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

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

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

Oxidative desulfurization pathway for complete catabolism of sulfoquinovose by bacteria

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

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

, Authors: Richard Kong, Maria Batuecas, Mark Crimmin
Version undefined posted 01 September 2021
Posted
Sep 01, 2021
10.26434/chemrxiv-2021-vgt9p
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

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

, Authors: Rahul Kumar
Version undefined posted 01 September 2021
Posted
Sep 01, 2021
10.26434/chemrxiv-2021-dr9br-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and Use of Versatile [1.1.1]Bicyclopentylaldehyde Building Blocks

, Authors: Dániel Lasányi, Dániel Máth, Gergely L. Tolnai
Version undefined posted 01 September 2021
Posted
Sep 01, 2021
10.26434/chemrxiv-2021-kjbtk
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

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

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

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

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

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

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

, Authors: Diego Cortés-Arriagada
Version undefined posted 01 September 2021
Posted
Sep 01, 2021
10.26434/chemrxiv-2021-lmst6
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Taylor Soucy, Yingshuo Liu, Jonah Eisenberg, Charles McCrory
Version undefined posted 01 September 2021
Posted
Sep 01, 2021
10.26434/chemrxiv-2021-bz00c
 
Category: Catalysis
,
Working Paper
, Title:

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

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

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

, Authors: Pier Alexandre Champagne
Version undefined posted 01 September 2021
Posted
Sep 01, 2021
10.26434/chemrxiv-2021-5wg9q
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Tibor Höltzl, Ewald Janssens, Balázs Barhács
Version undefined posted 01 September 2021
Posted
Sep 01, 2021
10.26434/chemrxiv-2021-l969j
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

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

Large, tunable and reversible pH changes by spiropyran photoacids

, Authors: 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
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: Preeti Jain
Version undefined posted 01 September 2021
Posted
Sep 01, 2021
10.26434/chemrxiv-2021-d8xx1-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Actinic Wavelength Action Spectroscopy of the IO− Reaction Intermediate

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

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

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

Modular Synthesis of Azabicyclohexanes and Cyclobutenyl Amines

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

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

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

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

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

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

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

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

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

The surface tension and interfacial composition of water/ethanol mixture

, Authors: Chi Phan
Version undefined posted 02 September 2021
Posted
Sep 02, 2021
10.26434/chemrxiv-2021-gntgt
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Shakir Ali Siddqui, Kshatresh Dubey
Version undefined posted 02 September 2021
Posted
Sep 02, 2021
10.26434/chemrxiv-2021-0w5zj
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

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

, Authors: Qing-Long Fu, Manabu Fujii, Akari Watanabe, Eunsang Kwon
Version undefined posted 02 September 2021
Posted
Sep 02, 2021
10.26434/chemrxiv-2021-cjw3m
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: wenzhong liu, hualan li
Version undefined posted 03 September 2021
Posted
Sep 03, 2021
10.26434/chemrxiv-2021-b4c8b
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: H. Samet Varol, Stefan Seeger
Version undefined posted 03 September 2021
Posted
Sep 03, 2021
10.26434/chemrxiv-2021-mbmq5
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

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

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

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

Preventing bulky cation diffusion in lead halide perovskite solar cells

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

A Tri-Layered Hydrogel Scaffold for Vocal Fold Tissue Engineering

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

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

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

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

, Authors: Simon King, Kyle Briggs, Robert Slinger, Vincent Tabard-Cossa
Version undefined posted 03 September 2021
Posted
Sep 03, 2021
10.26434/chemrxiv-2021-xhqf4
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

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

PAH growth in flames and space: Formation of phenalenyl radical

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

Utilizing selective chlorination to synthesize new triangulenium dyes

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

OLED from solution-processed crystalline poly(triazine imide)

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

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

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

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

, Authors: David Picconi
Version undefined posted 03 September 2021
Posted
Sep 03, 2021
10.26434/chemrxiv-2021-bfvkr
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

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

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

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

A scalable galvanic approach to microswimmer synthesis

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

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

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

Utilization of structural high entropy alloy for CO oxidation to CO2

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

Model agnostic generation of counterfactual explanations for molecules

, Authors: Geemi P Wellawatte, Aditi Seshadri, Andrew D White
Version undefined posted 06 September 2021
Posted
Sep 06, 2021
10.26434/chemrxiv-2021-4qkg8-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

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

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

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

Development of Specially Reinforced Magnesium Composites Prepared by Squeeze Casting Process

, Authors: Akshansh Mishra, Devarrishi Dixit, Raheem Al-Sabur
Version undefined posted 06 September 2021
Posted
Sep 06, 2021
10.26434/chemrxiv-2021-773t6-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Colorimetric detection on paper analytical device using machine learning

