Archive | ChemRxiv | Cambridge Open Engage

Materials Chemistry

Working Paper

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

Michael Fischer

Posted

Jul 01, 2021

10.26434/chemrxiv-2021-4x2n8

Biological and Medicinal Chemistry

Working Paper

Towards Understanding the Angiomotin Membrane Fusion Activity

Seth Sears, Brenner Evans, Ann Kimble-Hill

Posted

Jul 01, 2021

10.26434/chemrxiv-2021-2mtdw

Analytical Chemistry

Working Paper

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

Arun Moorthy, Edward Sisco

Posted

Jul 01, 2021

10.26434/chemrxiv-2021-28tq5

Biological and Medicinal Chemistry

Working Paper

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

Aakarsh Vermani, Valentina Kouznetsova, Igor Tsigelny

Posted

Jul 01, 2021

10.26434/chemrxiv-2021-41kh8

Theoretical and Computational Chemistry

Working Paper

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

Logan Ward, Naveen Dandu, Ben Blaiszik, Badri Narayanan, Rajeev S. Assary, Paul C. Redfern, Ian Foster, Larry A. Curtiss

Posted

Jul 01, 2021

10.26434/chemrxiv-2021-5tf55

Inorganic Chemistry

Working Paper

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

Adam Rieth, Miguel Gonzalez, Bryan Kudisch, Matthew Nava, Daniel Nocera

Posted

Jul 01, 2021

10.26434/chemrxiv-2021-pbxjq

Catalysis

Working Paper

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

Minghui Zhou, Lukas A. Wolzak, Zirui Li, Felix J. de Zwart, Simon Mathew, Bas de Bruin

Posted

Jul 01, 2021

10.26434/chemrxiv-2021-stxtb

Analytical Chemistry

Working Paper

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

Fiammetta Di Marco, Thomas Berger, Wolfgang Esser-Skala, Erdmann Rapp, Christof Regl, Christian G. Huber

Posted

Jul 01, 2021

10.26434/chemrxiv-2021-87m9w

Chemical Engineering and Industrial Chemistry

Working Paper

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

Javad Noroozi, William Smith

Posted

Jul 01, 2021

10.26434/chemrxiv-2021-z8qwg

Materials Chemistry

Working Paper

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

Meng Gao, Ben Zhong Tang, Kai Liu, Lihua Zheng, Wenchao Zhu, Zikai Zhou

Posted

Jul 01, 2021

10.26434/chemrxiv-2021-l4mcq

Inorganic Chemistry

Working Paper

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

Marcello Costamagna, Eleonora Micheli, Valentino Canale, Michele Ciulla, Gabriella Siani, Pietro Di Profio, Matteo Tiecco, Gianluca Ciancaleoni

Posted

Jul 02, 2021

10.26434/chemrxiv-2021-hrldn-v2

Organic Chemistry

Working Paper

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

Takuji Kawamoto, Shunya Ikeda, Akio Kamimura

Posted

Jul 02, 2021

10.26434/chemrxiv-2021-hm07j-v2

Biological and Medicinal Chemistry

Working Paper

Will the Chemical Probes Please Stand Up?

Ctibor Škuta, Christopher Southan, Petr Bartunek

Posted

Jul 02, 2021

10.26434/chemrxiv-2021-ts8g9-v2

Materials Science

Working Paper

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

Yaxiong Wei, Ke Pan, Yuanming Li, Xiaosong Cao, Xiaoguo Zhou, Chuluo Yang

Posted

Jul 02, 2021

10.26434/chemrxiv-2021-mq00r-v2

Polymer Science

Working Paper

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

Marco Hebel, Jasmina Gačanin, Thorsten Lückerath, David Y. W. Ng, Tanja Weil

Posted

Jul 02, 2021

10.26434/chemrxiv-2021-l4l7c

Catalysis

Working Paper

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

Guoqing Ren, Jikai Sun, Shengliang Zhai, Li Yang, Tie Yu, Lei Sun, Weiqiao Deng

Posted

Jul 02, 2021

10.26434/chemrxiv-2021-t1zn7

Nanoscience

Working Paper

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

Caroline Arnoux, Luis-Adrian Perez-Covarrubias, Alexandre Khaldi, Quentin Carlier, Patrice Baldeck, Kevin Heggarty, Akos Banyasz, Cyrille Monnereau

Posted

Jul 02, 2021

10.26434/chemrxiv-2021-qcw2s

Materials Chemistry

Working Paper

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

Alex Squires, Daniel Davies, Sunghyun Kim, David Scanlon, Aron Walsh, Benjamin Morgan

Posted

Jul 02, 2021

10.26434/chemrxiv-2021-zvwhh-v2

Catalysis

Working Paper

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

Krysten A. Jones, Harrison M. Snodgrass, Ketaki Belsare, Bryan C. Dickinson, Jared C. Lewis

Posted

Jul 02, 2021

10.26434/chemrxiv-2021-n18xc

Inorganic Chemistry

Working Paper

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

Saparya Chattaraj, Arunasis Bhattacharyya, Biswajit Sadhu

Posted

Jul 02, 2021

10.26434/chemrxiv-2021-w0md1

Analytical Chemistry

Working Paper

Functional Group Resolved Nuclear Spin Relaxation in Porous Media

Neil Robinson, Eric May, Michael Johns

Posted

Jul 02, 2021

10.26434/chemrxiv-2021-b2skg-v2

Catalysis

Working Paper

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

Kallol Mukherjee, Nicolas Grimblat, Somratan Sau, Koushik Ghosh, Majji Shankar, Vincent Gandon, Akhila Sahoo

Posted

Jul 02, 2021

10.26434/chemrxiv-2021-2cls6

Materials Chemistry

Working Paper

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

Yu Kitamura, Emi Terado, Zechen Zhang, Hirofumi Yoshikawa, Tomoko Inose, Hiroshi Uji-i, Masaharu Tanimizu, Akihiro Inokuchi, Yoshinobu Kamakura, Daisuke Tanaka

Posted

Jul 02, 2021

10.26434/chemrxiv-2021-g6j4d-v5

Materials Chemistry

Working Paper

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

Tasuku Uchimura, Fumitaka Takeiri, Kei Okamoto, Takashi Saito, Takashi Kamiyama, Genki Kobayashi

Posted

Jul 02, 2021

10.26434/chemrxiv-2021-bgbjr-v2

Organic Chemistry

Working Paper

Origin of Increased Reactivity in Rhenium-Mediated Cycloadditions of Tetrazines

Aneta Turlik, Kendall N. Houk, Dennis Svatunek

Posted

Jul 02, 2021

10.26434/chemrxiv-2021-9s0r5

Theoretical and Computational Chemistry

Working Paper

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

Benjamin Dratch, Yoelvis Orozco-Gonzalez, Giovanni Gadda, Samer Gozem

Posted

Jul 02, 2021

10.26434/chemrxiv-2021-9f5sv

Catalysis

Working Paper

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

F. Pelin Kinik, Andres Ortega Guerrero, Fatmah Mish Ebrahim, Christopher P. Ireland, Ozge Kadioglu, Amber Mace, Mehrdad Asgari, Berend Smit

Posted

Jul 02, 2021

10.26434/chemrxiv-2021-7rrnz

Theoretical and Computational Chemistry

Working Paper

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

Shampa Raghunathan

Posted

Jul 05, 2021

10.26434/chemrxiv-2021-6mpmd-v2

Organic Chemistry

Working Paper

Uncertainty Quantification of Reactivity Scales

Jonny Proppe, Johannes Kircher

Posted

Jul 05, 2021

10.26434/chemrxiv-2021-hwh2d-v2

Biological and Medicinal Chemistry

Working Paper

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

Saara-Anne Azizi, Tong Lan, Clémence Delalande, Rahul Kathayat, Fernando Benales Mejia, Alice Qin, Noah Brookes, Perla Sandoval, Bryan Dickinson

