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Category: Materials Chemistry
,
Working Paper
, Title:

Revisiting the structure of calcined and hydrated AlPO-11 with DFT-based molecular dynamics simulations

, Authors: Michael Fischer
Version undefined posted 01 July 2021
Posted
Jul 01, 2021
10.26434/chemrxiv-2021-4x2n8
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Towards Understanding the Angiomotin Membrane Fusion Activity

, Authors: Seth Sears, Brenner Evans, Ann Kimble-Hill
Version undefined posted 01 July 2021
Posted
Jul 01, 2021
10.26434/chemrxiv-2021-2mtdw
 
Category: Analytical Chemistry
,
Working Paper
, Title:

The min-max test: an objective method for discriminating mass spectra

, Authors: Arun Moorthy, Edward Sisco
Version undefined posted 01 July 2021
Posted
Jul 01, 2021
10.26434/chemrxiv-2021-28tq5
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

New inhibitors of p38 mitogen-activated protein kinase: Repurposing of existing drugs with deep learning

, Authors: Aakarsh Vermani, Valentina Kouznetsova, Igor Tsigelny
Version undefined posted 01 July 2021
Posted
Jul 01, 2021
10.26434/chemrxiv-2021-41kh8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Graph-Based Approaches for Predicting Solvation Energy in Multiple Solvents: Open Datasets and Machine Learning Models

, Authors: Logan Ward, Naveen Dandu, Ben Blaiszik, Badri Narayanan, Rajeev S. Assary, Paul C. Redfern, Ian Foster, Larry A. Curtiss
Version undefined posted 01 July 2021
Posted
Jul 01, 2021
10.26434/chemrxiv-2021-5tf55
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

How Radical are ‘Radical’ Photocatalysts? A Closed-Shell Meisenheimer Complex is Identified as a Super-reducing Photoreagent

, Authors: Adam Rieth, Miguel Gonzalez, Bryan Kudisch, Matthew Nava, Daniel Nocera
Version undefined posted 01 July 2021
Posted
Jul 01, 2021
10.26434/chemrxiv-2021-pbxjq
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic synthesis of 1H-2-benzoxocins; Cobalt(III)-carbene radical approach to 8-membered heterocyclic enol ethers

, Authors: Minghui Zhou, Lukas A. Wolzak, Zirui Li, Felix J. de Zwart, Simon Mathew, Bas de Bruin
Version undefined posted 01 July 2021
Posted
Jul 01, 2021
10.26434/chemrxiv-2021-stxtb
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Simultaneous monitoring of monoclonal antibody variants by strong cation-exchange chromatography hyphenated to mass spectrometry to assess biosimilar-ity of rituximab-based biotherapeutics

, Authors: Fiammetta Di Marco, Thomas Berger, Wolfgang Esser-Skala, Erdmann Rapp, Christof Regl, Christian G. Huber
Version undefined posted 01 July 2021
Posted
Jul 01, 2021
10.26434/chemrxiv-2021-87m9w
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Force–Field–Based Computational Study of the Thermodynamics of a Large Set of Aqueous Alkanolamine Solvents for Post–Combustion CO2 Capture

, Authors: Javad Noroozi, William Smith
Version undefined posted 01 July 2021
Posted
Jul 01, 2021
10.26434/chemrxiv-2021-z8qwg
 
Category: Materials Chemistry
,
Working Paper
, Title:

Red-to-NIR Emissive Radical Cations Derived from Simple Pyrroles for Bio-Imaging

, Authors: Meng Gao, Ben Zhong Tang, Kai Liu, Lihua Zheng, Wenchao Zhu, Zikai Zhou
Version undefined posted 01 July 2021
Posted
Jul 01, 2021
10.26434/chemrxiv-2021-l4mcq
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Low-Cost Temperature Transition Mixtures (TTM) Based on Ethylene Glycol/potassium Hydroxide as Reversible CO2 Sorbents

, Authors: Marcello Costamagna, Eleonora Micheli, Valentino Canale, Michele Ciulla, Gabriella Siani, Pietro Di Profio, Matteo Tiecco, Gianluca Ciancaleoni
Version undefined posted 02 July 2021
Posted
Jul 02, 2021
10.26434/chemrxiv-2021-hrldn-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of 1-(1-Arylvinyl)pyridin-2(1H)-ones from Ketones and 2-Fluoropyridine

, Authors: Takuji Kawamoto, Shunya Ikeda, Akio Kamimura
Version undefined posted 02 July 2021
Posted
Jul 02, 2021
10.26434/chemrxiv-2021-hm07j-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Will the Chemical Probes Please Stand Up?

, Authors: Ctibor Škuta, Christopher Southan, Petr Bartunek
Version undefined posted 02 July 2021
Posted
Jul 02, 2021
10.26434/chemrxiv-2021-ts8g9-v2
 
Category: Materials Science
,
Working Paper
, Title:

Multiple Resonance TADF Sensitizers Enable Green-to-Ultraviolet Photon Upconversion: Application in Photochemical Transformations

, Authors: Yaxiong Wei, Ke Pan, Yuanming Li, Xiaosong Cao, Xiaoguo Zhou, Chuluo Yang
Version undefined posted 02 July 2021
Posted
Jul 02, 2021
10.26434/chemrxiv-2021-mq00r-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Controlling Polymer Morphologies by Intramolecular and Intermolecular Dynamic Covalent Iron(III)/Catechol Complexation – From Polypeptide Single Chain Nanoparticles to Hydrogels

, Authors: Marco Hebel, Jasmina Gačanin, Thorsten Lückerath, David Y. W. Ng, Tanja Weil
Version undefined posted 02 July 2021
Posted
Jul 02, 2021
10.26434/chemrxiv-2021-l4l7c
 
Category: Catalysis
,
Working Paper
, Title:

Ambient Conversion of Carbon Dioxide into Liquid Fuel by a Heterogeneous Synergetic Dual Single-Atom Catalyst

, Authors: Guoqing Ren, Jikai Sun, Shengliang Zhai, Li Yang, Tie Yu, Lei Sun, Weiqiao Deng
Version undefined posted 02 July 2021
Posted
Jul 02, 2021
10.26434/chemrxiv-2021-t1zn7
 
Category: Nanoscience
,
Working Paper
, Title:

Understanding and Overcoming Proximity Effects in Multi-Spot Two-Photon Direct Laser Writing

, Authors: Caroline Arnoux, Luis-Adrian Perez-Covarrubias, Alexandre Khaldi, Quentin Carlier, Patrice Baldeck, Kevin Heggarty, Akos Banyasz, Cyrille Monnereau
Version undefined posted 02 July 2021
Posted
Jul 02, 2021
10.26434/chemrxiv-2021-qcw2s
 
Category: Materials Chemistry
,
Working Paper
, Title:

Low Electronic Conductivity of Li7La3Zr2O12 (LLZO) Solid Electrolytes from First Principles

, Authors: Alex Squires, Daniel Davies, Sunghyun Kim, David Scanlon, Aron Walsh, Benjamin Morgan
Version undefined posted 02 July 2021
Posted
Jul 02, 2021
10.26434/chemrxiv-2021-zvwhh-v2
 
Category: Catalysis
,
Working Paper
, Title:

Phage-Assisted Continuous Evolution and Selection of Enzymes for Chemical Synthesis

, Authors: Krysten A. Jones, Harrison M. Snodgrass, Ketaki Belsare, Bryan C. Dickinson, Jared C. Lewis
Version undefined posted 02 July 2021
Posted
Jul 02, 2021
10.26434/chemrxiv-2021-n18xc
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Role of ‘O’ Substitution in Expanded Porphyrins on Uranyl Complexation: Orbital and density based analyses

, Authors: Saparya Chattaraj, Arunasis Bhattacharyya, Biswajit Sadhu
Version undefined posted 02 July 2021
Posted
Jul 02, 2021
10.26434/chemrxiv-2021-w0md1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Functional Group Resolved Nuclear Spin Relaxation in Porous Media

, Authors: Neil Robinson, Eric May, Michael Johns
Version undefined posted 02 July 2021
Posted
Jul 02, 2021
10.26434/chemrxiv-2021-b2skg-v2
 
Category: Catalysis
,
Working Paper
, Title:

Kinetic Resolution of Sulfur-Stereogenic Sulfoximines by Pd(II)-MPAA Catalyzed C-H Arylation and Olefination

, Authors: Kallol Mukherjee, Nicolas Grimblat, Somratan Sau, Koushik Ghosh, Majji Shankar, Vincent Gandon, Akhila Sahoo
Version undefined posted 02 July 2021
Posted
Jul 02, 2021
10.26434/chemrxiv-2021-2cls6
 
Category: Materials Chemistry
,
Working Paper
, Title:

Failure-experiment-supported optimization of poorly reproducible synthetic conditions for novel lanthanide metal-organic frameworks with two-dimensional secondary building units

, Authors: Yu Kitamura, Emi Terado, Zechen Zhang, Hirofumi Yoshikawa, Tomoko Inose, Hiroshi Uji-i, Masaharu Tanimizu, Akihiro Inokuchi, Yoshinobu Kamakura, Daisuke Tanaka
Version undefined posted 02 July 2021
Posted
Jul 02, 2021
10.26434/chemrxiv-2021-g6j4d-v5
 
Category: Materials Chemistry
,
Working Paper
, Title:

Direct synthesis of barium titanium oxyhydride promising for electrode material with hydrogen permeability

, Authors: Tasuku Uchimura, Fumitaka Takeiri, Kei Okamoto, Takashi Saito, Takashi Kamiyama, Genki Kobayashi
Version undefined posted 02 July 2021
Posted
Jul 02, 2021
10.26434/chemrxiv-2021-bgbjr-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Origin of Increased Reactivity in Rhenium-Mediated Cycloadditions of Tetrazines

, Authors: Aneta Turlik, Kendall N. Houk, Dennis Svatunek
Version undefined posted 02 July 2021
Posted
Jul 02, 2021
10.26434/chemrxiv-2021-9s0r5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Ionic Atmosphere Effect on the Absorption Spectrum of a Flavoprotein: A Reminder to Consider the Importance of Solution Ions

, Authors: Benjamin Dratch, Yoelvis Orozco-Gonzalez, Giovanni Gadda, Samer Gozem
Version undefined posted 02 July 2021
Posted
Jul 02, 2021
10.26434/chemrxiv-2021-9f5sv
 
Category: Catalysis
,
Working Paper
, Title:

Towards optimal photocatalytic hydrogen generation from water using pyrene-based metal-organic frameworks

, Authors: F. Pelin Kinik, Andres Ortega Guerrero, Fatmah Mish Ebrahim, Christopher P. Ireland, Ozge Kadioglu, Amber Mace, Mehrdad Asgari, Berend Smit
Version undefined posted 02 July 2021
Posted
Jul 02, 2021
10.26434/chemrxiv-2021-7rrnz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Intramolecular proton transfer reaction dynamics using machine learned ab initio potential energy surfaces

, Authors: Shampa Raghunathan
Version undefined posted 05 July 2021
Posted
Jul 05, 2021
10.26434/chemrxiv-2021-6mpmd-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Uncertainty Quantification of Reactivity Scales

, Authors: Jonny Proppe, Johannes Kircher
Version undefined posted 05 July 2021
Posted
Jul 05, 2021
10.26434/chemrxiv-2021-hwh2d-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Development of an Acrylamide-Based Inhibitor of Protein S-Acylation

, Authors: Saara-Anne Azizi, Tong Lan, Clémence Delalande, Rahul Kathayat, Fernando Benales Mejia, Alice Qin, Noah Brookes, Perla Sandoval, Bryan Dickinson
Version undefined posted 05 July 2021
Posted
Jul 05, 2021
10.26434/chemrxiv-2021-mf9d2-v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Mesoporous Silica with Covalently Immobilized Anthracene as Adsorbent for SPE Recovery of PAHs Pollutants from Highly Lipidic Solutions

, Authors: Albina Mikhraliieva, Rodrigo Araújo Gonçalves, Volodymyr Zaitsev
Version undefined posted 05 July 2021
Posted
Jul 05, 2021
10.26434/chemrxiv-2021-sxlwm-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Unusual Rearrangement-Remercuration Reactions of Allylic Silanols

, Authors: Shyam Sathyamoorthi, Someshwar Nagamalla, Ranjeet Dhokale, Frederick Seidl, Joel Mague
Version undefined posted 05 July 2021
Posted
Jul 05, 2021
10.26434/chemrxiv-2021-mw89q
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Using collocation and solutions for a sum-of-product potential to compute vibrational energy levels for general potentials

, Authors: Jesse Simmons, Tucker Carrington
Version undefined posted 05 July 2021
Posted
Jul 05, 2021
10.26434/chemrxiv-2021-pv941
 
Category: Materials Science
,
Working Paper
, Title:

Hybrid ionic plastic crystals in the race for enhanced low-pressure barocaloric materials

, Authors: Jorge Salgado-Beceiro, Juan Manuel Bermúdez-García, Enric Stern-Taulats, Javier García-Ben, Socorro Castro-García, Manuel Sánchez-Andújar, Xavier Moya, María Antonia Señarís-Rodríguez
Version undefined posted 05 July 2021
Posted
Jul 05, 2021
10.26434/chemrxiv-2021-c4hx5
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Targeting transthyretin in Alzheimer’s disease: drug discovery of small-molecule chaperones as disease-modifying drug candidates for Alzheimer’s disease

, Authors: Ellen Y Cotrina, Luis Miguel Santos, Josep Rivas, Dani Blasi, Jose Pedro Leite, Marcia A Liz, Maria Antònia Busquets, Antoni Planas, Rafel Prohens, Ana Gimeno, Jesús Jiménez_Barbero, Luis Gales, Jordi Llop, Jordi Quintana, Isabel Cardoso, GEMMA ARSEQUELL
Version undefined posted 05 July 2021
Posted
Jul 05, 2021
10.26434/chemrxiv-2021-k2mp6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational Scaling Relationships Predict Experimental Activity and Rate Limiting Behavior in Homogenous Water Oxidation

, Authors: Daniel Harper, Heather Kulik
Version undefined posted 05 July 2021
Posted
Jul 05, 2021
10.26434/chemrxiv-2021-vjbh3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantum chemical calculations to trace back reaction paths for the prediction of reactants

, Authors: Yosuke Sumiya, Yu Harabuchi, Yuuya Nagata, Satoshi Maeda
Version undefined posted 05 July 2021
Posted
Jul 05, 2021
10.26434/chemrxiv-2021-3xfds
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Mode of Therapeutic Action of 2-deoxy D-glucose: Anti- Viral or Glycolysis Blocker?

, Authors: Boyli Ghosh, Sudip Roy, Jayant K. Singh
Version undefined posted 05 July 2021
Posted
Jul 05, 2021
10.26434/chemrxiv-2021-2z6ln
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Amide-to-ester substitution as a strategy for optimizing PROTAC permeability and cellular activity

, Authors: Victoria Klein, Adam Bond, Conner Craigon, R. Scott Lokey, Alessio Ciulli
Version undefined posted 05 July 2021
Posted
Jul 05, 2021
10.26434/chemrxiv-2021-47tqn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cu-Catalyzed Cross-Coupling of Nitroarenes with Aryl Boronic Acids to Construct Diarylamines.