, Authors: Bidur Khanal, Pravin Pokhrel, Bishesh Khanal, Basant Giri
Version undefined posted 06 September 2021
Posted
Sep 06, 2021
10.26434/chemrxiv-2021-0zbwm
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: julio coll
Version undefined posted 06 September 2021
Posted
Sep 06, 2021
10.26434/chemrxiv-2021-xb6sx-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

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

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

PhotothermalPhage: A Virus-Based Photothermal Therapeutic Agent

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

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

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

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

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

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

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

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

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

Direct Observations of Anthracene Clusters at Ice Surfaces

, Authors: Subha Chakraborty, Annastacia Stubbs, Tara Kahan
Version undefined posted 06 September 2021
Posted
Sep 06, 2021
10.26434/chemrxiv-2021-xb970
 
Category: Nanoscience
,
Working Paper
, Title:

Efficient Infrared Emission of Colloidal PbSe Nanoplatelets by Lateral Size Control

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

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

, Authors: Sukolsak Sakshuwong, Hayley Weir, Umberto Raucci, Todd J. Martínez
Version undefined posted 06 September 2021
Posted
Sep 06, 2021
10.26434/chemrxiv-2021-jnpgl
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

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

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

, Authors: Solomiia Borova, Christine Schlutt, Joachim Nickel, Robert Luxenhofer
Version undefined posted 06 September 2021
Posted
Sep 06, 2021
10.26434/chemrxiv-2021-l9xw5
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Simultaneous simulation and optimization of multiple dividing wall columns

, Authors: Tobias Seidel, Lena-Marie Ränger, Thomas Grützner, Michael Bortz
Version undefined posted 06 September 2021
Posted
Sep 06, 2021
10.26434/chemrxiv-2021-0cp1z
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Stefano Toso, Dmitry Baranov, Cinzia Giannini, Liberato Manna
Version undefined posted 06 September 2021
Posted
Sep 06, 2021
10.26434/chemrxiv-2021-d93gm
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Proline transport inhibitors trigger differential responses in Trypanosoma cruzi growth inhibition

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

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

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

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

, Authors: Purnima Mala, Ishu Saraogi
Version undefined posted 06 September 2021
Posted
Sep 06, 2021
10.26434/chemrxiv-2021-zr8nt-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

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

, Authors: Yuxiao Wu, Manish Shetty, Kechun Zhang, Paul Dauenhauer
Version undefined posted 07 September 2021
Posted
Sep 07, 2021
10.26434/chemrxiv-2021-j1m8l
 
Category: Catalysis
,
Working Paper
, Title:

Molecular Electrochemical Reductive Splitting of Dinitrogen with a Molybdenum Complex

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

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

, Authors: Donal O'Shea, Sheila Fitzgerald
Version undefined posted 07 September 2021
Posted
Sep 07, 2021
10.26434/chemrxiv-2021-drd4l
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Justin T. Henthorn, Serena DeBeer
Version undefined posted 07 September 2021
Posted
Sep 07, 2021
10.26434/chemrxiv-2021-0vks3
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Yongjun song, lei he, Mingxing Tian, Renyou Yu
Version undefined posted 07 September 2021
Posted
Sep 07, 2021
10.26434/chemrxiv-2021-v2mfm
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

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

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

, Authors: Paulius Kantakevičius, Calvin Mathiah, Linus Johannissen, Sam Hay
Version undefined posted 07 September 2021
Posted
Sep 07, 2021
10.26434/chemrxiv-2021-l3g6h
 
Category: Nanoscience
,
Working Paper
, Title:

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

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

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

, Authors: Jordan Dotson, Eric Anslyn, Matthew Sigman
Version undefined posted 07 September 2021
Posted
Sep 07, 2021
10.26434/chemrxiv-2021-zqpq8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Kedan He
Version undefined posted 07 September 2021
Posted
Sep 07, 2021
10.26434/chemrxiv-2021-14dlt
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Dean Edun, Olivia Cracchiolo, Arnaldo Serrano
Version undefined posted 07 September 2021
Posted
Sep 07, 2021
10.26434/chemrxiv-2021-qt48w
 
Category: Catalysis
,
Working Paper
, Title:

Activation of Cellulose with Alkaline Earth Metals

, Authors: Gregory Facas, Vineet Maliekkal, Matthew Neurock, Paul Dauenhauer
Version undefined posted 07 September 2021
Posted
Sep 07, 2021
10.26434/chemrxiv-2021-dwghs
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

