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Category: Materials Science
,
Working Paper
, Title:

High-throughput Calculation of Atomic Planar Density for Compounds

, Authors: Sterling Baird, Taylor Sparks
Version undefined posted 01 November 2021
Posted
Nov 01, 2021
10.26434/chemrxiv-2021-l9rp7
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Papyrus - A large scale curated dataset aimed at bioactivity predictions

, Authors: Olivier J. M. Béquignon, Brandon J. Bongers, Willem Jespers, Ad P. IJzerman, Bob van de Water, Gerard J. P. van Westen
Version undefined posted 01 November 2021
Posted
Nov 01, 2021
10.26434/chemrxiv-2021-1rxhk
 
Category: Materials Science
,
Working Paper
, Title:

Immobilized cellulose nanospheres in lateral flow immunoassay enable rapid nucleocapsid antigen-based diagnosis of SARS-CoV-2 from salivary samples

, Authors: Katariina Solin, Marco Beaumont, Maryam Borghei, Hannes Orelma, Pascal Mertens, Orlando J. Rojas
Version undefined posted 01 November 2021
Posted
Nov 01, 2021
10.26434/chemrxiv-2021-726hl
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Programmable cell-free transcriptional switches for antibodies detection

, Authors: Aitor Patiño Diaz, Sara Bracaglia, Simona Ranallo, Tania Patiño, Alessandro Porchetta, Francesco Ricci
Version undefined posted 01 November 2021
Posted
Nov 01, 2021
10.26434/chemrxiv-2021-swkv7
 
Category: Catalysis
,
Working Paper
, Title:

Designer Compartment for Artificial Metalloenzymes through Controlled Liquid-Liquid Phase Separation

, Authors: Tong Wu, Xianhui Chen, Guopu Huang, Yingjiao Deng, Anming Yang, Xinxin Feng, Yugang Bai
Version undefined posted 01 November 2021
Posted
Nov 01, 2021
10.26434/chemrxiv-2021-b6098
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Pt(II)-Coordinated Tricomponent Self-Assemblies of Tetrapyridyl Porphyrin and Dicarboxylate Ligands: Are They 3D Prisms or 2D Bow Ties?

, Authors: Paola Benavides, Monica A. Gordillo, Ashok Yadav, M. Andrey Joaqui-Joaqui, Sourav Saha
Version undefined posted 01 November 2021
Posted
Nov 01, 2021
10.26434/chemrxiv-2021-snlvq-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Structure of PtRu/Ru(0001) and AgPd/Pd(111) surface alloys: A kinetic Monte Carlo study

, Authors: David Mahlberg, Sung Sakong, Axel Gross
Version undefined posted 01 November 2021
Posted
Nov 01, 2021
10.26434/chemrxiv-2021-shxvw
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Selective solvent conditions influence sequence development and supramolecular assembly in step-growth copolymerization

, Authors: Ryan Hamblin, Nhu Nguyen, Kateri DuBay
Version undefined posted 01 November 2021
Posted
Nov 01, 2021
10.26434/chemrxiv-2021-38dt8
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Use of Marine biotoxins to modulate the tyrosine kinase domain of the human epidermal growth factor receptor

, Authors: Charli Deepak Arulanandam, Ramesh Dharmara, Prathiviraj Ragothaman, Samuel Gnana Prakash Vincent
Version undefined posted 01 November 2021
Posted
Nov 01, 2021
10.26434/chemrxiv-2021-t9878
 
Category: Catalysis
,
Working Paper
, Title:

Regiocontrolled Allylic Functionalization of Internal Alkene via Selenium-pi-Acid Catalysis Guided by Boron Substitution

, Authors: Wang Honggen, Ling Yang, Yuan Liu, Wen-Xin Fan, Dong-Hang Tan, Qingjiang Li
Version undefined posted 01 November 2021
Posted
Nov 01, 2021
10.26434/chemrxiv-2021-0lw7k
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Hydrophobic association and solvation of neopentane in Urea, TMAO and Urea-TMAO solution

, Authors: Timir Hajari, Mayank Dixit, Hari O. S. Yadav
Version undefined posted 01 November 2021
Posted
Nov 01, 2021
10.26434/chemrxiv-2021-d4pf8
 
Category: Materials Chemistry
,
Working Paper
, Title:

Probing a Local Viscosity Change at the Nematic-Isotropic Liquid Crystal Phase Transition by a Ratiometric Flapping Fluorophore

, Authors: Ryo Kimura, Hidetsugu Kitakado, Takuya Yamakado, Hiroyuki Yoshida, Shohei Saito
Version undefined posted 01 November 2021
Posted
Nov 01, 2021
10.26434/chemrxiv-2021-s599c
 
Category: Polymer Science
,
Working Paper
, Title:

Molecular Alignment of a Meta-Aramid on Carbon Nanotubes by In-Situ Interfacial Polymerization.

, Authors: Cécile Chazot, Behzad Damirchi, Adri van Duin, John Hart
Version undefined posted 01 November 2021
Posted
Nov 01, 2021
10.26434/chemrxiv-2021-jjwfv-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Freeze-Float System for High-throughput Measurement of Ice Nucleation

, Authors: Yuki Kamijo, Ratmir Derda
Version undefined posted 02 November 2021
Posted
Nov 02, 2021
10.26434/chemrxiv-2021-19l62
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Iron Complexes of a Proton-Responsive SCS Pincer Ligand with Sensitive Electronic Structure

, Authors: Kazimer Skubi, Reagan Hooper, Brandon Mercado, Melissa Bollmeyer, Samantha MacMillan, Kyle Lancaster, Patrick Holland
Version undefined posted 02 November 2021
Posted
Nov 02, 2021
10.26434/chemrxiv-2021-6qjz6
 
Category: Nanoscience
,
Working Paper
, Title:

Albumin nanoparticles loaded with hemin as peroxidase mimics for immunoassay

, Authors: Pavel Khramtsov, Maria Bochkova, Valeria Timganova, Dmitriy Kiselkov, Svetlana Zamorina, Mikhail Rayev
Version undefined posted 02 November 2021
Posted
Nov 02, 2021
10.26434/chemrxiv-2021-pnbt0
 
Category: Materials Chemistry
,
Working Paper
, Title:

On-chip Direct Laser Writing of PAN-based Carbon Supercapacitor Electrodes

, Authors: Andreas Hoffmann, Pablo Jiménez-Calvo, Volker Strauss, Alexander Kühne
Version undefined posted 02 November 2021
Posted
Nov 02, 2021
10.26434/chemrxiv-2021-z4811
 
Category: Materials Science
,
Working Paper
, Title:

Environment-dependent Emission Tuning in the Multicolor Nitrogen-doped Carbon Quantum Dots

, Authors: Dineshkumar Sengottuvelu, Abdul Kalam Shaik, Satish Mishra, Mahsa Abbaszadeh, Nathan Hammer, Santanu Kundu
Version undefined posted 02 November 2021
Posted
Nov 02, 2021
10.26434/chemrxiv-2021-sgmp1
 
Category: Polymer Science
,
Working Paper
, Title:

Star-Polymer-DNA Gels Showing Highly Predictable and Tunable Mechanical Responses

, Authors: Masashi Ohira, Takuya Katashima, Mitsuru Naito, Daisuke Aoki, Yusuke Yoshikawa, Hiroki Iwase, Shinichi Takata, Kanjiro Miyata, Ung-il Chung, Takamasa Sakai, Mitsuhiro Shibayama, Xiang Li
Version undefined posted 02 November 2021
Posted
Nov 02, 2021
10.26434/chemrxiv-2021-pdgdb
 
Category: Polymer Science
,
Working Paper
, Title:

Mechanochemical Ring-Opening Metathesis Polymerization: Development, Scope, and Mechano-Only Copolymer Synthesis

, Authors: Gue Seon Lee, Hyo Won Lee, Hyun Sub Lee, Taeyang Do, Jean-Louis Do, Jeewoo Lim, Tomislav Friščić, Jeung Gon Kim
Version undefined posted 02 November 2021
Posted
Nov 02, 2021
10.26434/chemrxiv-2021-jh72b
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Cation-responsive and photocleavable hydrogels from non-canonical amphiphilic DNA nanostructures

, Authors: Giacomo Fabrini, Aisling Minard, Ryan A. Brady, Marco Di Antonio, Lorenzo Di Michele
Version undefined posted 02 November 2021
Posted
Nov 02, 2021
10.26434/chemrxiv-2021-kxwg0-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

How to Characterize Amorphous Shapes: The Tale of a Reverse Micelle

, Authors: Christopher Gale, Mortaza Derakhshani-Molayousefi, Nancy E. Levinger
Version undefined posted 02 November 2021
Posted
Nov 02, 2021
10.26434/chemrxiv-2021-bx0wg
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Computational Descriptor Analysis on Excited State Behaviours of a Series of TADF and Non-TADF Compounds

, Authors: Pelin Ulukan, Ekin Esme Bas, Rengin Busra Ozek, Cansu Dal Kaynak, Antonio Monari, Viktorya Aviyente, Saron Catak
Version undefined posted 02 November 2021
Posted
Nov 02, 2021
10.26434/chemrxiv-2021-vq9dd
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Generative AI Design and Exploration of Nucleoside Analogs

, Authors: Damien Dablain, Geoffrey Siwo, Nitesh Chawla
Version undefined posted 02 November 2021
Posted
Nov 02, 2021
10.26434/chemrxiv-2021-l5pr9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Spin-component-scaled and dispersion-corrected second-order Møller-Plesset perturbation theory: A path toward chemical accuracy

, Authors: Chandler Greenwell, Jan Rezac, Gregory Beran
Version undefined posted 02 November 2021
Posted
Nov 02, 2021
10.26434/chemrxiv-2021-jdv3c
 
Category: Energy
,
Working Paper
, Title:

Quantitative spatiotemporal mapping of thermal runaway propagation rates in lithium-ion cells using cross-correlated Gabor filtering

, Authors: Anand N. P. Radhakrishnan, Mark Buckwell, Martin Pham, Donal Finegan, Alexander Rack, Gareth Hinds, Dan Brett, Paul Shearing
Version undefined posted 02 November 2021
Posted
Nov 02, 2021
10.26434/chemrxiv-2021-jpp7l
 
Category: Materials Chemistry
,
Working Paper
, Title:

Controlled sequential assembly of metal-organic polyhedra into colloidal gels with high chemical complexity

, Authors: Min Ying Tsang, Shun Tokuda, Po-Chun Han, Zaoming Wang, Alexandre Legrand, Marina Kawano, Masahiko Tsujimoto, Yuki Ikeno, Kenji Urayama, Kevin C.-W. Wu, Shuhei Furukawa
Version undefined posted 02 November 2021
Posted
Nov 02, 2021
10.26434/chemrxiv-2021-6dhhs
 
Category: Organic Chemistry
,
Working Paper
, Title:

Control and Monitoring of Temperature in 3D-Printed Circular Disk Reactors for Continuous Flow Photochemistry using Raspberry Pi Based Software