, Authors: Xinyu Guan, Tom Driver
Version undefined posted 05 July 2021
Posted
Jul 05, 2021
10.26434/chemrxiv-2021-8mjl9
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Revealing Substrate Positioning Dynamics in Non-heme Fe(II)/αKG-dependent Halogenases Through Spectroscopically Guided Simulation

, Authors: Rimsha Mehmood, Vyshnavi Vennelakanti, Heather Kulik
Version undefined posted 05 July 2021
Posted
Jul 05, 2021
10.26434/chemrxiv-2021-m7dh3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Photo-triggered Aggregation-Induced Emission and Direct Generation of 4D Soft Patterns

, Authors: Huilin Xie, Zhao Li, Junyi Gong, Lianrui Hu, Parvej Alam, Xiaofan Ji, Yubing Hu, Joe, Hon Chung Chau, Jacky, Wing Yip Lam, Ryan, Tsz Kin Kwok, Ben Zhong Tang
Version undefined posted 05 July 2021
Posted
Jul 05, 2021
10.26434/chemrxiv-2021-fr05w
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

A Broadly Applicable Alkyl-Alkyl Suzuki-Miyaura Cross-Coupling Reaction Catalyzed by an Iron-Based Complex

, Authors: Chet Tyrol, Jeffery Byers
Version undefined posted 05 July 2021
Posted
Jul 05, 2021
10.26434/chemrxiv-2021-wx9kh
 
Category: Physical Chemistry
,
Working Paper
, Title:

Singlet to triplet conversion in molecular hydrogen and its role in parahydrogen induced polarization

, Authors: Danil Markelov, Vitaly Kozinenko, Stephan Knecht, Alexey Kiryutin, Alexandra Yurkovskaya, Konstantin Ivanov
Version undefined posted 05 July 2021
Posted
Jul 05, 2021
10.26434/chemrxiv-2021-c6v73
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Conformational analysis between 6M71 (SARS COV2 RNA-dependent RNA polymerase) and CHEMBL3120791 using GROMACS Molecular Dynamic simulation.

, Authors: Pavan Gudipati
Version undefined posted 05 July 2021
Posted
Jul 05, 2021
10.26434/chemrxiv-2021-c2v4z
 
Category: Materials Science
,
Working Paper
, Title:

Selective and stoichiometric incorporation of ATP by self-assembling amyloid fibrils.

, Authors: Robert Dec, Wojciech Puławski, Wojciech Dzwolak
Version undefined posted 06 July 2021
Posted
Jul 06, 2021
10.26434/chemrxiv-2021-94z8z
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Development of Diazaborines as ROS Sensitive Linkers for the Construction of Stimuli-Responsive Antibody Drug Conjugates

, Authors: Pedro Gois, João António, Joana Carvalho, Ana André, Joana Dias, Hélio Faustino, Ricardo Lopes, Luis Veiros, Gonçalo Bernardes, Frederico Silva
Version undefined posted 06 July 2021
Posted
Jul 06, 2021
10.26434/chemrxiv-2021-qh8zd
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

JigCell: A New Environment to Simulate the Dynamics of Memory Formation

, Authors: Onur Alpturk
Version undefined posted 06 July 2021
Posted
Jul 06, 2021
10.26434/chemrxiv-2021-mlbwv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A systematic comparison of the structural and dynamic properties of commonly used water models for molecular dynamics simulations

, Authors: Sachini P. Kadaoluwa Pathirannahalage, Nastaran Meftahi, Aaron Elbourne, Alessia C. G. Weiss, Chris F. McConville, Agilio Padua, David A. Winkler, Margarida Costa Gomes, Tamar L. Greaves, Quinn A. Besford, Tu C. Le, Andrew J. Christofferson
Version undefined posted 06 July 2021
Posted
Jul 06, 2021
10.26434/chemrxiv-2021-0dt3n
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Determining the Ethanol Concentrations in Ethyl Alcohol-Based Hand Sanitizers with Different Expiration Dates Using Fourier-Transform Infrared Spectroscopy (FT-IR)

, Authors: Max Shlafstein, Emily Hannah, Ling Hao
Version undefined posted 06 July 2021
Posted
Jul 06, 2021
10.26434/chemrxiv-2021-6n36h-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine Learning to Accelerate Screening for Marcus Reorganization Energies

, Authors: Omri Abarbanel, Geoffrey Hutchison
Version undefined posted 06 July 2021
Posted
Jul 06, 2021
10.26434/chemrxiv-2021-db566-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Screening for inhibitors of main protease in SARS-CoV-2: in silico and in vitro approach avoiding secondary amides

, Authors: Kazuki Yamamoto, Nobuaki Yasuo, Masakazu Sekijima
Version undefined posted 06 July 2021
Posted
Jul 06, 2021
10.26434/chemrxiv-2021-41r69-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Time-Dependent Long-Range-Corrected Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling: A Comprehensive Analysis of Singlet-Singlet and Singlet-Triplet Excitation Energies

, Authors: Marcos Casanova Paez, Lars Goerigk
Version undefined posted 06 July 2021
Posted
Jul 06, 2021
10.26434/chemrxiv-2021-16msm-v2
 
Category: Nanoscience
,
Working Paper
, Title:

A Systematic Study to Unravel the Potential of using Polysaccharides based Organic Nanoparticles Versus Hybrid Nanoparticles for Pesticide Delivery

, Authors: Ritu Mahajan, Abdul Selim, Neethu K M, Sandeep Sharma, Vijayakumar Shanmugam, Govindasamy Jayamurugan
Version undefined posted 06 July 2021
Posted
Jul 06, 2021
10.26434/chemrxiv-2021-z5v0f-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

The impact of binary water-CO2 isotherm models on the optimal performance of sorbent-based direct air capture processes.

, Authors: John Young, Enrique García-Díez, Susana Garcia, Mijndert van der Spek
Version undefined posted 06 July 2021
Posted
Jul 06, 2021
10.26434/chemrxiv-2021-dvpvw-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Electronic structure and electron-transport properties of three metal hexacyanoferrates

, Authors: Kevin Hurlbutt, Feliciano Giustino, Mauro Pasta, George Volonakis
Version undefined posted 06 July 2021
Posted
Jul 06, 2021
10.26434/chemrxiv-2021-htdnr
 
Category: Materials Science
,
Working Paper
, Title:

Cell-instructive surface gradients of photo-responsive amyloid-like fibrils

, Authors: Adriana Maria Ender, Kübra Kaygisiz, Hans-Joachim Räder, Franz J. Mayer, Christopher V. Synatschke, Tanja Weil
Version undefined posted 06 July 2021
Posted
Jul 06, 2021
10.26434/chemrxiv-2021-rw16l
 
Category: Nanoscience
,
Working Paper
, Title:

In-situ characterization of discharge products of lithium-oxygen battery using Flow Electrochemical Atomic Force Microscopy

, Authors: Henry Andres Cortés Páez, Horacio Corti
Version undefined posted 06 July 2021
Posted
Jul 06, 2021
10.26434/chemrxiv-2021-k4slf
 
Category: Organic Chemistry
,
Working Paper
, Title:

Reaction Classification and Yield Prediction using the Differential Reaction Fingerprint DRFP

, Authors: Daniel Probst, Philippe Schwaller, Jean-Louis Reymond
Version undefined posted 06 July 2021
Posted
Jul 06, 2021
10.26434/chemrxiv-2021-mc870
 
Category: Catalysis
,
Working Paper
, Title:

Electrocatalytic metal hydride generation using concerted proton electron transfer mediators

, Authors: Subal Dey, Fabio Masero, Enzo Brack, Marc Fontecave, Victor Mougel
Version undefined posted 06 July 2021
Posted
Jul 06, 2021
10.26434/chemrxiv-2021-18tth
 
Category: Analytical Chemistry
,
Working Paper
, Title:

One-step hydrothermal synthesis of 4-Metylimidazole Decorated Carbon Nanoparticles and Their Fluorescence Enhancement Sensing of Heavy Metal Ions

, Authors: Tak Kim, Jung-ho Yun, Sue Boyd, Christopher Brown
Version undefined posted 06 July 2021
Posted
Jul 06, 2021
10.26434/chemrxiv-2021-mxvvh
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Repurposing 57 well-known drugs for three COVID-19 targets: Mpro, Spike, RdRp

, Authors: Bhavishya Nelakuditi, Awantika Shrivastava
Version undefined posted 07 July 2021
Posted
Jul 07, 2021
10.26434/chemrxiv-2021-smfn8-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Surface and Volumetric Phenomena on Polyaniline Supported Electrocatalysts

, Authors: Graziela Ferreira, Mohmmad Khalid, Teko Napporn, Roberto Torresi, Hamilton Varela
Version undefined posted 07 July 2021
Posted
Jul 07, 2021
10.26434/chemrxiv-2021-4l493
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Reinforcement Learning Configuration Interaction

, Authors: Joshua Goings, Hang Hu, Chao Yang, Xiaosong Li
Version undefined posted 07 July 2021
Posted
Jul 07, 2021
10.26434/chemrxiv-2021-m8x51-v3
 
Category: Materials Science
,
Working Paper
, Title:

Study of strain-induced structural, electronic, mechanical, and transport properties of one-dimensional monoatomic ultrathin gold nanowire: A DFT-NEGF approach

, Authors: Shambhu Bhandari Sharma, Ramchandra Bhatta, Keshav Raj Sigdel, Rajendra P Adhikari
Version undefined posted 07 July 2021
Posted
Jul 07, 2021
10.26434/chemrxiv-2021-mgf51
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

One-pot synthesis of benzo[c]chromene-6-ones via domino Suzuki-Miyaura cross-coupling followed by oxidative lactonization catalyzed by in situ generated palladium nanoparticles under aqueous-aerobic condition

, Authors: Jayanta Kumar Ray, Yasin Nuree
Version undefined posted 07 July 2021
Posted
Jul 07, 2021
10.26434/chemrxiv-2021-cvl69
 
Category: Energy
,
Working Paper
, Title:

Direct measurement of oxygen mass transport at the nanoscale

, Authors: Federico Baiutti, Francesco Chiabrera, David Diercks, Andrea Cavallaro, Lluis Yedra, Lluis Lopez-Conesa, Alex Morata, Sonia Estradé, Francesca Peiró, Ainara Aguadero, Albert Tarancon
Version undefined posted 07 July 2021
Posted
Jul 07, 2021
10.26434/chemrxiv-2021-snjpz
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Direct and indirect photodegradation of atrazine and S-metolachlor in agriculturally impacted surface water and associated C and N isotope fractionation

, Authors: Guillaume Drouin, Boris Droz, Frank Leresche, Sylvain Payraudeau, Jeremy Masbou, Gwenaël Imfeld
Version undefined posted 07 July 2021
Posted
Jul 07, 2021
10.26434/chemrxiv-2021-sg66n
 
Category: Organic Chemistry
,
Working Paper
, Title:

Expedient Single Step Access to Strained Tricyclic Ketals

, Authors: Sravan Jonnalagadda, Bader Huwaimel, Shirisha Jonnalagadda, Jered Garrison, Paul C. Trippier
Version undefined posted 07 July 2021
Posted
Jul 07, 2021
10.26434/chemrxiv-2021-574sw
 
Category: Organic Chemistry
,
Working Paper
, Title:

Molecular Design and Synthesis of Dicarbazolophane-Based Cen-trosymmetric through-Space Donors for Solution-Processed TADF OLEDs

, Authors: Zhen Zhang, Stefan Diesing, Ettore Crovini, Abhishek Kumar Gupta, Eduard Spuling, Xuemin Gan, Olaf Fuhr, Martin Nieger, Zahid Hassan, Ifor Samuel, Stefan Bräse, Eli Zysman-Colman
Version undefined posted 07 July 2021
Posted
Jul 07, 2021
10.26434/chemrxiv-2021-zcn1p
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electron-withdrawing Group Modified Carbazolophane Donors for Deep Blue Thermally Activated Delayed Fluorescence OLEDs

, Authors: Abhishek Kumar Gupta, Zhen Zhang, Eduard Spuling, Maria Kaczmarek, Yichuan Wang, Zahid Hassan, Ifor Samuel, Stefan Braese, Eli Zysman-Colman
Version undefined posted 07 July 2021
Posted
Jul 07, 2021
10.26434/chemrxiv-2021-pvx7n
 
Category: Catalysis
,
Working Paper
, Title:

A copper(I)-catalyzed sulfonylative Hiyama cross-coupling

, Authors: Aurélien Adenot, Lucile Anthore-Dalion, Emmanuel Nicolas, Jean-Claude Berthet, Pierre Thuéry, Thibault Cantat
Version undefined posted 07 July 2021
Posted
Jul 07, 2021
10.26434/chemrxiv-2021-fkm3h
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Results of VAMAS Survey Regarding Microplastic Issues

, Authors: Stefania Federici, Monika Rani, Laura Eleonora Depero
Version undefined posted 08 July 2021
Posted
Jul 08, 2021
10.26434/chemrxiv-2021-h0z4j
 
Category: Materials Chemistry
,
Working Paper
, Title:

Oxidation resistance of hard boron-rich chalcogenides B6X and B12X (X = S, Se)

, Authors: Vladimir L. Solozhenko
Version undefined posted 08 July 2021
Posted
Jul 08, 2021
10.26434/chemrxiv-2021-nxv20
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Characterization of Cisplatin/Membrane Interactions by QM/MM Energy Decomposition Analysis

, Authors: Gustavo Cárdenas, Álvaro Pérez-Barcia, Marcos Mandado, Juan J. Nogueira
Version undefined posted 08 July 2021
Posted
Jul 08, 2021
10.26434/chemrxiv-2021-45h42-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Catalyzed Reaction of Isocyanates (RNCO) with Water

, Authors: Mark Wolf, Jonathon Vandezande, Henry Schaefer
Version undefined posted 08 July 2021
Posted
Jul 08, 2021
10.26434/chemrxiv-2021-cdzx4
 
Category: Chemical Education
,
Working Paper
, Title:

Response process validity evidence in chemistry education research

, Authors: Jacky M. Deng, Nicholas Streja, Alison B. Flynn
Version undefined posted 08 July 2021
Posted
Jul 08, 2021
10.26434/chemrxiv-2021-7m4tw
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The NIH Lipo-COVID Study: A pilot NMR investigation of lipoprotein subfractions and other metabolites in patients with severe COVID-19.

, Authors: Rami A. Ballout, Hyesik Kong, Maureen Sampson, James D. Otvos, Andrea Cox, Sean Agbor-Enoh, Alan T. Remaley
Version undefined posted 08 July 2021
Posted
Jul 08, 2021
10.26434/chemrxiv-2021-dctkq
 
Category: Physical Chemistry
,
Working Paper
, Title:

Ordering of Small Molecules on Hydrophobic Self-Assembled n-Alkanethiols: Delicate Balance of Interfacial and Intermolecular Interactions

, Authors: Mithun Ghosh, Ding-Shyue Yang
Version undefined posted 08 July 2021
Posted
Jul 08, 2021
10.26434/chemrxiv-2021-x8b16
 
Category: Catalysis
,
Working Paper
, Title:

Engineering a Non-Natural Photoenzyme for Improved Photon Efficiency

, Authors: Bryce Nicholls, Daneil Oblinsky, Sarah Kurtoic, Daria Grosheva, Yuxuan Ye, Gregory Scholes, Todd Hyster
Version undefined posted 08 July 2021
Posted
Jul 08, 2021
10.26434/chemrxiv-2021-qgprm
 
Category: Nanoscience
,
Working Paper
, Title:

Denatured crude protein extracts from the sea anemone Entacmaea quadricolor as capping agents for silver nanoclusters

, Authors: Rafael Espiritu, Jasmin Chu
Version undefined posted 08 July 2021
Posted
Jul 08, 2021
10.26434/chemrxiv-2021-8bcb4
 
Category: Catalysis
,
Working Paper
, Title:

Chemoselective, Scalable Nickel-Electrocatalytic O-Arylation of Alcohols

, Authors: phil baran, Hai-Jun Zhang, Longrui Chen, Martins Oderinde, Jacob Edwards, yu Kawamata
Version undefined posted 08 July 2021
Posted
Jul 08, 2021
10.26434/chemrxiv-2021-l6zzm
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Nonadiabatic dynamics with spin-flip versus linear-response time-dependent density functional theory: A case study for the protonated Schiff base C5H6NH2+

, Authors: Xing Zhang, John Herbert
Version undefined posted 08 July 2021
Posted
Jul 08, 2021
10.26434/chemrxiv-2021-gxw1n
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Six-Coordinate High-Spin FeIV=O Species of Cucurbit[5]uril: A Highly Potent Catalyst for C-H Hydroxylation of Methane, If synthesised

, Authors: Gopalan Rajaraman, Ravi Kumar, Mahesh Sundararajan
Version undefined posted 08 July 2021
Posted
Jul 08, 2021
10.26434/chemrxiv-2021-p52b9
 
Category: Organic Chemistry
,
Working Paper
, Title:

Divergent Total Syntheses of Aspidospermidine, N-Methylaspidospermidine, N-Acetylaspidospermidine and Aspido-spermine via a Tandem Cyclization of Tryptamine-Ynamide

, Authors: Lu Yang, Siwen Huang, Rongkang Huang, Anbin Hou, Sen Zhang, Hongwei Su, Xiaohong Ding, Bin Lin, Maosheng Cheng, Yongxiang Liu
Version undefined posted 08 July 2021
Posted
Jul 08, 2021
10.26434/chemrxiv-2021-vnn23
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Virtual Homonuclear Decoupling in Direct Detection NMR Experiments using Deep Neural Networks

, Authors: Gogulan Karunanithy, Harry Mackenzie, D Flemming Hansen
Version undefined posted 09 July 2021
Posted
Jul 09, 2021
10.26434/chemrxiv-2021-zs4pl-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Materials Precursor Score: Modelling Chemists' Intuition for the Synthetic Accessibility of Porous Organic Cage Precursors

, Authors: Steven Bennett, Filip Szczypiński, Lukas Turcani, Michael Briggs, Rebecca L. Greenaway, Kim Jelfs
Version undefined posted 09 July 2021
Posted
Jul 09, 2021
10.26434/chemrxiv-2021-fpfkt-v2
 
Category: Catalysis
,
Working Paper
, Title:

1- and 2-Azetines via Visible Light-Mediated [2+2]-Cycloadditions of Alkynes and Oximes

, Authors: Corinna Schindler, Emily Wearing, Dominique Blackmun, Marc Becker
Version undefined posted 09 July 2021
Posted
Jul 09, 2021
10.26434/chemrxiv-2021-clthv
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Catalytic Activation via π –Backbonding in Halogen Bonds?

