 20 September 2021

Posted

Sep 20, 2021

10.26434/chemrxiv-2021-dss1j

Theoretical and Computational Chemistry

Working Paper

Exploring graph traversal algorithms in graph-based molecular generation

Rocío Mercado, Esben Bjerrum, Ola Engkvist

Version undefined posted 20 September 2021

Posted

Sep 20, 2021

10.26434/chemrxiv-2021-5c5l1-v2

Physical Chemistry

Working Paper

Setting up the HyDRA blind challenge for the microhydration of organic molecules

Taija Lena Fischer, Margarethe Bödecker, Anne Zehnacker-Rentien, Ricardo A. Mata, Martin A. Suhm

Version undefined posted 20 September 2021

Posted

Sep 20, 2021

10.26434/chemrxiv-2021-w8v42

Biological and Medicinal Chemistry

Working Paper

Protective Effect of Starch-stabilized Selenium Nanoparticles against Melamine-induced Hepato-renal Toxicity in Male Albino Rats

Zainab Sabry Othman Ahmed, Mona K. Galal, Elsayed A. Drweesh, Khaled S. Abou-El-Sherbini, Eman A.M. Elzahany, Mohamed Elnagar, Noha A. E. Yasin

Version undefined posted 20 September 2021

Posted

Sep 20, 2021

10.26434/chemrxiv-2021-490hl-v2

Organic Chemistry

Working Paper

Optical Nature of Non-Substituted Triphenylmethyl Cation: Crystalline State Emission, Thermochromism, and Phosphorescence

Tomohiko Nishiuchi, Hikaru Sotome, Risa Fukuuchi, Kenji Kamada, Hiroshi Miyasaka, Takashi Kubo

Version undefined posted 20 September 2021

Posted

Sep 20, 2021

10.26434/chemrxiv-2021-jnskt-v3

Materials Science

Working Paper

Synthesis and Photoluminescence Properties of MoS2/Graphene Hetero-Structure by Liquid Phase Exfoliation

Durai Murugan Kandhasamy, Paulpandian Muthu Mareeswaran, Chellappan Selvaraju, Namasivayam Dhenadhayalan

Version undefined posted 20 September 2021

Posted

Sep 20, 2021

10.26434/chemrxiv-2021-m0k1m-v2

Theoretical and Computational Chemistry

Working Paper

Plasmon Character Index: An Accurate and Efficient Metric for Identifying and Quantifying Plasmons in Molecules

James Langford, Xi Xu, Yang Yang

Version undefined posted 20 September 2021

Posted

Sep 20, 2021

10.26434/chemrxiv-2021-z8kf5-v2

Theoretical and Computational Chemistry

Working Paper

Tuning the Dielectric Response in a Nanocomposite Material through Nanoparticle Morphology

Archita Adluri, Brett Henderson, Irina Paci

Version undefined posted 20 September 2021

Posted

Sep 20, 2021

10.26434/chemrxiv-2021-1kgg7

Catalysis

Working Paper

High-Temperature Decomposition of Diisopropyl Methylphosphonate (DIMP) on Alumina: Mechanistic Predictions from Ab Initio Molecular Dynamics

Sohag Biswas, Bryan Wong

Version undefined posted 20 September 2021

Posted

Sep 20, 2021

10.26434/chemrxiv-2021-47f84

Theoretical and Computational Chemistry

Working Paper

Photophysical property and optical nonlinearity of cyclo[18]carbon (C18) precursors, C18-(CO)n (n = 2, 4, and 6): Focusing on the effect of carbonyl (-CO) groups

Xia Wang, Zeyu Liu, Xiufen Yan, Tian Lu, Haowei Wang, Weiwei Xiong

Version undefined posted 20 September 2021

Posted

Sep 20, 2021

10.26434/chemrxiv-2021-mkfdj

Catalysis

Working Paper

Multiple C-C bond formation upon electrocatalytic reduction of CO2 by a molecular catalyst

Si-Thanh DONG, Chen Xu, Benedikt Lassalle-Kaiser

Version undefined posted 20 September 2021

Posted

Sep 20, 2021

10.26434/chemrxiv-2021-j1h90

Analytical Chemistry

Working Paper

REverSe TRanscrIptase Chain Termination (RESTRICT) for Selective Measurement of Nucleotide Analogs Used in HIV Care and Prevention

Ayokunle Oluwafemi Olanrewaju, Benjamin Sullivan, Alicia Gim, Derin Sevenler, Andrew Bender, Paul Drain, Jonathan Posner

Version undefined posted 20 September 2021

Posted

Sep 20, 2021

10.26434/chemrxiv-2021-q65sr

Organic Chemistry

Working Paper

Synthetic Studies of Maleimide Derivatives for Bioconjugates Polymers by RAFT polymerization.

SUDERSHAN GONDI

Version undefined posted 21 September 2021

Posted

Sep 21, 2021

10.26434/chemrxiv-2021-xhq0n

Materials Chemistry

Working Paper

Tuning the porosity, water interaction and redispersion of nanocellulose hydrogels by osmotic dehydration

Valentina Guccini, Josphat Phiri, Jon Trifol, Ville Rissanen, Maryam Mousavi, Jaana Vapaavuori, Tekla Tammelin, Thaddeus Maloney, Eero Kontturi

Version undefined posted 21 September 2021

Posted

Sep 21, 2021

10.26434/chemrxiv-2021-q50rd

Catalysis

Working Paper

Stabilizing Highly Dispersed Halo Sites in Thermally Restructured Palladium Core@shell Nanoparticles for Improved Catalyst Activity and Durability

Alexander Hill, Adarsh Bhat, Zachary Berquist, Galen Fisher, Andrej Lenert, Johannes Schwank

Version undefined posted 21 September 2021

Posted

Sep 21, 2021

10.26434/chemrxiv-2021-d5ksj

Biological and Medicinal Chemistry

Working Paper

A fluorescent amyloid sensor for quantitative super-resolution imaging of amyloid fibril assembly.

Amandeep Kaur, Liam D. Adair, Sarah R. Ball, Elizabeth J. New, Margaret Sunde

Version undefined posted 21 September 2021

Posted

Sep 21, 2021

10.26434/chemrxiv-2021-hhjvc

Physical Chemistry

Working Paper

Why Is Tetrahydrofuran a Good Solvent for Calcium Batteries? Insights From Ab Initio Molecular Dynamics Simulations

Shreyas Pathreeker, Ian D. Hosein

Version undefined posted 21 September 2021

Posted

Sep 21, 2021

10.26434/chemrxiv-2021-f4sj8-v2

Nanoscience

Working Paper

Single-Macromolecular Level Imaging of a Hydrogel Structure

Ryuji Kiyama, Takayuki Nonoyama, Sedlacik Tomas, Hiroshi Jinnai, Jian Ping Gong

Version undefined posted 21 September 2021

Posted

Sep 21, 2021

10.26434/chemrxiv-2021-x1s5k

Physical Chemistry

Working Paper

A Computational Study on the Ca2+ Solvation, Coordination Environment, and Mobility in Electrolytes for Calcium Ion Batteries

Saeid Biria, Shreyas Pathreeker, Ian D. Hosein

Version undefined posted 21 September 2021

Posted

Sep 21, 2021

10.26434/chemrxiv-2021-djssr-v2

Polymer Science

Working Paper

Ultrafast reclamation of fracking effluents using surface-engineered nanosilicon sponges