, Authors: Lee Walmsley, Stephen Hilton, Emilie Sellier, Matthew Penny, Daniel Maddox
Version undefined posted 03 November 2021
Posted
Nov 03, 2021
10.26434/chemrxiv-2021-cxs25
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Native mass spectrometry guided screening identifies hit fragments for HOP-HSP90 PPI inhibition

, Authors: Clinton Veale, Michaelone Vaaltyn, Maria Mateos-Jimenez, Ronel Müller, C. Logan Mackay, Adrienne Edkins, David Clarke
Version undefined posted 03 November 2021
Posted
Nov 03, 2021
10.26434/chemrxiv-2021-12k7s
 
Category: Physical Chemistry
,
Working Paper
, Title:

Phosphorescence Enables Identification of Electronic State for Acridinium Salt in Solutions

, Authors: Xiaolong Zhang, Jiajun Du, Fan Liao, Hao Su, Xuepeng Zhang, Guoqing Zhang
Version undefined posted 03 November 2021
Posted
Nov 03, 2021
10.26434/chemrxiv-2021-c19nw
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Naive Bayes classification model for isotopologue detection in LC-HRMS data

, Authors: Denice van Herwerden, Jake O'Brien, Phil Choi, Kevin Thomas, Peter Schoenmakers, Saer Samanipour
Version undefined posted 03 November 2021
Posted
Nov 03, 2021
10.26434/chemrxiv-2021-v7v6g
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Paper Spray Ionisation Ion Mobility Mass Spectrometry of Sebum Classifies Biomarker Classes for the Diagnosis of Parkinson’s Disease

, Authors: Depanjan Sarkar, Eleanor Sinclair, Sze Hway Lim, Caitlin Walton-Doyle, Kaneez Jafri, Joy Milne, Johannes P.C. Vissers, Keith Richardson, Drupad Trivedi, Monty Silverdale, Perdita Barran
Version undefined posted 03 November 2021
Posted
Nov 03, 2021
10.26434/chemrxiv-2021-vsjwj-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Dimeric cyclobutane formation under continuous flow conditions using organophotoredox catalysed [2+2]-cycloaddition

, Authors: Helena Grantham, Marc Kimber
Version undefined posted 03 November 2021
Posted
Nov 03, 2021
10.26434/chemrxiv-2021-1c8zv
 
Category: Catalysis
,
Working Paper
, Title:

Tandem Friedel-Crafts-Alkylation-Enantioselective-Protonation by Artificial Enzyme Iminium Catalysis

, Authors: Reuben Leveson-Gower, Ruben de Boer, Gerard Roelfes
Version undefined posted 03 November 2021
Posted
Nov 03, 2021
10.26434/chemrxiv-2021-09qr1
 
Category: Organic Chemistry
,
Working Paper
, Title:

In Situ Synthesis of Phenoxazine Dyes in Water: A Cutting-Edge Strategy to "Turn-On" Fluorogenic and Chromogenic Detection of Nitric Oxide

, Authors: Sébastien JENNI, Kévin RENAULT, Garance DEJOUY, Sylvain DEBIEU, Myriam LALY, Anthony ROMIEU
Version undefined posted 03 November 2021
Posted
Nov 03, 2021
10.26434/chemrxiv-2021-0pxgc
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Omniligase-1-mediated ligation for insulin analog synthesis in solu-tion and on phage surface

, Authors: Nai-Pin Lin, Yi Zhang, Nicolas Szabo-Fresnais, Danny Hung-Chieh Chou
Version undefined posted 03 November 2021
Posted
Nov 03, 2021
10.26434/chemrxiv-2021-mf3bs-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Vacancy-Stabilized Superionic State in Na3 – xSb1 – xWxS4

, Authors: Shin-ichi Nishimura, Akitoshi Hayashi, Atsushi Sakuda, Atsuo Yamada
Version undefined posted 03 November 2021
Posted
Nov 03, 2021
10.26434/chemrxiv-2021-5ccjn
 
Category: Materials Chemistry
,
Working Paper
, Title:

Surfactant-free syntheses and pair distribution function analysis of osmium nanoparticles

, Authors: Mikkel Juelsholt, Jonathan Quinson, Emil Kjær, Baiyu Wang, Rebecca Pittkowski, Susan Cooper, Tiffany Kinnibrugh, Søren Simonsen, Luise Theil Kuhn, Maria Escudero-Escribano, Kirsten Jensen
Version undefined posted 03 November 2021
Posted
Nov 03, 2021
10.26434/chemrxiv-2021-qnhrx-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Evidence for Charge Delocalization in Diazafluorene Ligands Supporting Low-Valent [Cp*Rh] Complexes

, Authors: Wade Henke, Jonah Stiel, Victor Day, James Blakemore
Version undefined posted 03 November 2021
Posted
Nov 03, 2021
10.26434/chemrxiv-2021-d2scz
 
Category: Catalysis
,
Working Paper
, Title:

Beyond Janus Geometry: Characterization of Flow Fields Around Nonspherical Photocatalytic Microswimmers

, Authors: Sandra Heckel, Clemens Bilsing, Martin Wittmann, Thomas Gemming, Lars Büttner, Jürgen Czarske, Juliane Simmchen
Version undefined posted 03 November 2021
Posted
Nov 03, 2021
10.26434/chemrxiv-2021-2kjrh
 
Category: Organic Chemistry
,
Working Paper
, Title:

How Globally Aromatic Are Six-Porphyrin Nanorings?

, Authors: Jie-Ren Deng, David Bradley, Michael Jirásek, Harry Anderson, Martin Peeks
Version undefined posted 05 November 2021
Posted
Nov 05, 2021
10.26434/chemrxiv-2021-hm34v
 
Category: Energy
,
Working Paper
, Title:

Mixed Halide Bulk Perovskite Triplet Sensitizers: Interplay between Band Alignment, Mid-gap Traps and Phonons

, Authors: Alexander Bieber, Zachary VanOrman, Hayley Drozdick, Rachel Weiss, Sarah Wieghold, Lea Nienhaus
Version undefined posted 05 November 2021
Posted
Nov 05, 2021
10.26434/chemrxiv-2021-vvq4r
 
Category: Polymer Science
,
Working Paper
, Title:

Internal and external catalysis in boronic ester networks

, Authors: Boyeong Kang, Julia Kalow
Version undefined posted 05 November 2021
Posted
Nov 05, 2021
10.26434/chemrxiv-2021-kwjg1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Site correlations, capacitance, and polarizability from protein protonisation fluctuations

, Authors: Anže Božič, Rudolf Podgornik
Version undefined posted 05 November 2021
Posted
Nov 05, 2021
10.26434/chemrxiv-2021-h1kw2-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Electrochemical and Molecular Assessment of Quinones as CO2-Binding Redox Molecules for Carbon Capture

, Authors: Fritz Simeon, Michael C. Stern, Kyle M. Diederichsen, Yayuan Liu, Howard J. Herzog, T. Alan Hatton
Version undefined posted 05 November 2021
Posted
Nov 05, 2021
10.26434/chemrxiv-2021-rnsb1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Difluoroalkylation of tertiary amides and lactams by an iridium-catalyzed reductive Reformatsky reaction

, Authors: Phillip Biallas, Ken Yamazaki, Darren J. Dixon
Version undefined posted 05 November 2021
Posted
Nov 05, 2021
10.26434/chemrxiv-2021-269vx
 
Category: Materials Science
,
Working Paper
, Title:

Membrane mixing and dynamics in hybrid POPC/PBd-PEO lipid/block co-polymer giant vesicles

, Authors: Rashmi Seneviratne, Michael Rappolt, Lars Jeuken, Paul Beales
Version undefined posted 05 November 2021
Posted
Nov 05, 2021
10.26434/chemrxiv-2021-r6q21
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Probing tricarbocyanine dyes for targeted delivery of anthracyclines

, Authors: Dmitriy Veriutin, Irina Doroshenko, Ekaterina Martynova, Ksenya Sapozhnikova, Elena Svirshchevskaya, Anna Shibaeva, Alina Markova, Alexey Chistov, Natalya Borisova, Maxim Shuvalov, Vladimir Korshun, Vera Alferova, Tatyana Podrugina
Version undefined posted 05 November 2021
Posted
Nov 05, 2021
10.26434/chemrxiv-2021-xqprl
 
Category: Energy
,
Working Paper
, Title:

Carbonate-Catalyzed Reverse Water-Gas Shift to Produce Gas Fermentation Feedstocks for Renewable Liquid Fuel Synthesis

, Authors: Chastity Li, Amy Frankhouser, Matthew Kanan
Version undefined posted 05 November 2021
Posted
Nov 05, 2021
10.26434/chemrxiv-2021-sf92q
 
Category: Physical Chemistry
,
Working Paper
, Title:

Assignment-free chirality detection in unknown samples via microwave three-wave mixing

, Authors: Greta Koumarianou, Irene Wang, Lincoln Satterhwaite, David Patterson
Version undefined posted 05 November 2021
Posted
Nov 05, 2021
10.26434/chemrxiv-2021-3qrlg
 
Category: Catalysis
,
Working Paper
, Title:

Tetra(hetero)arylated Cyclopentadienone Iron Tricarbonyl Complexes for Noble Metal-free Photocatalytic Hydrogen Generation

, Authors: Peter Baeuerle, Saskia Riediger, Wolfgang Weigand, Philipp Buday
Version undefined posted 05 November 2021
Posted
Nov 05, 2021
10.26434/chemrxiv-2021-zlxxf
 
Category: Energy
,
Working Paper
, Title:

A High Temperature Lithium Metal-Air Primary Battery Based on Solid Electrolytes and Molten Salt

, Authors: Geoff McConohy, Dokyum Kim, Joon-Hyung Lee
Version undefined posted 05 November 2021
Posted
Nov 05, 2021
10.26434/chemrxiv-2021-4mw4j
 
Category: Materials Chemistry
,
Working Paper
, Title:

Co-harvesting Solar Energy with Ambient Heat and On-Demand Release of Thermal Energy Below 0 oC Through Visible-Light-Controlled Photochemical Phase Transitions of Azopyrazoles

, Authors: Zhichun Shangguan, Wenjin Sun, Zhao-yang Zhang, Dong Fang, Si Wu, Chao Deng, Xianhui Huang, Yixin He, Ruzhu Wang, Tingxian Li, Tao Li
Version undefined posted 05 November 2021
Posted
Nov 05, 2021
10.26434/chemrxiv-2021-t0s6r
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Tensin Phosphatase-Like System of Hantavirus Facilitates Membrane Fusion to Disrupt Vascular permeability

, Authors: wenzhong liu, hualan li
Version undefined posted 05 November 2021
Posted
Nov 05, 2021
10.26434/chemrxiv-2021-0213p
 
Category: Organic Chemistry
,
Working Paper
, Title:

Asymmetric Addition of Allylsilanes to Aldehydes – A Cr/Photoredox Dual Catalytic Approach Complementing the Hosomi–Sakurai Reaction