Posted

Jul 05, 2021

10.26434/chemrxiv-2021-mf9d2-v3

Analytical Chemistry

Working Paper

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

Albina Mikhraliieva, Rodrigo Araújo Gonçalves, Volodymyr Zaitsev

Posted

Jul 05, 2021

10.26434/chemrxiv-2021-sxlwm-v2

Organic Chemistry

Working Paper

Unusual Rearrangement-Remercuration Reactions of Allylic Silanols

Shyam Sathyamoorthi, Someshwar Nagamalla, Ranjeet Dhokale, Frederick Seidl, Joel Mague

Posted

Jul 05, 2021

10.26434/chemrxiv-2021-mw89q

Theoretical and Computational Chemistry

Working Paper

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

Jesse Simmons, Tucker Carrington

Posted

Jul 05, 2021

10.26434/chemrxiv-2021-pv941

Materials Science

Working Paper

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

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

Posted

Jul 05, 2021

10.26434/chemrxiv-2021-c4hx5

Biological and Medicinal Chemistry

Working Paper

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

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

Posted

Jul 05, 2021

10.26434/chemrxiv-2021-k2mp6

Theoretical and Computational Chemistry

Working Paper

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

Daniel Harper, Heather Kulik

Posted

Jul 05, 2021

10.26434/chemrxiv-2021-vjbh3

Theoretical and Computational Chemistry

Working Paper

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

Yosuke Sumiya, Yu Harabuchi, Yuuya Nagata, Satoshi Maeda

Posted

Jul 05, 2021

10.26434/chemrxiv-2021-3xfds

Theoretical and Computational Chemistry

Working Paper

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

Boyli Ghosh, Sudip Roy, Jayant K. Singh

Posted

Jul 05, 2021

10.26434/chemrxiv-2021-2z6ln

Biological and Medicinal Chemistry

Working Paper

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

Victoria Klein, Adam Bond, Conner Craigon, R. Scott Lokey, Alessio Ciulli

Posted

Jul 05, 2021

10.26434/chemrxiv-2021-47tqn

Organic Chemistry

Working Paper

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

Xinyu Guan, Tom Driver

Posted

Jul 05, 2021

10.26434/chemrxiv-2021-8mjl9

Biological and Medicinal Chemistry

Working Paper

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

Rimsha Mehmood, Vyshnavi Vennelakanti, Heather Kulik

Posted

Jul 05, 2021

10.26434/chemrxiv-2021-m7dh3

Materials Chemistry

Working Paper

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

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

Posted

Jul 05, 2021

10.26434/chemrxiv-2021-fr05w

Organometallic Chemistry

Working Paper

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

Chet Tyrol, Jeffery Byers

Posted

Jul 05, 2021

10.26434/chemrxiv-2021-wx9kh

Physical Chemistry

Working Paper

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

Danil Markelov, Vitaly Kozinenko, Stephan Knecht, Alexey Kiryutin, Alexandra Yurkovskaya, Konstantin Ivanov

Posted

Jul 05, 2021

10.26434/chemrxiv-2021-c6v73

Biological and Medicinal Chemistry

Working Paper

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

Pavan Gudipati

Posted

Jul 05, 2021

10.26434/chemrxiv-2021-c2v4z

Materials Science

Working Paper

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

Robert Dec, Wojciech Puławski, Wojciech Dzwolak

Posted

Jul 06, 2021

10.26434/chemrxiv-2021-94z8z

Biological and Medicinal Chemistry

Working Paper

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

Pedro Gois, João António, Joana Carvalho, Ana André, Joana Dias, Hélio Faustino, Ricardo Lopes, Luis Veiros, Gonçalo Bernardes, Frederico Silva

Posted

Jul 06, 2021

10.26434/chemrxiv-2021-qh8zd

Theoretical and Computational Chemistry

Working Paper

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

Onur Alpturk

Posted

Jul 06, 2021

10.26434/chemrxiv-2021-mlbwv

Theoretical and Computational Chemistry

Working Paper

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

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

Posted

Jul 06, 2021

10.26434/chemrxiv-2021-0dt3n

Analytical Chemistry

Working Paper

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

Max Shlafstein, Emily Hannah, Ling Hao

Posted

Jul 06, 2021

10.26434/chemrxiv-2021-6n36h-v2

Theoretical and Computational Chemistry

Working Paper

Machine Learning to Accelerate Screening for Marcus Reorganization Energies

Omri Abarbanel, Geoffrey Hutchison

Posted

Jul 06, 2021

10.26434/chemrxiv-2021-db566-v2

Biological and Medicinal Chemistry

Working Paper

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

Kazuki Yamamoto, Nobuaki Yasuo, Masakazu Sekijima

Posted

Jul 06, 2021

10.26434/chemrxiv-2021-41r69-v2

Theoretical and Computational Chemistry

Working Paper

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

Marcos Casanova Paez, Lars Goerigk

Posted

Jul 06, 2021

10.26434/chemrxiv-2021-16msm-v2

Nanoscience

Working Paper

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

Ritu Mahajan, Abdul Selim, Neethu K M, Sandeep Sharma, Vijayakumar Shanmugam, Govindasamy Jayamurugan

Posted

Jul 06, 2021

10.26434/chemrxiv-2021-z5v0f-v2

Chemical Engineering and Industrial Chemistry

Working Paper

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

John Young, Enrique García-Díez, Susana Garcia, Mijndert van der Spek

Posted

Jul 06, 2021

10.26434/chemrxiv-2021-dvpvw-v2

Theoretical and Computational Chemistry

Working Paper

Electronic structure and electron-transport properties of three metal hexacyanoferrates

Kevin Hurlbutt, Feliciano Giustino, Mauro Pasta, George Volonakis

Posted

Jul 06, 2021

10.26434/chemrxiv-2021-htdnr

Materials Science

Working Paper

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

Adriana Maria Ender, Kübra Kaygisiz, Hans-Joachim Räder, Franz J. Mayer, Christopher V. Synatschke, Tanja Weil

Posted

Jul 06, 2021

10.26434/chemrxiv-2021-rw16l

Nanoscience

Working Paper

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

Henry Andres Cortés Páez, Horacio Corti

Posted

Jul 06, 2021

10.26434/chemrxiv-2021-k4slf

Organic Chemistry

Working Paper

Reaction Classification and Yield Prediction using the Differential Reaction Fingerprint DRFP

Daniel Probst, Philippe Schwaller, Jean-Louis Reymond

Posted

Jul 06, 2021

10.26434/chemrxiv-2021-mc870

Catalysis

Working Paper

Electrocatalytic metal hydride generation using concerted proton electron transfer mediators

Subal Dey, Fabio Masero, Enzo Brack, Marc Fontecave, Victor Mougel

Posted

Jul 06, 2021

10.26434/chemrxiv-2021-18tth

Analytical Chemistry

Working Paper

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

Tak Kim, Jung-ho Yun, Sue Boyd, Christopher Brown

Posted

Jul 06, 2021

10.26434/chemrxiv-2021-mxvvh

Biological and Medicinal Chemistry

Working Paper

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

Bhavishya Nelakuditi, Awantika Shrivastava

Posted

Jul 07, 2021

10.26434/chemrxiv-2021-smfn8-v2

Physical Chemistry

Working Paper

Surface and Volumetric Phenomena on Polyaniline Supported Electrocatalysts

Graziela Ferreira, Mohmmad Khalid, Teko Napporn, Roberto Torresi, Hamilton Varela

Posted

Jul 07, 2021

10.26434/chemrxiv-2021-4l493

Theoretical and Computational Chemistry

Working Paper

Reinforcement Learning Configuration Interaction

Joshua Goings, Hang Hu, Chao Yang, Xiaosong Li

Posted

Jul 07, 2021

10.26434/chemrxiv-2021-m8x51-v3

Materials Science

Working Paper

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

Shambhu Bhandari Sharma, Ramchandra Bhatta, Keshav Raj Sigdel, Rajendra P Adhikari