Pavani Cherukupally, Wei Sun, Daryl R Williams, Geoffrey A Ozin, Amy M Bilton

Version undefined posted 21 September 2021

Posted

Sep 21, 2021

10.26434/chemrxiv-2021-b36vm

Nanoscience

Working Paper

Tracking the Catalyst Layer Depth-Dependent Electrochemical Degradation of a Bimodal Pt/C Fuel Cell Catalyst: A Combined Operando Small- and Wide-Angle X-Ray Scattering Study

Johanna Schröder, Rebecca K. Pittkowski, Isaac Martens, Raphaël Chattot, Jakub Drnec, Jonathan Quinson, Jacob J. K. Kirkensgaard, Matthias Arenz

Version undefined posted 21 September 2021

Posted

Sep 21, 2021

10.26434/chemrxiv-2021-55g6z

Theoretical and Computational Chemistry

Working Paper

Spinristor: A Swiss Army Knife of Molecular Electronics

Esmaeil Farajpour Bonab, Adam Jaros, Zahra Badri, Lucie Tučková, Michal Straka, Cina Foroutan-Nejad

Version undefined posted 21 September 2021

Posted

Sep 21, 2021

10.26434/chemrxiv-2021-9xgrq

Theoretical and Computational Chemistry

Working Paper

Behavior of Linear and Nonlinear Dimensionality Reduction for Collective Variable Identication of Small Molecule Solution-Phase Reactions

Hung Le, Sushant Kumar, Nathan May, Ernesto Martinez-Baez, Ravishankar Sundararaman, Bala Krishnamoorthy, Aurora Clark

Version undefined posted 21 September 2021

Posted

Sep 21, 2021

10.26434/chemrxiv-2021-ln16w

Polymer Science

Working Paper

Thermoresponsive hydrogels for atmospheric water vapor harvesting

Pavani Cherukupally, Boyuan Hao, Zhongshen Zhang, Daryl R Williams

Version undefined posted 22 September 2021

Posted

Sep 22, 2021

10.26434/chemrxiv-2021-vmf6c

Organic Chemistry

Working Paper

Transition metal-free photodecarboxylative amination of redox-active esters with diazirines

Vishala Maharaj, Preeti Chandrachud, Wen Che, Lukasz Wojtas, Justin Lopchuk

Version undefined posted 22 September 2021

Posted

Sep 22, 2021

10.26434/chemrxiv-2021-hdl4j

Physical Chemistry

Working Paper

Charge Induced Chi(3) Susceptibility in Interfacial Nonlinear Optical Spectroscopy Beyond the Bulk Aqueous Contributions: The Case for Silica/Water Interface

Hui Wang, Xiaohua Hu, Hongfei Wang

Version undefined posted 22 September 2021

Posted

Sep 22, 2021

10.26434/chemrxiv-2021-stnt5

Theoretical and Computational Chemistry

Working Paper

A Computationally-Realizable Rigorous Canonical Numbering Algorithm for Chemical Graphs with its Open-Source Implementation in Rust

Qin Wan

Version undefined posted 22 September 2021

Posted

Sep 22, 2021

10.26434/chemrxiv-2021-0l9wx

Analytical Chemistry

Working Paper

Flow cell to study crystallisation processes in-situ using terahertz time-domain spectroscopy

Qi Li, Johanna Kölbel, Terry Threlfall, Axel Zeitler

Version undefined posted 22 September 2021

Posted

Sep 22, 2021

10.26434/chemrxiv-2021-mnchm

Materials Science

Working Paper

Investigation of the structure and properties of ceramic materials with a rigid system of microfiltration transport pores based on basalt fibers

Siarhei Besarab, Sergey Azarov, Justyna Sauka, Evgeny Petyushik, Tatyana Azarova, Alexey Drobysh

Version undefined posted 22 September 2021

Posted

Sep 22, 2021

10.26434/chemrxiv-2021-46cg5

Materials Chemistry

Working Paper

Urazole as an unorthodox functional group for fabrication of anionic hydrogels and ion-exchange materials

Saltuk Hanay, Ali Fallah, Efsun Senturk, Ferdows Afghah, Hulya Yilmaz, Mustafa Culha, Bahattin Koc

Version undefined posted 22 September 2021

Posted

Sep 22, 2021

10.26434/chemrxiv-2021-54w4m

Biological and Medicinal Chemistry

Working Paper

Discovery and characterization of benzyloxy piperidine based dopamine 4 receptor antagonists

Kirsten Tolentino, Viktoriya Mashinson, Anish Vadukoot, Corey Hopkins

Version undefined posted 22 September 2021

Posted

Sep 22, 2021

10.26434/chemrxiv-2021-c13nz

Catalysis

Working Paper

Exploring the Relationship between the CO Oxidation Reaction and the Elemental Composition in Electrocatalysts with Machine Learning - a Case Study of PtRuPdRhAu High Entropy Alloys

Vladislav Mints, Jack Pedersen, Alexander Bagger, Jonathan Quinson, Andy Anker, Kirsten Jensen, Jan Rossmeisl, Matthias Arenz

Version undefined posted 22 September 2021

Posted

Sep 22, 2021

10.26434/chemrxiv-2021-zpbqb-v3

Theoretical and Computational Chemistry

Working Paper

Two Faces of the Two Phase Thermodynamic Model

Ádám Madarász, Andrea Hamza, Dávid Ferenc, Imre Bakó

Version undefined posted 22 September 2021

Posted

Sep 22, 2021

10.26434/chemrxiv-2021-qn3m7-v3

Organic Chemistry

Working Paper

Binding methylarginines and methyllysines as free amino acids: a comparative study of multiple supramolecular host classes

Zoey Warmerdam, Bianca Kamba, My-Hue Le, Thomas Schrader, Lyle Isaacs, Peter Bayer, Fraser Hof

Version undefined posted 22 September 2021

Posted

Sep 22, 2021

10.26434/chemrxiv-2021-2b4bj

Energy

Working Paper

Computational Design of Thermoelectric Alloys Through Optimization of Transport and Dopability

Jiaxing Qu, Adam Balvanz, Sviatoslav Baranets, Svilen Bobev, Prashun Gorai

Version undefined posted 22 September 2021

Posted

Sep 22, 2021

10.26434/chemrxiv-2021-hhc4x

Catalysis

Working Paper

A Theory-guided X-ray Absorption Spectroscopy Approach for Identifying Active Sites in Atomically Dispersed Transition Metal Catalysts

Yizhen Chen, Rachita Rana, Tyler Sours, FERNANDO D. VILA, Shaohong Cao, Thomas Blum, Jiyun Hong, Adam Hoffman, Chia-Yu Fang, Zhennan Huang, Chunyan Shang, Chuanhao Wang, Jie Zeng, Miaofang Chi, Coleman Kronawitter, Simon Bare, Bruce Gates, Ambarish Kulkarni

Version undefined posted 22 September 2021

Posted

Sep 22, 2021

10.26434/chemrxiv-2021-509z6

Nanoscience

Working Paper

Fast Sonochemical Exfoliation of Hematene type Sheets and Flakes from Hematite Nanoarchitectures Shows Enhanced Photocurrent Density

Purvika Agarwal, Debajeet K. BORA

Version undefined posted 22 September 2021

Posted

Sep 22, 2021

10.26434/chemrxiv-2021-qv4js-v2

Theoretical and Computational Chemistry

Working Paper

Novel dynamic residue network analysis approaches to study homodimeric allosteric modulation in SARS-CoV-2 Mpro and in its evolutionary mutations