, Authors: Felix Schäfers, Subhabrata Dutta, Roman Kleinmans, Christian Mück-Lichtenfeld, Frank Glorius
Version undefined posted 05 November 2021
Posted
Nov 05, 2021
10.26434/chemrxiv-2021-dvnlb
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A fluorinated 2D magnetic coordination polymer

, Authors: Javier Lopez-Cabrelles, Samuel Mañas-Valero, Iñigo J. Vitórica-Yrezábal, Pablo J. Bereciartua, Eugenio Coronado, Guillermo Minguez Espallargas
Version undefined posted 05 November 2021
Posted
Nov 05, 2021
10.26434/chemrxiv-2021-75knb
 
Category: Energy
,
Working Paper
, Title:

Organic Photovoltaic Efficiency Predictor: Data-Driven Predictions of Power Conversion Efficiencies of Non-Fullerene Acceptor Organic Solar Cells

, Authors: Brianna Greenstein, Geoffrey Hutchison
Version undefined posted 05 November 2021
Posted
Nov 05, 2021
10.26434/chemrxiv-2021-nvcx9
 
Category: Nanoscience
,
Working Paper
, Title:

Thickness of graphene oxide-based materials as a control parameter

, Authors: ADRIÁN ESTEBAN ARRANZ, Miguel Ángel Arranz, Mónica Morales, Raquel Martin-Folgar, Jesús Álvarez-Rodríguez
Version undefined posted 05 November 2021
Posted
Nov 05, 2021
10.26434/chemrxiv-2021-sp4zs
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

CASPT2 molecular geometries of Fe(II) spin-crossover complexes

, Authors: Brian A. Finney, Sabyasachi Roy Chowdhury, Clara Kirkvold, Bess Vlaisavljevich
Version undefined posted 05 November 2021
Posted
Nov 05, 2021
10.26434/chemrxiv-2021-f0k4f
 
Category: Catalysis
,
Working Paper
, Title:

Contra-Thermodynamic Positional Isomerization of Olefins

, Authors: Kuo Zhao, Robert Knowles
Version undefined posted 05 November 2021
Posted
Nov 05, 2021
10.26434/chemrxiv-2021-1lcbx
 
Category: Physical Chemistry
,
Working Paper
, Title:

A manipulative activity for exploring effective nuclear charge (Zeff)

, Authors: Jillian Kasman, Taylor Slouka, Alan Kiste, Javin Oza
Version undefined posted 05 November 2021
Posted
Nov 05, 2021
10.26434/chemrxiv-2021-3x8p2-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electrochemical cobalt-catalyzed selective carboxylation of benzyl halides with CO2 enabled by low-coordinate cobalt electrocatalysts

, Authors: Christian Malapit, Mayank Tanwar, Andrew Pendergast, Sagar Udyavara, Wesley Beck, Ryan Smith, Selma Kadic, Tommy Primo, Ding Wu, Tanner Stone, Henry White, Matthew Neurock, Matthew Sigman, Shelley Minteer
Version undefined posted 05 November 2021
Posted
Nov 05, 2021
10.26434/chemrxiv-2021-thftp
 
Category: Materials Chemistry
,
Working Paper
, Title:

Absorption and scattering in perfect thermal radiation absorber-emitter metasurfaces

, Authors: Yoshiaki Nishijima, Naoki To, Armandas Balcytis, Sauliur Juodkazis
Version undefined posted 05 November 2021
Posted
Nov 05, 2021
10.26434/chemrxiv-2021-tl6l4
 
Category: Nanoscience
,
Working Paper
, Title:

Metasurfaces as energy valves for sustainable energy management

, Authors: Yoshiaki Nishijima, Shunya Kimura, Yu Takeshima, Saulius Jodkazis
Version undefined posted 05 November 2021
Posted
Nov 05, 2021
10.26434/chemrxiv-2021-bh4vn
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Non-natural protein-protein communication mediated by a DNA-based, antibody-responsive device

, Authors: Simona Ranallo, Daniela Sorrentino, Elisabetta Delibato, Gianfranco Ercolani, Kevin W. Plaxco, Francesco Ricci
Version undefined posted 05 November 2021
Posted
Nov 05, 2021
10.26434/chemrxiv-2021-zz8q0
 
Category: Organic Chemistry
,
Working Paper
, Title:

Metal-Free Z-Selective Allylic C-H Nitrogenation, Oxygenation, and Carbonation of Alkenes by Thianthrenation

, Authors: Wei Shu, Ming-Shang Liu, Hai-Wu Du
Version undefined posted 05 November 2021
Posted
Nov 05, 2021
10.26434/chemrxiv-2021-2w0jx
 
Category: Physical Chemistry
,
Working Paper
, Title:

Functional reconstitution of the insect odorant receptor co-receptor in a tethered lipid bilayer membrane

, Authors: David Kleinheinz, Chiara D'Onofrio, Ulrich Ramach, Colm Carraher, Bernhard Schuster, Wolfgang Knoll, Jakob Andersson
Version undefined posted 05 November 2021
Posted
Nov 05, 2021
10.26434/chemrxiv-2021-cznr1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Heterologous Biosynthesis and Genomics-Driven Derivatization of Fungal Bioactive Sesterterpenoid Variecolin

, Authors: Dexiu Yan, Jemma Arakelyan, Teng Wan, Tsz Ki Chan, Dohyun Ahn, Tsz Kiu Cheung, Ho Ching Chan, Inseo Choi, Pui Yi Ho, Feijun Hu, Yujeong Kim, Hill Lam Lau, Ying Lo Law, Chi Seng Leung, Ritvik Raina, Chun Yin Tong, Kai Kap Wong, Wing Lam Yim, Maria V. Babak, Richard Y. C. Kong, Yudai Matsuda
Version undefined posted 08 November 2021
Posted
Nov 08, 2021
10.26434/chemrxiv-2021-x171c
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Reviving the Coordination Chemistry of Sulfonium Cations

, Authors: Ruiping Li, Nitsan Barel, Vasudevan Subramaniyan, Orit Cohen, Francoise Tibika, Yuri Tulchinsky
Version undefined posted 08 November 2021
Posted
Nov 08, 2021
10.26434/chemrxiv-2021-rb933
 
Category: Organic Chemistry
,
Working Paper
, Title:

An Optical Probe for Real-Time Monitoring of Self-Replicator Emergence and Distinguishing between Replicators

, Authors: Joydev Hatai, Yigit Altay, Ankush Sood, Armin Kiani, Marcel Eleveld, Leila Motiei, David Margulies, Sijbren Otto
Version undefined posted 08 November 2021
Posted
Nov 08, 2021
10.26434/chemrxiv-2021-1kfm6
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Resistive Pulse Sensing with Micro-fabricated Nanopores (NP-RPS) for Sub-micron Biomolecule and Bionanoparticle Analysis

, Authors: Ke LIU
Version undefined posted 08 November 2021
Posted
Nov 08, 2021
10.26434/chemrxiv-2021-qvx0l
 
Category: Physical Chemistry
,
Working Paper
, Title:

Protein unfolding in freeze frames: intermediate states are revealed by variable temperature ion mobility-mass spectrometry.

, Authors: Jakub Ujma, Jacquelyn Jhingree, Emma Norgate, Rosie Upton, Xudong Wang, Florian Benoit, Bruno Bellina, Perdita Barran
Version undefined posted 08 November 2021
Posted
Nov 08, 2021
10.26434/chemrxiv-2021-4g8w7-v3
 
Category: Energy
,
Working Paper
, Title:

Solar-thermal production of graphitic carbon and hydrogen via methane decomposition

, Authors: Mostafa Abuseada, Chuyu Wei, R. Mitchell Spearrin, Timothy S. Fisher
Version undefined posted 08 November 2021
Posted
Nov 08, 2021
10.26434/chemrxiv-2021-drhkb-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ring-Opening Fluorination of Bicyclic Azaarenes

, Authors: Masayuki Komatsuda, Ayane Suto, Hiroki Kondo Jr., Hiroyuki Takada, Kenta Kato, Bunnai Saito, Junichiro Yamaguchi
Version undefined posted 08 November 2021
Posted
Nov 08, 2021
10.26434/chemrxiv-2021-gh325-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Spatiotemporal urban water profiling for the assessment of environmental and public exposure to antimicrobials (antibiotics, antifungals, and antivirals) in the Eerste River Catchment, South Africa

, Authors: ELizabeth Holton, Edward Archer, James Fidal, Thomas Kjeldson, Gideon Wolfaardt, Barbara Kasprzyk-Hordern
Version undefined posted 08 November 2021
Posted
Nov 08, 2021
10.26434/chemrxiv-2021-nhrtf-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Flexible boundary layer using exchange for embedding theories. I. Theory and implementation

, Authors: Zhuofan Shen, William Glover
Version undefined posted 08 November 2021
Posted
Nov 08, 2021
10.26434/chemrxiv-2021-pk7m6-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Flexible boundary layer using exchange for embedding theories. II. QM/MM dynamics of the hydrated electron

, Authors: Zhuofan Shen, Shaoting Peng, William Glover
Version undefined posted 08 November 2021
Posted
Nov 08, 2021
10.26434/chemrxiv-2021-6f71d-v3
 
Category: Polymer Science
,
Working Paper
, Title:

Reversing RAFT Polymerization: Near-Quantitative Monomer Generation via a Catalyst-Free Depolymerization Approach

, Authors: Hyun Suk Wang, Nghia P. Truong, Athina Anastasaki
Version undefined posted 08 November 2021
Posted
Nov 08, 2021
10.26434/chemrxiv-2021-5bqz9
 
Category: Materials Science
,
Working Paper
, Title:

The Role of Areal Capacity in Determining Short Circuiting of Sulfide-Based Solid-State Batteries

, Authors: John Lewis, Chanhee Lee, Yuhgene Liu, Sang Yun Han, Dhruv Prakash, Emily Klein, Hyun-Wook Lee, Matthew McDowell
Version undefined posted 08 November 2021
Posted
Nov 08, 2021
10.26434/chemrxiv-2021-q0vbw
 
Category: Materials Chemistry
,
Working Paper
, Title:

Ferromagnetic 1H-LaBr2 monolayer: a promising 2D piezoelectric

, Authors: Mohammad Noor A-Alam, Michael Nolan
Version undefined posted 08 November 2021
Posted
Nov 08, 2021
10.26434/chemrxiv-2021-v79sv
 
Category: Energy
,
Working Paper
, Title:

Impacts of FERC Order No. 2222 on Dairy Manure Processing in Wisconsin

, Authors: Evan Erickson, Philip Tominac, Victor Zavala
Version undefined posted 08 November 2021
Posted
Nov 08, 2021
10.26434/chemrxiv-2021-wktnm
 
Category: Organic Chemistry
,
Working Paper
, Title:

Doubly linked chiral phenanthrene oligomers for homogeneously π-extended helicenes with large effective conjugation length

, Authors: Yusuke Nakakuki, Takashi Hirose, Hikaru Sotome, Min Gao, Daiki Shimizu, Ruiji Li, Jun-ya Hasegawa, Hiroshi Miyasaka, Kenji Matsuda
Version undefined posted 08 November 2021
Posted
Nov 08, 2021
10.26434/chemrxiv-2021-d9fsx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accelerated Discovery of CH4 Uptake Capacity MOFs using Bayesian Optimization