Posted

Jul 07, 2021

10.26434/chemrxiv-2021-mgf51

Biological and Medicinal Chemistry

Working Paper

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

Jayanta Kumar Ray, Yasin Nuree

Posted

Jul 07, 2021

10.26434/chemrxiv-2021-cvl69

Energy

Working Paper

Direct measurement of oxygen mass transport at the nanoscale

Federico Baiutti, Francesco Chiabrera, David Diercks, Andrea Cavallaro, Lluis Yedra, Lluis Lopez-Conesa, Alex Morata, Sonia Estradé, Francesca Peiró, Ainara Aguadero, Albert Tarancon

Posted

Jul 07, 2021

10.26434/chemrxiv-2021-snjpz

Earth, Space, and Environmental Chemistry

Working Paper

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

Guillaume Drouin, Boris Droz, Frank Leresche, Sylvain Payraudeau, Jeremy Masbou, Gwenaël Imfeld

Posted

Jul 07, 2021

10.26434/chemrxiv-2021-sg66n

Organic Chemistry

Working Paper

Expedient Single Step Access to Strained Tricyclic Ketals

Sravan Jonnalagadda, Bader Huwaimel, Shirisha Jonnalagadda, Jered Garrison, Paul C. Trippier

Posted

Jul 07, 2021

10.26434/chemrxiv-2021-574sw

Organic Chemistry

Working Paper

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

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

Posted

Jul 07, 2021

10.26434/chemrxiv-2021-zcn1p

Organic Chemistry

Working Paper

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

Abhishek Kumar Gupta, Zhen Zhang, Eduard Spuling, Maria Kaczmarek, Yichuan Wang, Zahid Hassan, Ifor Samuel, Stefan Braese, Eli Zysman-Colman

Posted

Jul 07, 2021

10.26434/chemrxiv-2021-pvx7n

Catalysis

Working Paper

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

Aurélien Adenot, Lucile Anthore-Dalion, Emmanuel Nicolas, Jean-Claude Berthet, Pierre Thuéry, Thibault Cantat

Posted

Jul 07, 2021

10.26434/chemrxiv-2021-fkm3h

Earth, Space, and Environmental Chemistry

Working Paper

Results of VAMAS Survey Regarding Microplastic Issues

Stefania Federici, Monika Rani, Laura Eleonora Depero

Posted

Jul 08, 2021

10.26434/chemrxiv-2021-h0z4j

Materials Chemistry

Working Paper

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

Vladimir L. Solozhenko

Posted

Jul 08, 2021

10.26434/chemrxiv-2021-nxv20

Theoretical and Computational Chemistry

Working Paper

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

Gustavo Cárdenas, Álvaro Pérez-Barcia, Marcos Mandado, Juan J. Nogueira

Posted

Jul 08, 2021

10.26434/chemrxiv-2021-45h42-v3

Materials Chemistry

Working Paper

Catalyzed Reaction of Isocyanates (RNCO) with Water

Mark Wolf, Jonathon Vandezande, Henry Schaefer

Posted

Jul 08, 2021

10.26434/chemrxiv-2021-cdzx4

Chemical Education

Working Paper

Response process validity evidence in chemistry education research

Jacky M. Deng, Nicholas Streja, Alison B. Flynn

Posted

Jul 08, 2021

10.26434/chemrxiv-2021-7m4tw

Biological and Medicinal Chemistry

Working Paper

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

Rami A. Ballout, Hyesik Kong, Maureen Sampson, James D. Otvos, Andrea Cox, Sean Agbor-Enoh, Alan T. Remaley

Posted

Jul 08, 2021

10.26434/chemrxiv-2021-dctkq

Physical Chemistry

Working Paper

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

Mithun Ghosh, Ding-Shyue Yang

Posted

Jul 08, 2021

10.26434/chemrxiv-2021-x8b16

Catalysis

Working Paper

Engineering a Non-Natural Photoenzyme for Improved Photon Efficiency

Bryce Nicholls, Daneil Oblinsky, Sarah Kurtoic, Daria Grosheva, Yuxuan Ye, Gregory Scholes, Todd Hyster

Posted

Jul 08, 2021

10.26434/chemrxiv-2021-qgprm

Nanoscience

Working Paper

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

Rafael Espiritu, Jasmin Chu

Posted

Jul 08, 2021

10.26434/chemrxiv-2021-8bcb4

Catalysis

Working Paper

Chemoselective, Scalable Nickel-Electrocatalytic O-Arylation of Alcohols

phil baran, Hai-Jun Zhang, Longrui Chen, Martins Oderinde, Jacob Edwards, yu Kawamata

Posted

Jul 08, 2021

10.26434/chemrxiv-2021-l6zzm

Theoretical and Computational Chemistry

Working Paper

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

Xing Zhang, John Herbert

Posted

Jul 08, 2021

10.26434/chemrxiv-2021-gxw1n

Inorganic Chemistry

Working Paper

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

Gopalan Rajaraman, Ravi Kumar, Mahesh Sundararajan

Posted

Jul 08, 2021

10.26434/chemrxiv-2021-p52b9

Organic Chemistry

Working Paper

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

Lu Yang, Siwen Huang, Rongkang Huang, Anbin Hou, Sen Zhang, Hongwei Su, Xiaohong Ding, Bin Lin, Maosheng Cheng, Yongxiang Liu

Posted

Jul 08, 2021

10.26434/chemrxiv-2021-vnn23

Theoretical and Computational Chemistry

Working Paper

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

Gogulan Karunanithy, Harry Mackenzie, D Flemming Hansen

Posted

Jul 09, 2021

10.26434/chemrxiv-2021-zs4pl-v2

Materials Chemistry

Working Paper

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

Steven Bennett, Filip Szczypiński, Lukas Turcani, Michael Briggs, Rebecca L. Greenaway, Kim Jelfs

Posted

Jul 09, 2021

10.26434/chemrxiv-2021-fpfkt-v2

Catalysis

Working Paper

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

Corinna Schindler, Emily Wearing, Dominique Blackmun, Marc Becker

Posted

Jul 09, 2021

10.26434/chemrxiv-2021-clthv

Inorganic Chemistry

Working Paper

Catalytic Activation via π –Backbonding in Halogen Bonds?

Andrew Wang, Pierre Kennepohl

Posted

Jul 09, 2021

10.26434/chemrxiv-2021-3l5vl-v2

Theoretical and Computational Chemistry

Working Paper

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

Bruno Nunes Cabral Tenorio, Piero Decleva, Sonia Coriani

Posted

Jul 09, 2021

10.26434/chemrxiv-2021-9ww0c-v2

Theoretical and Computational Chemistry

Working Paper

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

Yuliana Zabolotna, Dmitriy Volochnyuk, Sergey Ryabukhin, Dragos Horvath, Kostiantyn Gavrylenko, Gilles Marcou, Yurii Moroz, Olexandr Oksiuta, Alexandre Varnek

Posted

Jul 09, 2021

10.26434/chemrxiv-2021-clq4h

Inorganic Chemistry

Working Paper

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

Kate Jesse, Sophie Anferov, Kelsey Collins, Juan Valdez-Moreira, Alexander Filatov, John Anderson

Posted

Jul 09, 2021

10.26434/chemrxiv-2021-f74dt

Analytical Chemistry

Working Paper

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

Gang Huang, Roderick Corstiaan Abraham Versloot, Giovanni Maglia

Posted

Jul 09, 2021

10.26434/chemrxiv-2021-7gb4h

Nanoscience

Working Paper

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

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

Posted

Jul 09, 2021

10.26434/chemrxiv-2021-65894

Catalysis

Working Paper

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

Stephanie G. E. Amos, Diana Cavalli, Franck Le Vaillant, Jerome Waser

Posted

Jul 09, 2021

10.26434/chemrxiv-2021-56f12

Inorganic Chemistry

Working Paper

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

Colby Seth Bell, Nathan J. DeYonker, Curtis E. Moore, Kensha Marie Clark

Posted

Jul 09, 2021

10.26434/chemrxiv-2021-f6rns

Energy

Working Paper

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

Jenny Zhang, Xiaolong Chen, Joshua Lawrence, Laura Wey, Qingshen Jing, Sohini Kar-Narayan, Lukas Schertel, Silvia Vignolini, Christopher Howe

