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Archive August 2021

2023
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Category: Organic Chemistry
,
Working Paper
, Title:

Polyhydroxylated cyclopentane β-amino acids derived from D-mannose and D-galactose: synthesis and protocol for incorporation into peptides

, Authors: Fernando Fernández, Alberto G. Fernández, Rosalino Balo, Víctor M. Sánchez-Pedregal, Miriam Royo, Raquel G. Soengas, Ramón J. Estévez, Juan C. Estévez
Posted
Aug 02, 2021
10.26434/chemrxiv-2021-kk47l-v3
 
Category: Polymer Science
,
Working Paper
, Title:

Controlling amphiphilic polymer folding beyond the primary structure with protein-mimetic di(phenylalanine)

, Authors: Jacqueline L. Warren, Peter Dykeman-Bermingham, Abigail Knight
Posted
Aug 02, 2021
10.26434/chemrxiv-2021-z08gz-v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Hypervalent Carbon Atoms in a Ferrocene Dication Derivative - [Fe(Si2C5H2)2]2+

, Authors: Venkatesan S. Thimmakondu
Posted
Aug 02, 2021
10.26434/chemrxiv-2021-l3gc0-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Facile Formation of Giant Elastin-like Polypeptide Vesicles as Synthetic Cells

, Authors: Bineet Sharma, Yutao Ma, Harrison Hiraki, Brendon Baker, Andrew Ferguson, Allen Liu
Posted
Aug 02, 2021
10.26434/chemrxiv-2021-8r9jg-v2
 
Category: Catalysis
,
Working Paper
, Title:

Electrochemical Nitric Oxide Reduction on Metal Surfaces

, Authors: Hao Wan, Alexander Bagger, Jan Rossmeisl
Posted
Aug 02, 2021
10.26434/chemrxiv-2021-zv7dc-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Coupling of photoactive transition metal complexes to a functional polymer matrix

, Authors: Miftahussurur Hamidi Putra, Sebastian Seidenath, Stephan Kupfer, Stefanie Gräfe, Axel Gross
Posted
Aug 02, 2021
10.26434/chemrxiv-2021-2wlll
 
Category: Nanoscience
,
Working Paper
, Title:

SAXS-WAXS monitoring of the amyloid fibril assembly of a hormone peptide analogue upon pH change.

, Authors: Frédéric GOBEAUX, CARRIERE David, Frank WIEN, Rajeev DATTANI
Posted
Aug 02, 2021
10.26434/chemrxiv-2021-rwjpx
 
Category: Organic Chemistry
,
Working Paper
, Title:

Serendipitous One-Step Synthesis of Cyclopentene Derivatives from 5′-Deoxy-5′-Heteroarylsulfonylnucleosides as Nucleoside-Derived Julia–Kocienski Reagents

, Authors: Natsuhisa Oka, Mayuka Kanda, Minami Furuzawa, Wakaba Arai, Kaori Ando
Posted
Aug 02, 2021
10.26434/chemrxiv-2021-j0rc0
 
Category: Physical Chemistry
,
Working Paper
, Title:

Ionization differences between weak and strong electrolytes: the role of protonic quantum effects as perturbed by dielectric relaxation spectroscopy

, Authors: Vasily Artemov, Alexander Ryzhov, Henni Ouerdane, Keith Stevenson
Posted
Aug 02, 2021
10.26434/chemrxiv-2021-v9l4m
 
Category: Organic Chemistry
,
Working Paper
, Title:

Highly Twisted α-Diketone-Based Thermally Activated Delayed Fluorescence Emitters and their use in Organic Light-Emitting Diodes

, Authors: Abhishek Kumar Gupta, Tomas Matulaitis, David Cordes, Alexandra Slawin, Ifor Samuel, Eli Zysman-Colman
Posted
Aug 02, 2021
10.26434/chemrxiv-2021-583cp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Affordable Ab Initio Path Integral for Thermodynamic Properties via Molecular Dynamics Simulations Using Semiempirical Reference Potential

, Authors: Yuanfei Xue, Jia-Ning Wang, Wenxin Hu, Jun Zheng, Yongle Li, Xiaoliang Pan, Yan Mo, Yihan Shao, Lu Wang, Ye Mei
Posted
Aug 02, 2021
10.26434/chemrxiv-2021-m14db
 
Category: Catalysis
,
Working Paper
, Title:

Validation of a hemiacetal intermediate during absolute Soai autocatalytic amplification under heterogenous phase

, Authors: Mohamed Amedjkouh, Giuseppe Rotunno
Posted
Aug 02, 2021
10.26434/chemrxiv-2021-ls95s
 
Category: Physical Chemistry
,
Working Paper
, Title:

Temperature Cycling Enables Efficient 13C SABRE-SHEATH Hyperpolarization and Imaging of [1-13C]Pyruvate

, Authors: Patrick TomHon, Mustapha Abdulmojeed, Isaiah Adelabu, Shiraz Nantogma, Mohammad Shah Hafez Kabir, Sören Lehmkuhl, Eduard Y. Chekmenev, Thomas Theis
Posted
Aug 02, 2021
10.26434/chemrxiv-2021-cpz32
 
Category: Polymer Science
,
Working Paper
, Title:

Sustainable Polymers Square Table Final Report

, Authors: Juan de Pablo, Marc Hillmyer, Jeffrey Buenaflor, Daphne Chan, Josh Mysona, Phil Rauscher, Caitlin Sample, Ludwig Schneider
Posted
Aug 03, 2021
10.26434/chemrxiv-2021-1xjbc
 
Category: Nanoscience
,
Working Paper
, Title:

Lipid cubic mesophases combined with Superparamagnetic Iron Oxide Nanoparticles: a hybrid multifunctional platform with tunable magnetic properties for nanomedical applications

, Authors: Lucrezia Caselli, Marco Mendozza, Beatrice Muzzi, Alessandra Toti, Costanza Montis, Tommaso Mello, Lorenzo Di Cesare Mannelli, Carla Ghelardini, Claudio Sangregorio, Debora Berti
Posted
Aug 03, 2021
10.26434/chemrxiv-2021-ghlw5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Active Learning Configuration Interaction for Excited States Calculations of Polycyclic Aromatic Hydrocarbons

, Authors: WooSeok Jeong, Carlo Alberto Gaggioli, Laura Gagliardi
Posted
Aug 03, 2021
10.26434/chemrxiv-2021-wsg4q
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

CRISPR-Click Enables Multi-Gene Editing with Modular Synthetic sgRNAs

, Authors: Hansol Park, Eiman Osman, Christopher Cromwell, Christopher St. Laurent, Yuning Liu, Elena Kitova, John Klassen, Basil Hubbard, Matthew Macauley, Julianne Gibbs
Posted
Aug 03, 2021
10.26434/chemrxiv-2021-7pdz9
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Porphyrin based metal-organic frameworks with record sensitivity in optical oxygen sensing

, Authors: Tobias Burger, Christian Winkler, Irene Dalfen, Christian Slugovc, Sergey Borisov
Posted
Aug 03, 2021
10.26434/chemrxiv-2021-fr7t7
 
Category: Materials Chemistry
,
Working Paper
, Title:

Crystals versus Electrochromic Films: Pathway-Dependent Coordination Networks

, Authors: Milko van der Boom, Naveen Malik, Vivek Singh, Linda Shimon, Lothar Houben, Michal Lahav
Posted
Aug 03, 2021
10.26434/chemrxiv-2021-3p8wm
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Comparative Studies of IR Spectra of Deprotonated Serine with Classical and Thermostated Ring Polymer Molecular Dynamics Simulations

, Authors: V. S. Sandeep Inakollu, Haibo Yu
Posted
Aug 03, 2021
10.26434/chemrxiv-2021-b5c49
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Gaussian accelerated molecular dynamics with the weighted ensemble method: a hybrid method improves thermodynamic and kinetic sampling

, Authors: Surl-Hee Ahn, Anupam Ojha, Rommie Amaro, James McCammon
Posted
Aug 03, 2021
10.26434/chemrxiv-2021-2j2zr-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

ICP-MS Analysis of Mercury in Fish: Exploration of Method Validation, Matrix Effect, and Kinetic Energy Discrimination

, Authors: Wonhyeuk Jung, Christopher Dunham, Katie Perrotta, Yu Chen, James Gimzewski, Joseph Loo
Posted
Aug 03, 2021
10.26434/chemrxiv-2021-f7rhr
 
Category: Catalysis
,
Working Paper
, Title:

Durable and High-Power Iron-Based Cathodes in Competition with Platinum for Proton-Exchange Membrane Fuel Cells

, Authors: Shengwen Liu, Chenzhao Li, Michael J. Zachman, Yachao Zeng, Haoran Yu, Boyang Li, Maoyu Wang, Jonathan Braaten, Jiawei Liu, Harry M. Meyer III, Marcos Lucero, A. Jeremy Kropf, Qing Gong, Qiurong Shi, Zhenxing Feng, Guofeng Wang, Deborah J. Myers, Jian Xie, David A. Cullen, Litster Shawn, Gang Wu
Posted
Aug 03, 2021
10.26434/chemrxiv-2021-2qmbz
 
Category: Organic Chemistry
,
Working Paper
, Title:

Nickel-Mediated Photoreductive Cross Coupling of Carboxylic Acid Derivatives for Ketone Synthesis

, Authors: Jan Brauer, Elisabeth Quraishi, Lisa Kammer, Till Opatz
Posted
Aug 03, 2021
10.26434/chemrxiv-2021-d3x4g
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Stability Indicating Ion-Pair Reversed-Phase Liquid Chromatography Method for Modified mRNA

, Authors: Jonathan Currie, Jacob. R Dahlberg, Jonas Eriksson, Fritz Schweikart, Gunilla. A Nilsson, Eivor Örnskov
Posted
Aug 03, 2021
10.26434/chemrxiv-2021-mgx9q
 
Category: Physical Chemistry
,
Working Paper
, Title:

Identifying Nonadditive Contributions to the Hydrophobicity of Chemically Heterogeneous Surfaces via Dual-Loop Active Learning

, Authors: Atharva Kelkar, Bradley Dallin, Reid Van Lehn
Posted
Aug 03, 2021
10.26434/chemrxiv-2021-668s4
 
Category: Materials Chemistry
,
Working Paper
, Title:

Data-driven machine learning models for the quick and accurate prediction of thermal stability properties of OLED materials

, Authors: Yihuan Zhao, Caixia Fu, Ling Fu, Zhiyun Lu, Xuemei Pu
Posted
Aug 03, 2021
10.26434/chemrxiv-2021-j5pfd-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

On the elasticity of Copper(II)acetylacetonate crystals

, Authors: Susobhan Das, Gerrit Vreeman, Upadrasta Ramamurty, Changquan Calvin Sun, Chilla Malla Reddy
Posted
Aug 04, 2021
10.26434/chemrxiv-2021-7jh31
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