Olivier Sheik Amamuddy, Rita Afriyie Baoteng, Victor Barozi, Dorothy Wavinya Nyamai, Ozlem Tastan Bishop

Version undefined posted 22 September 2021

Posted

Sep 22, 2021

10.26434/chemrxiv-2021-7thm1

Theoretical and Computational Chemistry

Working Paper

EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates

Esther Heid, Samuel Goldman, Karthik Sankaranarayanan, Connor W. Coley, Christoph Flamm, William H. Green

Version undefined posted 23 September 2021

Posted

Sep 23, 2021

10.26434/chemrxiv-2021-jxxbh-v2

Biological and Medicinal Chemistry

Working Paper

Chemoinformatic Characterization of Synthetic Screening Libraries Focused on Epigenetic Targets

E. Alexis Flores-Padilla, K. Eurídice Juárez-Mercado, José J. Naveja, Taewon D. Kim, Ramón Alain Miranda-Quintana, José L. Medina-Franco

Version undefined posted 23 September 2021

Posted

Sep 23, 2021

10.26434/chemrxiv-2021-0pq98

Analytical Chemistry

Working Paper

Measuring solute concentration with terahertz time-domain spectroscopy in single and multiphase systems

Johanna Kölbel, Qi Li, Terry Threlfall, J. Axel Zeitler

Version undefined posted 23 September 2021

Posted

Sep 23, 2021

10.26434/chemrxiv-2021-zhblh

Theoretical and Computational Chemistry

Working Paper

Improvement of the Gaussian Electrostatic Model by Separate Fitting of Coulomb and Exchange-Repulsion Densities and Implementation of a new Dispersion term

Sehr Naseem-Khan, Jean-Philip Piquemal, G. Andrés Cisneros

Version undefined posted 23 September 2021

Posted

Sep 23, 2021

10.26434/chemrxiv-2021-4d07d

Physical Chemistry

Working Paper

Entropic Path Sampling: Computational Protocol to Evaluate Entropic Profile along a Reaction Path

Zhi-Xin Qin, Matthew Tremblay, Xin Hong, Zhongyue Yang

Version undefined posted 23 September 2021

Posted

Sep 23, 2021

10.26434/chemrxiv-2021-ln804

Theoretical and Computational Chemistry

Working Paper

Explore protein conformational space with variational autoencoder

Hao Tian, Xi Jiang, Francesco Trozzi, Sian Xiao, Eric Larson, Peng Tao

Version undefined posted 23 September 2021

Posted

Sep 23, 2021

10.26434/chemrxiv-2021-mb1f5

Catalysis

Working Paper

Lowering the C-H Bond Activation Barrier of Methane Using SAC@Cu(111): A Periodic DFT Investigations

Meema Bhati, Jignesh Dhumal, Kavita Joshi

Version undefined posted 23 September 2021

Posted

Sep 23, 2021

10.26434/chemrxiv-2021-zfrcn

Catalysis

Working Paper

The Gas diffusion electrode setup as a testing platform for evaluating fuel cell catalysts: a comparative RDE-GDE study

Sven Nösberger, Jia Du, Jonathan Quinson, Etienne Berner, Alessandro Zana, Gustav K.H. Wiberg, Matthias Arenz

Version undefined posted 23 September 2021

Posted

Sep 23, 2021

10.26434/chemrxiv-2021-mqltk

Catalysis

Working Paper

Reducing the irreducible: Dispersed metal atoms facilitate reduction of irreducible oxides.

Ville Korpelin, Marko M. Melander, Karoliina Honkala

Version undefined posted 23 September 2021

Posted

Sep 23, 2021

10.26434/chemrxiv-2021-601d3

Chemical Education

Working Paper

A new approach to optimize pH buffers

Marc Blétry

Version undefined posted 24 September 2021

Posted

Sep 24, 2021

10.26434/chemrxiv-2021-btctt

Theoretical and Computational Chemistry

Working Paper

Spin crossover of thiophosgene via multidimensional heavy-atom quantum tunneling

Eric R. Heller, Jeremy O. Richardson

Version undefined posted 24 September 2021

Posted

Sep 24, 2021

10.26434/chemrxiv-2021-xg29m

Materials Science

Working Paper

Gelation and Yielding Behavior of Polymer-Nanoparticle Hydrogels

Abigail Grosskopf, Olivia Saouaf, Hector Lopez Hernandez, Eric Appel

Version undefined posted 24 September 2021

Posted

Sep 24, 2021

10.26434/chemrxiv-2021-4m2hs-v2

Chemical Education

Working Paper

Shaping student confidence and their perception of learning in undergraduate chemistry and biochemistry courses

Timothy Gould

Version undefined posted 24 September 2021

Posted

Sep 24, 2021

10.26434/chemrxiv-2021-80skt-v2

Chemical Engineering and Industrial Chemistry

Working Paper

On-Board Reagent Storage and Release by Solvent-Selective, Rotationally Opened Membranes – A Digital Twin Approach

Jens Ducrée

Version undefined posted 24 September 2021

Posted

Sep 24, 2021

10.26434/chemrxiv-2021-pvb0t

Theoretical and Computational Chemistry

Working Paper

Transient Absorption of DNA bases in the gas phase and in chloroform solution: a comparative quantum mechanical study

Daniil A. Fedotov, Alexander C. Paul, Henrik Koch, Fabrizio Santoro, Sonia Coriani, Roberto Improta

Version undefined posted 24 September 2021

Posted

Sep 24, 2021

10.26434/chemrxiv-2021-3hwfv

Organic Chemistry

Working Paper

Metal-Free Photoredox Phosphonation of C–N and C–X Bonds in Aqueous Solvent Mixtures

Lei Pan, Alexandra Kelley, Maria Victoria Cooke, Macy Deckert, Sébastien Laulhé

Version undefined posted 24 September 2021

Posted

Sep 24, 2021

10.26434/chemrxiv-2021-xpwps

Catalysis

Working Paper

Data-driven design of bi-selective OSDAs for intergrowth zeolites

Daniel Schwalbe-Koda, Avelino Corma, Yuriy Román-Leshkov, Manuel Moliner, Rafael Gómez-Bombarelli

Version undefined posted 24 September 2021

Posted

Sep 24, 2021

10.26434/chemrxiv-2021-cf4rr

Catalysis

Working Paper

Preparation of LDO@TiO2 core-shell nanosheets for enhanced photocatalytic degradation of organic pollutions

Can Wang, Ruikang Zhang, Yucong Miao, Qihui Xue, Borong Yu, Yuanzhe Gao, Zhan-gang Han, Mingfei Shao

Version undefined posted 24 September 2021

Posted

Sep 24, 2021

10.26434/chemrxiv-2021-fgcts

Biological and Medicinal Chemistry

Working Paper

AtomNet PoseRanker: Enriching Ligand Pose Quality for Dynamic Proteins in Virtual High Throughput Screens

Kate Stafford, Brandon M. Anderson, Jon Sorenson, Henry van den Bedem

Version undefined posted 24 September 2021

Posted

Sep 24, 2021

10.26434/chemrxiv-2021-t6xkj

Inorganic Chemistry

Working Paper

Multifunctional Polyoxometalate-Platforms for Supramolecular Light-driven Hydrogen Evolution

Salam Maloul, Matthias van den Borg, Carolin Müller, Linda Zedler, Alexander Mengele, Daniel Gaissmaier, Timo Jacob, Sven Rau, Benjamin Dietzek-Ivansic, Carsten Streb