Posted

Jul 09, 2021

10.26434/chemrxiv-2021-rrg7q-v2

Analytical Chemistry

Working Paper

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

Khoa Huynh, Annette Eva Jensen, Jonas Sundberg

Posted

Jul 09, 2021

10.26434/chemrxiv-2021-9rq1k

Catalysis

Working Paper

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

Jino GEORGE, Jyoti Lather, Thabassum Ahammad N. K., Jaibir Singh

Posted

Jul 09, 2021

10.26434/chemrxiv-2021-97v8x

Catalysis

Working Paper

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

Jun Gu, Shuo Liu, Weiyan Ni, Wenhao Ren, Sophia Haussener, Xile Hu

Posted

Jul 09, 2021

10.26434/chemrxiv-2021-zgq9k

Theoretical and Computational Chemistry

Working Paper

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

Nawras Abidi, Audrey Bonduelle-Skrzypczak, Stephan Steinmann

Posted

Jul 12, 2021

10.26434/chemrxiv-2021-63rbf-v2

Inorganic Chemistry

Working Paper

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

Shiqi Wu, Laura Abad Galan, Margaux Roux, François Riobé, Boris Le Guennic, Yannick Guyot, Tangui Le Bahers, Laurent Micouin, Olivier Maury, Erica Benedetti

Posted

Jul 12, 2021

10.26434/chemrxiv-2021-cqbws

Chemical Education

Working Paper

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

Myriam S. Carle, Romeo Junior El Issa, Nicolas Pilote, Alison B. Flynn

Posted

Jul 12, 2021

10.26434/chemrxiv-2021-c12b9-v2

Materials Science

Working Paper

Bayesian optimization of nanoporous materials

Aryan Deshwal, Cory Simon, Janardhan Rao Doppa

Posted

Jul 12, 2021

10.26434/chemrxiv-2021-4624n-v2

Analytical Chemistry

Working Paper

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

A K M Azad, Shadma Fatima, Alexander Capraro, Shafagh A. Waters, Fatemeh Vafaee

Posted

Jul 12, 2021

10.26434/chemrxiv-2021-tk6rt-v2

Theoretical and Computational Chemistry

Working Paper

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

Tim Gould, Leeor Kronik, Stefano Pittalis

Posted

Jul 12, 2021

10.26434/chemrxiv-2021-kfr3s-v2

Biological and Medicinal Chemistry

Working Paper

Profiling the proteome-wide selectivity of diverse electrophiles

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

Posted

Jul 12, 2021

10.26434/chemrxiv-2021-w7rss-v2

Organic Chemistry

Working Paper

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

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

Posted

Jul 12, 2021

10.26434/chemrxiv-2021-f3r8h

Organic Chemistry

Working Paper

Asymmetric Total Synthesis of Clionastatins A and B

Wei Ju, Xudong Wang, Hailong Tian, Jinghan Gui

Posted

Jul 12, 2021

10.26434/chemrxiv-2021-q9rcr

Catalysis

Working Paper

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

Stefan Weber, Manual Glavic, Berthold Stöger, Ernst Pittenauer, Luis Veiros, Karl Kirchner

Posted

Jul 12, 2021

10.26434/chemrxiv-2021-n35tz

Theoretical and Computational Chemistry

Working Paper

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

kedan he

Posted

Jul 12, 2021

10.26434/chemrxiv-2021-96vd4

Catalysis

Working Paper

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

Tanner Jankins, Raul Martin-Montero, Phillippa Cooper, Ruben Martin, Keary Engle

Posted

Jul 12, 2021

10.26434/chemrxiv-2021-kn5xp

Materials Chemistry

Working Paper

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

Chantalle Krajewska, Seán Kavanagh, Lina Zhang, Dominik Kubicki, Krishanu Dey, Krzysztof Gałkowski, Clare Grey, Samuel Stranks, Aron Walsh, David Scanlon, Robert Palgrave

Posted

Jul 12, 2021

10.26434/chemrxiv-2021-k2d20

Materials Science

Working Paper

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

Akshansh Mishra

Posted

Jul 12, 2021

10.26434/chemrxiv-2021-cn2z8

Energy

Working Paper

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

Mohammad Javad Eslamibidgoli, Fabian P. Tipp, Jenia Jistev, Jasna Jankovic, Michael H. Eikerling, Kourosh Malek

Posted

Jul 12, 2021

10.26434/chemrxiv-2021-qz14x

Theoretical and Computational Chemistry

Working Paper

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

Ambar Banerjee, Michael R. Coates, Markus Kowalewski, Hampus Wikmark, Raphael M. Jay, Philippe Wernet, Michael Odelius

Posted

Jul 12, 2021

10.26434/chemrxiv-2021-t78js-v2

Theoretical and Computational Chemistry

Working Paper

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

Suryoday Prodhan, Samuele Giannini, Linjun Wang, David Beljonne

Posted

Jul 12, 2021

10.26434/chemrxiv-2021-6s3s3

Organic Chemistry

Working Paper

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

Michael R. Maser, Sarah E. Reisman

Posted

Jul 12, 2021

10.26434/chemrxiv-2021-11r61

Energy

Working Paper

Photo Rechargeable Li-Ion Batteries using Nanorod Heterostructure Electrodes

Narayanan Tharangattu Narayanan, Amar Kumar, Pallavi Thakur, Rahul Sharma, Anand Puthirath, Ajayan Pulickel

Posted

Jul 12, 2021

10.26434/chemrxiv-2021-fhzsn

Materials Science

Working Paper

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

Akshansh Mishra, Asmita Suman

Posted

Jul 13, 2021

10.26434/chemrxiv-2021-n6mn7

Materials Chemistry

Working Paper

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

Mengwen Yan, Jeremy Feldblyum, Alan Chen, Christopher Myers, Gregory John, Vincent Meyers

Posted

Jul 13, 2021

10.26434/chemrxiv-2021-2j98p

Organic Chemistry

Working Paper

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

Koshiro Maegawa, Hiroki Tanimoto, Seiji Onishi, Takenori Tomohiro, Tsumoru Morimoto, Kiyomi Kakiuchi

Posted

Jul 13, 2021

10.26434/chemrxiv-2021-mcmcq

Catalysis

Working Paper

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

Yan Xiong, Bang Li, Yuming Gu, Tong Yan, Zhigang Ni, Shuhua Li, Jing-Lin Zuo, Jing Ma, Zhong Jin

Posted

Jul 13, 2021

10.26434/chemrxiv-2021-j72z6

Nanoscience

Working Paper

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

Marilyn Mackiewicz, Grant Marquart, Jonathan Stoddard, Trevor McGill, Karen Kinnison, Richard Hugo, Renee Ryals, Scott Schubert, Felicia Zhou

Posted

Jul 13, 2021

10.26434/chemrxiv-2021-fhcv5

Physical Chemistry

Working Paper

Interaction of nanoparticles with lipid films: the role of symmetry

Lucrezia Caselli, Andrea Ridolfi, Gaetano Mangiapia, Pierfrancesco Maltoni, Jean-Francois Moulin, Debora Berti, Nina-Juliane Steinke, Emil Gustafsson, Tommy Nylander, Costanza Montis

Posted

Jul 13, 2021

10.26434/chemrxiv-2021-fpp4n

Theoretical and Computational Chemistry

Working Paper

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

Sebastian Mai, Marcus Holzer, Anastasia Andreeva, Leticia González

Posted

Jul 13, 2021

10.26434/chemrxiv-2021-1dv37

Physical Chemistry

Working Paper

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

Michela Salamone, Marco Galeotti, Eduardo Romero-Montalvo, Jeffrey van Santen, Benjamin Groff, James Mayer, Gino DiLabio, Massimo Bietti