, Authors: Jeff Guo, Jon Paul Janet, Matthias R. Bauer, Eva Nittinger, Kathryn A. Giblin, Kostas Papadopoulos, Alexey Voronov, Atanas Patronov, Ola Engkvist, Christian Margreitter
Posted
Aug 04, 2021
10.26434/chemrxiv-2021-qvhml
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Evidence of Gas-phase Pyranose-to-furanose Isomerization in Protonated Peptidoglycans

, Authors: Shanshan Guan, Benjamin Bythell
Posted
Aug 04, 2021
10.26434/chemrxiv-2021-4krdx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accounting for Dispersion Effects in DFT Framework of Electrocatalysis: A Case Study of Solvent Mediated Oxygen Reduction Reaction

, Authors: Akhil S. Nair, Biswarup Pathak
Posted
Aug 04, 2021
10.26434/chemrxiv-2021-4pq0b
 
Category: Energy
,
Working Paper
, Title:

Potassium fluoride and carbonate lead to immediate cell failure in potassium-ion batteries

, Authors: Lauren Marbella, Andrew Ells, Richard May
Posted
Aug 04, 2021
10.26434/chemrxiv-2021-dkkdb
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Photoswitchable Serotonins for Optical Control of the 5-HT2A Receptor

, Authors: Johannes Morstein, Giovanna Romano, Belinda Hetzler, Ambrose Plante, Caleb Haake, Joshua Levitz, Dirk Trauner
Posted
Aug 04, 2021
10.26434/chemrxiv-2021-cq4r6
 
Category: Materials Chemistry
,
Working Paper
, Title:

Screening and quantification of the encapsulation of dyes in supramolecular particles

, Authors: Luis A. Prieto-Costas, Carla M. Quiñones-Jurgensen, Logan J. Milton, Jose M. Rivera
Posted
Aug 04, 2021
10.26434/chemrxiv-2021-kp8zt
 
Category: Organic Chemistry
,
Working Paper
, Title:

Molecular Field Analysis Using Computational-Screening Data in Asymmetric N-Heterocyclic Carbene-Copper Catalysis toward Data-driven in silico Catalyst Optimization

, Authors: Masakiyo Mukai, Kazunori Nagao, Shigeru Yamaguchi, Hirohisa Ohmiya
Posted
Aug 04, 2021
10.26434/chemrxiv-2021-k7fwf
 
Category: Catalysis
,
Working Paper
, Title:

Photocatalyst-free, visible-light-mediated nickel catalyzed carbon–heteroatom cross-couplings

, Authors: Cristian Cavedon, Sebastian Gisbertz, Sarah Vogl, Noah Richter, Stefanie Schrottke, Christian Teutloff, Peter H. Seeberger, Arne Thomas, Bartholomäus Pieber
Posted
Aug 04, 2021
10.26434/chemrxiv-2021-kt2wr
 
Category: Organic Chemistry
,
Working Paper
, Title:

Zinc-Catalyzed β-Allylation of Cyclopropanols via Enolized Homoenolate

, Authors: Naohiko Yoshikai, Yoshiya Sekiguchi
Posted
Aug 04, 2021
10.26434/chemrxiv-2021-4jlsp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

COVID-19: Attacks Immune Cells and Interferences with Antigen Presentation through MHC-Like Decoy System

, Authors: liu wenzhong, li hualan
Posted
Aug 04, 2021
10.26434/chemrxiv-2021-m7456
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovering a hidden binding site of spermidine synthase inhibitors for Chagas disease by combining molecular simulations and X-ray crystallography

, Authors: Ryunosuke Yoshino, Nobuaki Yasuo, Yohsuke Hagiwara, Takashi Ishida, Daniel Ken Inaoka, Yasushi Amano, Yukihiro Tateishi, Kazuki Ohno, Ichiji Namatame, Tatsuya Niimi, Masaya Orita, Kiyoshi Kita, Yutaka Akiyama, Masakazu Sekijima
Posted
Aug 04, 2021
10.26434/chemrxiv-2021-qk2ns
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

MOF Synthesis Prediction Enabled by Automatic Data Mining and Machine Learning

, Authors: Yi Luo, Saientan Bag, Orysia Zaremba, Jacopo Andreo, Stefan Wuttke, Manuel Tsotsalas, Pascal Friederich
Posted
Aug 04, 2021
10.26434/chemrxiv-2021-kgd0h
 
Category: Nanoscience
,
Working Paper
, Title:

The Effect of Particle Size on the Optical and Electronic Properties of MgO Nanoparticles

, Authors: Martijn Zwijnenburg
Posted
Aug 04, 2021
10.26434/chemrxiv-2021-z299p-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Recognition of Aloe vera compounds as potential inhibitors of SARS-CoV-2 NSP-16: Molecular docking approach for drug development

, Authors: Divya Shaji, Abhinav Das
Posted
Aug 04, 2021
10.26434/chemrxiv-2021-7blj9
 
Category: Materials Chemistry
,
Working Paper
, Title:

Connecting lab experiments with computer experiments: Making "routine" simulations routine

, Authors: Kevin Maik Jablonka, Michaël Zasso, Luc Patiny, Nicola Marzari, Giovanni Pizzi, Berend Smit, Aliaksandr V. Yakutovich
Posted
Aug 04, 2021
10.26434/chemrxiv-2021-h3381-v2
 
Category: Catalysis
,
Working Paper
, Title:

Probing the Impact of Solvent on Lewis Acid Catalysis via Fluorescent Lewis Adducts

, Authors: Amy Laturski, Jordan Bentley, Joshua Gaffen, Christopher Caputo, Thomas Baumgartner
Posted
Aug 04, 2021
10.26434/chemrxiv-2021-lrbts-v2
 
Category: Catalysis
,
Working Paper
, Title:

Gender Distribution and Geography of Highly Cited Papers in ACS Catalysis

, Authors: Tibor Szilvasi
Posted
Aug 04, 2021
10.26434/chemrxiv-2021-5d9tt-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Mind the Gap! Tailoring Sol-gel Ceramic Mesoporous Coatings on Labile Metal-organic Frameworks through Kinetic Control.

, Authors: Elisa Bindini, Tanja Lüdtke, Dorleta Otaegui, Marco Möller, Ryma Haddad, Cédric Boissière, Sergio Moya
Posted
Aug 04, 2021
10.26434/chemrxiv-2021-cv4sq
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Natural products and potent analogs: Capacity to interrupt the Spike-human ACE2 complex, Protease, and RdRp targets of COVID-19 replication via molecular docking and MD Simulations

, Authors: Pratibha Srivastava, Ritu Mamgain, Garima Mishra, Manisha Kharade, Ninad Puranik
Posted
Aug 04, 2021
10.26434/chemrxiv-2021-5stld
 
Category: Physical Chemistry
,
Working Paper
, Title:

Amphiphile Conformation Impacts Aggregate Morphology and Solution Structure Across Multiple Lengthscales

, Authors: Michael Servis, Biswajit Sadhu, Lynda Soderholm, Aurora Clark
Posted
Aug 04, 2021
10.26434/chemrxiv-2021-6zndd
 
Category: Materials Science
,
Working Paper
, Title:

Patterned crystal growth and heat wave generation in hydrogels

, Authors: Thomas B. H. Schroeder, Joanna Aizenberg
Posted
Aug 04, 2021
10.26434/chemrxiv-2021-rjk1v
 
Category: Organic Chemistry
,
Working Paper
, Title:

Thiol Catalyzed Aerobic Debenzylation of Alcohols and Amines

, Authors: Samuel Lardy, Valerie Schmidt
Posted
Aug 04, 2021
10.26434/chemrxiv-2021-w3q1d
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A sensitive and compact optical detector based on lock-in amplification

, Authors: Andrew J Harvie, Surendra K Yadav, John C de Mello
Posted
Aug 04, 2021
10.26434/chemrxiv-2021-4722v
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

The Phospha-Bora-Wittig Reaction

, Authors: Andryj Borys, Ella Rice, Gary Nichol, Michael Cowley
Posted
Aug 04, 2021
10.26434/chemrxiv-2021-hkth2-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Molecular stabilization of chemically exfoliated bare MnPS3 layers

, Authors: Ramon Torres-Cavanillas, Isaac Brotons-Alcazár, Alicia Forment-Aliaga, Eugenio Coronado, Marc Morant-Giner, Samuel Mañas-Valero, Martin Cvik
Posted
Aug 04, 2021
10.26434/chemrxiv-2021-lph4p
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A multiple time step algorithm for trajectory surface hopping simulations

, Authors: Pablo Baudin, Roethlisberger Ursula
Posted
Aug 04, 2021
10.26434/chemrxiv-2021-xk8z4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective synthesis of atropisomeric indoles via iron catalysed oxidative cross-coupling

, Authors: Richard Surgenor, Xiangqian Liu, William Myers, Martin Smith
Posted
Aug 04, 2021
10.26434/chemrxiv-2021-zprv7-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Tuning the Interfacial Stoichiometry of InP Core and InP/ZnSe Core/Shell Quantum Dots

, Authors: Nayon Park, Forrest Eagle, Asher DeLarme, Madison Monahan, Talia LoCurto, Ryan Beck, Xiaosong Li, Brandi Cossairt
Posted
Aug 05, 2021
10.26434/chemrxiv-2021-vsgdl-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Chemical Potential Driven Reorganization of Anions between Stern and Diffuse Layers at the Air/Water Interface

, Authors: Raju Kumal, Srikanth Nayak, Wei Bu, Ahmet Uysal
Posted
Aug 05, 2021
10.26434/chemrxiv-2021-f20gf-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Ligand Conversion in Nanocrystal Synthesis: The Oxidation of Alkylamines to Fatty Acids by Nitrate

, Authors: Mariano Calcabrini, Dietger Van den Eynden, Sergi Sánchez Ribot, Rohan Pokratath, Jordi Llorca, Jonathan De Roo, Maria Ibáñez
Posted
Aug 05, 2021
10.26434/chemrxiv-2021-cn2fr
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Binary-QSAR guided virtual screening of FDA approved drugs and compounds in clinical investigation against SARS-CoV-2 main protease

, Authors: Serdar Durdagi, Lalehan Oktay, Ece Erdemoglu, Ilayda Tolu, Yesim Yumak, Aysenur Ozcan, Elif Acar, Sehriban Buyukkilic, Alpsu Olkan
Posted
Aug 05, 2021
10.26434/chemrxiv-2021-74mkk
 
Category: Physical Chemistry
,
Working Paper
, Title:

Leaflet Asymmetry Modeling in Lipid Composition of Escherichia coli Cytoplasmic Membrane

, Authors: Min-Kang Hsieh, Jeffery Klauda
Posted
Aug 05, 2021
10.26434/chemrxiv-2021-2tkt2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Structural Diversity of Lanthanide 3-Nitrotrispyrazolylborates: Tunable Nuclearity and Intra-Ligand Charge Transfer Sensitization of Visible and NIR Ln3+ Emission

, Authors: Christopher H. Hossack, Raymond J. Butcher, Christopher L. Cahill, Claire Besson
Posted
Aug 05, 2021
10.26434/chemrxiv-2021-8b6g9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Open Force Field Evaluator: An automated, efficient, and scalable framework for the estimation of physical properties from molecular simulation