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

Anharmonic lattice dynamics of superionic lithium nitride

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

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

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

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

, Authors: DUVAL Marion, SAGORIN Gilles, Audrey Denicourt-Nowicki, Alain ROUCOUX
Version undefined posted 08 September 2021
Posted
Sep 08, 2021
10.26434/chemrxiv-2021-7wgsb
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Apurbo Kumar Paul, Abu Saim Mohammad Saikat
Version undefined posted 08 September 2021
Posted
Sep 08, 2021
10.26434/chemrxiv-2021-34c3s
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Aijie Cai, Wenhao Yan, Wei Liu
Version undefined posted 08 September 2021
Posted
Sep 08, 2021
10.26434/chemrxiv-2021-j4j5c-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Lin Huang, En Qi Lim, Ming Joo Koh
Version undefined posted 08 September 2021
Posted
Sep 08, 2021
10.26434/chemrxiv-2021-cld3z
 
Category: Materials Science
,
Working Paper
, Title:

Tuning Valley Degeneracy with Band Inversion

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

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

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

Prediction of the Osmotic/activity Coefficients of Alkali Hydroxide Electrolytes

, Authors: Timothy Duignan, Xiu Song Zhao
Version undefined posted 08 September 2021
Posted
Sep 08, 2021
10.26434/chemrxiv-2021-cx7qw-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Yunhui Ge, Gaetano Calabro, Christophe Bayly, David Mobley
Version undefined posted 08 September 2021
Posted
Sep 08, 2021
10.26434/chemrxiv-2021-dgzrt
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Alex Chinn, Kassandra Sedillo, Abigail Doyle
Version undefined posted 08 September 2021
Posted
Sep 08, 2021
10.26434/chemrxiv-2021-llqc5
 
Category: Materials Science
,
Working Paper
, Title:

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

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

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

, Authors: Aaron Malinoski, Guoxiang Hu, Chen Wang
Version undefined posted 09 September 2021
Posted
Sep 09, 2021
10.26434/chemrxiv-2021-40lgb-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Property-Optimized Gaussian Basis Sets for Lanthanides

, Authors: Dmitrij Rappoport
Version undefined posted 09 September 2021
Posted
Sep 09, 2021
10.26434/chemrxiv-2021-qnjnr-v2
 
Category: Materials Science
,
Working Paper
, Title:

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

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

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

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

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

, Authors: Eveline Croket, Michelle Åhlén, Maria Strømme, Ocean Cheung
Version undefined posted 09 September 2021
Posted
Sep 09, 2021
10.26434/chemrxiv-2021-kbd9s
 
Category: Energy
,
Working Paper
, Title:

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

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

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

, Authors: Pierre Wüthrich, Jun Jin Choong, Shinya Yuki
Version undefined posted 13 September 2021
Posted
Sep 13, 2021
10.26434/chemrxiv-2021-qtq8d
 
Category: Materials Chemistry
,
Working Paper
, Title:

Ferrocene Metallopolymers of Intrinsic Microporosity (MPIMs)

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

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

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

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

, Authors: Joanna Turkowska, Jakub Durka, Michał Ociepa, Dorota Gryko
Version undefined posted 13 September 2021
Posted
Sep 13, 2021
10.26434/chemrxiv-2021-c8tn7
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Nadia Leonard, Teera Chantarojsiri, Joseph Ziller, Jenny Yang
Version undefined posted 13 September 2021
Posted
Sep 13, 2021
10.26434/chemrxiv-2021-82zgb
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

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

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

, Authors: 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
 
Category: Energy
,
Working Paper
, Title:

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

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

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

, Authors: Roman Belli, Victoria Tafuri, Matthew Joannou, Courtney Roberts
Version undefined posted 13 September 2021
Posted
Sep 13, 2021
10.26434/chemrxiv-2021-t1db1
 
Category: Polymer Science
,
Working Paper
, Title:

Light Directs Monomer Coordination in Catalyst-Free Grignard Photopolymerization

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

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

, Authors: Hengyue Xu
Version undefined posted 13 September 2021
Posted
Sep 13, 2021
10.26434/chemrxiv-2021-4d5f4-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Optoelectronic and elastic response of fluorinated hexagonal boron nitride monolayer

, Authors: Shambhu Bhandari Sharma
Version undefined posted 13 September 2021
Posted
Sep 13, 2021
10.26434/chemrxiv-2021-pzp5m
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

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

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

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

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

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

, Authors: Ariel F. Perez-Mellor, Riccardo Spezia
Version undefined posted 13 September 2021
Posted
Sep 13, 2021
10.26434/chemrxiv-2021-m5h7v-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Jeongjae Lee, Sunita Dey, Siân Dutton, Clare Grey
Version undefined posted 13 September 2021
Posted
Sep 13, 2021
10.26434/chemrxiv-2021-q5ln9
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Seiya Ishizawa, Munkhtuya Tumurkhuu, Elizabeth Gross, Jun Ohata
Version undefined posted 13 September 2021
Posted
Sep 13, 2021
10.26434/chemrxiv-2021-zkz9w
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: Joseph W Abbott, Felix Hanke
Version undefined posted 13 September 2021
Posted
Sep 13, 2021
10.26434/chemrxiv-2021-l8c7b
 