Posted

Jul 13, 2021

10.26434/chemrxiv-2021-tszk1

Biological and Medicinal Chemistry

Working Paper

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

Duy Tran, Yuta Taira, Takumi Ogawa, Ryoga Misu, Yoshiki Miyazawa, Akio Kitao

Posted

Jul 13, 2021

10.26434/chemrxiv-2021-s7c7m

Analytical Chemistry

Working Paper

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

Edward Sisco, Natalie Damaso, Elizabeth L. Robinson, James M. Robertson, Thomas P. Forbes

Posted

Jul 13, 2021

10.26434/chemrxiv-2021-w0d82

Biological and Medicinal Chemistry

Working Paper

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

Vishmapratap Sur, Madhab Kumar Sen, Kateřina Komrsková

Posted

Jul 13, 2021

10.26434/chemrxiv-2021-wk8d1

Materials Chemistry

Working Paper

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

Carlota Bozal-Ginesta, Reshma R. Rao, Camilo A. Mesa, Xinyi Liu, Sam A.J. Hillman, Ifan E.L. Stephens, James R. Durrant

Posted

Jul 14, 2021

10.26434/chemrxiv-2021-2sph0

Energy

Working Paper

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

Pontus Svens, Jens Groot, Alexander Smith, Matthew Lacey, Rakel Wreland Lindström, Göran Lindbergh

Posted

Jul 14, 2021

10.26434/chemrxiv-2021-8s60j

Biological and Medicinal Chemistry

Working Paper

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

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

Posted

Jul 14, 2021

10.26434/chemrxiv-2021-zcmmb-v2

Earth, Space, and Environmental Chemistry

Working Paper

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

Yutong Liang, Deep Sengupta, Mark Joseph Campmier, Joshua Apte, David M. Lunderberg, Allen Goldstein

Posted

Jul 14, 2021

10.26434/chemrxiv-2021-8dnc9-v2

Theoretical and Computational Chemistry

Working Paper

Powerful Statistical Tests for Ordered Data

Jürgen Köfinger, Gerhard Hummer

Posted

Jul 14, 2021

10.26434/chemrxiv-2021-mdt29-v3

Organic Chemistry

Working Paper

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

Viki Kumar Prasad, Zhipeng Pei, Simon Edelmann, Alberto Otero-de-la-Roza, Gino DiLabio

Posted

Jul 14, 2021

10.26434/chemrxiv-2021-mdjwx

Physical Chemistry

Working Paper

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

Jacob Garcia, Scott Sayres

Posted

Jul 14, 2021

10.26434/chemrxiv-2021-qjwqh

Physical Chemistry

Working Paper

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

Mark Babin, Martin DeWitt, Jessalyn DeVine, David McDonald II, Shuan Ard, Nicholas Shuman, Albert Viggiano, Lan Cheng, Daniel Neumark

Posted

Jul 14, 2021

10.26434/chemrxiv-2021-mkt6v

Theoretical and Computational Chemistry

Working Paper

Robust ligand-protein docking using an advanced genetic algorithm

David Williams, David Kita, Eric Chang, Douglas Pahel, Qiang Wang

Posted

Jul 14, 2021

10.26434/chemrxiv-2021-kcb55

Organic Chemistry

Working Paper

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

Longbin Ren, Yi Han, Xudong Hou, Yong Ni, Jishan Wu

Posted

Jul 14, 2021

10.26434/chemrxiv-2021-bgdql

Materials Science

Working Paper

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

Shin-ichiro Natsuda, Yuji Sakamoto, Taiki Takeyama, Rei Shirouchi, Toshiharu Saito, Yasunari Tamai, Hideo Ohkita

Posted

Jul 14, 2021

10.26434/chemrxiv-2021-sfwj7

Biological and Medicinal Chemistry

Working Paper

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

Stefan Gerstenecker, Lisa Haarer, Martin Schröder, Mark Kudolo, Martin P. Schwalm, Valentin Wydra, Ricardo Serafim, Apirat Chaikuad, Stefan Knapp, Stefan Laufer, Matthias Gehringer

Posted

Jul 15, 2021

10.26434/chemrxiv-2021-pl2s1

Inorganic Chemistry

Working Paper

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

Sara Nasiri Sovari, Isabelle Kolly, Kevin Schindler, Youri Cortat, Liu Shing-Chi, Aurelien Crochet, Aleksandar Pavic, Fabio Zobi

Posted

Jul 15, 2021

10.26434/chemrxiv-2021-b1qwb

Theoretical and Computational Chemistry

Working Paper

MEMES: Machine learning framework for Enhanced MolEcular Screening

Sarvesh Mehta, Siddhartha Laghuvarapu, Yashaswi Pathak, Aaftaab Sethi, Mallika Alvala, U. Deva Priyakumar

Posted

Jul 15, 2021

10.26434/chemrxiv-2021-nr0vn-v2

Materials Chemistry

Working Paper

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

Zihui Song, Xudong Liu, Anish Ochani, Suling Shen, Qiqi Li, Yiwen Sun, Michael Ruggiero

Posted

Jul 15, 2021

10.26434/chemrxiv-2021-vbm37-v2

Catalysis

Working Paper

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

Stefan A. F. Nastase, Andrew Logsdail, Richard Catlow

Posted

Jul 15, 2021

10.26434/chemrxiv-2021-xfjfh-v3

Theoretical and Computational Chemistry

Working Paper

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

Rishal Aggarwal, Akash Gupta, Vineeth Chelur, C. V. Jawahar, U. Deva Priyakumar

Posted

Jul 15, 2021

10.26434/chemrxiv-2021-7fkkx-v2

Biological and Medicinal Chemistry

Working Paper

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

Robin Vinck, Laetitia Anvi Nguyen, Mathilde Munier, Lucie Caramelle, Diana Karpman, Julien Barbier, Jean-Christophe Cintrat, Alain Pruvost, Daniel Gillet

Posted

Jul 15, 2021

10.26434/chemrxiv-2021-862rb

Theoretical and Computational Chemistry

Working Paper

Visualization and Quantification of Geometric Diversity in Metal–Organic Frameworks

Thomas C. Nicholas, Eugeny V. Alexandrov, Vladislav A. Blatov, Alexander P. Shevchenko, Davide M. Proserpio, Andrew L. Goodwin, Volker L. Deringer

Posted

Jul 15, 2021

10.26434/chemrxiv-2021-bdkwx

Analytical Chemistry

Working Paper

Patterned Dried Blood Spot Cards for Improved Sampling of Whole Blood

Keith R. Baillargeon, Jessica C. Brooks, Philip R. Miljanic, Charles R. Mace

Posted

Jul 15, 2021

10.26434/chemrxiv-2021-b0rpt

Theoretical and Computational Chemistry

Working Paper

Chemformer: A Pre-Trained Transformer for Computational Chemistry

Ross Irwin, Spyridon Dimitriadis, Jiazhen He, Esben Bjerrum

Posted

Jul 15, 2021

10.26434/chemrxiv-2021-v2pnn

Organic Chemistry

Working Paper

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

Ana Victoria Serna, László Kürti, Juha Henrik Siitonen

Posted

Jul 15, 2021

10.26434/chemrxiv-2021-m9ltg

Theoretical and Computational Chemistry

Working Paper

Hidden Hemibonding in the Aqueous Hydroxl Radical

Bhaskar Rana, John Herbert

Posted

Jul 15, 2021

10.26434/chemrxiv-2021-2tbjp

Organic Chemistry

Working Paper

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

Jiayue Fu, Bingbing Li, Xiugui Wang, Qida Liang, Xiaoshi Peng, Lu Yang, Tao Wan, Xinxiu Wang, Bin Lin, Maosheng Cheng, Yongxiang Liu

Posted

Jul 15, 2021

10.26434/chemrxiv-2021-fs5qw

Catalysis

Working Paper

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

chen hui, Liao xuebin, Tian Boxue, Yao Licheng, Gu Buming, Zhang Yixuan, Liu Yahu A

Posted

Jul 15, 2021

10.26434/chemrxiv-2021-p517f

Nanoscience

Working Paper

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

Tetsu Tatsuma, Makoto Nakakido, Takeshi Ichinohe, Yoshinori Kuroiwa, Kengo Tomioka, Chang Liu, Nobuhiro Miyamae, Tatsuya Onuki, Kouhei Tsumoto, Kazuhito Hashimoto, Toru Wakihara