, Authors: Eric Taw, Jeffrey Neaton
Version undefined posted 08 November 2021
Posted
Nov 08, 2021
10.26434/chemrxiv-2021-2ps1v
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Charge Transfer Landscape Manifesting Structure-Rate Relationship in the Condensed Phase via Machine Learning

, Authors: Dominikus Brian, Xiang Sun
Version undefined posted 08 November 2021
Posted
Nov 08, 2021
10.26434/chemrxiv-2021-fmlzp
 
Category: Catalysis
,
Working Paper
, Title:

Stereoselective Palladium-Catalyzed C(sp3)–H Mono-Arylation of Piperidines and Tetrahydropyrans with a C(4) Directing Group

, Authors: Amalia-Sofia Piticari, Daniele Antermite, Joe I. Higham, J. Harry Moore, Matthew P. Webster, James A Bull
Version undefined posted 08 November 2021
Posted
Nov 08, 2021
10.26434/chemrxiv-2021-ks58d
 
Category: Nanoscience
,
Working Paper
, Title:

Polyethylene Glycol Wrapped Alginate/Graphene Hollow Microfibers as Flexible Supercapacitors

, Authors: Vahid Nasirian, Amir Ehsan Niaraki-Asli, Saurabh Aykar, Mehrnoosh Taghavimehr, Reza Montazami, Nicole Hashemi
Version undefined posted 08 November 2021
Posted
Nov 08, 2021
10.26434/chemrxiv-2021-11wh5
 
Category: Materials Science
,
Working Paper
, Title:

Dehydration Enhances Prebiotic Lipid Remodeling and Vesicle Formation in Acidic Environments

, Authors: Luke H Steller, Martin J Van Kranendonk, Anna Wang
Version undefined posted 08 November 2021
Posted
Nov 08, 2021
10.26434/chemrxiv-2021-rqs79
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Custom ML Module of AIDrugApp for Molecular Identification, Descriptor Calculation, and Building ML/DL QSAR Models

, Authors: Divya Karade
Version undefined posted 08 November 2021
Posted
Nov 08, 2021
10.26434/chemrxiv-2021-3f1f9
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Improved photodecarboxylation properties in zinc photocages constructed using m-nitrophenylacetic acid variants

, Authors: Austin Shigemoto, Avik Bhattacharjee, Erin Hickey, Hallee Boyd, Theresa McCormick, Shawn Burdette
Version undefined posted 09 November 2021
Posted
Nov 09, 2021
10.26434/chemrxiv-2021-z46wl
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electrochemical Synthesis of Allylic Amines from Alkenes and Amines

, Authors: Diana Wang, Karina Targos, Zachary Wickens
Version undefined posted 09 November 2021
Posted
Nov 09, 2021
10.26434/chemrxiv-2021-11hm2
 
Category: Catalysis
,
Working Paper
, Title:

Deep Reaction Network Exploration at a Heterogeneous Catalytic Interface

, Authors: Qiyuan Zhao, Yinan Xu, Jeffrey Greeley, Brett Savoie
Version undefined posted 09 November 2021
Posted
Nov 09, 2021
10.26434/chemrxiv-2021-8d0gn
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Exploiting redox activity of MIL-100(Fe) carrier enables carvacrol prolonged antimicrobial activity

, Authors: Katia Caamaño, Jaquín Calbo, Raquel Heras-Mozos, Bruno J. C Vieira, Joao C. Waerenborgh, Pilar M. Hernández-Muñoz, Rafael Gavara, Mónica Giménez-Marqués
Version undefined posted 09 November 2021
Posted
Nov 09, 2021
10.26434/chemrxiv-2021-lrm31
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Influence of non-protein amino-acid mimosine in peptide conformational propensities from novel Amber force field parameters

, Authors: Asier Urriolabeitia, David De Sancho, Xabier López
Version undefined posted 09 November 2021
Posted
Nov 09, 2021
10.26434/chemrxiv-2021-gq2bg
 
Category: Materials Chemistry
,
Working Paper
, Title:

Boosting the in situ encapsulation of proteins with MIL-100(Fe): the role of strong Lewis acid centers

, Authors: Jesús Cases, Mónica Giménez-Marqués
Version undefined posted 09 November 2021
Posted
Nov 09, 2021
10.26434/chemrxiv-2021-5c1cs
 
Category: Materials Science
,
Working Paper
, Title:

Determining the Self-Limiting Electrospray Deposition Compositional Limits for Mechanically Tunable Polymer Composites

, Authors: Robert Green-Warren, Luc Bontoux, Noah McAllister, Dylan Kovacevich, Asaad Shaikh, Christianna Kuznetsova, Max Tenorio, Lin Lei, Assimina Pelegri, Jonathan Singer
Version undefined posted 09 November 2021
Posted
Nov 09, 2021
10.26434/chemrxiv-2021-t94rt
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

PASSer2.0: Accurate Prediction of Protein Allosteric Sites Through Automated Machine Learning

, Authors: Sian Xiao, Hao Tian, Peng Tao
Version undefined posted 09 November 2021
Posted
Nov 09, 2021
10.26434/chemrxiv-2021-q4319-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A microfluidic system for analysis of electrochemical processing using a highly sensitive optical fiber microcavity

, Authors: Andrzej Krześniak, Tomasz Gabler, Monika Janik, Marcin Koba, Martin Jönsson-Niedziółka, Mateusz Śmietana
Version undefined posted 09 November 2021
Posted
Nov 09, 2021
10.26434/chemrxiv-2021-8pn33-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of (±)-Emtricitabine and (±)-Lamivudine by Chlorotrimethylsilane-Sodium Iodide Promoted Vorbrüggen Glycosylation

, Authors: Sarah Jane Mear, Long V. Nguyen, Ashley J. Rochford, Timothy F. Jamison
Version undefined posted 09 November 2021
Posted
Nov 09, 2021
10.26434/chemrxiv-2021-fk5c0-v2
 
Category: Energy
,
Working Paper
, Title:

Rational Design of Stable Four-Electron-Accepting Carbonyl-N-methylpyridinium Species for High-Performance Lithium-Ion Batteries

, Authors: Xiaoming He, Xiujuan Wang, Wenhao Xue, Guangyuan Gao, Ling Chen, Thomas Baumgartner
Version undefined posted 09 November 2021
Posted
Nov 09, 2021
10.26434/chemrxiv-2021-cf3mz
 
Category: Catalysis
,
Working Paper
, Title:

Unexpected reactivity related to support effects during xylose hydrogenation over ruthenium catalysts

, Authors: Léa Vilcocq, Ana Maria Paez, Victoria Freitas, Laurent Veyre, Pascal Fongarland, Régis Philippe
Version undefined posted 09 November 2021
Posted
Nov 09, 2021
10.26434/chemrxiv-2021-553zh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Embedding non-rigid solutes in an averaged environment: a case study on rhodopsins

, Authors: Niccolò Ricardi, Cristina Elizabeth González-Espinoza, Suliman Adam, Jonathan Church, Igor Schapiro, Tomasz Adam Wesolowski
Version undefined posted 09 November 2021
Posted
Nov 09, 2021
10.26434/chemrxiv-2021-86w18
 
Category: Physical Chemistry
,
Working Paper
, Title:

Quantifying Fluctuations of Average Environments for Embedding Calculations

, Authors: Cristina Gonzalez, Christopher A. Rumble, Daniel Borgis, Tomasz A. Wesolowski
Version undefined posted 09 November 2021
Posted
Nov 09, 2021
10.26434/chemrxiv-2021-1c0c4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Hydrogen properties in an organic molecule revealed by XFEL and electron crystallography

, Authors: Kiyofumi Takaba, Saori Maki-Yonekura, Ichiro Inoue, Kensuke Tono, Tasuku Hamaguchi, Keisuke Kawakami, Hisahi Naitow, Tetsuya Ishikawa, Makina Yabashi, Koji Yonekura
Version undefined posted 09 November 2021
Posted
Nov 09, 2021
10.26434/chemrxiv-2021-jvbfl
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Sustainable Production of Reduced Phosphorus Compounds: Mechanochemical Hydride Phosphorylation Using Condensed Phosphates as a Route to Phosphite

, Authors: Feng Zhai, Tiansi Xin, Michael Geeson, Christopher Cummins
Version undefined posted 09 November 2021
Posted
Nov 09, 2021
10.26434/chemrxiv-2021-fhtqz
 
Category: Organic Chemistry
,
Working Paper
, Title:

Modular allylation of C(sp3)−H bonds by combining decatungstate photocatalysis and HWE olefination in flow

, Authors: Luca Capaldo, Stefano Bonciolini, Antonio Pulcinella, Manuel Nuno, Timothy Noel
Version undefined posted 09 November 2021
Posted
Nov 09, 2021
10.26434/chemrxiv-2021-5vdm7
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Comparison of Linear Response Theory, Projected Initial Maximum Overlap Method, and Molecular Dynamics Based Vibronic Spectra: The Case of Methylene Blue

, Authors: Ali Abou Taka, Shao-Yu Lu, Duncan Gowland, Tim J. Zuehlsdorff, Hector H. Corzo, Aurora Pribram-Jones, Liang Shi, Hrant P. Hratchian, Christine M. Isborn
Version undefined posted 09 November 2021
Posted
Nov 09, 2021
10.26434/chemrxiv-2021-22c7z
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Unlocking the hydrolytic mechanism of GH92 α-1,2-mannosidases: computation inspires using C-glycosides as Michaelis complex mimics

, Authors: Santiago Alonso-Gil, Kamil Parkan, Jakub Kaminský, Radek Pohl, Takatsugu Miyazaki
Version undefined posted 09 November 2021
Posted
Nov 09, 2021
10.26434/chemrxiv-2021-tv8v4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Expanding the Current Boundaries of Nature-based Modeling and Computing: Chem-Inspiration for Meta-Heuristics

, Authors: Yovani Marrero-Ponce, Yasser B. Ruiz-Blanco, Yuviny Echevarría, Felix Martinez-Rios, Rafael Bello, Carlos Morrel, Ricardo Vivas-Reyes
Version undefined posted 10 November 2021
Posted
Nov 10, 2021
10.26434/chemrxiv-2021-k7ghz
 
Category: Analytical Chemistry
,
Working Paper
, Title:

An Extended Gate Field Effect Transistor-based (EGFET-based) Urea Microbiosensor Based on Polypyrrole

, Authors: Merve Oğuz, İpek Avci, Mustafa SEN
Version undefined posted 10 November 2021
Posted
Nov 10, 2021
10.26434/chemrxiv-2021-z5bf4
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Readily-Reconfigurable Continuous-Stirred Tank Photochemical Reactor Platform

, Authors: Daniel Francis, John Blacker, Nikil Kapur, Stephen Marsden
Version undefined posted 10 November 2021
Posted
Nov 10, 2021
10.26434/chemrxiv-2021-dltqw
 
Category: Catalysis
,
Working Paper
, Title:

Tuning the Photocatalytic Activity of Layered Perovskite Niobates by Controlled Ion Exchange and Hydration

, Authors: Calin Ladasiu, Natalia Kulischow, Roland Marschall
Version undefined posted 10 November 2021
Posted
Nov 10, 2021
10.26434/chemrxiv-2021-m73h6
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Cold Denaturation of Proteins in the Absence of Solvent

, Authors: Emma Norgate, Rosie Upton, Bruno Bellina, Kjetil Hansen, Catherine Brookes, Argyris Politis, Perdita Barran
Version undefined posted 10 November 2021
Posted
Nov 10, 2021
10.26434/chemrxiv-2021-r7k5v
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stereospecific, Pyrylium Salt-Catalyzed O-Glycosylations of Phenols and Alkyl Alcohols

, Authors: Michael Martin Nielsen, Thomas Holmstrøm, Christian Marcus Pedersen
Version undefined posted 10 November 2021
Posted
Nov 10, 2021
10.26434/chemrxiv-2021-v51mb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Explaining and avoiding failures modes in goal-directed generation

, Authors: Maxime Langevin, Rodolphe Vuilleumier, Marc Bianciotto
Version undefined posted 10 November 2021
Posted
Nov 10, 2021
10.26434/chemrxiv-2021-4m6b3-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electrochemical Benzylic C-H Functionalization with Isocyanides

, Authors: Shanyu Tang, Régis Guillot, Laurence Grimaud, Maxime Vitale, Guillaume VINCENT
Version undefined posted 10 November 2021
Posted
Nov 10, 2021
10.26434/chemrxiv-2021-fwxs8
 
Category: Catalysis
,
Working Paper
, Title:

Gram-Scale Synthesis of the N-Phenyl Phenothiazine Photocatalyst by Benzyne Addition

, Authors: Erin Welsh, Katherine Robertson, Alex Speed
Version undefined posted 10 November 2021
Posted
Nov 10, 2021
10.26434/chemrxiv-2021-sg1fl
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Insight into the Gd–Pt Bond: Slow Magnetic Relaxation of a Heterometallic Gd–Pt Complex

, Authors: Takefumi Yoshida, Ahmed Shabana, Haitao Zhang, David Chukwuma Izuogu, Tetsu Sato, Kentaro Fuku, Hitoshi Abe, Yoji Horii, Goulven Cosquer, Norihisa Hoshino, Tomoyuki Akutagawa, Alex J. W. Thom, Shinya Takaishi, Masahiro Yamashita
Version undefined posted 10 November 2021
Posted
Nov 10, 2021
10.26434/chemrxiv-2021-rpkq9
 
Category: Catalysis
,
Working Paper
, Title:

Tetrameric Aryl Palladium Bromide Intermediates Leading to Facile Transmetalation in Suzuki–Miyaura Cross-Couplings with Pd@MIL-101-NH2(Cr)

, Authors: Alejandro Valiente, Cheuk-Wai Tai, Mårten Ahlquist, Belén Martín-Matute
Version undefined posted 10 November 2021
Posted
Nov 10, 2021
10.26434/chemrxiv-2021-gdgxf
 
Category: Organic Chemistry
,
Working Paper
, Title:

One-Pot Preparation of (NH)-Phenanthridinones and Amide-Functionalized [7]Helicene-like Molecules from Biaryl Dicar-boxylic Acids

, Authors: Takumi Furuta, Takuya Murai, Yongning Xing, Mayu Kurokawa, Toshifumi Kuribayashi, Masanori Nikaido, Elghareeb E. Elboray, Shohei Hamada, Yusuke Kobayashi, Takahiro Sasamori, Takeo Kawabata
Version undefined posted 11 November 2021
Posted
Nov 11, 2021
10.26434/chemrxiv-2021-0wzfl
 
Category: Nanoscience
,
Working Paper
, Title:

Scientometric analysis of the knowledge domain in nanotoxicology

, Authors: Vladimir Chrishtop, Artur Prilepskii, Varvara Nikonorova, Vladimir Mironov
Version undefined posted 11 November 2021
Posted
Nov 11, 2021
10.26434/chemrxiv-2021-350tk
 
Category: Physical Chemistry
,
Working Paper
, Title:

Can aluminum, a non-redox metal, alter the thermodynamics of key biological redox processes? The DPPH-QH 2 radical scavenging reaction as a test case.

, Authors: Jose Lanuza, Veronica Postils, Xabier Lopez
Version undefined posted 11 November 2021
Posted
Nov 11, 2021
10.26434/chemrxiv-2021-m0brp
 
Category: Energy
,
Working Paper
, Title:

Enhanced electrocatalysts fabricated via quenched ultrafast sintering: physicochemical properties and water oxidation applications

, Authors: Antonino Curcio, Matthew J. Robson, Alessio Belotti, Zhiwei Hu, Yi-Ying Chin, Chien-Te Chen, Hong-Ji Lin, Francesco Ciucci
Version undefined posted 11 November 2021
Posted
Nov 11, 2021
10.26434/chemrxiv-2021-d0mr9
 
Category: Catalysis
,
Working Paper
, Title:

An In Vivo Biocatalytic Cascade Featuring an Artificial Enzyme Catalyzed New-to-Nature Reaction

, Authors: Linda Ofori Atta, Zhi Zhou, Gerard Roelfes
Version undefined posted 11 November 2021
Posted
Nov 11, 2021
10.26434/chemrxiv-2021-nppzq
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Spin states, bonding and magnetism in mixed valence iron(0)–iron(II) complexes

, Authors: Daniel Kim, Daniel Wilson, Majed Fataftah, Brandon Mercado, Patrick Holland
Version undefined posted 11 November 2021
Posted
Nov 11, 2021
10.26434/chemrxiv-2021-s05gh-v2
 
Category: Catalysis
,
Working Paper
, Title:

Direct Synthesis and Applications of Solid Silylzinc Reagents

, Authors: Ramesh Rasappan, Revathi Chandrasekaran, Feba Thomas Pulikkottil, Krishna Suresh
Version undefined posted 11 November 2021
Posted
Nov 11, 2021
10.26434/chemrxiv-2021-sv16l-v2
 
Category: Catalysis
,
Working Paper
, Title:

Efficient Electrochemical Reduction of CO2 to Formate in Methanol Solutions by Mn Functionalized Electrodes in the Presence of Amines

, Authors: Francesca Marocco Studardi, Arianna Tiozzo, Laura Rotundo, Roberto Gobetto, Carlo Nervi, Julien Leclaire
Version undefined posted 11 November 2021
Posted
Nov 11, 2021
10.26434/chemrxiv-2021-j24z0
 
Category: Catalysis
,
Working Paper
, Title:

Highly Functional Group Tolerant, (E)-Selective Transfer Semihydrogenation of Alkynes Catalysed by Iridium Complex Bearing Unsymmetrical Ferrocene-Based Phosphine Ligand

, Authors: Rafał Kusy, Marcin Lindner, Jakub Wagner, Karol Grela
Version undefined posted 12 November 2021
Posted
Nov 12, 2021
10.26434/chemrxiv-2021-8xqp2-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Coordination-Induced Band Gaps in MOFs

, Authors: Craig A. Peeples, Ahmet Çetinkaya, Franz-Josef Schmitt, Patrik Tholen, Yunus Zorlu, Kai Bin Yu, Jens Beckmann, Gabriel Hanna, Gündoğ Yücesan, Ozgur Yazaydin
Version undefined posted 12 November 2021
Posted
Nov 12, 2021
10.26434/chemrxiv-2021-032f3-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

An Extended Gate Field Effect Transistor (EGFET) pH Microsensor

, Authors: İpek Avcı, Merve Oğuz, Mustafa Şen
Version undefined posted 12 November 2021
Posted
Nov 12, 2021
10.26434/chemrxiv-2021-wzzsk-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Modular Terpene Synthesis Enabled by Mild Electrocatalytic Couplings

, Authors: Stephen Harwood, Maximilian Palkowitz, Cara Gannett, Paulo Perez, Zhen Yao, Lijie Sun, Hector Abruña, Scott Anderson, phil baran
Version undefined posted 12 November 2021
Posted
Nov 12, 2021
10.26434/chemrxiv-2021-zqptw-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Searching Building Blocks with Large Excited-State Gaps in Five-memebered Heterocyclic Rings by Aromaticity Strategy

, Authors: Qi Sun
Version undefined posted 12 November 2021
Posted
Nov 12, 2021
10.26434/chemrxiv-2021-zfzp1-v2
 
Category: Energy
,
Working Paper
, Title:

Bipolar doping and thermoelectric properties of Zintl arsenide Eu5In2As6

, Authors: Naoki Tomitaka, Yosuke Goto, Kota Morino, Kazuhisa Hoshi, Yuki Nakahira, Hiroaki Ito, Akira Miura, Hidetomo Usui, Yoshikazu Mizuguchi
Version undefined posted 12 November 2021
Posted
Nov 12, 2021
10.26434/chemrxiv-2021-9kq0r
 
Category: Organic Chemistry
,
Working Paper
, Title:

3D Printing of Aramid Nanofiber Composites by Stereolithography

, Authors: Sachini Perera, Alejandra Durand-Silva, Ashele Remy, Shashini Diwakara, Ronald Smaldone
Version undefined posted 12 November 2021
Posted
Nov 12, 2021
10.26434/chemrxiv-2021-5pj1d
 
Category: Materials Chemistry
,
Working Paper
, Title:

Investigating the Role of Surface Depletion in Governing Electron Transfer Events in Colloidal Plasmonic Nanocrystals

, Authors: Bharat Tandon, Sofia A. Shubert-Zuleta, Delia J. Milliron
Version undefined posted 12 November 2021
Posted
Nov 12, 2021
10.26434/chemrxiv-2021-b8nb3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Linking metal-organic cages pairwise as a design approach for assembling multivariate crystalline materials

, Authors: Adrian Markwell-Heys, Michael Roemelt, Ashley Slattery, Oliver Linder-Patton, Witold Bloch
Version undefined posted 12 November 2021
Posted
Nov 12, 2021
10.26434/chemrxiv-2021-tlvxw
 
Category: Materials Chemistry
,
Working Paper
, Title:

Electrosynthesis of Biocompatible Free-Standing PEDOT Thin Films at a Polarised Liquid|Liquid Interface

, Authors: Rob A. Lehane, Alonso Gamero-Quijano, Sigita Malijauskaite, Angelika Holzinger, Michele Conroy, Fathima Laffir, Amit Kumar, Ursel Bangert, Kieran McGourty, Micheál D. Scanlon
Version undefined posted 12 November 2021
Posted
Nov 12, 2021
10.26434/chemrxiv-2021-dtml6
 
Category: Organic Chemistry
,
Working Paper
, Title:

1,2,3-Tri(9-anthryl)benzene. Photophysical Properties and Solid State Intermolecular Interactions of Radially Arranged, Congested Aromatic π-Planes