Category: Materials Science
,
Working Paper
, Title:

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

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

Stacked Ensemble Machine Learning for Range-Separation Parameters

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

Superphanes: Facile and Efficient Preparation, Functionalization and Unique Properties

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

Mechanisms of Electrochemical N2 Splitting by a Molybdenum Pincer Complex

, Authors: Quinton Bruch, Santanu Malakar, Alan Goldman, Alexander Miller
Version undefined posted 13 September 2021
Posted
Sep 13, 2021
10.26434/chemrxiv-2021-b1m0h
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Xin Bai, Xin Guo, Linjun Wang
Version undefined posted 13 September 2021
Posted
Sep 13, 2021
10.26434/chemrxiv-2021-4qcqm
 
Category: Polymer Science
,
Working Paper
, Title:

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

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

Lighting up Electrochemiluminescent Inactive Dyes by Intramolecular Resonance Energy Transfer

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

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

, Authors: Mohamed Ibrahim, Rene Nome
Version undefined posted 13 September 2021
Posted
Sep 13, 2021
10.26434/chemrxiv-2021-r48w8
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

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

Adsorbed Cobalt Porphyrins Act like Metal Surfaces in Electrocatalysis

, Authors: Corey J. Kaminsky, Sophia Weng, Joshua Wright, Yogesh Surendranath
Version undefined posted 13 September 2021
Posted
Sep 13, 2021
10.26434/chemrxiv-2021-1fzzt
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Sakshi Nain, Rishu Khurana, Md. Ehesan Ali
Version undefined posted 13 September 2021
Posted
Sep 13, 2021
10.26434/chemrxiv-2021-dbwcv
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Remigio Usai, Ilia Denisov, Stephen Sligar, James Kincaid
Version undefined posted 13 September 2021
Posted
Sep 13, 2021
10.26434/chemrxiv-2021-r67s4
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Fiona Given, Tamsyn Stanborough, Mark Waterland, Deborah Crittenden
Version undefined posted 13 September 2021
Posted
Sep 13, 2021
10.26434/chemrxiv-2021-j0r1x
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Eleni Litsa, Vijil Chenthamarakshan, Payel Das, Lydia Kavraki
Version undefined posted 13 September 2021
Posted
Sep 13, 2021
10.26434/chemrxiv-2021-6rdh6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Aleksandr Lykhin, Donald Truhlar, Laura Gagliardi
Version undefined posted 13 September 2021
Posted
Sep 13, 2021
10.26434/chemrxiv-2021-xr3x5
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: Sasan V. Grayli, Saeid Kamal, Gary Leach
Version undefined posted 13 September 2021
Posted
Sep 13, 2021
10.26434/chemrxiv-2021-lj2bz
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

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

Aromatic, or Antiaromatic, That Is the Question:

, Authors: Ben Joseph R Cuyacot, Cina Foroutan-Nejad
Version undefined posted 13 September 2021
Posted
Sep 13, 2021
10.26434/chemrxiv-2021-3gv6v
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

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

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

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

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

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

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

, Authors: 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
 
Category: Energy
,
Working Paper
, Title:

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

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

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

, Authors: Mark Stockham, Alice Griffiths, Bo Dong, Peter Slater
Version undefined posted 14 September 2021
Posted
Sep 14, 2021
10.26434/chemrxiv-2021-v36v1
 
Category: Catalysis
,
Working Paper
, Title:

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

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

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

, Authors: Matthew Penny, Stephen Hilton
Version undefined posted 14 September 2021
Posted
Sep 14, 2021
10.26434/chemrxiv-2021-kmxgd
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Ethan Spielvogel, Bernard Stevenson, Michael Stringer, John Swierk
Version undefined posted 14 September 2021
Posted
Sep 14, 2021
10.26434/chemrxiv-2021-fh6mj
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Sabrine Saad, Sarra Ben Amor, Amel Ben Slimane
Version undefined posted 14 September 2021
Posted
Sep 14, 2021
10.26434/chemrxiv-2021-6bs54
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

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

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

, Authors: John Lopp, Valerie Schmidt
Version undefined posted 14 September 2021
Posted
Sep 14, 2021
10.26434/chemrxiv-2021-fgq3c
 
Category: Polymer Science
,
Working Paper
, Title:

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

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

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

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

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

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

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

, Authors: Billy J Williams-Noonan, Elizabeth Yuriev, David K Chalmers
Version undefined posted 14 September 2021
Posted
Sep 14, 2021
10.26434/chemrxiv-2021-56ds7
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Yusef Shari'ati, Josh Vura-Weis
Version undefined posted 15 September 2021
Posted
Sep 15, 2021
10.26434/chemrxiv-2021-fh9gb
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