Posted

Jul 16, 2021

10.26434/chemrxiv-2021-tnrs7

Materials Chemistry

Working Paper

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

Josh Tully, Emily Braxton, Sam Cobb, Ben Breeze, Matthew Markham, Mark Newton, Paramaconi Rodriguez, Julie Macpherson

Posted

Jul 16, 2021

10.26434/chemrxiv-2021-bjvn9

Materials Science

Working Paper

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

Akshansh Mishra

Posted

Jul 16, 2021

10.26434/chemrxiv-2021-hbxdx

Organometallic Chemistry

Working Paper

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

Yuya Ashida, Akihito Egi, Kazuya Arashiba, Hiromasa Tanaka, Shogo Kuriyama, Kazunari Yoshizawa, Yoshiaki Nishibayashi

Posted

Jul 16, 2021

10.26434/chemrxiv-2021-43mww

Biological and Medicinal Chemistry

Working Paper

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

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

Posted

Jul 16, 2021

10.26434/chemrxiv-2021-lwrcx-v2

Organic Chemistry

Working Paper

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

Sarah Dishman, Croix Laconsay, James Fettinger, Dean Tantillo, Jared Shaw

Posted

Jul 16, 2021

10.26434/chemrxiv-2021-h06nc-v2

Theoretical and Computational Chemistry

Working Paper

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

Ethan Bull-Vulpe, Marc Riera, Andreas Goetz, Francesco Paesani

Posted

Jul 16, 2021

10.26434/chemrxiv-2021-pjr3l-v2

Theoretical and Computational Chemistry

Working Paper

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

John E. Carpenter, Michael Gruenwald

Posted

Jul 16, 2021

10.26434/chemrxiv-2021-k4v9r

Energy

Working Paper

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

Richard May, Julia Hestenes, Lauren Marbella

Posted

Jul 16, 2021

10.26434/chemrxiv-2021-754q4

Biological and Medicinal Chemistry

Working Paper

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

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

Posted

Jul 16, 2021

10.26434/chemrxiv-2021-j9stg

Materials Chemistry

Working Paper

Routescore: Punching the Ticket to More Efficient Materials Development

Martin Seifrid, Riley J. Hickman, Andrés Aguilar-Granda, Cyrille Lavigne, Jenya Vestfrid, Tony C. Wu, Théophile Gaudin, Emily J. Hopkins, Alán Aspuru-Guzik

Posted

Jul 16, 2021

10.26434/chemrxiv-2021-k0qx5

Catalysis

Working Paper

C-N triple bond cleavage via trans-membrane hydrogenation

Yuxuan Zhang, Nikolay Kornienko

Posted

Jul 16, 2021

10.26434/chemrxiv-2021-5ksw3

Organic Chemistry

Working Paper

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

Mona Jalali, Alex Bissember, Brian Yates, Sarah Wengryniuk, Alireza Ariafard

Posted

Jul 16, 2021

10.26434/chemrxiv-2021-1590n

Physical Chemistry

Working Paper

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

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

Posted

Jul 16, 2021

10.26434/chemrxiv-2021-1z3kq

Organic Chemistry

Working Paper

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

Suren Nemat, Konrad Tiefenbacher

Posted

Jul 16, 2021

10.26434/chemrxiv-2021-12f3r

Organic Chemistry

Working Paper

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

Erika Linde, David Bulfield, Gabriella Kervefors, Nibadita Purkait, Berit Olofsson

Posted

Jul 16, 2021

10.26434/chemrxiv-2021-rlr12

Organic Chemistry

Working Paper

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

Lei Dong, Min-Yu Zhang, Hai-Hao Han, Yi Zang, Guo-Rong Chen, Jia Li, Xiao-Peng He, Sebastien Vidal

Posted

Jul 16, 2021

10.26434/chemrxiv-2021-r5f05

Catalysis

Working Paper

Catalytic Carbochlorocarbonylation of Unsaturated Hydrocarbons via C–COCl Bond Cleavage

Elliott Denton, Yong Ho Lee, Sven Roediger, Philip Boehm, Maximillian Fellert, Bill Morandi

Posted

Jul 16, 2021

10.26434/chemrxiv-2021-tw67z

Physical Chemistry

Working Paper

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

Frank Tipler

Posted

Jul 19, 2021

10.26434/chemrxiv-2021-bw7nz

Materials Chemistry

Working Paper

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

Rashmi Manippady, Ziyauddin Khan, Akshaya Samal, Manav Saxena

Posted

Jul 19, 2021

10.26434/chemrxiv-2021-kqntm-v2

Inorganic Chemistry

Working Paper

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

Maegan Mullenax, Claire Besson

Posted

Jul 19, 2021

10.26434/chemrxiv-2021-6lv89-v2

Physical Chemistry

Working Paper

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

Gayatri Batra, Shubham Sharma, Kush Kaushik, Chethana Rao, Pawan Kumar, Krishan Kumar, Subrata Ghosh, Deep Jariwala, Eric A. Stach, Aditya Yadav, Chayan Kanti Nandi

Posted

Jul 19, 2021

10.26434/chemrxiv-2021-8gl92-v2

Theoretical and Computational Chemistry

Working Paper

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

Soumen Ghosh, Kalishankar Bhattacharyya

Posted

Jul 19, 2021

10.26434/chemrxiv-2021-b1qph-v2

Inorganic Chemistry

Working Paper

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

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

Posted

Jul 19, 2021

10.26434/chemrxiv-2021-hzbc5

Organic Chemistry

Working Paper

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

Alexander Popoff, Joachim Hug, Sebastian Walesch, Ronald Garcia, Lena Keller, Rolf Müller

Posted

Jul 19, 2021

10.26434/chemrxiv-2021-qklc0

Materials Chemistry

Working Paper

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

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

Posted

Jul 19, 2021

10.26434/chemrxiv-2021-8lc01

Theoretical and Computational Chemistry

Working Paper

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

Bradley Dallin, Atharva Kelkar, Reid Van Lehn

Posted

Jul 19, 2021

10.26434/chemrxiv-2021-1w1nc

Theoretical and Computational Chemistry

Working Paper

Predicting the stability and electronic structure of alkali metal aurides

Axel Melchor Gaona Carranza, Jesús María Siqueiros, Reyes García Díaz, Jonathan Guerrero Sánchez

Posted

Jul 19, 2021

10.26434/chemrxiv-2021-b43s1

Materials Science

Working Paper

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

Dingguan Wang, Zishen Wang, Wei Liu, Arramel Arramel, Siying Zhong, Andrew Wee

Posted

Jul 19, 2021

10.26434/chemrxiv-2021-sg0nd

Materials Chemistry

Working Paper

Immobilized Polythiophene-fullerene on Surfaces: Beyond Photovoltaics

Debasis Samanta, Periyamuthu Ramar, B.V Aishwarya

Posted

Jul 19, 2021

10.26434/chemrxiv-2021-057q7

Chemical Education

Working Paper

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

Douglass Taber

Posted

Jul 19, 2021

10.26434/chemrxiv-2021-zg1d4

Chemical Education

Working Paper

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

Douglass Taber

Posted

Jul 19, 2021

10.26434/chemrxiv-2021-gh36l

Catalysis

Working Paper

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

Jia-Wei Wang, Macros Gil Sepulcre, Hai-Hua Huang, Eduardo Solano, Yan-Fei Mu, Antoni Llobet, Gangfeng Ouyang

Posted

Jul 19, 2021

10.26434/chemrxiv-2021-pg6gc

Physical Chemistry

Working Paper

Martini 3 Coarse-Grained Force Field: Small Molecules

Riccardo Alessandri, Jonathan Barnoud, Anders S. Gertsen, Ilias Patmanidis, Alex H. de Vries, Paulo C. T. Souza, Siewert J. Marrink