, Authors: Andrew Wang, Pierre Kennepohl
Version undefined posted 09 July 2021
Posted
Jul 09, 2021
10.26434/chemrxiv-2021-3l5vl-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Communication: Multi-reference Approach to the Computation of Double-Core-Hole Spectra

, Authors: Bruno Nunes Cabral Tenorio, Piero Decleva, Sonia Coriani
Version undefined posted 09 July 2021
Posted
Jul 09, 2021
10.26434/chemrxiv-2021-9ww0c-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A close-up look at the chemical space of commercially available building blocks for medicinal chemistry

, Authors: Yuliana Zabolotna, Dmitriy Volochnyuk, Sergey Ryabukhin, Dragos Horvath, Kostiantyn Gavrylenko, Gilles Marcou, Yurii Moroz, Olexandr Oksiuta, Alexandre Varnek
Version undefined posted 09 July 2021
Posted
Jul 09, 2021
10.26434/chemrxiv-2021-clq4h
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Direct Aerobic Generation of a Ferric Hydroperoxo Intermediate via a Preorganized Secondary Coordination Sphere

, Authors: Kate Jesse, Sophie Anferov, Kelsey Collins, Juan Valdez-Moreira, Alexander Filatov, John Anderson
Version undefined posted 09 July 2021
Posted
Jul 09, 2021
10.26434/chemrxiv-2021-f74dt
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Detection of single amino acid differences in haemoglobin from blood samples using a nanopore

, Authors: Gang Huang, Roderick Corstiaan Abraham Versloot, Giovanni Maglia
Version undefined posted 09 July 2021
Posted
Jul 09, 2021
10.26434/chemrxiv-2021-7gb4h
 
Category: Nanoscience
,
Working Paper
, Title:

European Registry of Materials: global, unique identifiers for (undisclosed) nanomaterials

, Authors: Jeaphianne van Rijn, Antreas Afantitis, Mustafa Culha, Maria Dusinska, Thomas Exner, Nina Jeliazkova, Eleonora Marta Longhin, Iseult Lynch, Georgia Melagraki, Penny Nymark, Anastasios G. Papadiamantis, David A. Winkler, Hulya Yilmaz, Egon Willighagen
Version undefined posted 09 July 2021
Posted
Jul 09, 2021
10.26434/chemrxiv-2021-65894
 
Category: Catalysis
,
Working Paper
, Title:

From Photoredox Catalysis to the Direct Excitation of EthynylBenziodoXolones: Accessing Alkynylated Quaternary Carbons from Alcohols via Oxalates

, Authors: Stephanie G. E. Amos, Diana Cavalli, Franck Le Vaillant, Jerome Waser
Version undefined posted 09 July 2021
Posted
Jul 09, 2021
10.26434/chemrxiv-2021-56f12
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Unusually Strong Long-range Electronic Coupling Across Redox-Active Bridges in M3+/M4+ Mixed-Valence Complexes of Group 4 Congeners

, Authors: Colby Seth Bell, Nathan J. DeYonker, Curtis E. Moore, Kensha Marie Clark
Version undefined posted 09 July 2021
Posted
Jul 09, 2021
10.26434/chemrxiv-2021-f6rns
 
Category: Energy
,
Working Paper
, Title:

3D-printed hierarchical pillar array electrodes for high performance semi-artificial photosynthesis

, Authors: Jenny Zhang, Xiaolong Chen, Joshua Lawrence, Laura Wey, Qingshen Jing, Sohini Kar-Narayan, Lukas Schertel, Silvia Vignolini, Christopher Howe
Version undefined posted 09 July 2021
Posted
Jul 09, 2021
10.26434/chemrxiv-2021-rrg7q-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Extended characterization of petroleum aromatics using off-line LC-GC-MS

, Authors: Khoa Huynh, Annette Eva Jensen, Jonas Sundberg
Version undefined posted 09 July 2021
Posted
Jul 09, 2021
10.26434/chemrxiv-2021-9rq1k
 
Category: Catalysis
,
Working Paper
, Title:

Cavity Catalysis: Modifying Linear Free-energy Relationship under Cooperative Vibrational Strong Coupling

, Authors: Jino GEORGE, Jyoti Lather, Thabassum Ahammad N. K., Jaibir Singh
Version undefined posted 09 July 2021
Posted
Jul 09, 2021
10.26434/chemrxiv-2021-97v8x
 
Category: Catalysis
,
Working Paper
, Title:

Modulating Electric Field Distribution by Alkali Cations for CO2 Electroreduction in Strongly Acidic Medium

, Authors: Jun Gu, Shuo Liu, Weiyan Ni, Wenhao Ren, Sophia Haussener, Xile Hu
Version undefined posted 09 July 2021
Posted
Jul 09, 2021
10.26434/chemrxiv-2021-zgq9k
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

How Stable Are 2H-MoS2 Edges Under Hydrogen Evolution Reaction Conditions?

, Authors: Nawras Abidi, Audrey Bonduelle-Skrzypczak, Stephan Steinmann
Version undefined posted 12 July 2021
Posted
Jul 12, 2021
10.26434/chemrxiv-2021-63rbf-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Tuning the excited state properties of [2.2]paracyclophane-based antennas to ensure efficient sensitization of lanthanide ions or singlet oxygen generation.

, Authors: Shiqi Wu, Laura Abad Galan, Margaux Roux, François Riobé, Boris Le Guennic, Yannick Guyot, Tangui Le Bahers, Laurent Micouin, Olivier Maury, Erica Benedetti
Version undefined posted 12 July 2021
Posted
Jul 12, 2021
10.26434/chemrxiv-2021-cqbws
 
Category: Chemical Education
,
Working Paper
, Title:

Ten Essential Delocalization Learning Outcomes: How Well Are They Achieved?

, Authors: Myriam S. Carle, Romeo Junior El Issa, Nicolas Pilote, Alison B. Flynn
Version undefined posted 12 July 2021
Posted
Jul 12, 2021
10.26434/chemrxiv-2021-c12b9-v2
 
Category: Materials Science
,
Working Paper
, Title:

Bayesian optimization of nanoporous materials

, Authors: Aryan Deshwal, Cory Simon, Janardhan Rao Doppa
Version undefined posted 12 July 2021
Posted
Jul 12, 2021
10.26434/chemrxiv-2021-4624n-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

An Integrative Resource for Network-Based Investigation of COVID-19 Combinatorial Drug Repositioning and Mechanism of Action

, Authors: A K M Azad, Shadma Fatima, Alexander Capraro, Shafagh A. Waters, Fatemeh Vafaee
Version undefined posted 12 July 2021
Posted
Jul 12, 2021
10.26434/chemrxiv-2021-tk6rt-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Double Excitations in Molecules from Ensemble Density Functionals: Theory and Approximations

, Authors: Tim Gould, Leeor Kronik, Stefano Pittalis
Version undefined posted 12 July 2021
Posted
Jul 12, 2021
10.26434/chemrxiv-2021-kfr3s-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Profiling the proteome-wide selectivity of diverse electrophiles

, Authors: Patrick R. A. Zanon, Fengchao Yu, Patricia Musacchio, Lisa Lewald, Michael Zollo, Kristina Krauskopf, Dario Mrdović, Patrick Raunft, Thomas E. Maher, Marko Cigler, Christopher Chang, Kathrin Lang, F. Dean Toste, Alexey I. Nesvizhskii, Stephan M. Hacker
Version undefined posted 12 July 2021
Posted
Jul 12, 2021
10.26434/chemrxiv-2021-w7rss-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis via Biomimetic Late-stage Heterocyclization, Assignment of the Relative Configuration and Biological Evalu-ation of the Nitraria Alkaloid (±)-Nitrabirine

, Authors: Mervic Dongock Kagho, Helen Hintersatz, Andreas Ihle, Haoxuan Zeng, Hedda Schrey, Wera Colisi, Philipp Klahn, Marc Stadler, Clemens Bruhns, Tobias Rüffer, Heinrich Lang, Klaus Banert
Version undefined posted 12 July 2021
Posted
Jul 12, 2021
10.26434/chemrxiv-2021-f3r8h
 
Category: Organic Chemistry
,
Working Paper
, Title:

Asymmetric Total Synthesis of Clionastatins A and B

, Authors: Wei Ju, Xudong Wang, Hailong Tian, Jinghan Gui
Version undefined posted 12 July 2021
Posted
Jul 12, 2021
10.26434/chemrxiv-2021-q9rcr
 
Category: Catalysis
,
Working Paper
, Title:

Manganese-Catalyzed Dehydrogenative Silylation of Alkenes Following Two Paral-lel Pathways

, Authors: Stefan Weber, Manual Glavic, Berthold Stöger, Ernst Pittenauer, Luis Veiros, Karl Kirchner
Version undefined posted 12 July 2021
Posted
Jul 12, 2021
10.26434/chemrxiv-2021-n35tz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Catch the next designer drug: A comparison of methods for predicting in vitro pharmacological profiles using molecular fingerprints

, Authors: kedan he
Version undefined posted 12 July 2021
Posted
Jul 12, 2021
10.26434/chemrxiv-2021-96vd4
 
Category: Catalysis
,
Working Paper
, Title:

Low-Valent Tungsten Catalysis Enables Site-Selective Isomerization–Hydroboration of Unactivated Alkenes

, Authors: Tanner Jankins, Raul Martin-Montero, Phillippa Cooper, Ruben Martin, Keary Engle
Version undefined posted 12 July 2021
Posted
Jul 12, 2021
10.26434/chemrxiv-2021-kn5xp
 
Category: Materials Chemistry
,
Working Paper
, Title:

Enhanced visible light absorption in layered Cs3Bi2Br9 through mixed-valence Sn(II) / Sn(IV) doping

, Authors: Chantalle Krajewska, Seán Kavanagh, Lina Zhang, Dominik Kubicki, Krishanu Dey, Krzysztof Gałkowski, Clare Grey, Samuel Stranks, Aron Walsh, David Scanlon, Robert Palgrave
Version undefined posted 12 July 2021
Posted
Jul 12, 2021
10.26434/chemrxiv-2021-k2d20
 
Category: Materials Science
,
Working Paper
, Title:

Supervised Machine Learning Classification Algorithms for Detection of Fracture Location in Dissimilar Friction Stir Welded Joints

, Authors: Akshansh Mishra
Version undefined posted 12 July 2021
Posted
Jul 12, 2021
10.26434/chemrxiv-2021-cn2z8
 
Category: Energy
,
Working Paper
, Title:

Convolutional Neural Networks for High Throughput Screening of Catalyst Layer Inks for Polymer Electrolyte Fuel Cells

, Authors: Mohammad Javad Eslamibidgoli, Fabian P. Tipp, Jenia Jistev, Jasna Jankovic, Michael H. Eikerling, Kourosh Malek
Version undefined posted 12 July 2021
Posted
Jul 12, 2021
10.26434/chemrxiv-2021-qz14x
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Photoinduced bond oscillations in ironpentacarbonylFe(CO)5 give delayed, synchronous bursts of carbonmonoxide(CO) release

, Authors: Ambar Banerjee, Michael R. Coates, Markus Kowalewski, Hampus Wikmark, Raphael M. Jay, Philippe Wernet, Michael Odelius
Version undefined posted 12 July 2021
Posted
Jul 12, 2021
10.26434/chemrxiv-2021-t78js-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Long-range interactions boost singlet exciton diffusion in nanofibers of $\pi$-extended polymer chains

, Authors: Suryoday Prodhan, Samuele Giannini, Linjun Wang, David Beljonne
Version undefined posted 12 July 2021
Posted
Jul 12, 2021
10.26434/chemrxiv-2021-6s3s3
 
Category: Organic Chemistry
,
Working Paper
, Title:

3D Computer Vision Models Predict DFT-Level HOMO-LUMO Gap Energies from Force-Field-Optimized Geometries

, Authors: Michael R. Maser, Sarah E. Reisman
Version undefined posted 12 July 2021
Posted
Jul 12, 2021
10.26434/chemrxiv-2021-11r61
 
Category: Energy
,
Working Paper
, Title:

Photo Rechargeable Li-Ion Batteries using Nanorod Heterostructure Electrodes

, Authors: Narayanan Tharangattu Narayanan, Amar Kumar, Pallavi Thakur, Rahul Sharma, Anand Puthirath, Ajayan Pulickel
Version undefined posted 12 July 2021
Posted
Jul 12, 2021
10.26434/chemrxiv-2021-fhzsn
 
Category: Materials Science
,
Working Paper
, Title:

Deep Convolutional Neural Network Algorithm for Prediction of the Mechanical Properties of Friction Stir Welded Copper Joints from its Microstructures

, Authors: Akshansh Mishra, Asmita Suman
Version undefined posted 13 July 2021
Posted
Jul 13, 2021
10.26434/chemrxiv-2021-n6mn7
 
Category: Materials Chemistry
,
Working Paper
, Title:

Probing the Edges between Stability and Degradation of a Series of ZnSe-Based Layered Hybrid Semiconductors

, Authors: Mengwen Yan, Jeremy Feldblyum, Alan Chen, Christopher Myers, Gregory John, Vincent Meyers
Version undefined posted 13 July 2021
Posted
Jul 13, 2021
10.26434/chemrxiv-2021-2j98p
 
Category: Organic Chemistry
,
Working Paper
, Title:

Taming Unhindered Alkyl Azides by Intramolecular Hydrogen-Azide Interaction for Discriminative Conjugation onto Alkyl Diazides

, Authors: Koshiro Maegawa, Hiroki Tanimoto, Seiji Onishi, Takenori Tomohiro, Tsumoru Morimoto, Kiyomi Kakiuchi
Version undefined posted 13 July 2021
Posted
Jul 13, 2021
10.26434/chemrxiv-2021-mcmcq
 
Category: Catalysis
,
Working Paper
, Title:

Atmospheric Nitrogen Fixation via a Porous Coordination Polymer Platform with Bridging Dinitrogen Anions

, Authors: Yan Xiong, Bang Li, Yuming Gu, Tong Yan, Zhigang Ni, Shuhua Li, Jing-Lin Zuo, Jing Ma, Zhong Jin
Version undefined posted 13 July 2021
Posted
Jul 13, 2021
10.26434/chemrxiv-2021-j72z6
 
Category: Nanoscience
,
Working Paper
, Title:

The Impact of Surface Chemistry on Gold Nanorods Uptake in Stem Cell-derived Therapeutic Cells