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

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

, Authors: John Swierk, Victoria Kompanijec
Version undefined posted 15 September 2021
Posted
Sep 15, 2021
10.26434/chemrxiv-2021-9dhkz
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

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

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

, Authors: Joseph Marrett, Hatem Titi, Tomislav Friscic
Version undefined posted 15 September 2021
Posted
Sep 15, 2021
10.26434/chemrxiv-2021-0fg9k
 
Category: Energy
,
Working Paper
, Title:

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

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

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

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

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

, Authors: 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
 
Category: Energy
,
Working Paper
, Title:

On the climate impacts of blue hydrogen production

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

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

, Authors: Shyama Charan Mandal, Biswarup Pathak
Version undefined posted 15 September 2021
Posted
Sep 15, 2021
10.26434/chemrxiv-2021-nlw4s
 
Category: Catalysis
,
Working Paper
, Title:

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

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

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

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

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

, Authors: CRISTOBAL VIEDMA, José Eugenio Ortíz
Version undefined posted 16 September 2021
Posted
Sep 16, 2021
10.26434/chemrxiv-2021-38xnd-v4
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

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

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

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

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

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

, Authors: Toshiki Komatsu
Version undefined posted 16 September 2021
Posted
Sep 16, 2021
10.26434/chemrxiv-2021-zhxf2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Davide Cardella, Louis Yu Pan Luk, Yu-Hsuan Tsai
Version undefined posted 16 September 2021
Posted
Sep 16, 2021
10.26434/chemrxiv-2021-qn8wb
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Emily Ma, Franz Geiger
Version undefined posted 16 September 2021
Posted
Sep 16, 2021
10.26434/chemrxiv-2021-s1bbw
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

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

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

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

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

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

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

, Authors: Arnav Paul, Renjith Thomas
Version undefined posted 16 September 2021
Posted
Sep 16, 2021
10.26434/chemrxiv-2021-26ltj
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Radical Fragment Ions in Collision-Induced Dissociation Mass Spectrometry

, Authors: Shipei Xing, Tao Huan
Version undefined posted 16 September 2021
Posted
Sep 16, 2021
10.26434/chemrxiv-2021-wmplb
 
Category: Organic Chemistry
,
Working Paper
, Title:

A selenium-based cysteine surrogate for protein chemical synthesis

, Authors: Olga Firstova, Vangelis Agouridas, Vincent Diemer, Oleg Melnyk
Version undefined posted 16 September 2021
Posted
Sep 16, 2021
10.26434/chemrxiv-2021-5nn16
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

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

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

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

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

, Authors: Amira Alazmi, Charles Wan, Pedro Costa, Fikile Brushett
Version undefined posted 16 September 2021
Posted
Sep 16, 2021
10.26434/chemrxiv-2021-qrz1m
 
Category: Catalysis
,
Working Paper
, Title:

EnzymeML – a data exchange format for biocatalysis and enzymology

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

Generative Pre-Training from Molecules

, Authors: Sanjar Adilov
Version undefined posted 16 September 2021
Posted
Sep 16, 2021
10.26434/chemrxiv-2021-5fwjd
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Nicolai Ree, Andreas H. Göller, Jan H. Jensen
Version undefined posted 16 September 2021
Posted
Sep 16, 2021
10.26434/chemrxiv-2021-l2fvl
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

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

A General Method for Synthesis of Isomaleimide Derivatives

, Authors: SUDERSHAN GONDI
Version undefined posted 16 September 2021
Posted
Sep 16, 2021
10.26434/chemrxiv-2021-hb4dq
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Chain Transfer Agents for RAFT Polymerization by using DBU

, Authors: SUDERSHAN GONDI
Version undefined posted 16 September 2021
Posted
Sep 16, 2021
10.26434/chemrxiv-2021-sf0t0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Favorable Path to Domain Separation in the Orange Carotenoid Protein

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

First-row Transition Metal Antimonates for the Oxygen Reduction Reaction

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

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

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

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

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

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

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

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

, Authors: Sucheol Shin, Adam Willard
Version undefined posted 17 September 2021
Posted
Sep 17, 2021
10.26434/chemrxiv-2021-1qjsf-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

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

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

, Authors: Tong Jiang, Jiajun Ren, Zhigang Shuai
Version undefined posted 17 September 2021
Posted
Sep 17, 2021
10.26434/chemrxiv-2021-jwdb5-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Energy
,
Working Paper
, Title:

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

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

Unprecedented and Readily Tunable Photoluminescence from Aliphatic Quaternary Ammonium Salts

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

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

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

Spatial control of heat flow at the nanoscale using Janus particles

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

Benchmarking molecular feature attribution methods with activity cliffs

, Authors: José Jiménez Luna, Miha Skalic, Nils Weskamp
Version undefined posted 17 September 2021
Posted
Sep 17, 2021
10.26434/chemrxiv-2021-pp88m
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