, Authors: Tomohiko Nishiuchi, Hikaru Sotome, Kazuto Shimizu, Hiroshi Miyasaka, Takashi Kubo
Version undefined posted 12 November 2021
Posted
Nov 12, 2021
10.26434/chemrxiv-2021-8vhcl
 
Category: Organic Chemistry
,
Working Paper
, Title:

Oxidative [3+2]-annulation of nitroalkenes and azolium ylides in the presence of Cu(II): efficient synthesis of [5,5]-annulated N-fused heterocycles

, Authors: Vladimir A. Motornov, Andrey A. Tabolin, Sema L. Ioffe
Version undefined posted 12 November 2021
Posted
Nov 12, 2021
10.26434/chemrxiv-2021-rx2rm
 
Category: Organic Chemistry
,
Working Paper
, Title:

Mechanistic Insights on the Mechanosynthesis of Phenytoin, a WHO Essential Medicine

, Authors: Francesco Puccetti, Stipe Lukin, Krunoslav Užarević, Evelina Colacino, Ivan Halasz, Carsten Bolm, José G. Hernández
Version undefined posted 12 November 2021
Posted
Nov 12, 2021
10.26434/chemrxiv-2021-mw7wp
 
Category: Energy
,
Working Paper
, Title:

Deconvoluting the Impacts of the Active Material Skeleton and the Inactive Phase Morphology on the Performance of Lithium Ion Battery Electrodes

, Authors: Mehdi Chouchane, Alejandro A. Franco
Version undefined posted 12 November 2021
Posted
Nov 12, 2021
10.26434/chemrxiv-2021-g54hd
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational Insights in DNA Methylation: Catalytic and Mechanistic Elucidations

, Authors: Mansour H. Almatarneh, Ghada G. Kayed, Mohammednoor Altarawneh, Yuming Zhao, Amita Verma
Version undefined posted 12 November 2021
Posted
Nov 12, 2021
10.26434/chemrxiv-2021-gfqrl
 
Category: Catalysis
,
Working Paper
, Title:

Ir-Catalyzed Chemodivergent Allenylic Alkylation of Vinyl Az-ides: Highly Enantioselective Synthesis of α-Allenylic Amides and Ketones

, Authors: Aditya Chakrabarty, Santanu Mukherjee
Version undefined posted 12 November 2021
Posted
Nov 12, 2021
10.26434/chemrxiv-2021-j9f0s
 
Category: Catalysis
,
Working Paper
, Title:

Interrogation of the Selectivity and Electrokinetics of CO2 Reduction by AgSn Films in the Presence of Protic Organic [DBU–H]+ Cations as judged by Impedance Spectroscopy and Distribution of Relaxation Times Analysis

, Authors: Thabiso Kunene, Abderrahman Atifi, Joel Rosenthal
Version undefined posted 12 November 2021
Posted
Nov 12, 2021
10.26434/chemrxiv-2021-dhggv
 
Category: Materials Science
,
Working Paper
, Title:

High Accuracy Semi-Empirical Quantum Models Based on a Reduced Training Set

, Authors: Cong Huy Pham, Rebecca Lindsey, Laurence Fried, Nir Goldman
Version undefined posted 12 November 2021
Posted
Nov 12, 2021
10.26434/chemrxiv-2021-2clcb
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Substrate multiplexed protein engineering facilitates promiscuous biocatalytic synthesis

, Authors: Allwin McDonald, Peyton Higgins, Andrew Buller
Version undefined posted 12 November 2021
Posted
Nov 12, 2021
10.26434/chemrxiv-2021-xl252
 
Category: Materials Chemistry
,
Working Paper
, Title:

Origin of Enhanced Thermal Atomic Layer Etching of Amorphous HfO2

, Authors: Rita Mullins, Jose Julio Gutiérrez Moreno, Michael Nolan
Version undefined posted 12 November 2021
Posted
Nov 12, 2021
10.26434/chemrxiv-2021-7lq8s
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Strategies for Computer-Aided Discovery of Novel Open-Shell Polymers

, Authors: Omri Abarbanel, Julisa Rozon, Geoffrey Hutchison
Version undefined posted 15 November 2021
Posted
Nov 15, 2021
10.26434/chemrxiv-2021-wjr6k
 
Category: Catalysis
,
Working Paper
, Title:

Direct SN2 or SN2X Manifold – Mechanistic Study of Ion-Pair Catalyzed Carbon(sp3)-Carbon(sp3) Bond Formation

, Authors: Richmond Lee, Chi Bong Eric Chao, Xu Ban, Siu Min Tan, Haibo Yu, Christopher J. T. Hyland, Choon-Hong Tan
Version undefined posted 15 November 2021
Posted
Nov 15, 2021
10.26434/chemrxiv-2021-n9hrb
 
Category: Materials Chemistry
,
Working Paper
, Title:

Can substitutions affect the oxidative stability of lithium argyrodite solid electrolytes?

, Authors: Ananya Banik, Yunsheng Liu, Saneyuki Ohni, Yannik Rudel, Alberto Jiménez-Solano, Andrei Gloskovskii, Nella Vargas-Barbosa, Yifei Mo, Wolfgang Zeier
Version undefined posted 15 November 2021
Posted
Nov 15, 2021
10.26434/chemrxiv-2021-3j2sz
 
Category: Catalysis
,
Working Paper
, Title:

Cell-free biosynthesis of ω-hydroxy acids boosted by a synergistic combination of alcohol dehydrogenases

, Authors: Susana Velasco, Javier Santiago-Arcos, Maria Grazia, Fernando López-Gallego
Version undefined posted 15 November 2021
Posted
Nov 15, 2021
10.26434/chemrxiv-2021-vgprq
 
Category: Physical Chemistry
,
Working Paper
, Title:

Polymorphism in Griseofulvin: New Story of an Old Drug with Polyethylene Glycol

, Authors: Xiao Ou, Shuting Li, Yunyun Chen, Haowei Rong, Ao Li, Ming Lu
Version undefined posted 15 November 2021
Posted
Nov 15, 2021
10.26434/chemrxiv-2021-0dh6d
 
Category: Catalysis
,
Working Paper
, Title:

One-Step Biocatalytic Synthesis of Sustainable Surfactants Using Selective Amide Bond Formation

, Authors: Max Lubberink, Christian Schnepel, Christopher Baldwin, Nicholas Turner, Sabine Flitsch
Version undefined posted 15 November 2021
Posted
Nov 15, 2021
10.26434/chemrxiv-2021-f8lgs
 
Category: Materials Science
,
Working Paper
, Title:

Predicted Melt Curve and Liquid Shear Viscosity of RDX up to 30 GPa

, Authors: Matthew Kroonblawd, H. Keo Springer
Version undefined posted 15 November 2021
Posted
Nov 15, 2021
10.26434/chemrxiv-2021-v22fb
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Splitting chemical structure data sets for federated privacy-preserving machine learning

, Authors: Jaak Simm, Lina Humbeck, Adam Zalewski, Noe Sturm, Wouter Heyndrickx, Yves Moreau, Bernd Beck, Ansgar Schuffenhauer
Version undefined posted 15 November 2021
Posted
Nov 15, 2021
10.26434/chemrxiv-2021-xd440-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Hyperfine Coupling Constants in Local Exact Two-Component Theory

, Authors: Yannick J. Franzke, Jason M. Yu
Version undefined posted 15 November 2021
Posted
Nov 15, 2021
10.26434/chemrxiv-2021-wnz1v-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Chiral control of spin-crossover dynamics in Fe(II) complexes

, Authors: Malte Oppermann, Francesco Zinna, Jérôme Lacour, Majed Chergui
Version undefined posted 15 November 2021
Posted
Nov 15, 2021
10.26434/chemrxiv-2021-v0pjv
 
Category: Polymer Science
,
Working Paper
, Title:

Solvent-structured PEDOT:PSS surfaces: fabrication strategies and nanoscale properties

, Authors: Matteo Sanviti, Lars Mester, Rainer Hillenbrand, Angel Alegria, Daniel E. Martinez-Tong
Version undefined posted 15 November 2021
Posted
Nov 15, 2021
10.26434/chemrxiv-2021-jwltx
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Multiplexed Conformationally-Selective, Localized Gas-Phase Hydrogen Deuterium Exchange of Protein Ions Enabled by Transmission-Mode Electron Capture Dissociation

, Authors: Ritu Chaturvedi, Ian Webb
Version undefined posted 15 November 2021
Posted
Nov 15, 2021
10.26434/chemrxiv-2021-d20z6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Implicit solvent models fail to reproduce secondary structures of de novo designed peptides

, Authors: Eric Lang, Emily Baker, Derek Woolfson, Adrian Mulholland
Version undefined posted 15 November 2021
Posted
Nov 15, 2021
10.26434/chemrxiv-2021-1x2zl
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ru(0)-Catalyzed Alkenylation of 2-Carboxaldimine Heterocyclopenta-dienes with H2 Transfer

, Authors: Roberto Sala, Gredy Kiala, Luis F. Veiros, Gianluigi Broggini, Giovanni Poli, Julie Oble
Version undefined posted 15 November 2021
Posted
Nov 15, 2021
10.26434/chemrxiv-2021-41j63
 
Category: Catalysis
,
Working Paper
, Title:

Elucidating the role of CO in NO storage mechanism on Pd/SSZ-13 with in situ DRIFTS

, Authors: Inhak Song, Konstantin Khivantsev, Yong Wang, Janos Szanyi
Version undefined posted 15 November 2021
Posted
Nov 15, 2021
10.26434/chemrxiv-2021-43n1f
 
Category: Materials Chemistry
,
Working Paper
, Title:

Mixing, Domains, and Fast Li-ion Dynamics in Ternary Li-Sb-Bi Battery Anode Alloys

, Authors: Peter Kalisvaart, Madhusudan Chaudhary,, Amit Bhattacharya, Vladimir Michaelis, Jillian Buriak
Version undefined posted 15 November 2021
Posted
Nov 15, 2021
10.26434/chemrxiv-2021-skp0w
 
Category: Catalysis
,
Working Paper
, Title:

Visible Light Promoted Metal Free Sustainable Reduction of Activated Carbon-Carbon Double Bonds Without Any External Reductant

, Authors: Anindita Bhowmick, Prakash K. Warghude, Dr. Ramakrishna G. Bhat
Version undefined posted 15 November 2021
Posted
Nov 15, 2021
10.26434/chemrxiv-2021-qrzf1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Switchable radical carbonylation by polarity-regulation

, Authors: Bin Lu, Xiaotian Qi, Wen-Jing Xiao, Jia-Rong Chen
Version undefined posted 15 November 2021
Posted
Nov 15, 2021
10.26434/chemrxiv-2021-qz268
 
Category: Physical Chemistry
,
Working Paper
, Title:

Ultrafast base rotations mediate a solvent-assisted back-electron transfer in UV-excited DNA single strands

, Authors: Benjamin Bauer, Rahul Sharma, Majed Chergui, Malte Oppermann
Version undefined posted 15 November 2021
Posted
Nov 15, 2021
10.26434/chemrxiv-2021-5s5j8
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Entropy in the molecular recognition of membrane protein-lipid interactions

, Authors: Pei Qiao, Samantha Schrecke, Thomas Walker, Jacob McCabe, Jixing Lyu, Yun Zhu, Tianqi Zhang, Smriti Kumar, David Clemmer, David Russell, Arthur Laganowsky
Version undefined posted 15 November 2021
Posted
Nov 15, 2021
10.26434/chemrxiv-2021-mj9c2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Pd(II)-catalyzed enantioselective C(sp3)–H arylation of cy-clopropanes and cyclobutanes guided by tertiary alkyla-mines.