, Authors: Marilyn Mackiewicz, Grant Marquart, Jonathan Stoddard, Trevor McGill, Karen Kinnison, Richard Hugo, Renee Ryals, Scott Schubert, Felicia Zhou
Version undefined posted 13 July 2021
Posted
Jul 13, 2021
10.26434/chemrxiv-2021-fhcv5
 
Category: Physical Chemistry
,
Working Paper
, Title:

Interaction of nanoparticles with lipid films: the role of symmetry

, Authors: Lucrezia Caselli, Andrea Ridolfi, Gaetano Mangiapia, Pierfrancesco Maltoni, Jean-Francois Moulin, Debora Berti, Nina-Juliane Steinke, Emil Gustafsson, Tommy Nylander, Costanza Montis
Version undefined posted 13 July 2021
Posted
Jul 13, 2021
10.26434/chemrxiv-2021-fpp4n
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Jahn-Teller Effects in a Vanadate-Stabilized Manganese-Oxo Cubane Water Oxidation Catalyst

, Authors: Sebastian Mai, Marcus Holzer, Anastasia Andreeva, Leticia González
Version undefined posted 13 July 2021
Posted
Jul 13, 2021
10.26434/chemrxiv-2021-1dv37
 
Category: Physical Chemistry
,
Working Paper
, Title:

Bimodal Evans−Polanyi Relationships in Hydrogen Atom Transfer from C(sp3)--H Bonds to the Cumyloxyl Radical. A Combined Time-Resolved Kinetic and Computational Study

, Authors: Michela Salamone, Marco Galeotti, Eduardo Romero-Montalvo, Jeffrey van Santen, Benjamin Groff, James Mayer, Gino DiLabio, Massimo Bietti
Version undefined posted 13 July 2021
Posted
Jul 13, 2021
10.26434/chemrxiv-2021-tszk1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Inhibition of the Hexamerization of SARS-CoV-2 Endoribonuclease and Modeling of RNA Structures Bound to the Hexamer

, Authors: Duy Tran, Yuta Taira, Takumi Ogawa, Ryoga Misu, Yoshiki Miyazawa, Akio Kitao
Version undefined posted 13 July 2021
Posted
Jul 13, 2021
10.26434/chemrxiv-2021-s7c7m
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Rapid, Presumptive Identification of Seed-Based Toxins using Direct Analysis in Real Time Mass Spectrometry (DART-MS) and its Variants

, Authors: Edward Sisco, Natalie Damaso, Elizabeth L. Robinson, James M. Robertson, Thomas P. Forbes
Version undefined posted 13 July 2021
Posted
Jul 13, 2021
10.26434/chemrxiv-2021-w0d82
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In silico identification and validation of organic triazole based ligands as potential inhibitory drug compounds of SARS-CoV-2 main protease

, Authors: Vishmapratap Sur, Madhab Kumar Sen, Kateřina Komrsková
Version undefined posted 13 July 2021
Posted
Jul 13, 2021
10.26434/chemrxiv-2021-wk8d1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Operando spectroelectrochemistry of redox state kinetics in water-oxidation IrOx electrocatalysts

, Authors: Carlota Bozal-Ginesta, Reshma R. Rao, Camilo A. Mesa, Xinyi Liu, Sam A.J. Hillman, Ifan E.L. Stephens, James R. Durrant
Version undefined posted 14 July 2021
Posted
Jul 14, 2021
10.26434/chemrxiv-2021-2sph0
 
Category: Energy
,
Working Paper
, Title:

Evaluating performance and cycle life improvements in the latest generations of prismatic lithium-ion batteries

, Authors: Pontus Svens, Jens Groot, Alexander Smith, Matthew Lacey, Rakel Wreland Lindström, Göran Lindbergh
Version undefined posted 14 July 2021
Posted
Jul 14, 2021
10.26434/chemrxiv-2021-8s60j
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Investigating Novel Thiazolyl-Indazole Derivatives as Scaffolds for SARS-CoV-2 MPro Inhibitors

, Authors: Justin Airas, Catherine A. Bayas, Abdellah N'Ait Ousidi, My Youssef Ait Itto, Aziz Auhmani, Mohamed Loubidi, M'hamed Esseffar, Julie A. Pollock, Carol A. Parish
Version undefined posted 14 July 2021
Posted
Jul 14, 2021
10.26434/chemrxiv-2021-zcmmb-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Wildfire Smoke Impacts on Indoor Air Quality Assessed Using Crowdsourced Data in California

, Authors: Yutong Liang, Deep Sengupta, Mark Joseph Campmier, Joshua Apte, David M. Lunderberg, Allen Goldstein
Version undefined posted 14 July 2021
Posted
Jul 14, 2021
10.26434/chemrxiv-2021-8dnc9-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Powerful Statistical Tests for Ordered Data

, Authors: Jürgen Köfinger, Gerhard Hummer
Version undefined posted 14 July 2021
Posted
Jul 14, 2021
10.26434/chemrxiv-2021-mdt29-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

BH9, a New Comprehensive Benchmark Dataset for Barrier Heights and Reaction Energies: Assessment of Density Functional Approximations and Basis Set Incompleteness Potentials

, Authors: Viki Kumar Prasad, Zhipeng Pei, Simon Edelmann, Alberto Otero-de-la-Roza, Gino DiLabio
Version undefined posted 14 July 2021
Posted
Jul 14, 2021
10.26434/chemrxiv-2021-mdjwx
 
Category: Physical Chemistry
,
Working Paper
, Title:

Increased Excited State Metallicity in Neutral Cr2On Clusters (n < 5) Upon Sequential Oxidation

, Authors: Jacob Garcia, Scott Sayres
Version undefined posted 14 July 2021
Posted
Jul 14, 2021
10.26434/chemrxiv-2021-qjwqh
 
Category: Physical Chemistry
,
Working Paper
, Title:

Electronic structure of NdO via slow photoelectron velocity-map imaging spectroscopy of NdO¯

, Authors: Mark Babin, Martin DeWitt, Jessalyn DeVine, David McDonald II, Shuan Ard, Nicholas Shuman, Albert Viggiano, Lan Cheng, Daniel Neumark
Version undefined posted 14 July 2021
Posted
Jul 14, 2021
10.26434/chemrxiv-2021-mkt6v
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Robust ligand-protein docking using an advanced genetic algorithm

, Authors: David Williams, David Kita, Eric Chang, Douglas Pahel, Qiang Wang
Version undefined posted 14 July 2021
Posted
Jul 14, 2021
10.26434/chemrxiv-2021-kcb55
 
Category: Organic Chemistry
,
Working Paper
, Title:

All Are Aromatic: A 3D Globally Aromatic Cage Containing Five Types of 2D Aromatic Macrocycles

, Authors: Longbin Ren, Yi Han, Xudong Hou, Yong Ni, Jishan Wu
Version undefined posted 14 July 2021
Posted
Jul 14, 2021
10.26434/chemrxiv-2021-bgdql
 
Category: Materials Science
,
Working Paper
, Title:

Singlet and triplet excited-state dynamics of a nonfullerene electron acceptor Y6

, Authors: Shin-ichiro Natsuda, Yuji Sakamoto, Taiki Takeyama, Rei Shirouchi, Toshiharu Saito, Yasunari Tamai, Hideo Ohkita
Version undefined posted 14 July 2021
Posted
Jul 14, 2021
10.26434/chemrxiv-2021-sfwj7
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery of a Potent and Highly Isoform-Selective Inhibitor of the Neglected Ribosomal Protein S6 Kinase Beta 2 (S6K2)

, Authors: Stefan Gerstenecker, Lisa Haarer, Martin Schröder, Mark Kudolo, Martin P. Schwalm, Valentin Wydra, Ricardo Serafim, Apirat Chaikuad, Stefan Knapp, Stefan Laufer, Matthias Gehringer
Version undefined posted 15 July 2021
Posted
Jul 15, 2021
10.26434/chemrxiv-2021-pl2s1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Efficient direct nitrosylation of a-diimine rhenium tricarbonyl complexes to structurally nearly identical higher charge congeners activable towards photo-CO release

, Authors: Sara Nasiri Sovari, Isabelle Kolly, Kevin Schindler, Youri Cortat, Liu Shing-Chi, Aurelien Crochet, Aleksandar Pavic, Fabio Zobi
Version undefined posted 15 July 2021
Posted
Jul 15, 2021
10.26434/chemrxiv-2021-b1qwb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

MEMES: Machine learning framework for Enhanced MolEcular Screening

, Authors: Sarvesh Mehta, Siddhartha Laghuvarapu, Yashaswi Pathak, Aaftaab Sethi, Mallika Alvala, U. Deva Priyakumar
Version undefined posted 15 July 2021
Posted
Jul 15, 2021
10.26434/chemrxiv-2021-nr0vn-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Low-Frequency Vibrational Spectroscopy: A Powerful Tool for Revealing Crystalline Magnetic Structures

, Authors: Zihui Song, Xudong Liu, Anish Ochani, Suling Shen, Qiqi Li, Yiwen Sun, Michael Ruggiero
Version undefined posted 15 July 2021
Posted
Jul 15, 2021
10.26434/chemrxiv-2021-vbm37-v2
 
Category: Catalysis
,
Working Paper
, Title:

QM/MM Study of the Reactivity of Zeolite Bound Methoxy and Carbene Groups

, Authors: Stefan A. F. Nastase, Andrew Logsdail, Richard Catlow
Version undefined posted 15 July 2021
Posted
Jul 15, 2021
10.26434/chemrxiv-2021-xfjfh-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

DeepPocket: Ligand Binding Site Detection and Segmentation using 3D Convolutional Neural Networks

, Authors: Rishal Aggarwal, Akash Gupta, Vineeth Chelur, C. V. Jawahar, U. Deva Priyakumar
Version undefined posted 15 July 2021
Posted
Jul 15, 2021
10.26434/chemrxiv-2021-7fkkx-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Subcutaneous administration of the retrograde transport inhibitor Retro-2.1 formulated in a PLGA-PEG-PLGA thermosensitive hydrogel leads to a sustained release of the drug and a better control of its metabolism in vivo

, Authors: Robin Vinck, Laetitia Anvi Nguyen, Mathilde Munier, Lucie Caramelle, Diana Karpman, Julien Barbier, Jean-Christophe Cintrat, Alain Pruvost, Daniel Gillet
Version undefined posted 15 July 2021
Posted
Jul 15, 2021
10.26434/chemrxiv-2021-862rb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Visualization and Quantification of Geometric Diversity in Metal–Organic Frameworks

, Authors: Thomas C. Nicholas, Eugeny V. Alexandrov, Vladislav A. Blatov, Alexander P. Shevchenko, Davide M. Proserpio, Andrew L. Goodwin, Volker L. Deringer
Version undefined posted 15 July 2021
Posted
Jul 15, 2021
10.26434/chemrxiv-2021-bdkwx
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Patterned Dried Blood Spot Cards for Improved Sampling of Whole Blood

, Authors: Keith R. Baillargeon, Jessica C. Brooks, Philip R. Miljanic, Charles R. Mace
Version undefined posted 15 July 2021
Posted
Jul 15, 2021
10.26434/chemrxiv-2021-b0rpt
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Chemformer: A Pre-Trained Transformer for Computational Chemistry

, Authors: Ross Irwin, Spyridon Dimitriadis, Jiazhen He, Esben Bjerrum
Version undefined posted 15 July 2021
Posted
Jul 15, 2021
10.26434/chemrxiv-2021-v2pnn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis of (±)-Setigerumine I: Biosynthetic Origins of the Elusive Racemic Papaveracaea Isoxazolidine Alkaloids

, Authors: Ana Victoria Serna, László Kürti, Juha Henrik Siitonen
Version undefined posted 15 July 2021
Posted
Jul 15, 2021
10.26434/chemrxiv-2021-m9ltg
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Hidden Hemibonding in the Aqueous Hydroxl Radical

, Authors: Bhaskar Rana, John Herbert
Version undefined posted 15 July 2021
Posted
Jul 15, 2021
10.26434/chemrxiv-2021-2tbjp
 
Category: Organic Chemistry
,
Working Paper
, Title:

Au(I)-Catalyzed 6-endo-dig Cyclizations of Aromatic 1,5-Enynes to 2-(Naphthalen-2-yl)anilines Leading to Divergent Syntheses of Benzo[α]carbazole, Benzo[c,h]cinnoline and Dibenzo[i]phenanthridine Derivatives

, Authors: Jiayue Fu, Bingbing Li, Xiugui Wang, Qida Liang, Xiaoshi Peng, Lu Yang, Tao Wan, Xinxiu Wang, Bin Lin, Maosheng Cheng, Yongxiang Liu
Version undefined posted 15 July 2021
Posted
Jul 15, 2021
10.26434/chemrxiv-2021-fs5qw
 
Category: Catalysis
,
Working Paper
, Title:

Nickel-catalyzed enantioselective annulation/alkynylation and Sonogashira reaction to form C(sp3)-C(sp) and C(sp2)-C(sp) bonds, respectively

, Authors: chen hui, Liao xuebin, Tian Boxue, Yao Licheng, Gu Buming, Zhang Yixuan, Liu Yahu A
Version undefined posted 15 July 2021
Posted
Jul 15, 2021
10.26434/chemrxiv-2021-p517f
 
Category: Nanoscience
,
Working Paper
, Title:

Inactivation of novel coronavirus and alpha variant by photo-renewable CuxO/TiO2 nanocomposites

, Authors: Tetsu Tatsuma, Makoto Nakakido, Takeshi Ichinohe, Yoshinori Kuroiwa, Kengo Tomioka, Chang Liu, Nobuhiro Miyamae, Tatsuya Onuki, Kouhei Tsumoto, Kazuhito Hashimoto, Toru Wakihara
Version undefined posted 16 July 2021
Posted
Jul 16, 2021
10.26434/chemrxiv-2021-tnrs7
 
Category: Materials Chemistry
,
Working Paper
, Title:

Diamond Membrane Production: The Critical Role of Radicals in the Non-Contact Electrochemical Etching of sp2 Carbon

, Authors: Josh Tully, Emily Braxton, Sam Cobb, Ben Breeze, Matthew Markham, Mark Newton, Paramaconi Rodriguez, Julie Macpherson
Version undefined posted 16 July 2021
Posted
Jul 16, 2021
10.26434/chemrxiv-2021-bjvn9
 
Category: Materials Science
,
Working Paper
, Title:

Conversational Artificial Intelligence/Natural Language Processing Algorithms for Modeling and Research Summarization of Friction Stir Welded Aluminum Joints

, Authors: Akshansh Mishra
Version undefined posted 16 July 2021
Posted
Jul 16, 2021
10.26434/chemrxiv-2021-hbxdx
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Catalytic Reduction of Dinitrogen into Ammonia and Hydrazine Using Chromium Complexes Bearing PCP-Type Pincer Ligand

, Authors: Yuya Ashida, Akihito Egi, Kazuya Arashiba, Hiromasa Tanaka, Shogo Kuriyama, Kazunari Yoshizawa, Yoshiaki Nishibayashi
Version undefined posted 16 July 2021
Posted
Jul 16, 2021
10.26434/chemrxiv-2021-43mww
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The Brazilian Compound Library (BraCoLi) Database: A Brazilian Repository of Chemical and Biological Information for Drug Design

, Authors: Gabriel Corrêa Veríssimo, Valtair Severino dos Santos Junior, Ingrid Ariela do Rosário de Almeida, Marina Sant'Anna Mitraud Ruas, Lukas Galuppo Coutinho, Renata Barbosa de Oliveira, Vinicius Gonçalves Maltarollo, Ricardo José Alves
Version undefined posted 16 July 2021
Posted
Jul 16, 2021
10.26434/chemrxiv-2021-lwrcx-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Divergent Stereochemical Outcomes in the Insertion of Donor/Donor Carbenes into the C–H Bonds of Stereogenic Centers

, Authors: Sarah Dishman, Croix Laconsay, James Fettinger, Dean Tantillo, Jared Shaw
Version undefined posted 16 July 2021
Posted
Jul 16, 2021
10.26434/chemrxiv-2021-h06nc-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

MB-Fit: Software Infrastructure for Data-Driven Many-Body Potential Energy Functions