Posted

Jul 19, 2021

10.26434/chemrxiv-2021-1qmq9

Energy

Working Paper

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

Chiara Ferrara, Antonio Gentile, Stefano Marchionna, Irene Quinzeni, Martina Fracchia, Paolo Ghigna, Simone Pollastri, Clemens Ritter, Giovanni Maria Vanacore, Riccardo Ruffo

Posted

Jul 19, 2021

10.26434/chemrxiv-2021-w7mvx

Physical Chemistry

Working Paper

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

Laleh Allahkaram, Antonio MONARI, Elise Dumont

Posted

Jul 19, 2021

10.26434/chemrxiv-2021-788kb

Organic Chemistry

Working Paper

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

Lei Pan, Maria Victoria Cooke, Amara Spencer, Sébastien Laulhé

Posted

Jul 19, 2021

10.26434/chemrxiv-2021-sz1ww

Catalysis

Working Paper

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

Johanna Schröder, Sarah Neumann, Jonathan Quinson, Matthias Arenz, Sebastian Kunz

Posted

Jul 20, 2021

10.26434/chemrxiv-2021-n0zxn-v2

Agriculture and Food Chemistry

Working Paper

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

Roger Borges, Amanda Giroto, Rodrigo Klaic, Fernando Wypych, Caue Ribeiro de Oliveira

Posted

Jul 20, 2021

10.26434/chemrxiv-2021-1qw19

Biological and Medicinal Chemistry

Working Paper

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)

Konstantinos Kalamatianos

Posted

Jul 20, 2021

10.26434/chemrxiv-2021-v0b70-v5

Chemical Engineering and Industrial Chemistry

Working Paper

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

Diego Volpatto, Lucas Oliveira, Sofia Bittencourt, Danilo Silva, Edson Manoel, Vinicius Girardi

Posted

Jul 20, 2021

10.26434/chemrxiv-2021-9knvm-v2

Physical Chemistry

Working Paper

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

Zhaoxi Sun, Zhe Huai, Qiaole He, Zhirong Liu

Posted

Jul 20, 2021

10.26434/chemrxiv-2021-b7l87

Catalysis

Working Paper

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

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

Posted

Jul 20, 2021

10.26434/chemrxiv-2021-h1596

Catalysis

Working Paper

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

Gabriel Durin, Jean-Claude Berthet, Emmanuel Nicolas, Pierre Thuéry, Thibault Cantat

Posted

Jul 20, 2021

10.26434/chemrxiv-2021-2cff1

Materials Science

Working Paper

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

Aude Bechu, Subhasis Ghoshal, Audrey Moores, Niladri Basu

Posted

Jul 20, 2021

10.26434/chemrxiv-2021-sjv53

Energy

Working Paper

Unexpected Inverse Correlations and Cooperativity in Ion-pair Phase Transfer

Nitesh Kumar, Aurora Clark

Posted

Jul 20, 2021

10.26434/chemrxiv-2021-22bjk

Analytical Chemistry

Working Paper

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

Mohtashim Shamsi, Narges Asefifeyzabadi, Grace Durocher, Kizito-Tshitoko Tshilenge, Lisa Ellerby

Posted

Jul 20, 2021

10.26434/chemrxiv-2021-p9f5h

Biological and Medicinal Chemistry

Working Paper

JAEGER – Hunting for Antimalarials with Generative Chemistry

William Godinez, Eric Ma, Alexander Chao, Luying Pei, Peter Skewes-Cox, Stephen Canham, Jeremy Jenkins, Joseph Young, Eric Martin, Armand Guiguemde

Posted

Jul 20, 2021

10.26434/chemrxiv-2021-5t5xx

Analytical Chemistry

Working Paper

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

Megan Catterton, Alexander Ball, Rebecca Pompano

Posted

Jul 20, 2021

10.26434/chemrxiv-2021-2s2lw

Catalysis

Working Paper

Catalytic Resonance of Ammonia Synthesis by Dynamic Ruthenium Crystal Strain

Gerhard Wittreich, Shizhong Liu, Paul Dauenhauer, Dionisios Vlachos

Posted

Jul 20, 2021

10.26434/chemrxiv-2021-b8kgr

Polymer Science

Working Paper

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

Marcus Reis, Filipp Gusev, Nicolas Taylor, Sang Hun Chung, Matthew Verber, Yueh Lee, Olexandr Isayev, Frank Leibfarth

Posted

Jul 20, 2021

10.26434/chemrxiv-2021-rwr0w

Theoretical and Computational Chemistry

Working Paper

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

Yan Xiang, Yu-Hang Tang, Guang Lin, Huai Sun

Posted

Jul 21, 2021

10.26434/chemrxiv-2021-c3w1l-v2

Biological and Medicinal Chemistry

Working Paper

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

Pavel Khramtsov, Oksana Burdina, Sergey Lazarev, Anastasia Novokshonova, Maria Bochkova, Valeria Timganova, Dmitriy Kiselkov, Svetlana Zamorina, Mikhail Rayev

Posted

Jul 21, 2021

10.26434/chemrxiv-2021-8sd68-v2

Materials Science

Working Paper

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

Pramod V. Menezes, Mohamed M. Elnagar, Mohammad Al-Shakran, Maximilian Eckl, Prashanth W. Menezes, Ludwig A. Kibler, Timo Jacob

Posted

Jul 21, 2021

10.26434/chemrxiv-2021-wk1gm

Biological and Medicinal Chemistry

Working Paper

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

Kunchur Guruprasad

Posted

Jul 21, 2021

10.26434/chemrxiv-2021-lf2zd-v2

Earth, Space, and Environmental Chemistry

Working Paper

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

Sarah Chambliss, Carlos Pinon, Kyle Messier, Brian LaFranchi, Crystal Upperman, Melissa Lunden, Allen Robinson, Julian D. Marshall, Joshua Apte

Posted

Jul 21, 2021

10.26434/chemrxiv-2021-p0mc7-v2

Chemical Engineering and Industrial Chemistry

Working Paper

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

Feihu Li, Yang Bao, Jie Jin, Man Li

Posted

Jul 21, 2021

10.26434/chemrxiv-2021-dvtjw

Biological and Medicinal Chemistry

Working Paper

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

Zhibin Song, Zhiming Xing, Jiangyu Yan, Yongxiang Miao, Yawen Ruan, Youkang Zhou, Yingqun Tang, Guorui Li, Jing Huang, Yiyuan Peng

Posted

Jul 21, 2021

10.26434/chemrxiv-2021-xscwd

Inorganic Chemistry

Working Paper

[Fe15]: A Frustrated, Centred Tetrakis Hexahedron

Daniel Cutler, Mukesh Singh, Gary Nichol, Marco Evangelisti, Juergen Schnack, Leroy Cronin, Euan Brechin

Posted

Jul 21, 2021

10.26434/chemrxiv-2021-h1rb5

Materials Science

Working Paper

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

Jordi Seuba, Eric Maire, Jérôme Adrien, Sylvain Meille, Sylvain Deville

Posted

Jul 21, 2021

10.26434/chemrxiv-2021-n3x32

Physical Chemistry

Working Paper

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

Martin Blavier, Ksenia Komarova, Cayo Goncalves, Raphael Levine, Francoise Remacle

Posted

Jul 22, 2021

10.26434/chemrxiv-2021-g5g40

Physical Chemistry

Working Paper

Insights from an information thermodynamics analysis of a synthetic molecular motor

Shuntaro Amano, Massimiliano Esposito, Elisabeth Kreidt, David A. Leigh, Emanuele Penocchio, Benjamin M. W. Roberts

Posted

Jul 22, 2021

10.26434/chemrxiv-2021-60k1r

Catalysis

Working Paper

Photoinduced Hydrocarboxylation via Thiol-Catalyzed Delivery of Formate Across Alkenes