, Authors: Simon Boothroyd, Lee-Ping Wang, David Mobley, John Chodera, Michael Shirts
Posted
Aug 05, 2021
10.26434/chemrxiv-2021-jz3zq
 
Category: Materials Chemistry
,
Working Paper
, Title:

Synthesis of Azalurenone Alkaloids by Pd- mediated Intramolecular Oxidative Cyclisation Protocol

, Authors: Jayanta Kumar Ray
Posted
Aug 05, 2021
10.26434/chemrxiv-2021-ddm5j
 
Category: Catalysis
,
Working Paper
, Title:

The presence and role of the intermediary CO reservoir in heterogeneous electroreduction of CO2

, Authors: Sheena Louisia, Dohyung Kim, Yifan Li, Mengyu Gao, Sunmoon Yu, Peidong Yang
Posted
Aug 05, 2021
10.26434/chemrxiv-2021-x46f8
 
Category: Organic Chemistry
,
Working Paper
, Title:

Luminol Anchors Improve the Electrochemical-Tyrosine-Click Labelling of Proteins

, Authors: Sébastien Depienne, Dimitri Alvarez-Dorta, Mikael Croyal, Ranil Temgoua, Cathy Charlier, david deniaud, Mohammed Boujtita, sebastien gouin
Posted
Aug 06, 2021
10.26434/chemrxiv-2021-w3j0f
 
Category: Organic Chemistry
,
Working Paper
, Title:

Controllable Antibacterial Activity through Acid-Triggered Molecular Cage Release of Stored Ag+

, Authors: Wencheng Zhu, Haitao Yu, Yanju Luo, Shunwei Chen, Xujun Zheng
Posted
Aug 06, 2021
10.26434/chemrxiv-2021-rbblr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A simplistic computational procedure for the tunneling splittings caused by the proton transfer

, Authors: Denis Tikhonov
Posted
Aug 06, 2021
10.26434/chemrxiv-2021-v74sm-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Racemization-free synthesis of dipeptide, amide and ester by oxalyl chloride and catalytic triphenylphosphine oxide

, Authors: Feng Ni, Ji-Wei Ren, Meng-Nan Tong, Yu-Fen Zhao
Posted
Aug 06, 2021
10.26434/chemrxiv-2021-gvm5c-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Porphyrin as a Versatile Visible-Light-Activatable Organic/Metal Hybrid Photoremovable Protecting Group

, Authors: Adiki Raja Sekhar, Youhei Chitose, Jiří Janoš, Sahar Israeli Dangoor, Andrea Ramundo, Ronit Satchi Fainaro, Petr Slavíček, Petr Klán, Roy Weinstain
Posted
Aug 06, 2021
10.26434/chemrxiv-2021-8s8mr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Geometry Optimization Speedup Through a Geodesic Approach to Internal Coordinates

, Authors: Eric Hermes, Khachik Sargsyan, Habib Najm, Judit Zádor
Posted
Aug 06, 2021
10.26434/chemrxiv-2021-r1dmp-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Maximizing TADF via Conformational Optimization

, Authors: Changhae Andrew Kim, Troy Van Voorhis
Posted
Aug 06, 2021
10.26434/chemrxiv-2021-x3p63-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine Learning Dynamic Correlation in Chemical Kinetics

, Authors: Changhae Andrew Kim, Nathan D. Ricke, Troy Van Voorhis
Posted
Aug 06, 2021
10.26434/chemrxiv-2021-bwcv6-v2
 
Category: Energy
,
Working Paper
, Title:

Cascaded energy landscape as a key driver for slow yet efficient charge separation with small energy offset in organic solar cells

, Authors: Shin-ichiro Natsuda, Toshiharu Saito, Rei Shirouchi, Yuji Sakamoto, Taiki Takeyama, Yasunari Tamai, Hideo Ohkita
Posted
Aug 06, 2021
10.26434/chemrxiv-2021-d6hz1-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantitative estimate of protein-protein interaction targeting drug-likeness

, Authors: Takatsugu Kosugi, Masahito Ohue
Posted
Aug 06, 2021
10.26434/chemrxiv-2021-psqq4-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Drug-target affinity prediction using applicability domain based on data density

, Authors: Shunya Sugita, Masahito Ohue
Posted
Aug 06, 2021
10.26434/chemrxiv-2021-hp2p9-v2
 
Category: Catalysis
,
Working Paper
, Title:

Revisiting the Key Optical and Electrical Characteristics in Reporting Photocatalysis of Semiconductors

, Authors: Dai-Phat Bui, Minh-Thuan Pham, Hong-Huy Tran, Thanh-Dat Nguyen, Minh Thi Cao, Van Viet Pham
Posted
Aug 06, 2021
10.26434/chemrxiv-2021-bs8xg-v2
 
Category: Materials Science
,
Working Paper
, Title:

Controlled self-assembly of modified aromatic amino acids

, Authors: Nidhi Gour, Vivekshinh Kshtriya, Bharti Koshti, Hanuman Narode, Soumick Naskar
Posted
Aug 06, 2021
10.26434/chemrxiv-2021-p7d0s-v2
 
Category: Materials Science
,
Working Paper
, Title:

Spreadability of Metal Powders for Laser-Powder Bed Fusion via Simple Image Processing Steps

, Authors: Cekdar Vakifahmetoglu, Beyza Hasdemir
Posted
Aug 06, 2021
10.26434/chemrxiv-2021-spjw4
 
Category: Catalysis
,
Working Paper
, Title:

Enantioselective Tertiary Electrophile (Hetero)Benzylation: Pd-Catalyzed Substitution of Isoprene Monoxide with Arylacetates

, Authors: Michael Doyle, Alexis Gabbey, Wesley McNutt, Rylan Lundgren
Posted
Aug 06, 2021
10.26434/chemrxiv-2021-24w75
 
Category: Materials Chemistry
,
Working Paper
, Title:

The Structure and Dynamics of the NaOH(aq):Gibbsite Interface

, Authors: Wei Liu, Maxime Pouvreau, Andrew Stack, Xiaoning Yang, Aurora Clark
Posted
Aug 06, 2021
10.26434/chemrxiv-2021-73q1m
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Non-Adiabatic Dynamics Simulations of a Light-Driven Molecular Motor in Solution

, Authors: Jin Wen, Sebastian Mai, Leticia Gonzalez
Posted
Aug 06, 2021
10.26434/chemrxiv-2021-z3jhf
 
Category: Physical Chemistry
,
Working Paper
, Title:

Don’t help them to bury the light. The interplay between intersystem crossing and hydrogen transfer in photoexcited curcumin revealed by state-hopping dynamics.

, Authors: Raul Losantos, Andreea Pasc, Antonio Monari
Posted
Aug 06, 2021
10.26434/chemrxiv-2021-313b1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Reproducible Untargeted Metabolomics Data Analysis Workflow for Exhaustive MS/MS Annotation

, Authors: Miao Yu, Georgia Dolios, Lauren Petrick
Posted
Aug 09, 2021
10.26434/chemrxiv-2021-fxw2c-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Development and Benchmarking of Open Force Field v1.0.0, the Parsley Small Molecule Force Field

, Authors: Yudong Qiu, Daniel Smith, Simon Boothroyd, Hyesu Jang, Jeffrey Wagner, Caitlin C. Bannan, Trevor Gokey, Victoria T. Lim, Chaya Stern, Andrea Rizzi, Xavier Lucas, Bryon Tjanaka, Michael R. Shirts, Michael Gilson, John Chodera, Christopher I. Bayly, David Mobley, Lee-Ping Wang
Posted
Aug 09, 2021
10.26434/chemrxiv-2021-l070l-v4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Comparing dimerization free energies and binding modes of small aromatic molecules with different force fields

, Authors: Ilias Patmanidis, Riccardo Alessandri, Alex H. de Vries, Siewert J. Marrink
Posted
Aug 09, 2021
10.26434/chemrxiv-2021-f9vp6-v2
 
Category: Chemical Education
,
Working Paper
, Title:

Virtual computational chemistry teaching laboratories – hands-on at a distance

, Authors: Rika Kobayashi, Theodorus P. M. Goumans, N. Ole Carstensen, Thomas M. Soini, Nicola Marzari, Iurii Timrov, Samuel Poncé, Edward B. Linscott, Christopher J. Sewell, Giovanni Pizzi, Francisco Ramirez, Marnik Bercx, Sebastiaan P. Huber, Carl S. Adorf, Leopold Talirz
Posted
Aug 09, 2021
10.26434/chemrxiv-2021-vsd4j-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

All-Red-Light Photoswitching of Indirubin Controlled by Supramolecular Interactions

, Authors: Stefan Thumser, Laura Köttner, Nadine Hoffmann, Peter Mayer, Henry Dube
Posted
Aug 09, 2021
10.26434/chemrxiv-2021-m1x3t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Efficient discovery of visible light-activated azoarene photoswitches with long half-lives using active search

, Authors: Fatemah Mukadum, Quan Nguyen, Daniel Adrion, Gabriel Appleby, Rui Chen, Haley Dang, Remco Chang, Roman Garnett, Steven Lopez
Posted
Aug 09, 2021
10.26434/chemrxiv-2021-w32rs
 
Category: Nanoscience
,
Working Paper
, Title:

A bispecific aptamer sensor towards T-cell leukemia detection in the tumor microenvironment

, Authors: Natalie Boykoff, Prabodhika Mallikaratchy, Jared Lenn, Lina Freage
Posted
Aug 09, 2021
10.26434/chemrxiv-2021-2hztc
 
Category: Catalysis
,
Working Paper
, Title:

Aluminium Mediated Isocyanide Insertion and Sequential Ring Opening Cyclization (SROC) Strategy: Synthesis of Azole Fused Benzimidazoquinazoline Skeletons

, Authors: anand H. Shinde, Nagarjuna Babu Venkata, Punith S., D. S. Sharada
Posted
Aug 09, 2021
10.26434/chemrxiv-2021-jb5m1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A mechanistic investigation of the Pd-catalyzed cross-coupling between N-tosylhydrazones and aryl halides

, Authors: Gilian Thomas, Kiera Ronda, Scott McIndoe
Posted
Aug 09, 2021
10.26434/chemrxiv-2021-q09gr
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ritter-Type Iodo(III)amidation of Unactivated Alkynes for the Stereoselective Synthesis of Multisubstituted Enamides

, Authors: Naohiko Yoshikai, Jinkui Chai, Wei Ding, Shingo Ito, Junliang Wu
Posted
Aug 09, 2021
10.26434/chemrxiv-2021-c2ftp
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Self-supervised Clustering of Mass Spectrometry Imaging Data Using Contrastive Learning

, Authors: Hang Hu, Jyothsna Padmakumar Bindu, Julia Laskin
Posted
Aug 09, 2021
10.26434/chemrxiv-2021-h05bk
 
Category: Catalysis
,
Working Paper
, Title:

Tuning diazonium modification of gold nanoparticles for fuel cell application

, Authors: Atieh Aghajani, Marie-Pierre Santoni, Peyman Mirzaei, Ahmed Mohamed, Mohamed CHEHIMI, Mohamed Jouini
Posted
Aug 09, 2021
10.26434/chemrxiv-2021-cmbr3
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Programmable Synthesis of Diverse Terpene Architectures from Phenols

, Authors: Farbod Salahi, Chengbo Yao, Jack Norton, Scott Snyder
Posted
Aug 09, 2021
10.26434/chemrxiv-2021-m5q24
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Synergetic effect of metal-organic framework UiO-66 and silver plasmonic nanoparticles on PET waste support in degradation of nerve agent simulant

, Authors: Oleg Semyonov, Dmitry Kogolev, Andrii Trelin, Mekhman Yusubov, Olga Guselnikova, Pavel Postnikov
Posted
Aug 09, 2021
10.26434/chemrxiv-2021-ft3lc
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

α-Diimine Synthesis via Titanium-Mediated Multicomponent Diimination of Alkynes with C-Nitrosos

, Authors: Connor Frye, Dominic Egger, Errikos Kounalis, Adam Pearce, Yukun Cheng, Ian Tonks
Posted
Aug 09, 2021
10.26434/chemrxiv-2021-dmdqr
 
Category: Catalysis
,
Working Paper
, Title:

Migration of Zeolite-Encapsulated Pt and Au Under Reducing Atmospheres

, Authors: Dianwei Hou, Christopher Heard
Posted
Aug 09, 2021
10.26434/chemrxiv-2021-d6s5c-v2
 
Category: Catalysis
,
Working Paper
, Title:

Using Graphene Encapsulated Ni and Pd Catalysts with Solvent Effect to Achieve Highly Chemo-Selective Hydrogenation of 4-Nitrostyrene to Different Products

, Authors: Jianguo Liu, Jiangmin Sun, Shanshan Lin, Longlong Ma
Posted
Aug 10, 2021
10.26434/chemrxiv-2021-687lb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Empirical optimization of molecular simulation force fields by Bayesian inference

, Authors: Jürgen Köfinger, Gerhard Hummer
Posted
Aug 10, 2021
10.26434/chemrxiv-2021-tsbj3-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Automated analysis of microplastics based on vibrational spectroscopy: Are we measuring the same metrics?

, Authors: Mingtan Dong, Zhenbing She, Xiong Xiong, Zejiao Luo
Posted
Aug 10, 2021
10.26434/chemrxiv-2021-hqr34-v3
 
Category: Nanoscience
,
Working Paper
, Title:

Radiative Contributions Dominate Plasmon Broadening for Post-Transition Metals in the Ultraviolet

, Authors: Maria Fonseca Guzman, Michael Ross
Posted
Aug 10, 2021
10.26434/chemrxiv-2021-pk3k7-v5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Bonding character, electron delocalization, and aromaticity of cyclo[18]carbon (C18) precursors, C18-(CO)n (n = 6, 4, and 2): Focusing on the effect of -CO groups

, Authors: Xia Wang, Zeyu Liu, Xiufen Yan, Tian Lu, Weiwei Xiong
Posted
Aug 10, 2021
10.26434/chemrxiv-2021-01pw7-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

An Explosophore-Based Approach Towards the Prediction of Energetic Material Sensitivity Properties

, Authors: Jonas Rein, Jonathan M. Meinhardt, Julie L. Hofstra Wahlman, Matthew S. Sigman, Song Lin
Posted
Aug 10, 2021
10.26434/chemrxiv-2021-16f6w-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Using Constrained Density Functional Theory to Track Proton Transfers and to Sample Their Associated Free Energy Surface

, Authors: Gregory Voth, Chenghan Li
Posted
Aug 10, 2021
10.26434/chemrxiv-2021-qkzn7-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

From Theory to Experiment: Transformer-Based Generation Enables Rapid Discovery of Novel Reactions

, Authors: Xinqiao Wang, Chuansheng Yao, Yun Zhang, Jiahui Yu, Haoran Qiao, Chengyun Zhang, Yejian Wu, Renren Bai, Hongliang Duan
Posted
Aug 10, 2021
10.26434/chemrxiv-2021-c192z-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Hybrid Computational-Experimental Data-Driven Design of Self-Assembling Pi-Conjugated Peptides

, Authors: Kirill Shmilovich, Sayak Panda, Anna Stouffer, John Tovar, Andrew Ferguson
Posted
Aug 10, 2021
10.26434/chemrxiv-2021-l42ch
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational study of electron transport in [FeFe] hydrogenase enzymes

, Authors: Rakesh Puthenkalathil, Bernd Ensing
Posted
Aug 10, 2021
10.26434/chemrxiv-2021-2vqgs
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Bioinspired Threonine-based Antifreeze Protein Mimic with Potent Ice Recrystallization Inhibition Activity

, Authors: Elizabeth Delesky, Luis Garcia, Aparna Lobo, Jaqueline Wallat, Garret Miyake, Wil Srubar III
Posted
Aug 10, 2021
10.26434/chemrxiv-2021-h9v9p
 
Category: Energy
,
Working Paper
, Title:

LT-LiMn0.5Ni0.5O2: A Unique Co-Free Cathode for High Energy Li-Ion Cells

, Authors: Boyu Shi, Jihyeon Gim, Linze Li, Chongmin Wang, Anh Vu, Jason Croy, Michael Thackeray, Eungje Lee
Posted
Aug 10, 2021
10.26434/chemrxiv-2021-pjq7f
 
Category: Physical Chemistry
,
Working Paper
, Title:

High Resolution Photoelectron Spectroscopy of Vibrationally Excited OHˉ

, Authors: Marty DeWitt, Mark Babin, Daniel Neumark
Posted
Aug 10, 2021
10.26434/chemrxiv-2021-kjh23-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Engineered Substrates Reveal Species-Specific Inorganic Cues for Coral Larval Settlement

, Authors: Mark A. Levenstein, Kristen L. Marhaver, Zachary A. Quinlan, Haley M. Tholen, Lucas Tichy, Joaquín Yus, Ian Lightcap, Linda Wegley Kelly, Gabriel Juarez, Mark J. A. Vermeij, Amy J. Wagoner Johnson
Posted
Aug 10, 2021
10.26434/chemrxiv-2021-r1gxj
 
Category: Energy
,
Working Paper
, Title:

Electrochemical Regeneration of Anthraquinones for Lifetime Extension in Flow Batteries

, Authors: Yan Jing, Evan Wenbo Zhao, Marc-Antoni Goulet, Meisam Bahari, Eric Fell, Shijian Jin, Ali Davoodi, Erlendur Jónsson, Min Wu, Clare Grey, Roy Gordon, Michael Aziz
Posted
Aug 10, 2021
10.26434/chemrxiv-2021-x05x1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Molecular Dynamics Simulations of the Breathing Phase Transition of MOF Nanocrystallites II: Explicitly Modeling the Pressure Medium

, Authors: Larissa Schaper, Julian Keupp, Rochus Schmid
Posted
Aug 10, 2021
10.26434/chemrxiv-2021-zsf8s
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cu(II) Catalyzed Unsymmetrical Di-oxidation of gem-Difluoroalkenes to Generate α,α-Difluorinated-α-Phenoxyketones, an Unstudied Substructure

, Authors: Suvajit Koley, Kaylee Cayton, Gisela Gonzalez-Montiel, M. Ramu Yadav, Douglas Orsi, Paul H-Y Cheong, Ryan Altman
Posted
Aug 10, 2021
10.26434/chemrxiv-2021-w4mv5
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

How two molecules self-assemble and what accelerates their assembly

, Authors: Yuan-Ping Pang
Posted
Aug 10, 2021
10.26434/chemrxiv-2021-vkkl4
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Direct Seawater Electrolysis via Synergistic Acidification by Inorganic Precipitation and Proton Flux from Bipolar Membrane

, Authors: Ji-Hyung Han, Eunjin Jwa, Hongjun Lee, Eun Joong Kim, Joo-Youn Nam, Kyo Sik Hwang, Namjo Jeong, Jiyeon Choi, Hanki Kim, Youn-Cheul Jeung, Taek Dong Chung
Posted
Aug 10, 2021
10.26434/chemrxiv-2021-755dj
 
Category: Materials Chemistry
,
Working Paper
, Title:

Hot Exciplexes in U-Shaped TADF Molecules with Emission from Locally Excited States

, Authors: A. Lennart Schleper, Kenichi Goushi, Christoph Bannwarth, Bastian Haehnle, Philipp Welscher, Chihaya Adachi, Alexander Kuehne
Posted
Aug 11, 2021
10.26434/chemrxiv-2021-9q8zf-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Frank-van der Merwe Growth in Bilayer Graphene

, Authors: Haozhe Wang, Zhenpeng Yao, Gang Seob Jung, Qichen Song, Marek Hempel, Tomas Palacios, Gang Chen, Markus J. Buehler, Alan Aspuru-Guzik, Jing Kong
Posted
Aug 11, 2021
10.26434/chemrxiv-2021-zgpzd-v2
 
Category: Catalysis
,
Working Paper
, Title:

Studies of Catalyst-Controlled Regioselective Acetalization and Its Application to Single-Pot Synthesis of Differentially Protected Saccharides.

, Authors: Sibin Wang, Oleksii Zhelavskyi, Jeonghyo Lee, Alonso J. Arguelles, Yaroslav Khomutnyk, Enoch A. Mensah, Hao Guo, Rami Hourani, Paul M. Zimmerman, Pavel Nagorny
Posted
Aug 11, 2021
10.26434/chemrxiv-2021-t98xh-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Potential SARS-CoV-2 Nonstructural Protein 15 (NSP15) Inhibitors: Repurposing FDA-Approved Drugs

, Authors: Jason Tang, Igor Tsigelny, Jerry Greenberg, Mark Miller, Valentina Kouznetsova
Posted
Aug 11, 2021
10.26434/chemrxiv-2021-ht9sx
 
Category: Materials Science
,
Working Paper
, Title:

Two-dimensional Graphitic Metal Carbides: A New Class of Atomically Thin Carbon-based Crystals

, Authors: Kah-Meng Yam, Yongjie Zhang, Na Guo, Hui Deng, Chun Zhang
Posted
Aug 11, 2021
10.26434/chemrxiv-2021-mk3r6
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Viscose-derived activated carbons fibers as highly efficient adsorbents for dimethoate removal from water

, Authors: Ana Jocic, Stefan Breitenbach, Danica Bajuk-Bogdanović, Igor Pašti, Christoph Unterweger, Christian Fürst, Tamara Lazarević-Pašti
Posted
Aug 11, 2021
10.26434/chemrxiv-2021-s1dtc
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Unbinding of hACE2 and Inhibitors from the Receptor Binding Domain of SARS-CoV-2 Spike Protein

, Authors: Lokpati Mishra, Tusar Bandyopadhyay
Posted
Aug 11, 2021
10.26434/chemrxiv-2021-8ct2v
 
Category: Catalysis
,
Working Paper
, Title:

Hydroboration of terminal alkenes and trans-1,2-diboration of terminal alkynes catalyzed by a Mn(I) alkyl complex