, Authors: Ethan Bull-Vulpe, Marc Riera, Andreas Goetz, Francesco Paesani
Version undefined posted 16 July 2021
Posted
Jul 16, 2021
10.26434/chemrxiv-2021-pjr3l-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Pre-Nucleation Clusters Predict Crystal Structures in Models of Chiral Molecules

, Authors: John E. Carpenter, Michael Gruenwald
Version undefined posted 16 July 2021
Posted
Jul 16, 2021
10.26434/chemrxiv-2021-k4v9r
 
Category: Energy
,
Working Paper
, Title:

Decoupling bulk and interfacial contributions to performance in localized high concentration electrolytes for Li metal batteries

, Authors: Richard May, Julia Hestenes, Lauren Marbella
Version undefined posted 16 July 2021
Posted
Jul 16, 2021
10.26434/chemrxiv-2021-754q4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Membrane fusion mediated by non-covalent binding of re-engineered cholera toxin assemblies to glycolipids

, Authors: Sarah Wehrum, Daniel J Williamson, Lina Siukstaite, Thomas R Branson, Taras Sych, Josef Madl, Gemma C Wildsmith, Wenyue Dai, James F Ross, Maren Thomsen, Michael E Webb, Winfried Römer, W Bruce Turnbull
Version undefined posted 16 July 2021
Posted
Jul 16, 2021
10.26434/chemrxiv-2021-j9stg
 
Category: Materials Chemistry
,
Working Paper
, Title:

Routescore: Punching the Ticket to More Efficient Materials Development

, Authors: Martin Seifrid, Riley J. Hickman, Andrés Aguilar-Granda, Cyrille Lavigne, Jenya Vestfrid, Tony C. Wu, Théophile Gaudin, Emily J. Hopkins, Alán Aspuru-Guzik
Version undefined posted 16 July 2021
Posted
Jul 16, 2021
10.26434/chemrxiv-2021-k0qx5
 
Category: Catalysis
,
Working Paper
, Title:

C-N triple bond cleavage via trans-membrane hydrogenation

, Authors: Yuxuan Zhang, Nikolay Kornienko
Version undefined posted 16 July 2021
Posted
Jul 16, 2021
10.26434/chemrxiv-2021-5ksw3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Oxidation of Electron-Deficient Phenols Mediated by Hypervalent Iodine(V) Reagents: Fundamental Mechanistic Features Revealed by a DFT-Based Investigation

, Authors: Mona Jalali, Alex Bissember, Brian Yates, Sarah Wengryniuk, Alireza Ariafard
Version undefined posted 16 July 2021
Posted
Jul 16, 2021
10.26434/chemrxiv-2021-1590n
 
Category: Physical Chemistry
,
Working Paper
, Title:

Femtosecond X-ray Spectroscopy Directly Quantifies Transient Excited State Mixed Valency and Subsequent Vibronic Dynamics

, Authors: Chelsea Liekhus-Schmaltz, Zachary Fox, Amity Andersen, Kasper Kjaer, Roberto Alonso-Mori, Elisa Biasin, Julia Carlstad, Matthieu Chollet, James Gaynor, James Glownia, Kiryong Hong, Thomas Kroll, Jae Hyuk Lee, Benjamin Poulter, Marco Reinhard, Dimosthenis Sokaras, Yu Zhang, Gilles Doumy, Anne-Marie March, Stephen Southworth, Shaul Mukamel, Amy Cordones-Hahn, Robert Schoenlein, Niranjan Govind, Munira Khalil
Version undefined posted 16 July 2021
Posted
Jul 16, 2021
10.26434/chemrxiv-2021-1z3kq
 
Category: Organic Chemistry
,
Working Paper
, Title:

Thioderivatives of Resorcin[4]arene and Pyrogallol[4]arene: Are thiols tolerated in the self-assembly process?

, Authors: Suren Nemat, Konrad Tiefenbacher
Version undefined posted 16 July 2021
Posted
Jul 16, 2021
10.26434/chemrxiv-2021-12f3r
 
Category: Organic Chemistry
,
Working Paper
, Title:

Diarylation of N- and O-nucleophiles through a metal-free cascade reaction

, Authors: Erika Linde, David Bulfield, Gabriella Kervefors, Nibadita Purkait, Berit Olofsson
Version undefined posted 16 July 2021
Posted
Jul 16, 2021
10.26434/chemrxiv-2021-rlr12
 
Category: Organic Chemistry
,
Working Paper
, Title:

A General Strategy to the Intracellular Sensing of Glycosidases using AIE-Based Glycoclusters

, Authors: Lei Dong, Min-Yu Zhang, Hai-Hao Han, Yi Zang, Guo-Rong Chen, Jia Li, Xiao-Peng He, Sebastien Vidal
Version undefined posted 16 July 2021
Posted
Jul 16, 2021
10.26434/chemrxiv-2021-r5f05
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic Carbochlorocarbonylation of Unsaturated Hydrocarbons via C–COCl Bond Cleavage

, Authors: Elliott Denton, Yong Ho Lee, Sven Roediger, Philip Boehm, Maximillian Fellert, Bill Morandi
Version undefined posted 16 July 2021
Posted
Jul 16, 2021
10.26434/chemrxiv-2021-tw67z
 
Category: Physical Chemistry
,
Working Paper
, Title:

Many-Worlds QM Tested by Quantum Chemistry: a New Kind of Reaction Rate

, Authors: Frank Tipler
Version undefined posted 19 July 2021
Posted
Jul 19, 2021
10.26434/chemrxiv-2021-bw7nz
 
Category: Materials Chemistry
,
Working Paper
, Title:

Bagasse derived C@Fe3C/Fe3O4 composite: An Approach towards low cost electrocatalyst for oxygen reduction reaction

, Authors: Rashmi Manippady, Ziyauddin Khan, Akshaya Samal, Manav Saxena
Version undefined posted 19 July 2021
Posted
Jul 19, 2021
10.26434/chemrxiv-2021-kqntm-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Selective Crystallization of Four Bis(phthalocyaninato)lanthanoid(III) Polymorphs

, Authors: Maegan Mullenax, Claire Besson
Version undefined posted 19 July 2021
Posted
Jul 19, 2021
10.26434/chemrxiv-2021-6lv89-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Structural and Spectroscopic Characterization of Pyrene Derived Carbon Nano Dots: A Single Particle Level Analysis

, Authors: Gayatri Batra, Shubham Sharma, Kush Kaushik, Chethana Rao, Pawan Kumar, Krishan Kumar, Subrata Ghosh, Deep Jariwala, Eric A. Stach, Aditya Yadav, Chayan Kanti Nandi
Version undefined posted 19 July 2021
Posted
Jul 19, 2021
10.26434/chemrxiv-2021-8gl92-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Origin of The Failure of Density Functional Theories in Predicting Inverted Singlet-Triplet Gaps

, Authors: Soumen Ghosh, Kalishankar Bhattacharyya
Version undefined posted 19 July 2021
Posted
Jul 19, 2021
10.26434/chemrxiv-2021-b1qph-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Functionalization of mono- and bimetallic MIL-100(Al,Fe) MOFs by ethylenediamine: post-functionalization, Brønsted acido-basicity and unique CO2 sorption behaviour

, Authors: Timothy Steenhaut, Luca Fusaro, Koen Robeyns, Séraphin Lacour, Xiao Li, Julien G. Mahy, Véronique Louppe, Nicolas Grégoire, Gabriella Barozzino-Consiglio, Jean-François Statsijns, Carmela Aprile, Yaroslav Filinchuk, Sophie Hermans
Version undefined posted 19 July 2021
Posted
Jul 19, 2021
10.26434/chemrxiv-2021-hzbc5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Structure and Biosynthesis of Myxofacyclines: Unique Myxobacterial Polyketides Featuring Varying and Unprecedented Heterocycles

, Authors: Alexander Popoff, Joachim Hug, Sebastian Walesch, Ronald Garcia, Lena Keller, Rolf Müller
Version undefined posted 19 July 2021
Posted
Jul 19, 2021
10.26434/chemrxiv-2021-qklc0
 
Category: Materials Chemistry
,
Working Paper
, Title:

Titanium carbide MXene shows an electrochemical anomaly in water-in-salt electrolytes

, Authors: Xuehang Wang, Tyler S. Mathis, Yangyunli Sun, Wan-Yu Tsai, Netanel Shpigel, Hui Shao, Danzhen Zhang, Kanit Hantanasirisakul, Fyodor Malchick, Nina Balke, De-en Jiang, Patrice Simon, Yury Gogotsi
Version undefined posted 19 July 2021
Posted
Jul 19, 2021
10.26434/chemrxiv-2021-8lc01
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Generalizable Features of Interfacial Water Structure Predict the Hydrophobicity of Chemically Heterogeneous Surfaces

, Authors: Bradley Dallin, Atharva Kelkar, Reid Van Lehn
Version undefined posted 19 July 2021
Posted
Jul 19, 2021
10.26434/chemrxiv-2021-1w1nc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predicting the stability and electronic structure of alkali metal aurides

, Authors: Axel Melchor Gaona Carranza, Jesús María Siqueiros, Reyes García Díaz, Jonathan Guerrero Sánchez
Version undefined posted 19 July 2021
Posted
Jul 19, 2021
10.26434/chemrxiv-2021-b43s1
 
Category: Materials Science
,
Working Paper
, Title:

Real-space Imaging of the Multiple Halogen Bonds by Ultrahigh-resolution Scanning Probe Microscopy

, Authors: Dingguan Wang, Zishen Wang, Wei Liu, Arramel Arramel, Siying Zhong, Andrew Wee
Version undefined posted 19 July 2021
Posted
Jul 19, 2021
10.26434/chemrxiv-2021-sg0nd
 
Category: Materials Chemistry
,
Working Paper
, Title:

Immobilized Polythiophene-fullerene on Surfaces: Beyond Photovoltaics

, Authors: Debasis Samanta, Periyamuthu Ramar, B.V Aishwarya
Version undefined posted 19 July 2021
Posted
Jul 19, 2021
10.26434/chemrxiv-2021-057q7
 
Category: Chemical Education
,
Working Paper
, Title:

Guided Inquiry in Sophomore Organic Lecture: Deducing Mechanisms by Reaction Mapping

, Authors: Douglass Taber
Version undefined posted 19 July 2021
Posted
Jul 19, 2021
10.26434/chemrxiv-2021-zg1d4
 
Category: Chemical Education
,
Working Paper
, Title:

Learning H-Coupled 13C NMR in the First Month of Sophomore Organic Lecture

, Authors: Douglass Taber
Version undefined posted 19 July 2021
Posted
Jul 19, 2021
10.26434/chemrxiv-2021-gh36l
 
Category: Catalysis
,
Working Paper
, Title:

CH-π interaction boosts photocatalytic CO2 reduction activity in a noble-metal-free system with a molecular cobalt catalyst anchored on carbon nitride

, Authors: Jia-Wei Wang, Macros Gil Sepulcre, Hai-Hua Huang, Eduardo Solano, Yan-Fei Mu, Antoni Llobet, Gangfeng Ouyang
Version undefined posted 19 July 2021
Posted
Jul 19, 2021
10.26434/chemrxiv-2021-pg6gc
 
Category: Physical Chemistry
,
Working Paper
, Title:

Martini 3 Coarse-Grained Force Field: Small Molecules

, Authors: Riccardo Alessandri, Jonathan Barnoud, Anders S. Gertsen, Ilias Patmanidis, Alex H. de Vries, Paulo C. T. Souza, Siewert J. Marrink
Version undefined posted 19 July 2021
Posted
Jul 19, 2021
10.26434/chemrxiv-2021-1qmq9
 
Category: Energy
,
Working Paper
, Title:

The missing piece: The Ti3C2Tx MXene structure and its role in the outstanding reversibility as negative electrode in sodium ion batteries

, Authors: Chiara Ferrara, Antonio Gentile, Stefano Marchionna, Irene Quinzeni, Martina Fracchia, Paolo Ghigna, Simone Pollastri, Clemens Ritter, Giovanni Maria Vanacore, Riccardo Ruffo
Version undefined posted 19 July 2021
Posted
Jul 19, 2021
10.26434/chemrxiv-2021-w7mvx
 
Category: Physical Chemistry
,
Working Paper
, Title:

The behavior of triplet thymine in a model B-DNA strand. Energetics and spin density localization revealed by ab initio molecular dynamics simulations.

, Authors: Laleh Allahkaram, Antonio MONARI, Elise Dumont
Version undefined posted 19 July 2021
Posted
Jul 19, 2021
10.26434/chemrxiv-2021-788kb
 
Category: Organic Chemistry
,
Working Paper
, Title:

Dimsyl Anion Enables Visible-Light-Promoted Charge Transfer in Cross-Coupling Reactions of Aryl Halides

, Authors: Lei Pan, Maria Victoria Cooke, Amara Spencer, Sébastien Laulhé
Version undefined posted 19 July 2021
Posted
Jul 19, 2021
10.26434/chemrxiv-2021-sz1ww
 
Category: Catalysis
,
Working Paper
, Title:

Anion Dependent Particle Size Control of Platinum Nanoparticles Synthesized in Ethylene Glycol

, Authors: Johanna Schröder, Sarah Neumann, Jonathan Quinson, Matthias Arenz, Sebastian Kunz
Version undefined posted 20 July 2021
Posted
Jul 20, 2021
10.26434/chemrxiv-2021-n0zxn-v2
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Mechanochemical synthesis of eco-friendly fertilizer from eggshell (calcite) and KH2PO4

, Authors: Roger Borges, Amanda Giroto, Rodrigo Klaic, Fernando Wypych, Caue Ribeiro de Oliveira
Version undefined posted 20 July 2021
Posted
Jul 20, 2021
10.26434/chemrxiv-2021-1qw19
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Drug Repurposing for Coronavirus (COVID-19): In Silico Screening of Known Drugs Against the SARS-CoV-2 Spike Protein Bound to Angiotensin Converting Enzyme 2 (ACE2) (6M0J)

, Authors: Konstantinos Kalamatianos
Version undefined posted 20 July 2021
Posted
Jul 20, 2021
10.26434/chemrxiv-2021-v0b70-v5
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Sensitivity Analysis, Calibration and Uncertainty Quantification for Heavy Oil Viscosity Estimates with a Corresponding States Model

, Authors: Diego Volpatto, Lucas Oliveira, Sofia Bittencourt, Danilo Silva, Edson Manoel, Vinicius Girardi
Version undefined posted 20 July 2021
Posted
Jul 20, 2021
10.26434/chemrxiv-2021-9knvm-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

A General Picture of Cucurbit[8]uril Host-Guest Binding

, Authors: Zhaoxi Sun, Zhe Huai, Qiaole He, Zhirong Liu
Version undefined posted 20 July 2021
Posted
Jul 20, 2021
10.26434/chemrxiv-2021-b7l87
 
Category: Catalysis
,
Working Paper
, Title:

Development and Molecular Understanding of a Pd-catalyzed Cyanation of Aryl Boronic Acids Enabled by High-Throughput Experimentation and Data Analysis

, Authors: Jordan De Jesus Silva, Niccolò Bartalucci, Benson Jelier, Samantha Grosslight, Tobias Gensch, Claas Schünemann, Bernd Müller, Paul C. J. Kamer, Christophe Copéret, Matthew S. Sigman, Antonio Togni
Version undefined posted 20 July 2021
Posted
Jul 20, 2021
10.26434/chemrxiv-2021-h1596
 
Category: Catalysis
,
Working Paper
, Title:

The Role of (tBuPOCOP)Ir(I) and iridium(III) Pincer Complexes in the Catalytic Hydrogenolysis of Silyl Triflates into Hydrosilanes

, Authors: Gabriel Durin, Jean-Claude Berthet, Emmanuel Nicolas, Pierre Thuéry, Thibault Cantat
Version undefined posted 20 July 2021
Posted
Jul 20, 2021
10.26434/chemrxiv-2021-2cff1
 
Category: Materials Science
,
Working Paper
, Title:

Are substitutes to Cd-based quantum dots in displays more sustainable, effective, and cost competitive? An alternatives assessment approach

, Authors: Aude Bechu, Subhasis Ghoshal, Audrey Moores, Niladri Basu
Version undefined posted 20 July 2021
Posted
Jul 20, 2021
10.26434/chemrxiv-2021-sjv53
 