, Authors: Matthew Gaunt, Jesus Rodrigalvarez, Luke Reeve, Javier Miro
Version undefined posted 16 November 2021
Posted
Nov 16, 2021
10.26434/chemrxiv-2021-g856r
 
Category: Organic Chemistry
,
Working Paper
, Title:

Directed Palladium Catalyzed Acetoxylation of Indolines. Total Synthesis of N-Benzoylcylindrocarine

, Authors: Kristen Flynn, Kolby White, Mohammad Movassaghi
Version undefined posted 16 November 2021
Posted
Nov 16, 2021
10.26434/chemrxiv-2021-1bs1t
 
Category: Catalysis
,
Working Paper
, Title:

Unveiling the Degradation Nature of Pt/NbOx/C Catalysts for Oxygen Reduction Reaction via in situ X-ray Absorption Spectroscopy

, Authors: Ershuai Liu, Qingying Jia, Jun Yang, Kai Sun, Li Jiao, Thomas Stracensky, Sanjeev Mukerjee
Version undefined posted 16 November 2021
Posted
Nov 16, 2021
10.26434/chemrxiv-2021-h6b9d
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Ex vivo performance evaluation of a transdermal gold injectable microneedle for tyrosinase sensing

, Authors: Sorour Darvishi, Hubert Girault
Version undefined posted 16 November 2021
Posted
Nov 16, 2021
10.26434/chemrxiv-2021-g6rj2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Multigram Scale Total Synthesis of Piperarborenines C-E

, Authors: Jason Lenihan, Matthew Mailloux, Aaron Beeler
Version undefined posted 16 November 2021
Posted
Nov 16, 2021
10.26434/chemrxiv-2021-gqq59
 
Category: Catalysis
,
Working Paper
, Title:

Ni@C Catalyzed Hydrogenation of Acetophenone to Phenylethanol under Industrial Mild Conditions in Flow Reactor

, Authors: Shanshan Lin, Jianguo liu, Longlong Ma
Version undefined posted 16 November 2021
Posted
Nov 16, 2021
10.26434/chemrxiv-2021-hg50n
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic, contra-Thermodynamic Alkene Isomerization

, Authors: Gino Occhialini, Vignesh Palani, Alison Wendlandt
Version undefined posted 16 November 2021
Posted
Nov 16, 2021
10.26434/chemrxiv-2021-kwf6m
 
Category: Materials Chemistry
,
Working Paper
, Title:

The syntheses, structures and spectroelectrochemical properties of 6-oxo-verdazyl derivatives bearing surface anchoring groups

, Authors: Varshini Kumar, Jian-Zhong Wu, Martyna Judd, Elodie Rousset, Marcus Korb, Stephen Moggach, Nicholas Cox, Paul Low
Version undefined posted 16 November 2021
Posted
Nov 16, 2021
10.26434/chemrxiv-2021-tqjwg
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantification of geometric errors made simple: application to main-group molecular structures

, Authors: Stefan Vuckovic
Version undefined posted 16 November 2021
Posted
Nov 16, 2021
10.26434/chemrxiv-2021-9h7wz
 
Category: Materials Chemistry
,
Working Paper
, Title:

Heavy metal-free visible-to-UV photon upconversion with over 20% efficiency sensitized by a ketocoumarin derivative

, Authors: Masanori Uji, Naoyuki Harada, Nobuo Kimizuka, Nobuhiro Yanai
Version undefined posted 16 November 2021
Posted
Nov 16, 2021
10.26434/chemrxiv-2021-3jhbh
 
Category: Catalysis
,
Working Paper
, Title:

Effects of Axial Solvent Coordination to Dirhodium Complexes on Reactivity and Selectivity in C–H Insertion Reactions: A Computational Study

, Authors: Croix Laconsay, Anna Pla-Quintana, Dean Tantillo
Version undefined posted 16 November 2021
Posted
Nov 16, 2021
10.26434/chemrxiv-2021-c6gz7-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Enabling Tunable Hydrophilicity of PDMS via Metal-ligand Coordinated Dynamic Networks

, Authors: Xinyue Zhang, Ralph Crisci, John. A Finlay, Hongyi Cai, Anthony S. Clare, Zhan Chen, Meredith N. Silberstein
Version undefined posted 16 November 2021
Posted
Nov 16, 2021
10.26434/chemrxiv-2021-9pztk
 
Category: Polymer Science
,
Working Paper
, Title:

Mechanically Triggered Carbon Monoxide Release with Turn-On Aggregation-Induced Emission

, Authors: Yunyan Sun, William Neary, Zach Burke, Hai Qian, Lingyang Zhu, Jeff Moore
Version undefined posted 16 November 2021
Posted
Nov 16, 2021
10.26434/chemrxiv-2021-2x8fk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Improved Electrophile Design for Exquisite Covalent Molecule Selectivity

, Authors: José Montaño, Brian Wang, Regan Volk, Virginia Garda, Balyn Zaro
Version undefined posted 16 November 2021
Posted
Nov 16, 2021
10.26434/chemrxiv-2021-67z8j-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Solvent vapor annealing for controlled pore expansion of block copolymer-assembled inorganic mesoporous films

, Authors: Alberto Alvarez-Fernandez, Maximiliano Jara Fornerod, Barry Reid, Stefan Guldin
Version undefined posted 16 November 2021
Posted
Nov 16, 2021
10.26434/chemrxiv-2021-8v9t7
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Amantadine Variants Activity Against Multiple Influenza A Viruses

, Authors: Μarianna Stampolaki, Christina Tzitzoglaki, Christos Liolios, Anja Hoffmann, Brent Johnson, Ioannis Stylianakis, Roland Zell, Andreea Turcu, Patrick Schmerer, Kristin Döring, Chunlong Ma, Ivi Theodosia Antoniadou, David Fedida, Fransesc Sureda, Stephen Wharton, Jun Wang, Santiago Vázquez, Michaela Schmidtke, Antonios Kolocouris
Version undefined posted 16 November 2021
Posted
Nov 16, 2021
10.26434/chemrxiv-2021-5dqxx
 
Category: Nanoscience
,
Working Paper
, Title:

Mapping the Morphological Landscape of Oligomeric Di-block Peptide Polymer Amphiphiles

, Authors: Benjamin Allen, Zoe Wright, Hailey Taylor, Thomas Oweida, Sabila Kader-Pinky, Emily Patteson, Kara Bucci, Caleb Cox, Yaroslava Yingling, Abigail Knight
Version undefined posted 16 November 2021
Posted
Nov 16, 2021
10.26434/chemrxiv-2021-jl1z2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Covalent Functionalization of Nickel Phosphide Nanocrystals with Aryl-Diazonium Salts

, Authors: Ian Murphy, Peter Rice, Madison Monahan, Leo Zasada, Elisa Miller, Simone Raugei, Brandi Cossairt
Version undefined posted 16 November 2021
Posted
Nov 16, 2021
10.26434/chemrxiv-2021-3p4pp-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Halide-selective, proton-coupled anion transport by phenylthiosemicarbazones

, Authors: Ethan N.W. Howe, Vai-Vai Tiffany Chang, Xin Wu, Mohamed Fares, William Lewis, Lauren K. Macreadie, Philip Alan Gale
Version undefined posted 16 November 2021
Posted
Nov 16, 2021
10.26434/chemrxiv-2021-m85zk-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cationic DABCO-based Catalyst for Site-Selective C−H Alkylation via Photoinduced Hydrogen-Atom Transfer

, Authors: Akira Matsumoto, Keiji Maruoka
Version undefined posted 16 November 2021
Posted
Nov 16, 2021
10.26434/chemrxiv-2021-kp3v9-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

First-principles surface characterization and water adsorption of Fe3P schreibersite

, Authors: Riccardo Dettori, Nir Goldman
Version undefined posted 16 November 2021
Posted
Nov 16, 2021
10.26434/chemrxiv-2021-zjk59
 
Category: Organic Chemistry
,
Working Paper
, Title:

Palladium Catalyzed Enantioselective Hayashi-Miyaura Reaction for Pharmaceutically Important 4-Aryl-3,4-Dihydrocoumarins

, Authors: Jixing Lai, Chen Yang, René Csuk, Baoan Song, Shengkun Li
Version undefined posted 16 November 2021
Posted
Nov 16, 2021
10.26434/chemrxiv-2021-z32hb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Direct and indirect role of Fe doping in NiOOH monolayer for water oxidation catalysis

, Authors: Manish Kumar, Simone Piccinin, Varadharajan Srinivasan
Version undefined posted 16 November 2021
Posted
Nov 16, 2021
10.26434/chemrxiv-2021-kthjg-v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Studies into exfoliation and coating of Egyptian blue in methanol for application to the detection of latent fingermarks

, Authors: Sorour Shahbazi, John Goodpaster, Gregory Smith, Thomas Becker, Simon W. Lewis
Version undefined posted 16 November 2021
Posted
Nov 16, 2021
10.26434/chemrxiv-2021-8q72j-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Ring Mechanism of Fast Na+Ion Transport in Na2LiFeTeO6: Insight from MolecularDynamics Simulation

, Authors: Kartik Sau, Tamio Ikeshoji
Version undefined posted 16 November 2021
Posted
Nov 16, 2021
10.26434/chemrxiv-2021-s79hz
 
Category: Physical Chemistry
,
Working Paper
, Title:

Multiscale modeling of bio-nano interactions of zero-valent silver nanoparticles.