Version undefined posted 24 September 2021

Posted

Sep 24, 2021

10.26434/chemrxiv-2021-d0fg9

Analytical Chemistry

Working Paper

Determination of the Geographical Origin of Hazelnuts (Corylus avellana L.) by Near-Infrared Spectroscopy (NIR) and a Low-Level Fusion with Nuclear Magnetic Resonance (NMR)

Navid Shakiba, Annika Gerdes, Nathalie Holz, Sören Wenck, René Bachmann, Tobias Schneider, Stephan Seifert, Markus Fischer, Thomas Hackl

Version undefined posted 24 September 2021

Posted

Sep 24, 2021

10.26434/chemrxiv-2021-1cr4g

Biological and Medicinal Chemistry

Working Paper

Asymmetric Synthesis of Nodulones C & D by Chemoenzymatic Approach gives Insight into their Biosynthesis

Tanaya Manna, Anshul Rajput, Nirmal Saha, Amit Mondal, Syed Masood Husain

Version undefined posted 24 September 2021

Posted

Sep 24, 2021

10.26434/chemrxiv-2021-3hr0t

Polymer Science

Working Paper

Signal responsive transient coacervation in complex coacervate core micelles

Reece W. Lewis, Benjamin Klemm, Mariano Macchione, Rienk Eelkema

Version undefined posted 27 September 2021

Posted

Sep 27, 2021

10.26434/chemrxiv-2021-l3jm1-v2

Theoretical and Computational Chemistry

Working Paper

Small Peptides for Inhibiting Serum Amyloid A Aggregation

Asis Jana, Augustus Greenwood, Ulrich H.E. Hansmann

Version undefined posted 27 September 2021

Posted

Sep 27, 2021

10.26434/chemrxiv-2021-m9c8j

Energy

Working Paper

Carbon-Negative Cement Manufacturing from Seawater-Derived Magnesium Feedstocks

Palash Badjatya, Abdullah Akca, Daniela Fraga Alvarez, Baoqi Chang, Siwei Ma, Xueqi Pang, Emily Wang, Quinten van Hinsberg, Daniel Esposito, Shiho Kawashima

Version undefined posted 27 September 2021

Posted

Sep 27, 2021

10.26434/chemrxiv-2021-5dznt-v2

Theoretical and Computational Chemistry

Working Paper

On the Use of Real-World Datasets for Reaction Yield Prediction

Mandana Saebi, Bozhao Nan, John Herr, Jessica Wahlers, Zhichun Guo, Andrzej Zurański, Thierry Kogej, Per-Ola Norrby, Abigail Doyle, Olaf Wiest, Nitesh Chawla

Version undefined posted 27 September 2021

Posted

Sep 27, 2021

10.26434/chemrxiv-2021-2x06r-v3

Biological and Medicinal Chemistry

Working Paper

The Total Synthesis of Proposed Immunoactive Glycolipids from S. Pneumoniae and a Re-evaluation of Their Immunological Activity

Seyed Iraj Sadraei, Greg Yousif, S. Maryamdokht Taimoory, Maryam Kosar, Samaneh Mehri, Raghd Al Olabi, Emmanuel Igbokwe, Jason Toma, Mir Munir A. Rahim, John F. Trant

Version undefined posted 27 September 2021

Posted

Sep 27, 2021

10.26434/chemrxiv-2021-nk95v-v2

Theoretical and Computational Chemistry

Working Paper

Using wide biological pores to cap and contain the COVID-19 spike protein

G Sampath

Version undefined posted 27 September 2021

Posted

Sep 27, 2021

10.26434/chemrxiv-2021-49kpl-v3

Materials Science

Working Paper

Capturing the Transient Microstructure of a Physically Assembled Gel Subjected to Temperature and Large Deformation

Rosa Maria Badani Prado, Satish Mishra, Humayun Ahmad, Wesley R. Burghardt, Santanu Kundu

Version undefined posted 27 September 2021

Posted

Sep 27, 2021

10.26434/chemrxiv-2021-nqh4w-v2

Theoretical and Computational Chemistry

Working Paper

Speeding up quantum dissipative dynamics of open systems with kernel methods

Arif Ullah, Pavlo O. Dral

Version undefined posted 27 September 2021

Posted

Sep 27, 2021

10.26434/chemrxiv-2021-fgnrk-v2

Materials Chemistry

Working Paper

Emissive Organogel Mediated Construction of Flexible Covalent Organic Polymer for the Separation of Aniline for Water Purification

Apurba K. Das, Sayan Maiti, Tapas Ghosh, Arati Samal

Version undefined posted 27 September 2021

Posted

Sep 27, 2021

10.26434/chemrxiv-2021-dhwz4-v2

Polymer Science

Working Paper

One-pot synthesis of oxidation-sensitive supramolecular gels and vesicles

Aroa Duro-Castano, Laura Rodriguez-Arco, Lorena Ruiz-Perez, Cesare De Pace, Gabriele Marchello, Carlos Noble-Jesus, Giuseppe Battaglia

Version undefined posted 27 September 2021

Posted

Sep 27, 2021

10.26434/chemrxiv-2021-n2x2q

Catalysis

Working Paper

Visible Light-Induced Sulphide Anion-Catalysed Decarboxylative Alkylations in Batch and Continuous Flow

Guangzu Wang, Mengting Liu, Deguang Liu, Zhiwei Qin

Version undefined posted 27 September 2021

Posted

Sep 27, 2021

10.26434/chemrxiv-2021-1xvrg

Chemical Engineering and Industrial Chemistry

Working Paper

Formation Mechanism and Porosity Development in Porous Boron Nitride

Anouk L'Hermitte, Daniel M. Dawson, Pilar Ferrer, Kanak Roy, Georg Held, Tian Tian, Sharon E. Ashbrook, Camille Petit

Version undefined posted 27 September 2021

Posted

Sep 27, 2021

10.26434/chemrxiv-2021-5w56l

Catalysis

Working Paper

Spatial reactant distribution in CO2 electrolysis: Balancing CO2 utilization and Faradaic Efficiency

Siddhartha Subramanian, Joost Middelkoop, Thomas Burdyny

Version undefined posted 27 September 2021

Posted

Sep 27, 2021

10.26434/chemrxiv-2021-bthks

Theoretical and Computational Chemistry

Working Paper

Modified Born-Lande Equation to calculate Lattice Energy in a theoretical approach

Aakash Gupta, Debasis Jana

Version undefined posted 27 September 2021

Posted

Sep 27, 2021

10.26434/chemrxiv-2021-z2n68

Analytical Chemistry

Working Paper

A Template for the Validation of DART-MS for Qualitative Seized Drugs Analysis

Edward Sisco, Amber Burns, Elizabeth Schneider, Laurel Bobka, Ikeanna Ikpeama

Version undefined posted 27 September 2021

Posted

Sep 27, 2021

10.26434/chemrxiv-2021-pc716

Analytical Chemistry

Working Paper

Universal Nanopore Platform Integrating Multiple Resistive Pulse Sensors into a Single Microfluidic Device

marcus pollard, Rhushabh Maugi, Angelika Holzinger, Micheal Scanlon, Mark Platt

Version undefined posted 27 September 2021

Posted

Sep 27, 2021

10.26434/chemrxiv-2021-jtrqb

Physical Chemistry

Working Paper

Profiling single-molecule reaction kinetics under nanopore confinement

Wei Liu, Zhonglin Yang, Chaonan Yang, Yi-Lun Ying, Yi-Tao Long

Version undefined posted 27 September 2021

Posted

Sep 27, 2021

10.26434/chemrxiv-2021-dfnxk

Biological and Medicinal Chemistry

Working Paper

A non-radioactive mass spectrometry based differential radial capillary action of ligand assay (DRaCALA) to assess ligand binding to proteins