, Authors: Stefan Weber, Daniel Zobernig, Berthold Stöger, Luis Veiros, Karl Kirchner
Posted
Aug 11, 2021
10.26434/chemrxiv-2021-vcbs9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Impact of warhead modulations on the covalent inhibition of SARS-CoV-2 Mpro explored by QM/MM simulations

, Authors: Sergio Marti, Kemel Arafet, Alessio Lodola, Adrian Mulholland, Katarzyna Swiderek, Vicent Moliner
Posted
Aug 11, 2021
10.26434/chemrxiv-2021-590p0
 
Category: Organic Chemistry
,
Working Paper
, Title:

Studies on the Synthesis of Perfluoroaryl Sulfides and their Application in Desulfurative Nickel-Catalyzed Reductive Cross-Coupling

, Authors: Shao-Chi Lee, Che-Ming Hsu, Hsin Kao, Li-Yun Li, Zong-Nan Tsai, Yong-Ting Tsao, Yu-Ling Hsu, Shinje Miñoza, Cheng-chau Chiu, Hsuan-Hung Liao
Posted
Aug 11, 2021
10.26434/chemrxiv-2021-fdd2c
 
Category: Materials Science
,
Working Paper
, Title:

Investigating the Impact of Solid-Electrolyte Interface on Dendrite Formation: A Case Study Based on Zinc Metal Electrodes

, Authors: Darrell Gregory, Collin Britten, Keisha Walters, Ömer Özgür Çapraz
Posted
Aug 11, 2021
10.26434/chemrxiv-2021-wpjjk
 
Category: Polymer Science
,
Working Paper
, Title:

Biodegradable Polyimidazole Particles as Contrast Agents produced by Direct Arylation Polymerization

, Authors: Felicitas Jansen, Philipp Schuster, Markus Lamla, Christian Trautwein, Alexander Kühne
Posted
Aug 11, 2021
10.26434/chemrxiv-2021-qt38v
 
Category: Physical Chemistry
,
Working Paper
, Title:

Resonantly-Enhanced Difference-Frequency Generation in the Core X-ray Absorption of Molecules

, Authors: Carles Serrat
Posted
Aug 11, 2021
10.26434/chemrxiv-2021-snbn0
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Off-target profiling of tofacitinib and baricitinib by machine learning: a focus on thrombosis and viral infection.

, Authors: Maria Luisa Faquetti, Francesca Grisoni, Petra Schneider, Gisbert Schneider, Andrea Burden
Posted
Aug 11, 2021
10.26434/chemrxiv-2021-p56dh
 
Category: Catalysis
,
Working Paper
, Title:

Stereoconvergent and -divergent Synthesis of Tetrasubstituted Alkenes by Nickel-Catalyzed Cross-Couplings

, Authors: Daniel Zell, Cian Kingston, Janis Jermaks, Sleight Smith, Natalie Seeger, Jana Wassmer, Lauren Sirois, Chong Han, Haiming Zhang, Matthew Sigman, Francis Gosselin
Posted
Aug 11, 2021
10.26434/chemrxiv-2021-sb0fn
 
Category: Materials Chemistry
,
Working Paper
, Title:

Photodeposited polyamorphous CuOx hole-transport layers in organic photovoltaics

, Authors: Nicholas Randell, Renaud Miclette Lamarche, Francesco Tintori, Roman Chernikov, Gregory Welch, Simon Trudel
Posted
Aug 11, 2021
10.26434/chemrxiv-2021-25t0l
 
Category: Organic Chemistry
,
Working Paper
, Title:

Diazaborines Resist H2O2-Mediated Oxidation But React Rapidly with Peroxynitrite in Aqueous Buffer

, Authors: Jack G. Haggett, Gun Su Han, Angela R. Moser, Dylan Domaille
Posted
Aug 11, 2021
10.26434/chemrxiv-2021-l9zsv
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Computational investigation on natural quinazoline alkaloids as potential inhibitors of the main protease (Mpro) of SARS_CoV_2

, Authors: Deb Ranjan Banerjee, Abhisek Jana, Tarun Roy, Sarbajit Layek, Subhash Ghosal
Posted
Aug 12, 2021
10.26434/chemrxiv-2021-4bkvh
 
Category: Physical Chemistry
,
Working Paper
, Title:

Nuclear Singlet Relaxation by Chemical Exchange

, Authors: Christian Bengs, Laurynas Dagys, Gamal Moustafa, James Whipham, Mohamed Sabba, Alexey Kiryutin, Konstantin Ivanov, Malcolm Levitt
Posted
Aug 12, 2021
10.26434/chemrxiv-2021-vlbbj
 
Category: Physical Chemistry
,
Working Paper
, Title:

Cross-⍺/β Polymorphism of PSMα3 Fibrils

, Authors: Olivia Cracchiolo, Dean Edun, Vincent Betti, Jacob Goldberg, Arnaldo Serrano
Posted
Aug 12, 2021
10.26434/chemrxiv-2021-3bllg-v3
 
Category: Polymer Science
,
Working Paper
, Title:

Weldable and Closed-loop Recyclable Monolithic Dynamic Covalent Polymer Aerogels

, Authors: Xinhai Zhang, Jun Zhao, Kai Liu, Guangfeng Li, Dong Zhao, Zhaoming Zhao, Junjun Wan, Xue Yang, Ruixue Bai, Yongming Wang, Wei Zhang, Xuzhou Yan
Posted
Aug 12, 2021
10.26434/chemrxiv-2021-gxp40-v2
 
Category: Materials Science
,
Working Paper
, Title:

Characterisation of the Boson Peak from the Glass into the Liquid

, Authors: Andrew Farrell, Mario González Jiménez, Nikita Tukachev, David A. Turton, Ben A. Russell, Sarah Guinane, Hans Martin Senn, Klaas Wynne
Posted
Aug 12, 2021
10.26434/chemrxiv-2021-24dct-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

SuFEx-Enabled, Chemoselective Synthesis of Triflates, Triflamides and Triflimidates

, Authors: Bing-Yu Li, Lauren Voets, Ruben Van Lommel, Fien Hoppenbrouwers, Mercedes Alonso, Steven H. L. Verhelst, Wim M. De Borggraeve, Joachim Demaerel
Posted
Aug 12, 2021
10.26434/chemrxiv-2021-8wr8x
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Spectral Fingerprint of Excited-State Energy Transfer in Dendrimers through Polarization-Sensitive Transient-Absorption Pump-Probe Signals: On-the-Fly Nonadiabatic Dynamics Simulations

, Authors: Deping Hu, Jiawei Peng, Lipeng Chen, Maxim Gelin, Zhenggang Lan
Posted
Aug 12, 2021
10.26434/chemrxiv-2021-97fr1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Structural Dynamics and Thermal Transport in Bismuth Chalcogenide Alloys

, Authors: Jiayi Cen, Ioanna Pallikara, Jonathan Skelton
Posted
Aug 12, 2021
10.26434/chemrxiv-2021-8487n
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Two-Step Baro-Mechanical Cycle for Repeated Activation and Deactivation of Mechanophores

, Authors: Sourabh Kumar, Felix Zeller, Tim Stauch
Posted
Aug 12, 2021
10.26434/chemrxiv-2021-kvnw6
 
Category: Energy
,
Working Paper
, Title:

Effects of lateral-chain thiophene fluorination on morphology and charge transport of BDT-T based small molecule donors: A study with multiscale simulations

, Authors: Chunlin Xu, Chuang Yao, Shaohui Zheng
Posted
Aug 12, 2021
10.26434/chemrxiv-2021-hrmlj
 
Category: Catalysis
,
Working Paper
, Title:

Supramolecular Catalysis of a Catalysis-Resistant Diels-Alder Reaction: Rapid Dimerization of Cyclopentadiene inside Cucurbit[7]uril

, Authors: Foad Tehrani, Khaleel Assaf, Robert Hein, Thomas Nugent, Werner Nau
Posted
Aug 12, 2021
10.26434/chemrxiv-2021-k8b06
 
Category: Organic Chemistry
,
Working Paper
, Title:

Radical–Anion Coupling Through Reagent Design: Hydroxylation of Aryl Halides

, Authors: Andrew J. Greener, Patrycja Ubysz, Will Owens-Ward, George Smith, Adrian C. Whitwood, Michael J. James
Posted
Aug 12, 2021
10.26434/chemrxiv-2021-szmqs
 
Category: Catalysis
,
Working Paper
, Title:

A Study in Red: The Overlooked Role of Azo-Moieties in Polymeric Carbon Nitride Photocatalysts with Strongly Extended Optical Absorption

, Authors: Dariusz Mitoraj, Igor Krivtsov, Chunyu Li, Ashwene Rajagopal, Changbin Im, Christiane Adler, Kerstin Köble, Olena Khainakova, Julian Hniopek, Christof Neumann, Andrey Turchanin, Ivan da Silva, Michael Schmitt, Robert Leiter, Tibor Lehnert, Jürgen Popp, Ute Kaiser, Timo Jacob, Carsten Streb, Benjamin Dietzek, Radim Beranek
Posted
Aug 12, 2021
10.26434/chemrxiv-2021-ffx98
 
Category: Physical Chemistry
,
Working Paper
, Title:

Nanoparticle–Size–Dependent Singlet Fission and Exciton Dynamics in Amorphous TIPS-Pentacene

, Authors: Rohan Hudson, Alexandra Stuart, Jessica de la Perrelle, David Huang, Tak W. Kee
Posted
Aug 12, 2021
10.26434/chemrxiv-2021-rznlz
 
Category: Catalysis
,
Working Paper
, Title:

Mechanism of Ammonia Oxidation to Dinitrogen, Nitrite, and Nitrate on 𝛽-Ni(OH)2 from First-Principles Simulations

, Authors: Rachelle M. Choueiri, Stephen W. Tatarchuk, Anna Klinkova, Leanne D. Chen
Posted
Aug 12, 2021
10.26434/chemrxiv-2021-7z76q
 
Category: Organic Chemistry
,
Working Paper
, Title:

Selective degradation of styrene-contained plastics catalyzed by iron under visible light

, Authors: Miao Wang, Jinglan Wen, Yahao Huang, Peng Hu
Posted
Aug 12, 2021
10.26434/chemrxiv-2021-mczbs
 
Category: Materials Science
,
Working Paper
, Title:

ZIF-C as non-viral delivery system for CRISPR/Cas9 mediated hTERT knockdown in cancer cells

, Authors: Suneela Pyreddy, Arpita Poddar, Francesco Carraro, Shakil Ahmed Polash, Chaitali Dekiwadia, Zeyad Nasa, Srinivasa Reddy Telukutla, Paolo Falcaro, Ravi Shukla
Posted
Aug 12, 2021
10.26434/chemrxiv-2021-d3dr8
 
Category: Materials Science
,
Working Paper
, Title:

Targeted positioning of quantum dots inside 3D silicon photonic crystals revealed by synchrotron X-ray fluorescence tomography