Category: Energy
,
Working Paper
, Title:

Unexpected Inverse Correlations and Cooperativity in Ion-pair Phase Transfer

, Authors: Nitesh Kumar, Aurora Clark
Version undefined posted 20 July 2021
Posted
Jul 20, 2021
10.26434/chemrxiv-2021-22bjk
 
Category: Analytical Chemistry
,
Working Paper
, Title:

PNA Microprobe for Label-Free Detection of Nucleic Acid Repeat Mutations

, Authors: Mohtashim Shamsi, Narges Asefifeyzabadi, Grace Durocher, Kizito-Tshitoko Tshilenge, Lisa Ellerby
Version undefined posted 20 July 2021
Posted
Jul 20, 2021
10.26434/chemrxiv-2021-p9f5h
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

JAEGER – Hunting for Antimalarials with Generative Chemistry

, Authors: William Godinez, Eric Ma, Alexander Chao, Luying Pei, Peter Skewes-Cox, Stephen Canham, Jeremy Jenkins, Joseph Young, Eric Martin, Armand Guiguemde
Version undefined posted 20 July 2021
Posted
Jul 20, 2021
10.26434/chemrxiv-2021-5t5xx
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Rapid fabrication by digital light processing 3D printing of a SlipChip with movable ports for local delivery to ex vivo organ cultures

, Authors: Megan Catterton, Alexander Ball, Rebecca Pompano
Version undefined posted 20 July 2021
Posted
Jul 20, 2021
10.26434/chemrxiv-2021-2s2lw
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic Resonance of Ammonia Synthesis by Dynamic Ruthenium Crystal Strain

, Authors: Gerhard Wittreich, Shizhong Liu, Paul Dauenhauer, Dionisios Vlachos
Version undefined posted 20 July 2021
Posted
Jul 20, 2021
10.26434/chemrxiv-2021-b8kgr
 
Category: Polymer Science
,
Working Paper
, Title:

Machine Learning-Guided Discovery of 19F MRI Agents Enabled by Automated Copolymer Synthesis

, Authors: Marcus Reis, Filipp Gusev, Nicolas Taylor, Sang Hun Chung, Matthew Verber, Yueh Lee, Olexandr Isayev, Frank Leibfarth
Version undefined posted 20 July 2021
Posted
Jul 20, 2021
10.26434/chemrxiv-2021-rwr0w
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Comparative Study of Marginalized Graph Kernel and Message Passing Neural Network

, Authors: Yan Xiang, Yu-Hang Tang, Guang Lin, Huai Sun
Version undefined posted 21 July 2021
Posted
Jul 21, 2021
10.26434/chemrxiv-2021-c3w1l-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Modified desolvation method enables simple one-step synthesis of gelatin nanoparticles from different gelatin types with any bloom values

, Authors: Pavel Khramtsov, Oksana Burdina, Sergey Lazarev, Anastasia Novokshonova, Maria Bochkova, Valeria Timganova, Dmitriy Kiselkov, Svetlana Zamorina, Mikhail Rayev
Version undefined posted 21 July 2021
Posted
Jul 21, 2021
10.26434/chemrxiv-2021-8sd68-v2
 
Category: Materials Science
,
Working Paper
, Title:

In-liquid plasma for surface engineering of Cu electrodes with incorporated SiO2 nanoparticles: From micro to nano

, Authors: Pramod V. Menezes, Mohamed M. Elnagar, Mohammad Al-Shakran, Maximilian Eckl, Prashanth W. Menezes, Ludwig A. Kibler, Timo Jacob
Version undefined posted 21 July 2021
Posted
Jul 21, 2021
10.26434/chemrxiv-2021-wk1gm
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Geographical Distribution of Amino Acid Mutations in Human SARS-CoV-2 Orf1ab Poly-Proteins Compared to the Equivalent Reference Proteins from China

, Authors: Kunchur Guruprasad
Version undefined posted 21 July 2021
Posted
Jul 21, 2021
10.26434/chemrxiv-2021-lf2zd-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Local and Regional-Scale Racial and Ethnic Disparities in Air Pollution Determined by Long-Term Mobile Monitoring

, Authors: Sarah Chambliss, Carlos Pinon, Kyle Messier, Brian LaFranchi, Crystal Upperman, Melissa Lunden, Allen Robinson, Julian D. Marshall, Joshua Apte
Version undefined posted 21 July 2021
Posted
Jul 21, 2021
10.26434/chemrxiv-2021-p0mc7-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Ion Exchange Conversion of Na-birnessite to Mg-buserite for Enhanced Cu2+ Removal via Membrane Capacitive Deionization (MCDI)

, Authors: Feihu Li, Yang Bao, Jie Jin, Man Li
Version undefined posted 21 July 2021
Posted
Jul 21, 2021
10.26434/chemrxiv-2021-dvtjw
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Visible Light-triggered Ferroptosis Probe: Visualization, Endoplasmic Reticulum Localization and Photo-induced Lipid Peroxidation

, Authors: Zhibin Song, Zhiming Xing, Jiangyu Yan, Yongxiang Miao, Yawen Ruan, Youkang Zhou, Yingqun Tang, Guorui Li, Jing Huang, Yiyuan Peng
Version undefined posted 21 July 2021
Posted
Jul 21, 2021
10.26434/chemrxiv-2021-xscwd
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

[Fe15]: A Frustrated, Centred Tetrakis Hexahedron

, Authors: Daniel Cutler, Mukesh Singh, Gary Nichol, Marco Evangelisti, Juergen Schnack, Leroy Cronin, Euan Brechin
Version undefined posted 21 July 2021
Posted
Jul 21, 2021
10.26434/chemrxiv-2021-h1rb5
 
Category: Materials Science
,
Working Paper
, Title:

Mechanical properties of unidirectional, porous polymer/ceramic composites for biomedical applications

, Authors: Jordi Seuba, Eric Maire, Jérôme Adrien, Sylvain Meille, Sylvain Deville
Version undefined posted 21 July 2021
Posted
Jul 21, 2021
10.26434/chemrxiv-2021-n3x32
 
Category: Physical Chemistry
,
Working Paper
, Title:

Electronic coherences steer the strong isotope effect in the ultrafast Jahn-Teller structural rearrangement of methane cation upon tunnel ionization

, Authors: Martin Blavier, Ksenia Komarova, Cayo Goncalves, Raphael Levine, Francoise Remacle
Version undefined posted 22 July 2021
Posted
Jul 22, 2021
10.26434/chemrxiv-2021-g5g40
 
Category: Physical Chemistry
,
Working Paper
, Title:

Insights from an information thermodynamics analysis of a synthetic molecular motor

, Authors: Shuntaro Amano, Massimiliano Esposito, Elisabeth Kreidt, David A. Leigh, Emanuele Penocchio, Benjamin M. W. Roberts
Version undefined posted 22 July 2021
Posted
Jul 22, 2021
10.26434/chemrxiv-2021-60k1r
 
Category: Catalysis
,
Working Paper
, Title:

Photoinduced Hydrocarboxylation via Thiol-Catalyzed Delivery of Formate Across Alkenes

, Authors: Sara Alektiar, Zachary Wickens
Version undefined posted 22 July 2021
Posted
Jul 22, 2021
10.26434/chemrxiv-2021-5jq28
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Extensive High-Accuracy Thermochemistry and Group Additivity Values for Halocarbon Combustion Modeling

, Authors: David Farina, Sai Krishna Sirumalla, Emily Mazeau, Richard West
Version undefined posted 22 July 2021
Posted
Jul 22, 2021
10.26434/chemrxiv-2021-1wjw8
 
Category: Catalysis
,
Working Paper
, Title:

Reduction of Sulfur Dioxide to Sulfur Monoxide by Ferrous Porphyrin

, Authors: Aishik Bhattacharya, Arnab Nath, Arnab Ghatak, Abhijit Nayek, Rajat Saha, Somdatta Dey, Abhishek Dey
Version undefined posted 22 July 2021
Posted
Jul 22, 2021
10.26434/chemrxiv-2021-8blf6
 
Category: Physical Chemistry
,
Working Paper
, Title:

Silver cation-mediated dual-emissive Au–Ag bimetallic nanoclusters for pH ratiometric sensing

, Authors: Po Peng, Liu-Xi Zheng, Pan-Yue Wang, Jia-Feng Zhou, Meng Ding, Hao-Di Sun, Bing-Qian Shan, kun zhang
Version undefined posted 22 July 2021
Posted
Jul 22, 2021
10.26434/chemrxiv-2021-t15hk
 
Category: Materials Chemistry
,
Working Paper
, Title:

Efficient molecular emitter

, Authors: Yoshiaki Nishijima, Shinya Morimoto, Armandas Balcytis, Tomoki Hashizume, Ryuske Matsubara, Atsushi Kubono, Naoki To, Ryu Meguya, Junko Morikawa, Saulius Juodkazis
Version undefined posted 22 July 2021
Posted
Jul 22, 2021
10.26434/chemrxiv-2021-4mktw
 
Category: Organic Chemistry
,
Working Paper
, Title:

Catalytic Enantioselective Nucleophilic Desymmetrisation of Phosphonate Esters

, Authors: Michele Formica, Tatiana Rogova, Heyao Shi, Naoto Sahara, Alistair J. M. Farley, Kirsten E. Christensen, Fernanda Duarte, Darren J. Dixon
Version undefined posted 22 July 2021
Posted
Jul 22, 2021
10.26434/chemrxiv-2021-5714s-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Molecular scale chemical imaging of the orientation of an on-surface coordination complex by tip-enhanced Raman spectroscopy

, Authors: Zhen-Feng Cai, Li-Qing Zheng, Yao Zhang, Renato Zenobi
Version undefined posted 22 July 2021
Posted
Jul 22, 2021
10.26434/chemrxiv-2021-q8whq-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

V-dock: fast generation of novel drug-like molecules using machine-learning-based docking score and molecular optimization

, Authors: Jieun Choi, Juyong Lee
Version undefined posted 22 July 2021
Posted
Jul 22, 2021
10.26434/chemrxiv-2021-75t5k
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Photoelectrochemical uranium extraction from uranium mine tailings seepage water

, Authors: Yin Ye, Jian Jin, Yanru Liang, Zemin Qin, Xin Tang, Yanyue Feng, Miao Lv, Shiyu Miao, Cui Li, Fan Chen, Yuheng Wang
Version undefined posted 22 July 2021
Posted
Jul 22, 2021
10.26434/chemrxiv-2021-tx1l3
 
Category: Energy
,
Working Paper
, Title:

Data-driven discovery of small electroactive molecules for energy storage in aqueous redox flow batteries

, Authors: Qi Zhang, Abhishek Khetan, Elif Sorkun, Fang Niu, Andrea Loss, Ilaria Pucher, Süleyman Er
Version undefined posted 22 July 2021
Posted
Jul 22, 2021
10.26434/chemrxiv-2021-t2wqk
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Surfactant-assisted synthesis of titanium nanoMOFs for thin film fabrication

, Authors: María Romero-Angel, Javier Castells-Gil, Víctor Rubio-Giménez, Rob Ameloot, Sergio Tatay, Carlos Martí-Gastaldo
Version undefined posted 22 July 2021
Posted
Jul 22, 2021
10.26434/chemrxiv-2021-j48tn
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Synthetic Studies on the Indane SHIP1 Agonist AQX-1125.

, Authors: Otto Dungan, Shawn Dormann, Sandra Fernandes-Denney, Brian Duffy, Daniel Effiong, William Kerr, John Chisholm
Version undefined posted 22 July 2021
Posted
Jul 22, 2021
10.26434/chemrxiv-2021-vdnql
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Solution additives promoting the onset of MgCO3 nucleation

, Authors: Dimitrios Toroz, Fu Song, Amira Uddin, Gregory A. Chass, Devis Di Tommaso
Version undefined posted 22 July 2021
Posted
Jul 22, 2021
10.26434/chemrxiv-2021-kl62l
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Measurement of Raman Optical Activity with High-Frequency Polarization Modulation

, Authors: Carin R. Lightner, Daniel Gisler, Stefan A. Meyer, Hannah Niese, Robert C. Keitel, David J. Norris
Version undefined posted 22 July 2021
Posted
Jul 22, 2021
10.26434/chemrxiv-2021-pmv2t
 
Category: Organic Chemistry
,
Working Paper
, Title:

Dynamic Amide Formation by Reversible Nitrone Exchange of Potassium Acyltrifluoroborates (KATs) and Hydroxylamines in Aqueous Conditions

, Authors: Yi-Chung Dzeng, Jeffrey Bode
Version undefined posted 23 July 2021
Posted
Jul 23, 2021
10.26434/chemrxiv-2021-zm828
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Essential Terminology Connects NMR and qNMR Spectroscopy to Its Theoretical Foundation

, Authors: Guido Pauli, G. Joseph Ray, Anton Bzhelyansky, Birgit Jaki, Charlotte Corbett, Christina Szabo, Christoph Setinbeck, Dan Sørensen, Damien Jeannerat, Daneel Ferreira, David Lankin, James McAlpine, Jean-Nicholas Dumez, Jonathan Bisson, Krish Krishnamurty, Matthias Niemitz, Michael Nelson, Patrick Giraudeau, Samuli-Petrus Korhonen, Stefan Kuhn, Toru Miura, Lucy Botros
Version undefined posted 23 July 2021
Posted
Jul 23, 2021
10.26434/chemrxiv-2021-l3dhr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Artificial Intelligence-Enhanced Quantum Chemical Method with Broad Applicability

, Authors: Peikun Zheng, Roman Zubatyuk, Wei Wu, Olexandr Isayev, Pavlo O. Dral
Version undefined posted 23 July 2021
Posted
Jul 23, 2021
10.26434/chemrxiv-2021-zk477
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

DECIMER 1.0: Deep Learning for Chemical Image Recognition using Transformers

, Authors: Kohulan Rajan, Achim Zielesny, Christoph Steinbeck
Version undefined posted 23 July 2021
Posted
Jul 23, 2021
10.26434/chemrxiv-2021-9j7wg-v2
 
Category: Materials Science
,
Working Paper
, Title:

Influence of Glass Composition on the Luminescence Mechanisms of CdSe Quantum Dot-Doped Glasses

, Authors: Wenke Li, Xiujian Zhao, Chao Liu, François-Xavier Coudert
Version undefined posted 23 July 2021
Posted
Jul 23, 2021
10.26434/chemrxiv-2021-w9g4h-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Low Density Interior in Supercooled Aqueous Nanodroplets Expels Ions to the Subsurface

, Authors: Shahrazad Moh'd Malek, Victor Kwan, Ivan Saika-Voivod, Styliani Consta
Version undefined posted 23 July 2021
Posted
Jul 23, 2021
10.26434/chemrxiv-2021-1sx22-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Targeted Exploration of Bio-inspired Cascade Reactions: A One-Pot Total Synthesis of Nesteretal A

, Authors: Axel Leblond, Inès Houari, Karine Leblanc, Erwan Poupon, Mehdi Beniddir
Version undefined posted 23 July 2021
Posted
Jul 23, 2021
10.26434/chemrxiv-2021-dppsm-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

High-throughput Screening of Vanadium (IV) Oxide via Continuous Hydrothermal Flow Synthesis Reactor

, Authors: Mai Tran, Elizabeth Rasmussen, Elena Shevchenko, Jie Li
Version undefined posted 23 July 2021
Posted
Jul 23, 2021
10.26434/chemrxiv-2021-kl74l
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Pre- and post-industrial levels of polycyclic aromatic hydrocarbons in sediments from the Estuary and Gulf of St. Lawrence (eastern Canada)

, Authors: Anne Corminboeuf, Jean-Carlos Montero-Serrano, Richard St-Louis, Allyson Dalpé, Yves Gélinas
Version undefined posted 23 July 2021
Posted
Jul 23, 2021
10.26434/chemrxiv-2021-tld2h
 
Category: Catalysis
,
Working Paper
, Title:

Cationic-Palladium Catalyzed Regio- and Stereoselective Dicarbo-functionalization of Unsymmetrical Internal Alkynes