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

, Authors: Ali Mehdizadeh Rahimi, Safa Jamali, Jaydeep Bardhan, Steve Lustig
Version undefined posted 17 September 2021
Posted
Sep 17, 2021
10.26434/chemrxiv-2021-dz2d8
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

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

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

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

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

, Authors: Zenon Toprakcioglu, Tuomas Knowles
Version undefined posted 20 September 2021
Posted
Sep 20, 2021
10.26434/chemrxiv-2021-66zrn
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

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

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

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

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

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

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

, Authors: Ya-Xin Zheng, Lei Jiao
Version undefined posted 20 September 2021
Posted
Sep 20, 2021
10.26434/chemrxiv-2021-9mgk2-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Red-Emissive Nanocrystals of Cs4MnxCd1-xSb2Cl12 Layered Perovskite

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

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

, Authors: Arbresha Muriqi, Maarit Karppinen, Michael Nolan
Version undefined posted 20 September 2021
Posted
Sep 20, 2021
10.26434/chemrxiv-2021-7w0dt
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

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

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

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

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

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

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

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

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

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

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

, Authors: Jasmin B. Maglic, Roy Lavendomme
Version undefined posted 20 September 2021
Posted
Sep 20, 2021
10.26434/chemrxiv-2021-dss1j
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exploring graph traversal algorithms in graph-based molecular generation

, Authors: Rocío Mercado, Esben Bjerrum, Ola Engkvist
Version undefined posted 20 September 2021
Posted
Sep 20, 2021
10.26434/chemrxiv-2021-5c5l1-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

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

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

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

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

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

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

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

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

, Authors: James Langford, Xi Xu, Yang Yang
Version undefined posted 20 September 2021
Posted
Sep 20, 2021
10.26434/chemrxiv-2021-z8kf5-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Tuning the Dielectric Response in a Nanocomposite Material through Nanoparticle Morphology

, Authors: Archita Adluri, Brett Henderson, Irina Paci
Version undefined posted 20 September 2021
Posted
Sep 20, 2021
10.26434/chemrxiv-2021-1kgg7
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Sohag Biswas, Bryan Wong
Version undefined posted 20 September 2021
Posted
Sep 20, 2021
10.26434/chemrxiv-2021-47f84
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

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

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

, Authors: Si-Thanh DONG, Chen Xu, Benedikt Lassalle-Kaiser
Version undefined posted 20 September 2021
Posted
Sep 20, 2021
10.26434/chemrxiv-2021-j1h90
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

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

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

, Authors: SUDERSHAN GONDI
Version undefined posted 21 September 2021
Posted
Sep 21, 2021
10.26434/chemrxiv-2021-xhq0n
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

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

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

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

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

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

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

, Authors: Shreyas Pathreeker, Ian D. Hosein
Version undefined posted 21 September 2021
Posted
Sep 21, 2021
10.26434/chemrxiv-2021-f4sj8-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Single-Macromolecular Level Imaging of a Hydrogel Structure

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

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

, Authors: Saeid Biria, Shreyas Pathreeker, Ian D. Hosein
Version undefined posted 21 September 2021
Posted
Sep 21, 2021
10.26434/chemrxiv-2021-djssr-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Ultrafast reclamation of fracking effluents using surface-engineered nanosilicon sponges

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

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

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

Spinristor: A Swiss Army Knife of Molecular Electronics

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

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

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

Thermoresponsive hydrogels for atmospheric water vapor harvesting

, Authors: Pavani Cherukupally, Boyuan Hao, Zhongshen Zhang, Daryl R Williams
Version undefined posted 22 September 2021
Posted
Sep 22, 2021
10.26434/chemrxiv-2021-vmf6c
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

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

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

, Authors: Hui Wang, Xiaohua Hu, Hongfei Wang
Version undefined posted 22 September 2021
Posted
Sep 22, 2021
10.26434/chemrxiv-2021-stnt5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Qin Wan
Version undefined posted 22 September 2021
Posted
Sep 22, 2021
10.26434/chemrxiv-2021-0l9wx
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Qi Li, Johanna Kölbel, Terry Threlfall, Axel Zeitler
Version undefined posted 22 September 2021
Posted
Sep 22, 2021
10.26434/chemrxiv-2021-mnchm
 
Category: Materials Science
,
Working Paper
, Title:

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

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

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

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

Discovery and characterization of benzyloxy piperidine based dopamine 4 receptor antagonists

, Authors: Kirsten Tolentino, Viktoriya Mashinson, Anish Vadukoot, Corey Hopkins
Version undefined posted 22 September 2021
Posted
Sep 22, 2021
10.26434/chemrxiv-2021-c13nz
 
Category: Catalysis
,
Working Paper
, Title:

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

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

Two Faces of the Two Phase Thermodynamic Model

, Authors: Ádám Madarász, Andrea Hamza, Dávid Ferenc, Imre Bakó
Version undefined posted 22 September 2021
Posted
Sep 22, 2021
10.26434/chemrxiv-2021-qn3m7-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Energy
,
Working Paper
, Title:

Computational Design of Thermoelectric Alloys Through Optimization of Transport and Dopability

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

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

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

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

, Authors: Purvika Agarwal, Debajeet K. BORA
Version undefined posted 22 September 2021
Posted
Sep 22, 2021
10.26434/chemrxiv-2021-qv4js-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

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

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

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

Chemoinformatic Characterization of Synthetic Screening Libraries Focused on Epigenetic Targets

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

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

, Authors: Johanna Kölbel, Qi Li, Terry Threlfall, J. Axel Zeitler
Version undefined posted 23 September 2021
Posted
Sep 23, 2021
10.26434/chemrxiv-2021-zhblh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Sehr Naseem-Khan, Jean-Philip Piquemal, G. Andrés Cisneros
Version undefined posted 23 September 2021
Posted
Sep 23, 2021
10.26434/chemrxiv-2021-4d07d
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Zhi-Xin Qin, Matthew Tremblay, Xin Hong, Zhongyue Yang
Version undefined posted 23 September 2021
Posted
Sep 23, 2021
10.26434/chemrxiv-2021-ln804
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Explore protein conformational space with variational autoencoder

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

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

, Authors: Meema Bhati, Jignesh Dhumal, Kavita Joshi
Version undefined posted 23 September 2021
Posted
Sep 23, 2021
10.26434/chemrxiv-2021-zfrcn
 
Category: Catalysis
,
Working Paper
, Title:

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

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

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

, Authors: Ville Korpelin, Marko M. Melander, Karoliina Honkala
Version undefined posted 23 September 2021
Posted
Sep 23, 2021
10.26434/chemrxiv-2021-601d3
 
Category: Chemical Education
,
Working Paper
, Title:

A new approach to optimize pH buffers

, Authors: Marc Blétry
Version undefined posted 24 September 2021
Posted
Sep 24, 2021
10.26434/chemrxiv-2021-btctt
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Spin crossover of thiophosgene via multidimensional heavy-atom quantum tunneling

, Authors: Eric R. Heller, Jeremy O. Richardson
Version undefined posted 24 September 2021
Posted
Sep 24, 2021
10.26434/chemrxiv-2021-xg29m
 
Category: Materials Science
,
Working Paper
, Title:

Gelation and Yielding Behavior of Polymer-Nanoparticle Hydrogels

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

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

, Authors: Timothy Gould
Version undefined posted 24 September 2021
Posted
Sep 24, 2021
10.26434/chemrxiv-2021-80skt-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

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

, Authors: Jens Ducrée
Version undefined posted 24 September 2021
Posted
Sep 24, 2021
10.26434/chemrxiv-2021-pvb0t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

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

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

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

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

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

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

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

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

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

Multifunctional Polyoxometalate-Platforms for Supramolecular Light-driven Hydrogen Evolution

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

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)

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

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

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

Signal responsive transient coacervation in complex coacervate core micelles

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

Small Peptides for Inhibiting Serum Amyloid A Aggregation

, Authors: Asis Jana, Augustus Greenwood, Ulrich H.E. Hansmann
Version undefined posted 27 September 2021
Posted
Sep 27, 2021
10.26434/chemrxiv-2021-m9c8j
 
Category: Energy
,
Working Paper
, Title:

Carbon-Negative Cement Manufacturing from Seawater-Derived Magnesium Feedstocks

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

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

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

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

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

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

, Authors: G Sampath
Version undefined posted 27 September 2021
Posted
Sep 27, 2021
10.26434/chemrxiv-2021-49kpl-v3
 
Category: Materials Science
,
Working Paper
, Title:

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

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

Speeding up quantum dissipative dynamics of open systems with kernel methods

, Authors: Arif Ullah, Pavlo O. Dral
Version undefined posted 27 September 2021
Posted
Sep 27, 2021
10.26434/chemrxiv-2021-fgnrk-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

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Version undefined posted 27 September 2021
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10.26434/chemrxiv-2021-dhwz4-v2
 
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10.26434/chemrxiv-2021-jtrqb
 
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10.26434/chemrxiv-2021-dfnxk
 
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10.26434/chemrxiv-2021-zn6w8
 
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Sep 27, 2021
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Nickel-Catalyzed Intermolecular Alkyne Hydrohydrazonation

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Sep 27, 2021
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10.26434/chemrxiv-2021-pk4xk-v2
 
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Sep 27, 2021
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10.26434/chemrxiv-2021-fvcph
 
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Version undefined posted 28 September 2021
Posted
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10.26434/chemrxiv-2021-dzzmj
 