, Authors: Andreas S. Schulz, Cornelis A. M. Harteveld, G. Julius Vancso, Jurriaan Huskens, Peter Cloetens, Willem L. Vos
Posted
Aug 12, 2021
10.26434/chemrxiv-2021-sbpbk
 
Category: Polymer Science
,
Working Paper
, Title:

Chain-Growth SuFEx Polycondensation: Molecular Weight Control and Synthesis of Degradable Polysulfates

, Authors: Hyunseok Kim, Jiayu Zhao, Jinhye Bae, Liana M. Klivansky, Eric Dailing, Yi Liu, John R. Cappiello, K. Barry Sharpless, Peng Wu
Posted
Aug 12, 2021
10.26434/chemrxiv-2021-3qs25-v2
 
Category: Catalysis
,
Working Paper
, Title:

Lewis acid-mediated Suzuki–Miyaura Cross-Coupling Reaction

, Authors: Takashi Niwa, Yuta Uetake, Motoyuki Isoda, Tadashi Takimoto, Miki Nakaoka, Daisuke Hashizume, Hidehiro Sakurai, Takamitsu Hosoya
Posted
Aug 13, 2021
10.26434/chemrxiv-2021-kmfr5-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Modeling Spectral Tuning in Red Fluorescent Proteins Using the Dipole Moment Variation upon Excitation

, Authors: Maria Khrenova, Fedor Mulashkin, Alexander Nemukhin
Posted
Aug 13, 2021
10.26434/chemrxiv-2021-b1rdn
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Watching Paint Dry: I/VOC Emissions from Architectural Coatings and their Impact on SOA Formation

, Authors: Rebecca Tanzer-Gruener, Liam Dugan, Mark Bier, Allen Robinson, Albert Presto
Posted
Aug 13, 2021
10.26434/chemrxiv-2021-dff7z
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Aliovalent doping response and impact on ionic conductivity in the antiperovskite solid electrolyte Li3OCl

, Authors: Alex Squires, Jacob M. Dean, Benjamin J. Morgan
Posted
Aug 13, 2021
10.26434/chemrxiv-2021-hzrls
 
Category: Catalysis
,
Working Paper
, Title:

Design and Application of a Screening Set for Monophosphine Lig-ands in Metal Catalysis

, Authors: Tobias Gensch, Sleight Smith, Thomas Colacot, Yam Timsina, Guolin Xu, Ben Glasspoole, Matthew Sigman
Posted
Aug 13, 2021
10.26434/chemrxiv-2021-fgm7v
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Unified Strategy to Access Trans-Syn-Fused Drimane Meroterpe-noids: Chemoenzymatic Total Syntheses of Polysin, N-Acetyl-Polyveoline and the Chrodrimanins

, Authors: Fuzhuo Li, Hans Renata
Posted
Aug 13, 2021
10.26434/chemrxiv-2021-2s4hl
 
Category: Organic Chemistry
,
Working Paper
, Title:

Facile and Divergent Optimization of Chromazonarol Enabled the Identification of Simplified Drimane Meroterpenoids as Novel Pharmaceutical Leads

, Authors: Xia Wang, Nvdan Hu, Wenlong Kong, Baoan Song, Shengkun Li
Posted
Aug 13, 2021
10.26434/chemrxiv-2021-6rqb2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Host-Guest Interactions in C2H2/CO2 Discriminative Covalent Organic Framework Probed by Solid-State NMR

, Authors: Weiming Jiang, Ping Wang, Ken-ichi Otake, Susumu Kitagawa, Yasuto Noda, Kazuyuki Takeda, Kiyonori Takegoshi
Posted
Aug 13, 2021
10.26434/chemrxiv-2021-1drg9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Non-injective gas sensor arrays: identifying undetectable composition changes

, Authors: Nickolas Gantzler, Adrian Henle, Praveen Thallapally, Xiaoli Fern, Cory Simon
Posted
Aug 16, 2021
10.26434/chemrxiv-2021-d8f3f-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Insight into subsurface adsorption derived from a lattice-gas model of atomic oxygen on Ag(111)

, Authors: Carson Mize, Sara Isbill, Sharani Roy
Posted
Aug 16, 2021
10.26434/chemrxiv-2021-kc81w-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Controlled aggregation properties of modified single amino acids

, Authors: Nidhi Gour, Bharti Koshti, Soumick Naskar, Vivekshinh Kshtriya, Hanuman Narode
Posted
Aug 16, 2021
10.26434/chemrxiv-2021-p8gds
 
Category: Materials Chemistry
,
Working Paper
, Title:

‘Cookies on a tray’: Superselective Hierarchical Microstructured Poly(L-lactide) Surface As a Decoy For Cells

, Authors: Bartłomiej Kryszak, Konrad Szustakiewicz, Paulina Dzienny, Adam Junka, Justyna Paleczny, Patrycja Szymczyk-Ziółkowska, Viktoria Hoppe, Michał Grzymajło, Arkadiusz Antończak
Posted
Aug 16, 2021
10.26434/chemrxiv-2021-c3zxp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

QM/MM study of proton transport process in [FeFe] hydrogenase enzyme

, Authors: Rakesh Puthenkalathil, Bernd Ensing
Posted
Aug 16, 2021
10.26434/chemrxiv-2021-f2r25
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Lewis Acid-Promoted Oxidative Addition at a [Ni0(diphosphine)2] Complex: The Critical Role of a Secondary Coordination Sphere

, Authors: Joseph Zurakowski, Brady Austen, Maeve Dufour, David Nelson, Marcus Drover
Posted
Aug 16, 2021
10.26434/chemrxiv-2021-t8p0f
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Pb-oxo Interactions in Uranyl Hybrid Materials: a Combined Experimental and Computational Analysis of Bonding and Spectroscopic Properties

, Authors: Dominique M. Brager, Aaron D. Nicholas, Mark H. Schofield, Christopher L. Cahill
Posted
Aug 16, 2021
10.26434/chemrxiv-2021-d1f05
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Making it rain: cloud-based molecular simulations for everyone

, Authors: Pablo Ricardo Arantes, Marcelo Depólo Polêto, Conrado Pedebos, Rodrigo Ligabue-Braun
Posted
Aug 16, 2021
10.26434/chemrxiv-2021-9f2m5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electrochemistry Enabled Selective Vicinal Fluorosulfenylation and Fluorosulfoxidation of Alkenes

, Authors: Yi Yu, Yi-Min Jiang, Shao-Fen Wu, Zhaojiang Shi, Jin-Nan Wu, Yaofeng Yuan, Ke-Yin Ye
Posted
Aug 16, 2021
10.26434/chemrxiv-2021-bpgxh
 
Category: Physical Chemistry
,
Working Paper
, Title:

Choosing the right molecular machine learning potential

, Authors: Max Pinheiro Jr, Fuchun Ge, Nicolas Ferré, Pavlo O. Dral, Mario Barbatti
Posted
Aug 16, 2021
10.26434/chemrxiv-2021-txl5t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Natural reaction orbitals

, Authors: Suichi Ebisawa, Msatoshi Hasebe, Takuro Tsutsumi, Takao Tsuneda, Tetsuya Taketsugu
Posted
Aug 16, 2021
10.26434/chemrxiv-2021-l5pck
 
Category: Catalysis
,
Working Paper
, Title:

Graphene Encapsulated Ni@N/C Catalyst for Highly Selec- tive Semi-hydrogenation of Terminal Alkynes

, Authors: Jianguo liu, Jiangmin Sun, Shanshan Lin, Longlong Ma
Posted
Aug 16, 2021
10.26434/chemrxiv-2021-c3kcp
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic Resonance Theory: Negative Dynamic Surfaces for Programmable Catalysts

, Authors: Sallye Gathmann, M. Alexander Ardagh, Paul Dauenhauer
Posted
Aug 17, 2021
10.26434/chemrxiv-2021-swdld
 
Category: Materials Chemistry
,
Working Paper
, Title:

Effect of Silicone Coating on Atomic Oxygen Reactivity with Carbon Fiber Preform and Phenolic Impregnated Carbon Ablator

, Authors: David Chen, Chenbiao Xu, Timothy Minton
Posted
Aug 17, 2021
10.26434/chemrxiv-2021-bqtm9
 
Category: Organic Chemistry
,
Working Paper
, Title:

Room temperature hydrolysis of benzamidines and benzamidiniums in weakly basic water

, Authors: Lijuan Yu, Duncan Cullen, Mahbod Morshedi, Michelle Coote, Nicholas White
Posted
Aug 17, 2021
10.26434/chemrxiv-2021-rw953
 
Category: Materials Chemistry
,
Working Paper
, Title:

Assembling Native Elementary Cellulose Nanofibrils via a Reversible and Regioselective Surface Functionalization

, Authors: Marco Beaumont, Blaise L. Tardy, Guillermo Reyes, Tetyana V. Koso, Elisabeth Schaubmayr, Paul Jusner, Alistair W. T. King, RAYMOND DAGASTINE, Antje Potthast, Orlando J. Rojas, Thomas Rosenau
Posted
Aug 17, 2021
10.26434/chemrxiv-2021-3qhbh-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

A 47-year-old misunderstanding: Indomethacin Polymorph δ revealed to be two plastically bendable crystal forms by 3D electron diffraction

, Authors: Molly Lightowler, Shuting Li, Xiao Ou, Xiaodong Zou, Ming Lu, Hongyi Xu
Posted
Aug 17, 2021
10.26434/chemrxiv-2021-s9fhf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Multiscale Modeling of Electronic Spectra Including Nuclear Quantum Effects

, Authors: Péter Fehér, Ádám Madarász, András Stirling
Posted
Aug 17, 2021
10.26434/chemrxiv-2021-dptv4-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

TD-DMRG coupled with n-mode representation potentials for the excited state radiationless decay rate: formalism and application to azulene

, Authors: Jiajun Ren, Yuanheng Wang, Weitang Li, Tong Jiang, Zhigang Shuai
Posted
Aug 17, 2021
10.26434/chemrxiv-2021-tnngb
 
Category: Catalysis
,
Working Paper
, Title:

Study on the structure vs activity of designed non-precious metal electrocatalysts for CO2 conversion

, Authors: Tingke Rao, Wangchao Yuan, Nivetha Jeyachandran, Azeem Ghulam Nabi, Devis Di Tommaso, Cristina Giordano
Posted
Aug 17, 2021
10.26434/chemrxiv-2021-5prsn
 
Category: Analytical Chemistry
,
Working Paper
, Title:

De novo Sequencing and Native Mass Spectrometry Reveals Hetero-Association of Dirigent Protein Homologs and Potential Interacting Proteins in Forsythia × intermedia

, Authors: Mowei Zhou, Joseph Laureanti, Callum Bell, Mi Kwon, Qingyan Meng, Irina Novikova, Dennis Thomas, Carrie Nicora, Ryan Sontag, Diana Bedgar, Isabelle O’Bryon, Eric Merkley, Bojana Ginovska, John Cort, Laurence Davin, Norman Lewis
Posted
Aug 17, 2021
10.26434/chemrxiv-2021-s5qp7
 
Category: Organic Chemistry
,
Working Paper
, Title:

Three-Component Coupling of Acyl Fluorides, Silyl Enol Ethers, and Alkynes by P(III)/P(V) Catalysis

, Authors: Mamoru Tobisu, Hayato Fujimoto, Momoka Kusano, Takuya Kodama
Posted
Aug 17, 2021
10.26434/chemrxiv-2021-dmdhk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Self-assembled Structures Formed by Fmoc modified aliphatic amino acids

, Authors: Nidhi Gour, Bharti Koshti, Soumick Naskar, Vivekshinh Kshtriya, Hanuman Narode
Posted
Aug 17, 2021
10.26434/chemrxiv-2021-2930x
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular docking and ADMET based study to identify potential phytochemical inhibitors for papain-like protease of SARS-CoV-2

, Authors: Padmika Wadanambi, Uthpali Mannapperuma, Nimanthi Jayathilaka
Posted
Aug 17, 2021
10.26434/chemrxiv-2021-5j78t
 
Category: Polymer Science
,
Working Paper
, Title:

Effects of molecular design parameters on plasticizer performance in poly(vinyl chloride): a comprehensive molecular simulation study

, Authors: Dongyang Li, Kushal Panchal, Naveen Kumar Vasudevan, Roozbeh Mafi, Li Xi
Posted
Aug 18, 2021
10.26434/chemrxiv-2021-4j8z6
 
Category: Chemical Education
,
Working Paper
, Title:

Organic Lecture: Teaching the Fluidity of Covalent Bonds

, Authors: Douglass Taber
Posted
Aug 18, 2021
10.26434/chemrxiv-2021-2vwc1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Screening Of Zinc Database Against Streptococcal Cysteine Protease Enzyme For Identification Of Novel Group A Streptococcus Inhibitors

, Authors: Ratul Bhowmik, Ranajit Nath, Ratna Roy
Posted
Aug 18, 2021
10.26434/chemrxiv-2021-jwlbz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Rational design of Two-dimensional Binary Polymers from Hetero Triangulenes for Photocatalytic Water Splitting

, Authors: Zhenpei Zhou, Maximilian Springer, Weixiang Geng, Xinyue Zhu, Tianchun Li, Manman Li, Yu Jing, Thomas Heine
Posted
Aug 18, 2021
10.26434/chemrxiv-2021-1w08t
 
Category: Materials Science
,
Working Paper
, Title:

Polymorphism, Structure, and Nucleation of Cholesterol.H2O at Aqueous Interfaces and in Pathological Media: Revisited from a Computational Perspective

, Authors: Margarita Shepelenko, Anna Hirsch, Neta Varsano, Lia Addadi, Leeor Kronik, Leslie Leiserowitz
Posted
Aug 18, 2021
10.26434/chemrxiv-2021-qbw1t-v2
 
Category: Catalysis
,
Working Paper
, Title:

Boosting Palladium Catalyzed Aryl–Nitro Bond Activation Reaction by Understanding the Electronic, Electrostatic and Polarization Effect: A Computational Study from Basic Understanding to Ligand Design

, Authors: Yumiao Ma, Zhaohong Wang
Posted
Aug 18, 2021
10.26434/chemrxiv-2021-12p4x-v2
 
Category: Energy
,
Working Paper
, Title:

Short and Long-Range Electron Transfer Compete to Determine Free-Charge Yield in Organic Semiconductors

, Authors: Joshua M. Carr, Taylor G. Allen, Bryon W. Larson, Iryna G. Davydenko, Raghunath R. Dasari, Stephen Barlow, Seth R. Marder, Obadiah G. Reid, Garry Rumbles
Posted
Aug 18, 2021
10.26434/chemrxiv-2021-mmvwx-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Iron Catalyzed C-C Single Bond Cleavage of Alcohols

, Authors: Wei Liu, Qiang Wu, Miao Wang, Yahao Huang, Peng Hu
Posted
Aug 18, 2021
10.26434/chemrxiv-2021-85brt-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Effect of Mono-Vacant Defects on the Adsorption Properties of Deep Eutectic Solvents onto Hexagonal Boron-Nitride Nanoflakes

, Authors: Mehdi Shakourian-Fard, S. Maryamdokht Taimoory, Hamid Reza Ghenaatian, Ganesh Kamath, John Trant
Posted
Aug 19, 2021
10.26434/chemrxiv-2021-2h7x5
 
Category: Energy
,
Working Paper
, Title:

Towards reliable three-electrode cells for lithium–sulfur batteries

, Authors: Yu-Chuan Chien, Daniel Brandell, Matthew J. Lacey
Posted
Aug 19, 2021
10.26434/chemrxiv-2021-gznvz
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Phenanthridine by Palladium Catalyzed Suzuki Coupling and Condensation Reaction

, Authors: Jayanta Kumar Ray, Suvendu Dhara
Posted
Aug 19, 2021
10.26434/chemrxiv-2021-vcj33
 
Category: Catalysis
,
Working Paper
, Title:

Transfer C-H Borylation of Alkenes under Rh(I)-Catalysis: In-sight into the Mechanism, Selectivity-Control & Synthetic Capacity

, Authors: Pawel Dydio, Lukas Veth, Hanusch Grab, Sebastian Martinez, Cyril Antheaume
Posted
Aug 19, 2021
10.26434/chemrxiv-2021-0qqwv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

In Silico Discovery of Multistep Chemistry Initiated by a Conical Intersection: The Challenging Case of Donor Acceptor Stenhouse Adducts

, Authors: David M. Sanchez, Umberto Raucci, Todd J. Martínez
Posted
Aug 19, 2021
10.26434/chemrxiv-2021-g8vm4
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Cooperative C-O Bond Activation by a Heterobinuclear Al-Fe Complex Operating by a Radical Pair Mechanism

, Authors: Soumen Sinhababu, Maxim Radzhabov, Neal Mankad
Posted
Aug 19, 2021
10.26434/chemrxiv-2021-xt242
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Metal-Responsive Regulation of Enzyme Catalysis using Genetically Encoded Chemical Switches

, Authors: Yasmine S. Zubi, Kosuke Seki, Ying Li, Andrew Hunt, Bingqing Liu, Benoît Roux, Michael C. Jewett, Jared C. Lewis
Posted
Aug 19, 2021
10.26434/chemrxiv-2021-9ql74
 
Category: Organic Chemistry
,
Working Paper
, Title:

Mild and Chemoselective Phosphorylation of Alcohols Using a PSI-Reagent

, Authors: phil baran, Michał Ociepa, Kyle Knouse, David He, Julien Vantourout, Dillon Flood, Natalia Padial, Jason Chen, Brittany Sanchez, Emily Sturgell, Bin Zheng, Shenjie Qiu, Michael Schmidt, Martin Eastgate
Posted
Aug 19, 2021
10.26434/chemrxiv-2021-4ksng
 
Category: Organic Chemistry
,
Working Paper
, Title:

Nonlinear Correlation between Reduced Mass and Computed Activation Energy

, Authors: Masatoshi Kawashima
Posted
Aug 19, 2021
10.26434/chemrxiv-2021-h2110
 
Category: Materials Chemistry
,
Working Paper
, Title:

Boosting the Efficiency and Stability of Blue TADF Emitters by Deuteration

, Authors: Tianyu Huang, Dongdong Zhang, Ge Zhan, Qi Wang, Guomeng Li, Xiangchen Hong, Ziyang Liu, Lian Duan
Posted
Aug 19, 2021
10.26434/chemrxiv-2021-hrlf1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Precise Molecular Engineering of Type I Photosensitizers with Near-Infrared Aggregation-Induced Emission for Image-Guided Photodynamic Killing of Multidrug-Resistant Bacteria

, Authors: Peihong Xiao, Zipeng Shen, Deliang Wang, Yinzhen Pan, Ying Li, Junyi Gong, Lei Wang, Dong Wang, Ben Zhong Tang
Posted
Aug 19, 2021
10.26434/chemrxiv-2021-ltlpw
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The role of excited-state character, structural relaxation, and symmetry breaking in enabling delayed fluorescence activity in push-pull chromophores

, Authors: Patrick Kimber, Pooja Goddard, Iain Wright, Felix Plasser
Posted
Aug 19, 2021
10.26434/chemrxiv-2021-b3jfg
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Zero-field J-Spectroscopy of Urea: Spin-Topology Engineering by Chemical-Exchange

, Authors: Seyma Alcicek, Piotr Put, Danila Barskiy, Vladimir Kontul, Szymon Pustelny
Posted
Aug 19, 2021
10.26434/chemrxiv-2021-9mjvp
 
Category: Nanoscience
,
Working Paper
, Title:

Multi-Wavelength Photopolymerization of Stable Poly(Catecholamines)-DNA Origami Nanostructures

, Authors: Pia Winterwerber, Colette J. Whitfield, David Y. W. Ng, Tanja Weil
Posted
Aug 19, 2021
10.26434/chemrxiv-2021-dvkpb
 
Category: Organic Chemistry
,
Working Paper
, Title:

Hydrazones in anion transporters: The detrimental effect of a second binding site

, Authors: Luis Martínez-Crespo, Lau Halgreen, Márcio Soares, Igor Marques, Vítor Félix, Hennie Valkenier
Posted
Aug 19, 2021
10.26434/chemrxiv-2021-18gpl-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Phase Stability of the Tin Monochalcogenides SnS and SnSe: A Quasi-Harmonic Lattice-Dynamics Study

, Authors: Ioanna Pallikara, Jonathan Skelton
Posted
Aug 19, 2021
10.26434/chemrxiv-2021-4gc5v-v3
 
Category: Catalysis
,
Working Paper
, Title:

Inhibition of (dppf)nickel-catalysed Suzuki-Miyaura cross-coupling reactions by α-halo-N-heterocycles

, Authors: Alasdair Cooper, Megan Greaves, William Donohoe, Paul Burton, Thomas Ronson, Alan Kennedy, David Nelson
Posted
Aug 19, 2021
10.26434/chemrxiv-2021-0l4lq
 
Category: Analytical Chemistry
,
Working Paper
, Title:

UV-adVISor: Attention-Based Recurrent Neural Networks to Predict UV-Vis Spectra

, Authors: Fabio Urbina, Kushal Batra, Kevin Luebke, Jason White, Daniel Matsiev, Lori Olson, Jeremiah Malerich, Maggie Hupcey, Peter Madrid, Sean Ekins
Posted
Aug 19, 2021
10.26434/chemrxiv-2021-cpxh9
 
Category: Physical Chemistry
,
Working Paper
, Title:

La3+ and Y3+ interactions with the carboxylic acid moiety at the liquid/vapour interface: identification of binding complexes, charge reversal, and detection limits.