, Authors: Shubham Dutta, Shashank Shandilya, Shengwen Yang, Manash Protim Gogoi, Vincent Gandon, Akhila K. Sahoo
Version undefined posted 23 July 2021
Posted
Jul 23, 2021
10.26434/chemrxiv-2021-l6cp8
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Dual-channel fluorescent probe for the simultaneous monitoring of peroxynitrite and adenosine-5’-triphosphate in cellular applications

, Authors: Luling Wu, Jihong Liu, Xue Tian, Robin Groleau, Hai-Hao Han, Adam Sedgwick, Han-Min Wang, Yang Wang, Yonggang Yang, Fang Huang, Steven Bull, Hua Zhang, Chusen Huang, Yi Zhang, Jia Li, Xiao-Peng He, Ping Li, Bo Tang, Tony James, Jonathan Sessler
Version undefined posted 23 July 2021
Posted
Jul 23, 2021
10.26434/chemrxiv-2021-wlr8s
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Binding and Reactivity of a Nitrile Oral Inhibitor of SARS-CoV-2 Main Protease Revealed by Computational Simulations

, Authors: Carlos A. Ramos-Guzmán, Jose Javier Ruiz-Pernía, Iñaki Tuñón
Version undefined posted 23 July 2021
Posted
Jul 23, 2021
10.26434/chemrxiv-2021-tndbs
 
Category: Materials Science
,
Working Paper
, Title:

Nacre-like alumina composites reinforced by zirconia particles

, Authors: Ronan Henry, Hassan Saad, Sandrine Dankic-Cottrino, Sylvain Deville, Sylvain Meille
Version undefined posted 23 July 2021
Posted
Jul 23, 2021
10.26434/chemrxiv-2021-7xpm9
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Toward sustainable syntheses of Ca-based MOFs

, Authors: Tom Crickmore, Haamidah Begum Sana, Hannah Mitchell, Molly Clark, Darren Bradshaw
Version undefined posted 23 July 2021
Posted
Jul 23, 2021
10.26434/chemrxiv-2021-8p6nh
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Enhanced Stability of MAPbI3 Perovskite Films with Zirconium Phosphate-Phosphonomethylglycine Nanosheets as Additive

, Authors: Nadir Vanni, Diletta Morelli Venturi, Eros Radicchi, Giulia Quaglia, Elena Cambiotti, Loredana Latterini, Filippo De Angelis, FERDINANDO COSTANTINO
Version undefined posted 23 July 2021
Posted
Jul 23, 2021
10.26434/chemrxiv-2021-3b489
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Principle of Chirality Hierarchy in Three-Blade Propeller Systems

, Authors: Shubin Liu
Version undefined posted 23 July 2021
Posted
Jul 23, 2021
10.26434/chemrxiv-2021-03gfk
 
Category: Physical Chemistry
,
Working Paper
, Title:

Fidelity of Robotic Chemical Operations of Homogenous and Heterogeneous Reactions

, Authors: Guoqiang Wang, Bo Xin, Gaobo Wang, Yong Zhang, Yunwen Lu, Lin Guo, Shuhua Li, Chunlin Chen, Xu Cheng, Jing Ma
Version undefined posted 23 July 2021
Posted
Jul 23, 2021
10.26434/chemrxiv-2021-dd9zr
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Quantification and characterization of the sludge generated from synthetic acid mine drainage treatment using sodium ferrate (VI) as an advance oxidation process

, Authors: Alexis Munyengabe, Caliphs Zvinowanda, James Ramontja, John Ngoni Zvimba
Version undefined posted 23 July 2021
Posted
Jul 23, 2021
10.26434/chemrxiv-2021-1m0sj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exploration of the chemical space of DNA-encoded libraries

, Authors: Yuliana Zabolotna, Regina Pikalyova, Dmitriy Volochnyuk, Dragos Horvath, Gilles Marcou, Alexandre Varnek
Version undefined posted 26 July 2021
Posted
Jul 26, 2021
10.26434/chemrxiv-2021-dpbdx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Trapping the Transition State in a [2,3]-Sigmatropic Rearrangement by Applying Pressure

, Authors: Sourabh Kumar, Tim Stauch
Version undefined posted 26 July 2021
Posted
Jul 26, 2021
10.26434/chemrxiv-2021-7d2r7
 
Category: Materials Science
,
Working Paper
, Title:

A first-principles study of hydrogen surface coverage on δ-Pu (100), (111), and (110) surfaces

, Authors: Ryan Mullen, Nir Goldman
Version undefined posted 26 July 2021
Posted
Jul 26, 2021
10.26434/chemrxiv-2021-snx6s
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Evaluation of an Internal Standard for Qualitative DART-MS Analysis of Seized Drugs

, Authors: Edward Sisco, Amber Burns, Elizabeth Schneider, Ikenna Ikpeama
Version undefined posted 26 July 2021
Posted
Jul 26, 2021
10.26434/chemrxiv-2021-5q4mb
 
Category: Catalysis
,
Working Paper
, Title:

On the nature of extra-framework aluminum species and improved catalytic properties in steamed zeolites

, Authors: Konstantin Khivantsev, Nicholas Jaegers, Libor Kovarik, Ja-Hun Kwak, Miroslaw Derewinski, Janos Szanyi
Version undefined posted 26 July 2021
Posted
Jul 26, 2021
10.26434/chemrxiv-2021-qpmws
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Diastereodivergent and Enantioselective Approach to syn- and anti-Diamines: Development of 2-Azatrienes for Cu-Catalyzed Reductive Couplings with Imines that Furnish Allylic Amines

, Authors: Pengfei Zhou, Xinxin Shao, Steven Malcolmson
Version undefined posted 26 July 2021
Posted
Jul 26, 2021
10.26434/chemrxiv-2021-zvdcz-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Huzinaga Projection Embedding for Efficient and Accurate Energies of Systems with Localized Spin-densities

, Authors: Daniel Graham, Xuelan Wen, Dhabih V. Chulhai, Jason Goodpaster
Version undefined posted 26 July 2021
Posted
Jul 26, 2021
10.26434/chemrxiv-2021-cbjd2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Chemical Design of Self-Propelled Janus Droplets

, Authors: Caleb Meredith, Alexander Castonguay, Yu-Jen Chiu, Allan M. Brooks, Pepijn Moerman, Peter Torab, Pak Kin Wong, Ayusman Sen, Darrell Velegol, Lauren Zarzar
Version undefined posted 26 July 2021
Posted
Jul 26, 2021
10.26434/chemrxiv-2021-p7jvq-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Bench-Stable N-Quaternized Ketene N,O-Acetals and Preliminary Evaluation as Reagents in Organic Synthesis

, Authors: Danielle L. McConnell, Alisha M. Blades, Danielle Gomes Rodrigues, Phoebe V. Keyes, Justin C. Sonberg, Caitlin E. Anthony, Sofia Rachad, Olivia M. Simone, Caroline F. Sullivan, Jonathan D. Shapiro, Christopher C. Williams, Benjamin C. Schafer, Amy Glanzer, Holly Hutchinson, Ashley Thayaparan, Zoe Krevlin, Isabella Bote, Yasin Haffary, Sambat Bhandari, Jack A. Goodman, Max Majireck
Version undefined posted 26 July 2021
Posted
Jul 26, 2021
10.26434/chemrxiv-2021-5n593-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Wetting Behavior of Zirconia Nanotubes

, Authors: Swathi Naidu Vakamulla Raghu, Manuela Sonja Killian
Version undefined posted 26 July 2021
Posted
Jul 26, 2021
10.26434/chemrxiv-2021-cgg9j-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Natural Product Scores and Fingerprints Extracted from Artificial Neural Networks.

, Authors: Janosch Menke, Joana Massa, Oliver Koch
Version undefined posted 26 July 2021
Posted
Jul 26, 2021
10.26434/chemrxiv-2021-p5vl3-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Fast and Automated Identification of Reactions with Low Barriers: The Decomposition of 3-Hydroperoxypropanal

, Authors: Maria Harris Rasmussen, Mads Madsen, Jan H. Jensen
Version undefined posted 26 July 2021
Posted
Jul 26, 2021
10.26434/chemrxiv-2021-qvr57-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

First-Principles Plane-Wave-Based Exploration of Cathode and Anode Materials for Li and Na-ion Batteries

, Authors: Christina Ertural, Ralf Stoffel, Peter Christian Müller, Christian Alexander Vogt, Richard Dronskowski
Version undefined posted 26 July 2021
Posted
Jul 26, 2021
10.26434/chemrxiv-2021-cj17s
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Optimal Representation of the Nuclear Ensemble: Application to Electronic Spectroscopy

, Authors: Štěpán Sršeň, Petr Slavíček
Version undefined posted 26 July 2021
Posted
Jul 26, 2021
10.26434/chemrxiv-2021-zrpzx
 
Category: Organic Chemistry
,
Working Paper
, Title:

Fluorine labeling of ortho-phenylenes to facilitate conformational analysis

, Authors: Viraj C. Kirinda, Gopi Nath Vemuri, Nicholas G. Kress, Kaitlyn M. Flynn, Nuwanthika Dilrukshi Kumarage, Briana R. Schrage, David L. Tierney, Christopher J. Ziegler, C. Scott Hartley
Version undefined posted 26 July 2021
Posted
Jul 26, 2021
10.26434/chemrxiv-2021-w4sb3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

UniDecCD: Deconvolution of Charge Detection-Mass Spectrometry Data

, Authors: Marius Kostelic, Ciara Zak, Yang Liu, Victor Chen, Zhuchun Wu, Jared Sivinski, Eli Chapman, Michael Marty
Version undefined posted 26 July 2021
Posted
Jul 26, 2021
10.26434/chemrxiv-2021-d2d6z
 
Category: Materials Chemistry
,
Working Paper
, Title:

Electrically fueled active supramolecular materials

, Authors: Zhibin Guan, Serxho Selmani, Eric Schwartz, Justin Mulvey, Hong Wei, Adam Grosvirt-Dramen, Wyeth Gibson, Allon Hochbaum, Joseph Patterson, Regina Ragan
Version undefined posted 26 July 2021
Posted
Jul 26, 2021
10.26434/chemrxiv-2021-h6ls0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

De novo drug design using reinforcement learning with graph-based deep generative models

, Authors: Sara Romeo Atance, Juan Viguera Diez, Ola Engkvist, Simon Olsson, Rocío Mercado
Version undefined posted 26 July 2021
Posted
Jul 26, 2021
10.26434/chemrxiv-2021-9w3tc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

On the role of long-range electrostatics in machine-learned interatomic potentials for complex battery materials

, Authors: Carsten G. Staacke, Hendrik H. Heenen, Christoph Scheurer, Gábor Csányi, Karsten Reuter, Johannes T. Margraf
Version undefined posted 26 July 2021
Posted
Jul 26, 2021
10.26434/chemrxiv-2021-v3bh8
 
Category: Materials Science
,
Working Paper
, Title:

Assembly of pH-Responsive Antibody-Inspired Protein-Drug Conjugates

, Authors: Marco Raabe, Astrid Heck, Michaela Pieszka, Tao Wang, Maksymilian Marek Zegota, Lutz Nuhn, David Y. W. Ng, Seah Ling Kuan, Tanja Weil
Version undefined posted 27 July 2021
Posted
Jul 27, 2021
10.26434/chemrxiv-2021-5hvgc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Artificial stabilization of the fusion pore by intra-organelle styrene-maleic acid copolymers

, Authors: Marcelo Caparotta, Marcelo Puiatti, Diego Masone
Version undefined posted 27 July 2021
Posted
Jul 27, 2021
10.26434/chemrxiv-2021-1m5tj
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Sterically Stabilized End-On Superoxocopper(II) Complexes and Mechanistic Insights Into Their Reactivity With O-H, N-H and C-H Substrates.

, Authors: Sebastian Quek, Suman Debnath, Shoba Laxmi, Maurice van Gastel, Jason England
Version undefined posted 27 July 2021
Posted
Jul 27, 2021
10.26434/chemrxiv-2021-plbj8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Protonation States of Molecular Groups in the Chromophore-Binding Site Modulate Properties of the Reversibly Switchable Fluorescent Protein rsEGFP2

, Authors: Bella Grigorenko, Tatiana Domratcheva, Igor Polyakov, Alexander Nemukhin
Version undefined posted 27 July 2021
Posted
Jul 27, 2021
10.26434/chemrxiv-2021-j5wbd
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

MoleGuLAR: Molecule Generation using Reinforcement Learning with Alternating Rewards

, Authors: Manan Goel, Shampa Raghunathan, Siddhartha Laghuvarapu, U. Deva Priyakumar
Version undefined posted 27 July 2021
Posted
Jul 27, 2021
10.26434/chemrxiv-2021-cg9p8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Energetics of pathways enabled by experimentally detected radicals during catalytic, plasma-assisted NH3 synthesis

, Authors: Tsung-Wei Liu, Fnu Gorky, Maria Carreon, Diego A Gualdron
Version undefined posted 27 July 2021
Posted
Jul 27, 2021
10.26434/chemrxiv-2021-7g7b8
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Phosphine-catalysed reductive coupling of Dihalophosphanes

, Authors: Christian Hering-Junghans, Jan-Erik Siewert, André Schumann
Version undefined posted 27 July 2021
Posted
Jul 27, 2021
10.26434/chemrxiv-2021-bsz5d
 
Category: Materials Chemistry
,
Working Paper
, Title:

Tunable Electrical Conductivity of Flexible Metal–Organic Frameworks

, Authors: Sanggyu Chong, Sven Rogge, Jihan Kim
Version undefined posted 27 July 2021
Posted
Jul 27, 2021
10.26434/chemrxiv-2021-8c33f
 
Category: Materials Chemistry
,
Working Paper
, Title:

Anisotropic Foams Via Frontal Polymerization

, Authors: Diego M. Alzate-Sanchez, Morgan M. Cencer, Michael Rogalski, Mariana Kersh, Nancy Sottos, Jeffrey S. Moore
Version undefined posted 27 July 2021
Posted
Jul 27, 2021
10.26434/chemrxiv-2021-3jdm1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Self-supervised molecular pretraining strategy for low-resource reaction prediction scenarios

, Authors: Chengyun Zhang, Xiang Cai, Haoran Qiao, Yun Zhang, Yejian Wu, Xinqiao Wang, Haiying Xie, Feng Luo, Hongliang Duan
Version undefined posted 27 July 2021
Posted
Jul 27, 2021
10.26434/chemrxiv-2021-fxvwg-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Additive Color Mixing of Semi-Transparent Laminated Tandem Type Polymer Light-Emitting Diodes

, Authors: Masahiro Morimoto, Yuya Ozawa, Shigeki Naka, Hiroyuki Okada
Version undefined posted 27 July 2021
Posted
Jul 27, 2021
10.26434/chemrxiv-2021-6lv2z-v4
 
Category: Materials Chemistry
,
Working Paper
, Title:

Copper/nickel-Decorated Olive Pit Biochar: One Pot Solid State Synthesis for Environmental Remediation

, Authors: Ahmed M. Khalil, Laurent Michely, Rémy Pires, Stéphane Bastide, Khouloud Jlassi, Souad Ammar, Mohamed Jaziri, Mohamed Chehimi
Version undefined posted 27 July 2021
Posted
Jul 27, 2021
10.26434/chemrxiv-2021-swf4c-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

An expanded LUXendin color palette for GLP1R detection and visualization in vitro and in vivo

, Authors: Julia Ast, Alissa N. Novak, Tom Podewin, Nicholas H. F. Fine, Ben Jones, Alejandra Tomas, Ramona Birke, Kilian Roßmann, Bettina Mathes, Jenny Eichhorst, Martin Lehmann, Amelia K. Linnemann, David J. Hodson, Johannes Broichhagen
Version undefined posted 27 July 2021
Posted
Jul 27, 2021
10.26434/chemrxiv-2021-7rngq
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Enhancement of DNA Droplet Formation Ability in Liquid–Liquid Phase Separation by Introduction of Artificial Nucleobase

, Authors: Ryu Tashiro, Tomohiro Kitagawa, Yuta Ito
Version undefined posted 27 July 2021
Posted
Jul 27, 2021
10.26434/chemrxiv-2021-xmjt1
 