Annika Cimdins-Ahne, Alexey Chernobrovkin, Roman Zubarev, Ute Römling

Version undefined posted 27 September 2021

Posted

Sep 27, 2021

10.26434/chemrxiv-2021-nj2ws

Theoretical and Computational Chemistry

Working Paper

Compacting the density matrix in quantum dynamics: Singular value decomposition of the surprisal and the dominant constraints for anharmonic systems

Ksenia Komarova, Francoise Remacle, Raphael D. Levine

Version undefined posted 27 September 2021

Posted

Sep 27, 2021

10.26434/chemrxiv-2021-zn6w8

Organic Chemistry

Working Paper

Molecular Rotor based on an Oxidized Resorcinarene

Daniel T. Payne, Jan Labuta, Zdenĕk Futera, Václav Březina, Lenka Hanyková, Mandeep K. Chahal, Jonathan P. Hill

Version undefined posted 27 September 2021

Posted

Sep 27, 2021

10.26434/chemrxiv-2021-ft2zr

Catalysis

Working Paper

Nickel-Catalyzed Intermolecular Alkyne Hydrohydrazonation

Jian Wang, Junfeng Liu, Rajith Manan, Angel Ugrinov, Taehyun Kim, Yanxiong Pan, Zhongyu Yang, Pinjing Zhao

Version undefined posted 27 September 2021

Posted

Sep 27, 2021

10.26434/chemrxiv-2021-p8b6f

Inorganic Chemistry

Working Paper

A Free Aluminylene with Diverse σ-Donating and Doubly σ/π-Accepting Ligand Features for Transition Metals

Xin Zhang, Liu Leo Liu

Version undefined posted 27 September 2021

Posted

Sep 27, 2021

10.26434/chemrxiv-2021-pk4xk-v2

Theoretical and Computational Chemistry

Working Paper

Alchemical Absolute Protein-Ligand Binding Free Energies for Drug Design

Yuriy Khalak, Gary Tresadern, Matteo Aldeghi, Hannah Magdalena Baumann, David L. Mobley, Bert L. de Groot, Vytautas Gapsys

Version undefined posted 27 September 2021

Posted

Sep 27, 2021

10.26434/chemrxiv-2021-rxxbb-v2

Chemical Education

Working Paper

High precision evaluation of the combustion enthalpy by ab-intio computations

Amin Alibakhshi

Version undefined posted 28 September 2021

Posted

Sep 28, 2021

10.26434/chemrxiv-2021-fvcph

Analytical Chemistry

Working Paper

The Flexible Microtube Plasma as Post-Ionization Source for Cholesterol in nano-Electrospray Mass Spectrometry

Daniel Foest, Alexander Knodel, Robert Ahrends, Cristina Coman, Joachim Franzke, Sebastian Brandt

Version undefined posted 28 September 2021

Posted

Sep 28, 2021

10.26434/chemrxiv-2021-dzzmj

Physical Chemistry

Working Paper

Implicitly perturbed Hamiltonian: a class of versatile and general-purpose molecular representations for machine leaning

Amin Alibakhshi, Bernd Hartke

Version undefined posted 28 September 2021

Posted

Sep 28, 2021

10.26434/chemrxiv-2021-6kqbw

Materials Chemistry

Working Paper

Directing both the Morphology and Packing of Chiral Metal-Organic Frameworks by Cation Exchange Mediated by Nanochannels

Hadar Nasi, Maria Chiara di Gregorio, Qiang Wen, Linda J. W. Shimon, Ifat Kaplan-Ashiri, Tatyana Bendikov, Michal Lahav, Milko E. van der Boom

Version undefined posted 28 September 2021

Posted

Sep 28, 2021

10.26434/chemrxiv-2021-brq1h

Inorganic Chemistry

Working Paper

Electrocatalytic H2 Evolution Promoted by a Bioinspired (N2S2)Ni(II) Complex at Low Acid Concentration

Soumalya Sinha, Giang N. Tran, Hanah Na, Liviu M. Mirica

Version undefined posted 28 September 2021

Posted

Sep 28, 2021

10.26434/chemrxiv-2021-2wvwp-v2

Physical Chemistry

Working Paper

Accurate Simulations of Lipid Monolayers Require a Water Model With Correct Surface Tension

Carmelo Tempra, O.H. Samuli Ollila, Matti Javanainen

Version undefined posted 28 September 2021

Posted

Sep 28, 2021

10.26434/chemrxiv-2021-ws71h

Energy

Working Paper

Correlations between Precipitation Reactions and Electrochemical Performance of Lithium–Sulfur Batteries

Yu-Chuan Chien, Matthew J. Lacey, Nina-Juliane Steinke, Daniel Brandell, Adrian R. Rennie

Version undefined posted 28 September 2021

Posted

Sep 28, 2021

10.26434/chemrxiv-2021-m2wqr

Organic Chemistry

Working Paper

Indacenodipyrene Containing Small Molecules and Ladder Polymers

Ain Uddin, Kyle Plunkett

Version undefined posted 28 September 2021

Posted

Sep 28, 2021

10.26434/chemrxiv-2021-pw9fj

Organic Chemistry

Working Paper

High-pressure reaction profiles and activation volumes of 1,3-cyclohexadiene dimerizations computed by the extreme pressure-polarizable continuum model (XP-PCM)

Bo Chen, K. N. Houk, Roberto Cammi

Version undefined posted 28 September 2021

Posted

Sep 28, 2021

10.26434/chemrxiv-2021-dnhxj

Nanoscience

Working Paper

Navigate flying molecular elephants safely to the ground: mass-selective soft landing up to the Mega-Dalton range by Electrospray Controlled Ion-Beam Deposition

Andreas Walz, Karolina Stoiber, Annette Huettig, Hartmut Schlichting, Johannes V Barth

Version undefined posted 28 September 2021

Posted

Sep 28, 2021

10.26434/chemrxiv-2021-gw53x-v2

Organic Chemistry

Working Paper

The Aryne Phosphate Reaction

Thomas Haas, Stefan Wiesler, Tobias Dürr-Mayer, Alexander Ripp, Paraskevi Fouka, Danye Qiu, Henning Jessen

Version undefined posted 28 September 2021

Posted

Sep 28, 2021

10.26434/chemrxiv-2021-3mfj8

Biological and Medicinal Chemistry

Working Paper

Selective Covalent Targeting of SARS-CoV-2 Main Protease by Enantiopure Chlorofluoroacetamide

Daiki Yamane, Satsuki Onitsuka, Suyong Re, Hikaru Isogai, Rui Hamada, Tadanari Hiramoto, Eiji Kawanishi, Kenji Mizuguchi, Naoya Shindo, Akio Ojida

Version undefined posted 28 September 2021

Posted

Sep 28, 2021

10.26434/chemrxiv-2021-xn1wc

Theoretical and Computational Chemistry

Working Paper

Diversifying databases of metal organic frameworks for high-throughput computational screening

Sauradeep Majumdar, Seyed Mohamad Moosavi, Kevin Maik Jablonka, Daniele Ongari, Berend Smit

Version undefined posted 28 September 2021

Posted

Sep 28, 2021

10.26434/chemrxiv-2021-p8twj

Energy

Working Paper

Computational Design of Double-Layer Cathode Coatings in All-Solid-State Batteries