, Authors: Adrien Sthoer, Sanghamitra Sengupta, Ellen Adams, Robert Corkery, Heather Allen, Eric Tyrode
Posted
Aug 19, 2021
10.26434/chemrxiv-2021-28p74
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Natural Products-based drug design from Bahia Semi-Arid region against SARS-CoV-2 Mpro (3Clpro)

, Authors: Rai Silva, Humberto Freitas, Njogu Kimani, Cleydson Santos, Samuel Silva da Pita
Posted
Aug 19, 2021
10.26434/chemrxiv-2021-4j0f0
 
Category: Catalysis
,
Working Paper
, Title:

Electrochemical Fluorination of Vinyl Boronates Through Donor-Stabilized Vinyl Carbocation Intermediates

, Authors: Benjamin Wigman, Woojin Lee, Wenjing Wei, Ken Houk, Hosea Nelson
Posted
Aug 19, 2021
10.26434/chemrxiv-2021-j5lrx
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Binding Free Energy of Protein/Ligand Complexes Calculated using Dissociation Parallel Cascade Selection Molecular Dynamics and Markov State Model

, Authors: Hiroaki Hata, Duy Tran, Mohamed Marzouk, Akio Kitao
Posted
Aug 19, 2021
10.26434/chemrxiv-2021-51bwf
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Novel transformation products from the glucosinolate breakdown products isothiocyanates and thioglucose formed during cooking

, Authors: Holger Hoffmann, Lars Andernach, Clemens Kanzler, Franziska S. Hanschen
Posted
Aug 19, 2021
10.26434/chemrxiv-2021-cvvgp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Artemisinin and Quinoline Hybrid Compounds Inhibit Replication of SARS-CoV-2 In Vitro

, Authors: Lars Herrmann, Ivan Yaremenko, Aysun Çapcı, Julia Struwe, Jan Hodek, Yulia Belyakova, Peter Radulov, Grigoriy Stepanov, Jan Weber, Alexander Terent'ev, Lutz Ackermann, Svetlana Tsogoeva
Posted
Aug 19, 2021
10.26434/chemrxiv-2021-qlk08
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

National Institutes of Health (NIH) Workshop on Reaction Informatics

, Authors: Wendy Warr
Posted
Aug 19, 2021
10.26434/chemrxiv-2021-x5sj7
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In-Silico Structural prediction and functional annotation of uncharacterized protein Q7TLC7 (Y14_SARS) presence in SARS-COV2

, Authors: MD. Ashiqur Rahman, Rumana Akter Rumi
Posted
Aug 20, 2021
10.26434/chemrxiv-2021-phwsx
 
Category: Materials Chemistry
,
Working Paper
, Title:

Self-limiting Nitrogen/Hydrogen Plasma Radical Chemistry in Plasma-Enhanced Atomic Layer Deposition of Cobalt

, Authors: Ji Liu, Hongliang Lu, David Wei Zhang, Michael Nolan
Posted
Aug 20, 2021
10.26434/chemrxiv-2021-bnmmn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Bioinspired Total Synthesis of (±)-Antroalbocin A enabled by a Photochemical 1,3-Acyl Shift

, Authors: Björn Siekmeyer, Dennis Lübken, Kevin Bajerke, Markus Kalesse
Posted
Aug 20, 2021
10.26434/chemrxiv-2021-3pd4x
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Comprehensive chemical description of pyrolysis chars from low-density polyethylene (LDPE) by thermal analysis hyphenated to different mass spectrometric approaches

, Authors: Lukas Friederici, Eric Schneider, Gaëtan Burnens, Thorsten Streibel, Pierre Giusti, Christopher Paul Rüger, Ralf Zimmermann
Posted
Aug 20, 2021
10.26434/chemrxiv-2021-2tsd1-v2
 
Category: Energy
,
Working Paper
, Title:

Sustainability assessment of biodiesel produced from Jatropha curcas using life cycle assessment approach

, Authors: Vijay Thakur, Munish Chandel
Posted
Aug 20, 2021
10.26434/chemrxiv-2021-j9v6d
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Lib-INVENT: Reaction Based Generative Scaffold Decoration for in silico Library Design

, Authors: Vendy Fialkova, Jiaxi Zhao, Kostas Papadopoulos, Ola Engkvist, Esben Jannik Bjerrum, Thierry Kogej, Atanas Patronov
Posted
Aug 20, 2021
10.26434/chemrxiv-2021-57sv1-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Chiral Motifs in Interpenetrated Metal-Organic Frameworks Formed from Achiral Tetrahedral Ligands

, Authors: Qiang Wen, Maria Chiara di Gregorio, Linda J. W. Shimon, Eugeny V. Alexandrov, Davide M. Proserpio, Milko E. van der Boom, Michal Lahav
Posted
Aug 20, 2021
10.26434/chemrxiv-2021-bf301
 
Category: Organic Chemistry
,
Working Paper
, Title:

Temporally programmed polymer - solvent interactions using a chemical reaction network

, Authors: Benjamin Klemm, Reece Lewis, Irene Piergentili, Rienk Eelkema
Posted
Aug 20, 2021
10.26434/chemrxiv-2021-jh5jm
 
Category: Nanoscience
,
Working Paper
, Title:

Accelerated Prediction of Atomically Precise Cluster Structures Using On-the-fly Machine Learning

, Authors: Yunzhe Wang, Shanping Liu, Peter Lile, Sam Norwood, Alberto Hernandez, Sukriti Manna, Tim Mueller
Posted
Aug 20, 2021
10.26434/chemrxiv-2021-q3wng
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Lewis acid activation of Weiss’ Reagents ([PhI(Pyr)2]2+) with boranes and isolation of [PhI(4-DMAP)]2+

, Authors: Jason Dutton, Jack Clegg, David Wilson, Tiffany Poynder, Aseel Bakro, Lachlan Sharp-Bucknall
Posted
Aug 20, 2021
10.26434/chemrxiv-2021-rlc37
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Reversible Dissociation of a Dialumene

, Authors: Rosalyn Falconer, Keelan Byrne, Gary Nichol, Tobias Krämer, Michael Cowley
Posted
Aug 23, 2021
10.26434/chemrxiv-2021-6443s
 
Category: Nanoscience
,
Working Paper
, Title:

Correlating ZnSe Quantum Dot Absorption with Particle Size and Concentration

, Authors: Reyhaneh Toufanian, Xingjian Zhong, Joshua Kays, Alexander Saeboe, Allison Dennis
Posted
Aug 23, 2021
10.26434/chemrxiv-2021-m8kbg-v4
 
Category: Materials Science
,
Working Paper
, Title:

Process parameter optimization of 6061AA Friction Stir Welded Joints using Supervised Machine Learning Regression-based Algorithms

, Authors: Akshansh Mishra, Eyob Meseele Sefene, Assefa Asmare Tsegaw
Posted
Aug 23, 2021
10.26434/chemrxiv-2021-hh7nn
 
Category: Energy
,
Working Paper
, Title:

Using voltammetry augmented with physics-based modeling and Bayesian hypothesis testing to identify analytes in electrolyte solutions

, Authors: Alexis Fenton, Jr., Fikile Brushett
Posted
Aug 23, 2021
10.26434/chemrxiv-2021-nfp3b-v3
 
Category: Materials Science
,
Working Paper
, Title:

Water-Accelerated Photo-oxidation of CH3NH3PbI3 Perovskite: Mechanism, rate orders, and rate constants

, Authors: Timothy Siegler, Wiley Dunlap-Shohl, Yuhuan Meng, Wylie Kau, Preetham Sunkari, Chang-En Tsai, Zachary Armstrong, Yu-Chia Chen, David Beck, Marina Meila, Hugh Hillhouse
Posted
Aug 23, 2021
10.26434/chemrxiv-2021-30ggh-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Untargeted identification of alkyne containing natural products using ruthenium catalyzed azide alkyne cycloaddition reactions coupled to LC-MS/MS.

, Authors: Daniel Back, Brenda Shaffer, Joyce Loper, Benjamin Philmus
Posted
Aug 23, 2021
10.26434/chemrxiv-2021-hwwr6-v3
 
Category: Catalysis
,
Working Paper
, Title:

Light-Driven Reduction of Aromatic Olefins in Aqueous Media Catalysed by Aminopyridine Cobalt Complexes.

, Authors: Julio Lloret-Fillol, Carla Casadevall, David Pascual, Jordi Aragón, Arnau Call, Alicia Casitas, Irene Casademont-Reig
Posted
Aug 23, 2021
10.26434/chemrxiv-2021-3hs3t
 
Category: Materials Science
,
Working Paper
, Title:

Comparing Transfer Learning to Feature Optimization in Microstructure Classification

, Authors: Debanshu Banerjee, Taylor D. Sparks
Posted
Aug 23, 2021
10.26434/chemrxiv-2021-4t24p-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Lifting the discrepancy between experimental results and the theoretical predictions for the catalytic activity of RuO2 (110) towards Oxygen Evolution Reaction

, Authors: Spyridon Divanis, Adrian Frandsen, Tugce Kutlusoy, Jan Rossmeisl
Posted
Aug 23, 2021
10.26434/chemrxiv-2021-pfdcx-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Size-induced amorphous structure in tungsten oxide nanoparticles

, Authors: Mikkel Juelsholt, Andy Sode Anker, Troels Lindahl Christiansen, Mads Ry Jørgensen, Innokenty Kantor, Daniel Risskov Sørensen, Kirsten Marie Ørnsbjerg Jensen
Posted
Aug 23, 2021
10.26434/chemrxiv-2021-4xtg9
 
Category: Materials Chemistry
,
Working Paper
, Title:

Design of semiconducting electrides via electron-metal hybridization: the case of Sc2C

, Authors: Lauren McRae, Rebecca Radomsky, Jacob Pawlik, Daniel Druffel, Jack Sundberg, Matthew Lanetti, Carrie Donley, Kelly White, Scott Warren
Posted
Aug 23, 2021
10.26434/chemrxiv-2021-t1b6t
 
Category: Physical Chemistry
,
Working Paper
, Title:

Ultra-small PbS nanocrystals as sensitizers for red-to-blue triplet-fusion upconversion

, Authors: Christian J. Imperiale, Philippe B. Green, Minhal Hasham, Mark W.B. Wilson
Posted
Aug 23, 2021
10.26434/chemrxiv-2021-3qdkh
 
Category: Catalysis
,
Working Paper
, Title:

Scalable and selective β-hydroxy-α-amino acid synthesis catalyzed by promiscuous L-threonine transaldolase ObiH

, Authors: Tyler Doyon, Prasanth Kumar, Sierra Thien, Maeve Kim, Abigail Stitgen, Abbigail Greiger, Cormac Madigan, Patrick Willoughby, Andrew Buller
Posted
Aug 23, 2021
10.26434/chemrxiv-2021-j0ttp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The yellow and the black of synthetic melanins

, Authors: Koen Vercruysse, Venise Govan
Posted
Aug 23, 2021
10.26434/chemrxiv-2021-h9dks
 
Category: Organic Chemistry
,
Working Paper
, Title:

Direct and Catalytic C-Glycosylation of Arenes: Expeditious Synthesis of the Remdesivir Nucleoside

, Authors: Carla Obradors, Benjamin Mitschke, Miles H. Aukland, Markus Leutzsch, Oleg Grossmann, Sebastian Brunen, Sebastian A. Schwengers, Benjamin List
Posted
Aug 23, 2021
10.26434/chemrxiv-2021-889ms