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Version undefined posted 28 September 2021
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Sep 28, 2021
10.26434/chemrxiv-2021-6kqbw
 
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Version undefined posted 28 September 2021
Posted
Sep 28, 2021
10.26434/chemrxiv-2021-brq1h
 
Category: Inorganic Chemistry
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Version undefined posted 28 September 2021
Posted
Sep 28, 2021
10.26434/chemrxiv-2021-2wvwp-v2
 
Category: Physical Chemistry
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Sep 28, 2021
10.26434/chemrxiv-2021-m2wqr
 
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Sep 28, 2021
10.26434/chemrxiv-2021-pw9fj
 
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Sep 28, 2021
10.26434/chemrxiv-2021-dnhxj
 
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Version undefined posted 28 September 2021
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10.26434/chemrxiv-2021-gw53x-v2
 
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Posted
Sep 28, 2021
10.26434/chemrxiv-2021-3mfj8
 
Category: Biological and Medicinal Chemistry
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Version undefined posted 28 September 2021
Posted
Sep 28, 2021
10.26434/chemrxiv-2021-xn1wc
 
Category: Theoretical and Computational Chemistry
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Posted
Sep 28, 2021
10.26434/chemrxiv-2021-p8twj
 
Category: Energy
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Sep 29, 2021
10.26434/chemrxiv-2021-4d0jf-v2
 
Category: Inorganic Chemistry
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10.26434/chemrxiv-2021-h3qk7
 
Category: Inorganic Chemistry
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Posted
Sep 29, 2021
10.26434/chemrxiv-2021-h9ms2-v2
 
Category: Biological and Medicinal Chemistry
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Sep 29, 2021
10.26434/chemrxiv-2021-k0w7q
 
Category: Nanoscience
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Sep 29, 2021
10.26434/chemrxiv-2021-hbwrb
 
Category: Materials Science
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Sep 29, 2021
10.26434/chemrxiv-2021-1df6h
 
Category: Catalysis
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Sep 29, 2021
10.26434/chemrxiv-2021-pmcfv
 
Category: Organic Chemistry
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Sep 29, 2021
10.26434/chemrxiv-2021-41d5z
 
Category: Materials Science
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Sep 29, 2021
10.26434/chemrxiv-2021-dl1kj
 
Category: Nanoscience
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Posted
Sep 29, 2021
10.26434/chemrxiv-2021-w299m
 
Category: Organic Chemistry
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1,3-Asymmetric Induction in Diastereoselective Allylations of Chiral N-Tosyl Imines

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Sep 29, 2021
10.26434/chemrxiv-2021-df4ns
 
Category: Theoretical and Computational Chemistry
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Sep 29, 2021
10.26434/chemrxiv-2021-9s7gj
 
Category: Organic Chemistry
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Posted
Sep 29, 2021
10.26434/chemrxiv-2021-0np10
 
Category: Biological and Medicinal Chemistry
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Sep 29, 2021
10.26434/chemrxiv-2021-4942b
 
Category: Organic Chemistry
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Sep 29, 2021
10.26434/chemrxiv-2021-8p816
 
Category: Materials Chemistry
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Sep 29, 2021
10.26434/chemrxiv-2021-3zxh4
 
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10.26434/chemrxiv-2021-6z3b3
 
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Sep 29, 2021
10.26434/chemrxiv-2021-6cxlq
 
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Posted
Sep 30, 2021
10.26434/chemrxiv-2021-5wn7m
 
Category: Organic Chemistry
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Sep 30, 2021
10.26434/chemrxiv-2021-wrrws
 
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Sep 30, 2021
10.26434/chemrxiv-2021-6qtnd
 
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10.26434/chemrxiv-2021-v2xzd
 
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10.26434/chemrxiv-2021-qtfg0
 
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Sep 30, 2021
10.26434/chemrxiv-2021-nlht1
 
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10.26434/chemrxiv-2021-r55x3
 
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Sep 30, 2021
10.26434/chemrxiv-2021-65skk
 
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Sep 30, 2021
10.26434/chemrxiv-2021-tjg5b
 
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Sep 30, 2021
10.26434/chemrxiv-2021-hr5zb
 
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Sep 30, 2021
10.26434/chemrxiv-2021-64461
 
Category: Organic Chemistry
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Sep 30, 2021
10.26434/chemrxiv-2021-zq9z2
 
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Sep 30, 2021
10.26434/chemrxiv-2021-xkftp
 
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Version undefined posted 30 September 2021
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Sep 30, 2021
10.26434/chemrxiv-2021-397ph
 
Category: Inorganic Chemistry
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Version undefined posted 30 September 2021
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Sep 30, 2021
10.26434/chemrxiv-2021-rtpvw
 
Category: Biological and Medicinal Chemistry
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Posted
Sep 30, 2021
10.26434/chemrxiv-2021-nlwvs
 
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