Chuhong Wang, Koutarou Aoyagi, Tim Mueller

Version undefined posted 29 September 2021

Posted

Sep 29, 2021

10.26434/chemrxiv-2021-4d0jf-v2

Inorganic Chemistry

Working Paper

Deciphering the role of anions and secondary coordination sphere in tuning anisotropy in Dy(III) air-stable D5h SIMs

Sandeep Gupta, Sourav Dey, Thayalan Rajeshkumar, Gopalan Rajaraman, Ramaswamy Murugavel

Version undefined posted 29 September 2021

Posted

Sep 29, 2021

10.26434/chemrxiv-2021-h3qk7

Inorganic Chemistry

Working Paper

Precise control of the degree and regioselectivity of functionalization in nitro- and amino-functionalized di(trispyrazolylborato)iron(II) spin crossover complexes

Chenyang Ma, Claire Besson

Version undefined posted 29 September 2021

Posted

Sep 29, 2021

10.26434/chemrxiv-2021-h9ms2-v2

Biological and Medicinal Chemistry

Working Paper

Semi-automated high-throughput substrate screening assay for nucleoside kinases

Katja Hellendahl, Maryke Fehlau, Sebastian Hans, Peter Neubauer, Anke Kurreck

Version undefined posted 29 September 2021

Posted

Sep 29, 2021

10.26434/chemrxiv-2021-k0w7q

Nanoscience

Working Paper

A microfluidic approach for synthesis and kinetic profiling of branched gold nanostructure

Qi Cai, Valentina Castagnola, Luca Boselli, Alirio Moura, Hender Lopez, Wei Zhang, João M. de Araujo, Kenneth A. Dawson

Version undefined posted 29 September 2021

Posted

Sep 29, 2021

10.26434/chemrxiv-2021-hbwrb

Materials Science

Working Paper

Hard Carbon Derived from Avocado Peels as a High-Capacity, High-Performance Anode Material for Sodium-Ion Batteries

Francielli Genier, Shreyas Pathreeker, Robson Schuarca, Mohammad Islam, Ian Hosein

Version undefined posted 29 September 2021

Posted

Sep 29, 2021

10.26434/chemrxiv-2021-1df6h

Catalysis

Working Paper

Elucidating the formation and structural evolution of platinum single-site catalysts for hydrogen evolution reaction

Peng Tang, Hyeon Jeong Lee, Kevin Hurlbutt, Po-Yuan Huang, Sudarshan Narayanan, Chenbo Wang, Diego Gianolio, Rosa Arrigo, Jun Chen, Jamie Warner, Mauro Pasta

Version undefined posted 29 September 2021

Posted

Sep 29, 2021

10.26434/chemrxiv-2021-pmcfv

Organic Chemistry

Working Paper

A Neural Network Model Informs Total Synthesis of Clovane Sesquiterpenoids

Timothy Newhouse, Pengpeng Zhang, Jungmin Eun, Masha Elkin, Yizhou Zhao, Rachel Cantrell

Version undefined posted 29 September 2021

Posted

Sep 29, 2021

10.26434/chemrxiv-2021-41d5z

Materials Science

Working Paper

Quantifying Order during Field-driven Alignment of Colloidal Semiconductor Nanorods

Rivi Ratnaweera, Freddy Rodríguez Ortiz, Nicholas Gripp, Matthew Sheldon

Version undefined posted 29 September 2021

Posted

Sep 29, 2021

10.26434/chemrxiv-2021-dl1kj

Nanoscience

Working Paper

Regulating the dynamic folding of a DNA hairpin at the expense of a small, molecular fuel

Michele Stasi, Alba Monferrer i Sureda, Leon Babl, Sreekar Wunnava, Christina Dirscherl, Dieter Braun, Petra Schwille, Hendrik Dietz, Job Boekhoven

Version undefined posted 29 September 2021

Posted

Sep 29, 2021

10.26434/chemrxiv-2021-w299m

Organic Chemistry

Working Paper

1,3-Asymmetric Induction in Diastereoselective Allylations of Chiral N-Tosyl Imines

Jared Shaw, Anna Lo, David Gutierrez, Garrett Toth-Williams, James Fettinger

Version undefined posted 29 September 2021

Posted

Sep 29, 2021

10.26434/chemrxiv-2021-df4ns

Theoretical and Computational Chemistry

Working Paper

On the influence of template size, canonicalization and exclusivity for retrosynthesis and reaction prediction applications

Esther Heid, Jiannan Liu, Andrea Aude, William H. Green

Version undefined posted 29 September 2021

Posted

Sep 29, 2021

10.26434/chemrxiv-2021-9s7gj

Organic Chemistry

Working Paper

Diastereoselective Addition of Prochiral Nucleophilic Alkenes to a-Chiral N-Sulfonyl Imines

Jared Shaw, David Gutierrez, James Fettinger, Kaori Ando, Kendall Houk

Version undefined posted 29 September 2021

Posted

Sep 29, 2021

10.26434/chemrxiv-2021-0np10

Biological and Medicinal Chemistry

Working Paper

A preclinical biosensor for detecting phenylalanine photometrically in plasma and whole blood samples

Paul Eduardo David Soto Rodriguez, Morgane Valles, Agostino Romeo, Rafael Artuch, Samuel Sánchez

Version undefined posted 29 September 2021

Posted

Sep 29, 2021

10.26434/chemrxiv-2021-4942b

Organic Chemistry

Working Paper

Simple Nonionic Omnisoluble Tetraphenylporphyrin for Relative Referencing of Singlet Oxygen Quantum Yield

Daniel T. Payne, Jan Hynek, Jan Labuta, Jonathan P. Hill

Version undefined posted 29 September 2021

Posted

Sep 29, 2021

10.26434/chemrxiv-2021-8p816

Materials Chemistry

Working Paper

Diffuson-mediated thermal and ionic transport in superionic conductors

Tim Bernges, Riley Hanus, Bjoern Wankmiller, Kazuki Imasato, Siqi Lin, Michael Ghidiu, Marius Gerlitz, Martin Peterlechner, Samuel Graham, Geoffroy Hautier, Yanzhong Pei, Michael Ryan Hansen, Gerhard Wilde, G. Jeffrey Snyder, Janine George, Matthias Agne, Wolfgang Zeier

Version undefined posted 29 September 2021

Posted

Sep 29, 2021

10.26434/chemrxiv-2021-3zxh4

Theoretical and Computational Chemistry

Working Paper

Simulation of Defects, Flexibility and Rupture in Biopolymer Networks

Matthew H. J. Bailey, Mark Wilson

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Posted

Sep 29, 2021

10.26434/chemrxiv-2021-6z3b3

Inorganic Chemistry

Working Paper

First-Principles Plane-Wave-Based Exploration of Cathode and Anode Materials for Li and Na-ion Batteries involving Complex Nitrogen-based Anions

Christina Ertural, Ralf P. Stoffel, Peter Christian Müller, Christian Alexander Vogt, Richard Dronskowski

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Posted

Sep 29, 2021

10.26434/chemrxiv-2021-6cxlq

Materials Chemistry

Working Paper

Poly(thioether phenyl acrylate) Based Micelles Show Exclusively ROS-triggered Breakdown

Irene Piergentili, Pepijn R. Bouwmans, Luuk Reinalda, Reece W. Lewis, Benjamin Klemm, Huanhuan Liu, Robin M. de Kruijff, Antonia G. Denkova, Rienk Eelkema