Sara Alektiar, Zachary Wickens

Posted

Jul 22, 2021

10.26434/chemrxiv-2021-5jq28

Theoretical and Computational Chemistry

Working Paper

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

David Farina, Sai Krishna Sirumalla, Emily Mazeau, Richard West

Posted

Jul 22, 2021

10.26434/chemrxiv-2021-1wjw8

Catalysis

Working Paper

Reduction of Sulfur Dioxide to Sulfur Monoxide by Ferrous Porphyrin

Aishik Bhattacharya, Arnab Nath, Arnab Ghatak, Abhijit Nayek, Rajat Saha, Somdatta Dey, Abhishek Dey

Posted

Jul 22, 2021

10.26434/chemrxiv-2021-8blf6

Physical Chemistry

Working Paper

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

Po Peng, Liu-Xi Zheng, Pan-Yue Wang, Jia-Feng Zhou, Meng Ding, Hao-Di Sun, Bing-Qian Shan, kun zhang

Posted

Jul 22, 2021

10.26434/chemrxiv-2021-t15hk

Materials Chemistry

Working Paper

Efficient molecular emitter

Yoshiaki Nishijima, Shinya Morimoto, Armandas Balcytis, Tomoki Hashizume, Ryuske Matsubara, Atsushi Kubono, Naoki To, Ryu Meguya, Junko Morikawa, Saulius Juodkazis

Posted

Jul 22, 2021

10.26434/chemrxiv-2021-4mktw

Organic Chemistry

Working Paper

Catalytic Enantioselective Nucleophilic Desymmetrisation of Phosphonate Esters

Michele Formica, Tatiana Rogova, Heyao Shi, Naoto Sahara, Alistair J. M. Farley, Kirsten E. Christensen, Fernanda Duarte, Darren J. Dixon

Posted

Jul 22, 2021

10.26434/chemrxiv-2021-5714s-v2

Nanoscience

Working Paper

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

Zhen-Feng Cai, Li-Qing Zheng, Yao Zhang, Renato Zenobi

Posted

Jul 22, 2021

10.26434/chemrxiv-2021-q8whq-v2

Physical Chemistry

Working Paper

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

Jieun Choi, Juyong Lee

Posted

Jul 22, 2021

10.26434/chemrxiv-2021-75t5k

Chemical Engineering and Industrial Chemistry

Working Paper

Photoelectrochemical uranium extraction from uranium mine tailings seepage water

Yin Ye, Jian Jin, Yanru Liang, Zemin Qin, Xin Tang, Yanyue Feng, Miao Lv, Shiyu Miao, Cui Li, Fan Chen, Yuheng Wang

Posted

Jul 22, 2021

10.26434/chemrxiv-2021-tx1l3

Energy

Working Paper

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

Qi Zhang, Abhishek Khetan, Elif Sorkun, Fang Niu, Andrea Loss, Ilaria Pucher, Süleyman Er

Posted

Jul 22, 2021

10.26434/chemrxiv-2021-t2wqk

Inorganic Chemistry

Working Paper

Surfactant-assisted synthesis of titanium nanoMOFs for thin film fabrication

María Romero-Angel, Javier Castells-Gil, Víctor Rubio-Giménez, Rob Ameloot, Sergio Tatay, Carlos Martí-Gastaldo

Posted

Jul 22, 2021

10.26434/chemrxiv-2021-j48tn

Biological and Medicinal Chemistry

Working Paper

Synthetic Studies on the Indane SHIP1 Agonist AQX-1125.

Otto Dungan, Shawn Dormann, Sandra Fernandes-Denney, Brian Duffy, Daniel Effiong, William Kerr, John Chisholm

Posted

Jul 22, 2021

10.26434/chemrxiv-2021-vdnql

Theoretical and Computational Chemistry

Working Paper

Solution additives promoting the onset of MgCO3 nucleation

Dimitrios Toroz, Fu Song, Amira Uddin, Gregory A. Chass, Devis Di Tommaso

Posted

Jul 22, 2021

10.26434/chemrxiv-2021-kl62l

Analytical Chemistry

Working Paper

Measurement of Raman Optical Activity with High-Frequency Polarization Modulation

Carin R. Lightner, Daniel Gisler, Stefan A. Meyer, Hannah Niese, Robert C. Keitel, David J. Norris

Posted

Jul 22, 2021

10.26434/chemrxiv-2021-pmv2t

Organic Chemistry

Working Paper

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

Yi-Chung Dzeng, Jeffrey Bode

Posted

Jul 23, 2021

10.26434/chemrxiv-2021-zm828

Analytical Chemistry

Working Paper

Essential Terminology Connects NMR and qNMR Spectroscopy to Its Theoretical Foundation

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

Posted

Jul 23, 2021

10.26434/chemrxiv-2021-l3dhr

Theoretical and Computational Chemistry

Working Paper

Artificial Intelligence-Enhanced Quantum Chemical Method with Broad Applicability

Peikun Zheng, Roman Zubatyuk, Wei Wu, Olexandr Isayev, Pavlo O. Dral

Posted

Jul 23, 2021

10.26434/chemrxiv-2021-zk477

Theoretical and Computational Chemistry

Working Paper

DECIMER 1.0: Deep Learning for Chemical Image Recognition using Transformers

Kohulan Rajan, Achim Zielesny, Christoph Steinbeck

Posted

Jul 23, 2021

10.26434/chemrxiv-2021-9j7wg-v2

Materials Science

Working Paper

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

Wenke Li, Xiujian Zhao, Chao Liu, François-Xavier Coudert

Posted

Jul 23, 2021

10.26434/chemrxiv-2021-w9g4h-v2

Theoretical and Computational Chemistry

Working Paper

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

Shahrazad Moh'd Malek, Victor Kwan, Ivan Saika-Voivod, Styliani Consta

Posted

Jul 23, 2021

10.26434/chemrxiv-2021-1sx22-v3

Organic Chemistry

Working Paper

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

Axel Leblond, Inès Houari, Karine Leblanc, Erwan Poupon, Mehdi Beniddir

Posted

Jul 23, 2021

10.26434/chemrxiv-2021-dppsm-v2

Materials Chemistry

Working Paper

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

Mai Tran, Elizabeth Rasmussen, Elena Shevchenko, Jie Li

Posted

Jul 23, 2021

10.26434/chemrxiv-2021-kl74l

Earth, Space, and Environmental Chemistry

Working Paper

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

Anne Corminboeuf, Jean-Carlos Montero-Serrano, Richard St-Louis, Allyson Dalpé, Yves Gélinas

Posted

Jul 23, 2021

10.26434/chemrxiv-2021-tld2h

Catalysis

Working Paper

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

Shubham Dutta, Shashank Shandilya, Shengwen Yang, Manash Protim Gogoi, Vincent Gandon, Akhila K. Sahoo

Posted

Jul 23, 2021

10.26434/chemrxiv-2021-l6cp8

Analytical Chemistry

Working Paper

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

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

Posted

Jul 23, 2021

Archive July 2021

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

Towards Understanding the Angiomotin Membrane Fusion Activity

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

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

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

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

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

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

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

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

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

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

Will the Chemical Probes Please Stand Up?

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

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

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

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

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

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

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

Functional Group Resolved Nuclear Spin Relaxation in Porous Media

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

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

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

Origin of Increased Reactivity in Rhenium-Mediated Cycloadditions of Tetrazines

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

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

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

Uncertainty Quantification of Reactivity Scales

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

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

Unusual Rearrangement-Remercuration Reactions of Allylic Silanols

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Machine Learning to Accelerate Screening for Marcus Reorganization Energies

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

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

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

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

Electronic structure and electron-transport properties of three metal hexacyanoferrates

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

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

Reaction Classification and Yield Prediction using the Differential Reaction Fingerprint DRFP

Electrocatalytic metal hydride generation using concerted proton electron transfer mediators

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

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

Surface and Volumetric Phenomena on Polyaniline Supported Electrocatalysts

Reinforcement Learning Configuration Interaction

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

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

Direct measurement of oxygen mass transport at the nanoscale

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

Expedient Single Step Access to Strained Tricyclic Ketals

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

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

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

Results of VAMAS Survey Regarding Microplastic Issues

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

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

Catalyzed Reaction of Isocyanates (RNCO) with Water

Response process validity evidence in chemistry education research

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

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