Category: Analytical Chemistry
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Working Paper
, Title:

The Preservation of English Oak in Marine Environments

, Authors: Wren Montgomery, Eleanor Schofield, Jonathan S. Watson, Mark A. Sephton
Version undefined posted 27 July 2021
Posted
Jul 27, 2021
10.26434/chemrxiv-2021-cwrtm-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Pseudo-Natural Products Occur Frequently in Biologically Relevant Compounds

, Authors: Herbert Waldmann, José-Manuel Gally, Axel Pahl, Paul Czodrowski
Version undefined posted 27 July 2021
Posted
Jul 27, 2021
10.26434/chemrxiv-2021-wmwrq
 
Category: Materials Chemistry
,
Working Paper
, Title:

Donor/π-Bridge Manipulation for Constructing a Stable NIR-II Aggregation-Induced Emission Luminogen with Balanced Phototheranostic Performance

, Authors: Dingyuan Yan, Wei Xie, Jianyu Zhang, Lei Wang, Dong Wang, Ben Zhong Tang
Version undefined posted 27 July 2021
Posted
Jul 27, 2021
10.26434/chemrxiv-2021-nvgtf
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Cheminformatics analysis of molecular datasets of transcription factors associated with quorum sensing in Pseudomonas aeruginosa

, Authors: Felipe Victoria-Muñoz, Norberto Sánchez-Cruz, José L. Medina-Franco, Fabian López-Vallejo
Version undefined posted 28 July 2021
Posted
Jul 28, 2021
10.26434/chemrxiv-2021-9fc9m
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Encapsulation of Paramagnetic Chelates in Perfluorocarbon-loaded Fractal Nanoparticles Enables Modulation of Fluorine-19 and Proton Magnetic Resonance Imaging Signal

, Authors: Margot Verbeelen, Paul White, Alexander H.J. Staal, Edyta Swider-Cios, Kimberly R.G. Cortenbach, N. Koen van Riessen, Cyril Cadiou, Françoise Chuburu, Mangala Srinivas, Olga Koshkina
Version undefined posted 28 July 2021
Posted
Jul 28, 2021
10.26434/chemrxiv-2021-wr46c-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Preparation of Bioderived and Biodegradable Surfactants Based on an Intrinsically Disordered Protein Sequence

, Authors: Sarah Klass, Jamie Gleason, Anthony Omole, Bibiana Onoa, Carlos Bustamante, Matthew Francis
Version undefined posted 28 July 2021
Posted
Jul 28, 2021
10.26434/chemrxiv-2021-9j3cn
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

The zwitterion isomer of orthosilicic acid and its role in neutral pH dimerization from density functional theory.

, Authors: Mihali Felipe
Version undefined posted 28 July 2021
Posted
Jul 28, 2021
10.26434/chemrxiv-2021-h5451-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Homogenization of Continuum-Scale Transport Properties from Molecular Dynamics Simulations: An Application to Aqueous-Phase Methane Diffusion in Silicate Channels

, Authors: Tom Pace, Hadi Rahmaninejad, Bin Sun, Peter Kekenes-Huskey
Version undefined posted 28 July 2021
Posted
Jul 28, 2021
10.26434/chemrxiv-2021-tlbqd-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Electrostatic vs. Inductive Effects in Phosphine Ligand Donor Properties, Reactivity, and Catalysis

, Authors: Margaret L. Kelty, Andrew J. McNeece, Alexander S. Filatov, John Anderson
Version undefined posted 28 July 2021
Posted
Jul 28, 2021
10.26434/chemrxiv-2021-4jd82-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Toward the Creation of Induced Pluripotent Small (iPS) Molecules: Establishment of a Modular Synthetic Strategy to the Heronamide C-type Polyene Macrolactams and Their Conformational and Reactivity Analysis

, Authors: Naoki Kanoh, Yuta Terajima, Suguru Tanaka, Ryusei Terashima, Hiromichi Nishiyama, Shota Nagasawa, Yusuke Sasano, Yoshiharu Iwabuchi, Shinichi Nishimura, Hideaki Kakeya
Version undefined posted 28 July 2021
Posted
Jul 28, 2021
10.26434/chemrxiv-2021-947db-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Design, Synthesis and Biological Activity of 16,17-Dihydroheronamide C and ent-Heronamide C

, Authors: Naoki Kanoh, Ryusei Terashima, Hiromichi Nishiyama, Yuta Terajima, Shota Nagasawa, Yusuke Sasano, Yoshiharu Iwabuchi, Hiroaki Saito, Syusuke Egoshi, Kosuke Dodo, Mikiko Sodeoka, Chengqian Pan, Yoshinobu Ikeuchi, Shinichi Nishimura, Hideaki Kakeya
Version undefined posted 28 July 2021
Posted
Jul 28, 2021
10.26434/chemrxiv-2021-278l6-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Collision-Induced Unfolding of Native-like Protein Ions Within a Trapped Ion Mobility Spectrometry Device

, Authors: Nicholas Borotto, Kemi Osho, Talitha Richards, Katherine Graham
Version undefined posted 28 July 2021
Posted
Jul 28, 2021
10.26434/chemrxiv-2021-r72x1-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Questioning the orbital picture of magnetic spin coupling: a real space alternative

, Authors: Ángel Martín Pendás, Evelio Francisco
Version undefined posted 28 July 2021
Posted
Jul 28, 2021
10.26434/chemrxiv-2021-48jvm
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Further synthesis and biological characterization of a series of 2-sulfonamidebenzamides as allosteric modulators of MrgX1

, Authors: Swagat Sharma, Qi Peng, Anish Vadukoot, Christopher Aretz, Aaron Jensen, Alexander Wallick, Xinzhong Dong, Corey Hopkins
Version undefined posted 28 July 2021
Posted
Jul 28, 2021
10.26434/chemrxiv-2021-7cq5k
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A chemoproteomics approach to profile phospholipase D-derived phosphatidyl alcohol interactions

, Authors: Weizhi Yu, Jeremy Baskin
Version undefined posted 28 July 2021
Posted
Jul 28, 2021
10.26434/chemrxiv-2021-gqfj4
 
Category: Energy
,
Working Paper
, Title:

A Low-cost Sulfate-based All Iron Redox Flow Battery

, Authors: Sicen Yu, Xiujun Yue, John Holoubek, Xing Xing, Eric Pan, Tod Pascal, Ping Liu
Version undefined posted 28 July 2021
Posted
Jul 28, 2021
10.26434/chemrxiv-2021-0mjmt
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Biological evaluation and spectral characterization of novel tetracenomycin X congener

, Authors: Vera A. Alferova, Tinashe P. Maviza, Mikhail B. Biryukov, Yuliya B. Zakalyukina, Dmitrii A. Lukianov, Dmitry A. Skvortsov, Lilia A. Vasilyeva, Vadim N. Tashlitsky, Vladimir I. Polshakov, Olga A. Dontsova, Petr V. Sergiev, Vladimir A. Korshuna, ILya A. Osterman
Version undefined posted 28 July 2021
Posted
Jul 28, 2021
10.26434/chemrxiv-2021-b9vg4
 
Category: Materials Chemistry
,
Working Paper
, Title:

Topology-Mediated Enhanced Polaron Coherence in Covalent Organic Frameworks

, Authors: Raja Ghosh, Francesco Paesani
Version undefined posted 28 July 2021
Posted
Jul 28, 2021
10.26434/chemrxiv-2021-tb31g
 
Category: Physical Chemistry
,
Working Paper
, Title:

Insights Into the Uptake of N2O5 by Aqueous Aerosol Using Chemically Accurate Many-Body Potentials

, Authors: Vinicius Wilian D. Cruzeiro, Mirza Galib, David T. Limmer, Andreas W. Goetz
Version undefined posted 28 July 2021
Posted
Jul 28, 2021
10.26434/chemrxiv-2021-rcd1h
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Exploring and Expanding the Fe-Terephthalate Metal-Organic Framework Phase Space by Coordination and Oxidation Modulation

, Authors: Dominic Bara, Emily Meekel, Ignas Pakamorė, Claire Wilson, Sanliang Ling, Ross Forgan
Version undefined posted 28 July 2021
Posted
Jul 28, 2021
10.26434/chemrxiv-2021-lkt60
 
Category: Materials Science
,
Working Paper
, Title:

Principles of Melting in Hybrid Organic-Inorganic Perovskite and Polymorphic ABX3 Structures

, Authors: Bikash Kumar Shaw, Celia Castillo-Blas, Michael Thorne, Maria Laura Rios Gómez, Tom Forrest, Maria Diaz Lopez, Philip Chater, Lauren McHugh, David Keen, thomas bennett
Version undefined posted 28 July 2021
Posted
Jul 28, 2021
10.26434/chemrxiv-2021-482j8
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Quicksilver and Quick-thinking: Insight into the Alchemy of Mercury A new interdisciplinary research to discover the chemical reality of ancient alchemical recipes

, Authors: Lucia Maini, Marianna Marchini, Massimo Gandolfi, Lucia Raggetti, Matteo Martelli
Version undefined posted 28 July 2021
Posted
Jul 28, 2021
10.26434/chemrxiv-2021-4qn68-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Machine-learning photodynamics simulations uncover the role of substituent effects on the photochemical formation of cubanes

, Authors: Jingbai Li, Rachel Stein, Daniel Adrion, Steven Lopez
Version undefined posted 29 July 2021
Posted
Jul 29, 2021
10.26434/chemrxiv-2021-lxsjk
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Cis-Divacant Octahedral Fe(II) in a Dimensionally Reduced Family of 2-(Pyridin-2-yl)pyrrolide Complexes

, Authors: Sung-Min Hyun, Kaleb Reid, Shaik Waseem Vali, Paul Lindahl, David Powers
Version undefined posted 29 July 2021
Posted
Jul 29, 2021
10.26434/chemrxiv-2021-t8vdn
 
Category: Catalysis
,
Working Paper
, Title:

Pd-pincer complexes containing six-membered rings that are more active allylation catalysts than five-membered ring analogues

, Authors: Dan Wise, Natalie Pridmore, Paul Pringle
Version undefined posted 29 July 2021
Posted
Jul 29, 2021
10.26434/chemrxiv-2021-1p50v
 
Category: Physical Chemistry
,
Working Paper
, Title:

Antagonistic Role of Aqueous Complexation in the Solvent Extraction and Separation of Rare Earth Ions

, Authors: Pan Sun, Erik A. Binter, Zhu Liang, M. Alex Brown, Artem V. Gelis, Ilan Benjamin, Mrinal K. Bera, Binhua Lin, Wei Bu, Mark L. Schlossman
Version undefined posted 29 July 2021
Posted
Jul 29, 2021
10.26434/chemrxiv-2021-hr2n9
 
Category: Materials Chemistry
,
Working Paper
, Title:

Mixed-Halide Triphenyl Methyl Radicals for Site-Selective Functionalization and Polymerization

, Authors: Lisa Chen, Mona Arnold, Rémi Blinder, Fedor Jelezko, Alexander Kuehne
Version undefined posted 29 July 2021
Posted
Jul 29, 2021
10.26434/chemrxiv-2021-34l2j-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Operando Studies of Iodine Species in an Advanced Oxidative Water Treatment Reactor

, Authors: Ahmed Moustafa, Alex Evans, Simmon Hofstetter, Jenny Boutros, Parastoo Pourrezaei, Cheng Zhang, Laura Patterson-Fortin, Charles Laing, Carter Goertzen, Richard Smith, Kenneth R Code, Ning Cheng, Peter E R Blanchard, Nathan Bettman, Raquibul Alam, Kerry McPhedran, Zohreh Fallah, Edward P L Roberts, Michael Gaultois
Version undefined posted 30 July 2021
Posted
Jul 30, 2021
10.26434/chemrxiv-2021-3z7sj-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Mechanistic Insights of Seeded Diamond Growth from Molecular Precursors

, Authors: Christopher P. Ender, Jiaxu Liang, Jonas Friebel, Todd Zapata, Manfred Wagner, Anna Ermakova, Tanja Weil
Version undefined posted 30 July 2021
Posted
Jul 30, 2021
10.26434/chemrxiv-2021-jrx9b-v2
 
Category: Catalysis
,
Working Paper
, Title:

Ni-Catalyzed Arylbenzylation of Alkenylarenes. Kinetic Studies Reveal Autocatalysis by ZnX2 and 3-Fold Catalytic Rate Increase

, Authors: Roshan K. Dhungana, Rishi R. Sapkota, Laura M. Wickham, Doleshwar Niroula, Bijay Shrestha, Ramesh Giri
Version undefined posted 30 July 2021
Posted
Jul 30, 2021
10.26434/chemrxiv-2021-0nw8q
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Combination of pose and rank consensus in docking-based virtual screening: the best of both worlds

, Authors: Valeria Scardino, Mariela Bollini, Claudio Cavasotto
Version undefined posted 30 July 2021
Posted
Jul 30, 2021
10.26434/chemrxiv-2021-c82mw
 
Category: Materials Chemistry
,
Working Paper
, Title:

Synthesis and characterization of lithium-conducting composite polymer-ceramic membranes for use in nonaqueous redox flow batteries

, Authors: Yasser Ashraf Gandomi, Irina Krasnikova, Nikita Akhmetov, Nikolay Ovsyannikov, Mariam Pogosova, Nicholas Matteucci, Christopher Mallia, Bertrand Neyhouse, Alexis Fenton Jr., Fikile Brushett, Keith Stevenson
Version undefined posted 30 July 2021
Posted
Jul 30, 2021
10.26434/chemrxiv-2021-dp7c3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Cosolvent and Dynamic Effects in Binding Pocket Search by Docking Simulations

, Authors: P. Bernát Szabó, Francesc Sabanés Zariquiey, Juan José Nogueira
Version undefined posted 30 July 2021
Posted
Jul 30, 2021
10.26434/chemrxiv-2021-0dwfq
 
Category: Materials Chemistry
,
Working Paper
, Title:

Factors Controlling Oxophilicity and Carbophilicity of Transition Metals and Main Group Metals

, Authors: Gbolade O. Kayode, Matthew M. Montemore
Version undefined posted 30 July 2021
Posted
Jul 30, 2021
10.26434/chemrxiv-2021-n5mdz
 
Category: Organic Chemistry
,
Working Paper
, Title:

Umpolung Strategy for Arene C–H Etherification Leading to Functionalized Chromanes Enabled by I(III) N-Ligated Hypervalent Iodine Reagents

, Authors: Myriam Mikhael, Wentao Guo, Dean J. Tantillo, Sarah E. Wengryniuk
Version undefined posted 30 July 2021
Posted
Jul 30, 2021
10.26434/chemrxiv-2021-s0961
 
Category: Materials Science
,
Working Paper
, Title:

DBgen: A Python Library for Defining Scalable, Maintainable, Accessible, Reconfigurable, Transparent (SMART) Data Pipelines

, Authors: Michael Statt, Kristopher Brown, Santosh Suram, Linda Hung, Daniel Schweigert, John Gregoire, Brian Rohr
Version undefined posted 30 July 2021
Posted
Jul 30, 2021
10.26434/chemrxiv-2021-34p7f
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Chemical Synthesis and Immunological Evaluation of Cancer Vaccines Based on Ganglioside Antigens and α-Galactosylceramide

, Authors: Cecilia Romanò, Hao Jiang, Sahar Tahvili, Peng Wei, Ulrik Bering Keiding, Gael Clergeaud, Jonas Rosager Henriksen, Thomas Lars Andresen, Anders Elias Hansen, Dennis Christensen, Mads Hartvig Clausen
Version undefined posted 30 July 2021
Posted
Jul 30, 2021
10.26434/chemrxiv-2021-l2svh
 
Category: Materials Science
,
Working Paper
, Title:

A Facile Strategy of Boosting Photothermal Conversion Efficiency through States Transformation for Cancer Therapy

, Authors: Jie Li, Jianxing Wang, Jianyu Zhang, Ting Han, Xiyao Hu, Michelle M. S Lee, Dong Wang, Ben Zhong Tang
Version undefined posted 30 July 2021
Posted
Jul 30, 2021
10.26434/chemrxiv-2021-cpfhr
 
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