Version undefined posted 30 September 2021

Posted

Sep 30, 2021

10.26434/chemrxiv-2021-5wn7m

Organic Chemistry

Working Paper

Catalytic Deracemization of α-Branched Aldehydes via Visible Light Promoted E/Z Isomerization of Enamine Intermediate

Mouxin Huang, Long Zhang, Tianrun Pan, Sanzhong Luo

Version undefined posted 30 September 2021

Posted

Sep 30, 2021

10.26434/chemrxiv-2021-wrrws

Catalysis

Working Paper

Facile synthesis of novel heterogenous Rh/COF catalyst and its application in tandem selective transfer hydrogenation and mono-methylation of Nitro compounds with Methanol

Jianguo liu, Mingyue Zhang, Nan Wang, Xiuzhi Wei, Bo Yang, Longlong Ma

Version undefined posted 30 September 2021

Posted

Sep 30, 2021

10.26434/chemrxiv-2021-6qtnd

Nanoscience

Working Paper

A Practical Guide to Analyzing and Reporting the Movement of Nanoscale Swimmers

Wei Wang, Thomas Mallouk

Version undefined posted 30 September 2021

Posted

Sep 30, 2021

10.26434/chemrxiv-2021-pq8v5-v2

Catalysis

Working Paper

Atomistic and electronic structure of metal clusters supported on transition metal carbides: implications for catalysis

Hector Prats, Michail Stamatakis

Version undefined posted 30 September 2021

Posted

Sep 30, 2021

10.26434/chemrxiv-2021-v2xzd

Catalysis

Working Paper

First Principles Approach to Extracting Chemical Information from X-Ray Absorption Near-Edge Spectra of Ga-Containing Materials

Kyle Groden, FERNANDO D. VILA, Li Li, Simon Bare, Susannah Scott, Jean-Sabin McEwen

Version undefined posted 30 September 2021

Posted

Sep 30, 2021

10.26434/chemrxiv-2021-qtfg0

Theoretical and Computational Chemistry

Working Paper

Evidence for an N-halohistidyl Intermediate in the Catalytic Cycle of Vanadium Chloroperoxidase (VCPO) and an Artificial Enzyme derived from VCPO: A Computational Investigation

Gregory Anderson, Raghu Nath Behera, Ravi Gomatam

Version undefined posted 30 September 2021

Posted

Sep 30, 2021

10.26434/chemrxiv-2021-nlht1

Biological and Medicinal Chemistry

Working Paper

Profiling of D-alanine production by the microbial isolates of rat gut microbiota

Cindy J. Lee, Tian A. Qiu, Zhilai Hong, Zhenkun Zhang, Yuhao Min, Linzixuan Zhang, Lei Dai, Huimin Zhao, Tong Si, Jonathan V. Sweedler

Version undefined posted 30 September 2021

Posted

Sep 30, 2021

10.26434/chemrxiv-2021-r55x3

Theoretical and Computational Chemistry

Working Paper

Mechanistic insights of key host proteins and potential repurposed inhibitors regulating SARS-CoV-2 pathway

Debabrata Pramanik, Aiswarya Pawar, Sudip Roy, Jayant K Singh

Version undefined posted 30 September 2021

Posted

Sep 30, 2021

10.26434/chemrxiv-2021-65skk

Materials Chemistry

Working Paper

Azetidinium lead halide Ruddlesden-Popper phases

Jiyu Tian, Eli Zysman-Colman, Finlay Morrison

Version undefined posted 30 September 2021

Posted

Sep 30, 2021

10.26434/chemrxiv-2021-tjg5b

Energy

Working Paper

Deep Learning for the Automation of Particle Analysis in Catalyst Layers for Polymer Electrolyte Fuel Cells

André Colliard-Granero, Mariah Batool, Jasna Jankovic, Jenia Jitsev, Michael H. Eikerling, Kourosh Malek, Mohammad Javad Eslamibidgoli

Version undefined posted 30 September 2021

Posted

Sep 30, 2021

10.26434/chemrxiv-2021-hr5zb

Catalysis

Working Paper

The catalytic mechanism of the Suzuki-Miyaura reaction

Juliet macharia, Chetan Joshi, Joseph Izzo, Victor Wambua, Sungjin Kim, Jennifer Hirschi, Mathew Vetticatt

Version undefined posted 30 September 2021

Posted

Sep 30, 2021

10.26434/chemrxiv-2021-64461

Organic Chemistry

Working Paper

Template-Directed Synthesis of Bivalent, Broad-Spectrum Hosts for Neuromuscular Blocking Agents

Allison J. Selinger, Natalie A. Cavallin, Fraser Hof

Version undefined posted 30 September 2021

Posted

Sep 30, 2021

10.26434/chemrxiv-2021-zq9z2

Organic Chemistry

Working Paper

An Efficient Synthesis of Tetrodotoxin

David Konrad, Peter Ruehmann, Hiroyasu Ando, Belinda Hetzler, Bryan Matsuura, Dirk Trauner

Version undefined posted 30 September 2021

Posted

Sep 30, 2021

10.26434/chemrxiv-2021-xkftp

Catalysis

Working Paper

Understanding the Role of Geometric and Electronic Structure in Bioinspired Catalyst Design: the Case of Formate Dehydrogenase

Mingjie Liu, Azadeh Nazemi, Michael Taylor, Aditya Nandy, Chenru Duan, Adam Steeves, Heather Kulik

Version undefined posted 30 September 2021

Posted

Sep 30, 2021

10.26434/chemrxiv-2021-397ph

Inorganic Chemistry

Working Paper

Combining Metal-Metal Cooperativity, Metal-Ligand Cooperativity and Chemical Non-Innocence in Diiron Carbonyl Complexes

Cody Bernard Beek, Nicolaas P. van Leest, Martin Lutz, Robertus J. M. Klein Gebbink, Bas de Bruin, Daniël Laurens Johannes Broere

Version undefined posted 30 September 2021

Posted

Sep 30, 2021

10.26434/chemrxiv-2021-rtpvw

Biological and Medicinal Chemistry

Working Paper

MegaSyn: Integrating Generative Molecule Design, Automated Analog Designer and Synthetic Viability Prediction

Fabio Urbina, Christopher Lowden, Christopher Culberson, Sean Ekins

Version undefined posted 30 September 2021

Posted

Sep 30, 2021

10.26434/chemrxiv-2021-nlwvs

Archive September 2021

Facet-Dependent Stability of Near-Surface Oxygen Vacancies and Excess Charge Localization at CeO2 Surfaces

Oxidative desulfurization pathway for complete catabolism of sulfoquinovose by bacteria

Reactions of Aluminium(I) with Transition Metal Carbonyls: Scope, Mechanism and Selectivity of CO Homologation

Mechanistic Insights into Formic Acid Dehydrogenation and Carbon dioxide Amidation Using Electrophilic Ru(II)-Complexes

Synthesis and Use of Versatile [1.1.1]Bicyclopentylaldehyde Building Blocks

Exploring the Effects of Methylation on the CID of Protonated Lysine: A Combined Experimental and Computational Approach

A ruthenium-oligonucleotide bioconjugated photosensitizing aptamer for cancer cell specific photodynamic therapy

Structure determination of small molecule compounds by an electron diffractometer for 3D ED/MicroED

High Stability and Properties of Adsorbed Polycyclic Aromatic Hydrocarbons (PAHs) onto Phosphorene: An atomistic DFT study

Enhancing Electrochemical Carbon Dioxide Reduction by Polymer-Encapsulated Cobalt Phthalocyanine through Incorporation of Graphite Powder

Effects of pH and vanadium concentration during the impregnation of Na-SiO2 supported catalysts for the oxidation of propane

Identifying the true origins of selectivity in chiral phosphoric acid catalyzed N-acyl-azetidine desymmetrizations

C2 product formation in the CO2 electroreduction on boron-doped graphene anchored copper clusters

An S-Shaped Double Helicene Showing both Multi-Resonance Thermally Activated Delayed Fluorescence and Circularly Polarized Luminescence

Large, tunable and reversible pH changes by spiropyran photoacids

Non-halogenated Imidazolium and Phosphonium-based Surface-Active Ionic Liquids as Electrolytes for Supercapacitors

Actinic Wavelength Action Spectroscopy of the IO− Reaction Intermediate

Predicting spike protein NTD mutations of SARS-CoV-2 causing immune escape by molecular dynamics simulations

Modular Synthesis of Azabicyclohexanes and Cyclobutenyl Amines

Bacteria Lectin Recognition Towards Fucose Binding Motifs Highlights the Impact of Presenting Mucin Core Glycopeptides

Catalytic Reduction of Dinitrogen to Ammonia and Hydrazine Using Iron–Dinitrogen Complexes Bearing Anionic Benzene-Based PCP-type Pincer Ligands

Bias corrections for speciated and source-resolved PM2.5 chemical transport model simulations using a geographically weighted regression

Twin-emitter design strategy for use in solution-processable thermally activated delayed fluorescence organic light-emitting diodes

The surface tension and interfacial composition of water/ethanol mixture

Can Electric Field be a Descriptor of Catalytic Activity? A Case Study on Chorismate Mutase

A New Formula Assignment Algorithm for the Deuterium Labeled Ultrahigh-Resolution Mass Spectrometry: Implications to the Formation Mechanism of Halogenated Disinfection Byproducts

COVID-19: Invades Erythrocytes through Plasmodium Falciparum Antigen and Complement-Like System

Fluorescent Staining of Silicone Micro-and Nano-patterns for Their Optical Imaging

Excited-State Intramolecular Hydrogen Transfer of Compact Molecules Controls Amyloid Aggregation Profiles

Enzyme-Like Hydroxylation of Aliphatic C–H Bonds From an Isolable Co-Oxo Complex

Preventing bulky cation diffusion in lead halide perovskite solar cells

A Tri-Layered Hydrogel Scaffold for Vocal Fold Tissue Engineering

Efficient simulation of arbitrary multi-component first-order binding kinetics for improved assay design and molecular assembly

Screening for Group A Streptococcal disease via Solid-State Nanopore Detection of PCR Amplicons

Electric field orientations in solution and enzyme active site revealed by a two-directional vibrational probe

PAH growth in flames and space: Formation of phenalenyl radical

Utilizing selective chlorination to synthesize new triangulenium dyes

OLED from solution-processed crystalline poly(triazine imide)

Observation of the Ponderomotive Effect in Non-Valence Bound States of Polyatomic Molecular Anions

Nonadiabatic quantum dynamics of the coherent excited state intramolecular proton transfer of 10-hydroxybenzo[h]quinoline

Following Molecular Mobility During Chemical Reactions: No Evidence for Active Propulsion

Overhaul of the reducing ability of Breslow-type derivatives and implications for carbene-catalyzed radical reactions.

A scalable galvanic approach to microswimmer synthesis

Si-doped Polycyclic Aromatic Hydrocarbons: Synthesis and Opto-electronic Properties

Utilization of structural high entropy alloy for CO oxidation to CO2

Model agnostic generation of counterfactual explanations for molecules

Pd(II)-Catalyzed Synthesis of Benzocyclobutenes by β-Methylene-Selective C(sp3)‒H Arylation with a Transient Directing Group

Identification of Atovaquone and Mebendazole as Repurposed Drugs with Antiviral Activity against SARS-CoV-2 (Version 6)

Development of Specially Reinforced Magnesium Composites Prepared by Squeeze Casting Process

Colorimetric detection on paper analytical device using machine learning

Star-shaped Triazine-derivatives: would they crossbind SARS-CoV-2 spike helices?

Carbamoyl phosphate and its substitutes for the uracil synthesis in origins of life scenarios

PhotothermalPhage: A Virus-Based Photothermal Therapeutic Agent

Overcoming the Challenges towards Selective C(6)-H Alkylation of 2-Pyridone with Maleimide through Mn(I)-Catalyst: Migration of directing group through cleavage of C-N bond for the formation of all-carbon quaternary carbon center

Photosynthetic Reaction Center Variants Made via Genetic Code Expansion Show Tyr at M210 Tunes the Initial Electron Transfer Mechanism

Exploring Electrochemical C(sp3)–H Oxidation for the Late-Stage Methylation of Complex Molecules

Novel functional copolymers of vinyl acetate: 1. Alkyl ring-substituted ethyl 2-cyano-3-phenyl-2-propenoates

Direct Observations of Anthracene Clusters at Ice Surfaces

Efficient Infrared Emission of Colloidal PbSe Nanoplatelets by Lateral Size Control

MolAR: Bringing Chemical Structures to Life with Augmented Reality and Machine Learning

Insights into the Binding and Covalent Inhibition Mechanism of PF-07321332 to SARS-CoV-2 Mpro

A transient initiator for polypeptoids post-polymerization α-functionalization via activation of thioester group

Simultaneous simulation and optimization of multiple dividing wall columns

Structure and Surface Passivation of Ultrathin Cesium Lead-Halide Nanoplatelets Revealed by Multilayer Diffraction

Proline transport inhibitors trigger differential responses in Trypanosoma cruzi growth inhibition

Structural and Data Science-Driven Analysis to Assess Substrate Specificity of Diketopiperazine Reverse Prenyltransferase NotF: Cascade Biocatalytic Synthesis of (–)-Eurotiumin A

Alteration in H-bond strength affects the stability of codon-anticodon interaction at in-frame UAG stop codon during in vitro translation

Sustainable Hybrid Route to Renewable Methacrylic Acid via Biomass-Derived Citramalate

Molecular Electrochemical Reductive Splitting of Dinitrogen with a Molybdenum Complex

Continuous Flow Bioconjugations of NIR-AZA Fluorophores via Strained Alkyne Cycloadditions with Intra-chip Fluorogenic Monitoring

Selenium Valence-to-Core X-ray Emission Spectroscopy and Kβ HERFD X-ray Absorption Spectroscopy as Complementary Probes of Chemical and Electronic Structure

Intramolecular Through-Space Charge-Transfer Emitters Featuring Thermally Activated Delayed Fluorescence for High-Efficiency Electroluminescent Devices

Accessing Three Oxidation States of Cobalt in M6L3 Nanoprisms with Cobalt-Porphyrin Walls

Chelator-based parameterization of the 12-6-4LJ molecular mechanics potential for more realistic metal ion-protein interactions

Odorant Binding Changes the Electrical Properties of Olfactory Receptors at the Nanoscale

A Data-Driven Approach to the Development and Understanding of Chiroptical Sensors for Alcohols with Remote γ-Stereocenters

Filter feature selection for unsupervised clustering of designer drugs using DFT simulated IR spectra data

A Theoretical Analysis of Coherent Cross-Peaks in Polarization Selective 2DIR for Detection of Cross-α Fibrils

Activation of Cellulose with Alkaline Earth Metals