, Authors: Julia Subbotina, Vladimir Lobaskin
Version undefined posted 17 November 2021
Posted
Nov 17, 2021
10.26434/chemrxiv-2021-5rsr2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Weak nuclear spin singlet relaxation mechanisms revealed by experiment and computation

, Authors: Alexej Jerschow, Boris Kharkov, Xueyou Duan, Jyrki Rantaharju, Mohamed Sabba, Malcolm Levitt, James Canary
Version undefined posted 17 November 2021
Posted
Nov 17, 2021
10.26434/chemrxiv-2021-7bgpc
 
Category: Materials Chemistry
,
Working Paper
, Title:

Supramolecular Reinforcement of a Large Pore 2D Covalent Organic Framework

, Authors: Shashini Diwakara, Whitney Ong, Yalini Wijesundara, Robert Gearhart, Fabian Herbert, Sarah Fisher, Gregory McCandless, Sampath Alahakoon, Jeremiah Gassensmith, Sheel Dodani, Ronald Smaldone
Version undefined posted 17 November 2021
Posted
Nov 17, 2021
10.26434/chemrxiv-2021-89q05
 
Category: Catalysis
,
Working Paper
, Title:

Co@CoO: a Unique Catalyst for Hydrogenolysis of Biomass-derived 5-Hydroxymethylfurfural to 2,5-Dimethylfuran

, Authors: Shuang Xiang, Lin Dong, Zhiqiang Wang, Xue Han, Luke Daemen, Yongqiang Cheng, Yong Guo, Xiaohui Liu, Anibal J Ramirez-Cuesta, Sihai Yang, Xue-Qing Gong, Yanqin Wang
Version undefined posted 17 November 2021
Posted
Nov 17, 2021
10.26434/chemrxiv-2021-tjsr8
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Highly Sensitive Pesticide Detection using Electrochemically Prepared Silver-Gum Arabic Nanocluster-based SERS Substrates

, Authors: Yuqing Yang, Alan O'Riordan, Pierre Lovera
Version undefined posted 17 November 2021
Posted
Nov 17, 2021
10.26434/chemrxiv-2021-32jkj
 
Category: Organic Chemistry
,
Working Paper
, Title:

Direct Synthesis of Vinylene Carbonates from Aromatic Aldehydes

, Authors: Killian Onida, Leyli Ibrahimli, Nicolas Duguet
Version undefined posted 17 November 2021
Posted
Nov 17, 2021
10.26434/chemrxiv-2021-mw0p5
 
Category: Catalysis
,
Working Paper
, Title:

Radical Perfluoroalkylation Enabled by a Catalytically Generated Halogen Bonding Complex and Visible Light Irradiation

, Authors: Tarannum Tasnim, Calvin Ryan, Miranda Christensen, Christopher Fennell, Spencer Pitre
Version undefined posted 17 November 2021
Posted
Nov 17, 2021
10.26434/chemrxiv-2021-zg076
 
Category: Nanoscience
,
Working Paper
, Title:

Conjugation of oligo-His peptides to magnetic γ-Fe2O3@SiO2 core-shell nanoparticles promotes their access to the cytosol

, Authors: Mathilde Le Jeune, Emilie Secret, Michaël Trichet, Aude Michel, Delphine Ravault, Françoise Illien, Jean-Michel Siaugue, Sandrine Sagan, Fabienne Burlina, Christine Ménager
Version undefined posted 17 November 2021
Posted
Nov 17, 2021
10.26434/chemrxiv-2021-1vcw9
 
Category: Materials Chemistry
,
Working Paper
, Title:

Global analysis of crystal energy landscapes: applying the threshold algorithm to molecular crystal structures

, Authors: Shiyue Yang, Graeme Day
Version undefined posted 17 November 2021
Posted
Nov 17, 2021
10.26434/chemrxiv-2021-jh6cj
 
Category: Materials Science
,
Working Paper
, Title:

Unity of Opposite: Highly Emissive Luminogens in both Solution and Aggregate States toward Room Temperature Phosphorescence and Electroluminescence

, Authors: Pengbo Han, Chengwei Lin, Yejun Yao, Jia Wang, Yanping Qiu, Dongge Ma, Anjun Qin, Ben Zhong Tang
Version undefined posted 17 November 2021
Posted
Nov 17, 2021
10.26434/chemrxiv-2021-c5t48
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Pulsed Blue Laser Diode Thermal Desorption Microplasma Imaging Mass Spectrometry

, Authors: Alexander Knodel, Ulrich Marggraf, Edeltraut Hoffmann-Posorske, Sebastian Burhenn, Sebastian Brandt, Norman Ahlmann, Daniel Foest, Kristina Lorenz, Joachim Franzke
Version undefined posted 17 November 2021
Posted
Nov 17, 2021
10.26434/chemrxiv-2021-j5w6z-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Practical and Economical Route to (S)-Glycidyl Pivalate

, Authors: Jeffrey M. Noble, Le Chang, Dan Chen, Binglin Wang, Raymond N. Dominey, Daniel W. Cook, Justina M. Burns, Rodger W. Stringham, Flavio S. P. Cardoso, David R. Snead
Version undefined posted 17 November 2021
Posted
Nov 17, 2021
10.26434/chemrxiv-2021-rvrqv
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Eu- and Tb-adsorbed Si3N4 and Ge3N4: Tuning the colours with one luminescent host

, Authors: Cordula Braun, Liuda Mereacre, Zheng Chen, Adam Slabon, David Vincent, Xavier Rocquefelte, Jean-Francois Halet
Version undefined posted 18 November 2021
Posted
Nov 18, 2021
10.26434/chemrxiv-2021-cvfhh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Composition and electronic structure of Mn3O4 and Co3O4 cathodes in zinc/air batteries: a DFT study

, Authors: Fernanda Juarez, Hui Yin, Axel Gross
Version undefined posted 18 November 2021
Posted
Nov 18, 2021
10.26434/chemrxiv-2021-h2rrd
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Evaluating a dispersion of sodium in sodium chloride for the synthesis of low-valent nickel complexes

, Authors: Elliot Johnson Humphrey, Alan Kennedy, Stephen Sproules, David Nelson
Version undefined posted 18 November 2021
Posted
Nov 18, 2021
10.26434/chemrxiv-2021-mgmw0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Replacing Chemical Intuition by Machine Learning: a Mixed Design of Experiments - Reinforcement Learning Approach to the Construction of Training Sets for Model Hamiltonians

, Authors: Ruben Staub, Stephan Steinmann
Version undefined posted 18 November 2021
Posted
Nov 18, 2021
10.26434/chemrxiv-2021-6v4n0
 
Category: Materials Chemistry
,
Working Paper
, Title:

Multivariate Analysis of Disorder in Metal–Organic Frameworks

, Authors: Adam Sapnik, Irene Bechis, Alice Bumstead, Timothy Johnson, Philip Chater, David Keen, Kim Jelfs, Thomas Bennett
Version undefined posted 18 November 2021
Posted
Nov 18, 2021
10.26434/chemrxiv-2021-2zb8k
 
Category: Analytical Chemistry
,
Working Paper
, Title:

The magnetic stir bar as a source of impurities in laboratory blank solutions of the environmental samples subjected to microwave-assisted acid digestion

, Authors: Vasiliy Rosen, Yuliana Andrushchenko, Einat Zelinger, Orit Gal Garber
Version undefined posted 18 November 2021
Posted
Nov 18, 2021
10.26434/chemrxiv-2021-9wz57
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Disparities in Air Pollution Exposure in the United States by Race-Ethnicity and Income, 1990 – 2010

, Authors: Jiawen Liu, Lara P. Clark, Matthew Bechle, Anjum Hajat, Sun-Young Kim, Allen Robinson, Lianne Sheppard, Adam A. Szpiro, Julian D. Marshall
Version undefined posted 18 November 2021
Posted
Nov 18, 2021
10.26434/chemrxiv-2021-xdh0x-v4
 
Category: Catalysis
,
Working Paper
, Title:

Dual-functional cobalt catalyst enables electrocatalytic allylic C–H alkylation

, Authors: Ming Chen, Zheng-Jian Wu, Jinshuai Song, Hai-Chao Xu
Version undefined posted 18 November 2021
Posted
Nov 18, 2021
10.26434/chemrxiv-2021-tsk2m-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Heterogeneous Pair Approximation of Methanol Oxidation on TiO2 Reveals Two Reaction Pathways

, Authors: Changhae Andrew Kim, Troy Van Voorhis
Version undefined posted 18 November 2021
Posted
Nov 18, 2021
10.26434/chemrxiv-2021-8bl44
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Polymerase-mediated synthesis of artificial RNA-DNA metal base pairs

, Authors: Fabienne Levi-Acobas, Luke McKenzie, Marcel Hollenstein
Version undefined posted 18 November 2021
Posted
Nov 18, 2021
10.26434/chemrxiv-2021-2d0h6
 
Category: Materials Chemistry
,
Working Paper
, Title:

Explainable Graph Neural Networks for Organic Cages

, Authors: Qi Yuan, Filip Szczypiński, Kim Jelfs
Version undefined posted 18 November 2021
Posted
Nov 18, 2021
10.26434/chemrxiv-2021-zhcb1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Transformer Neural Network-Based Molecular Optimization Using General Transformations

, Authors: Jiazhen He, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Atanas Patronov, Esben Jannik Bjerrum, Ola Engkvist
Version undefined posted 18 November 2021
Posted
Nov 18, 2021
10.26434/chemrxiv-2021-z8rk6
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Amphotericin B Assembles into Seven-Molecule Ion Channels in Membrane Domain

, Authors: Yuichi Umegawa, Tomoya Yamamoto, Mayank Dixit, Kosuke Funahashi, Sangjae Seo, Yasuo Nakagawa, Taiga Suzuki, Shigeru Matsuoka, Hiroshi Tsuchikawa, Shinya Hanashima, Tohru Oishi, Nobuaki Matsumori, Wataru Shinoda, Michio Murata
Version undefined posted 19 November 2021
Posted
Nov 19, 2021
10.26434/chemrxiv-2021-46790-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Dynamic Molecular Switches Drive Negative Memristance Mimicking Synaptic Behavior

, Authors: christian nijhuis, Yulong Wang, Qian Zhang, Hippolyte Astier, Cameron Nickle, Ziyu Zhang, Andrea Leoncini, Dong-Cheng Qi, Yingmei Han, Enrique del Barco, Damien Thompson
Version undefined posted 19 November 2021
Posted
Nov 19, 2021
10.26434/chemrxiv-2021-mhgfz
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Effect of Exterior Home Renovation on Community Lead Hazards: A Pilot Study in South Bend, Indiana

, Authors: Kyle Moon, Meghanne Tighe, Joshua Brooks, J. Mike Coman, Heidi Beidinger-Burnett, Matthew Sisk, Marya Lieberman
Version undefined posted 19 November 2021
Posted
Nov 19, 2021
10.26434/chemrxiv-2021-sj4p5
 
Category: Materials Science
,
Working Paper
, Title:

Electrical conductivity of Self-assembling Peptide-semiconducting dye Conjugate nanofibre networks

, Authors: Zainab Makinde, Aakanksha Rani, Taniela Lolohea, Laura Domigan, Duncan McGillivray, Margaret Brimble, David Williams
Version undefined posted 19 November 2021
Posted
Nov 19, 2021
10.26434/chemrxiv-2021-z1b7f
 
Category: Catalysis
,
Working Paper
, Title:

Aerobic Oxidation Reactivity of Well-Defined CoII and CoIII Aminophenol Complexes

, Authors: Jiaqi Liu, Brian Dolinar, Jessica Hoover
Version undefined posted 19 November 2021
Posted
Nov 19, 2021
10.26434/chemrxiv-2021-0npvq
 
Category: Materials Science
,
Working Paper
, Title:

Triplet Dynamic Nuclear Polarization of Guest Molecules through Induced Fit in a Flexible Metal-Organic Framework

, Authors: Saiya Fujiwara, Naoto Matsumoto, Koki Nishimura, Nobuo Kimizuka, Kenichiro Tateishi, Tomohiro Uesaka, Nobuhiro Yanai
Version undefined posted 19 November 2021
Posted
Nov 19, 2021
10.26434/chemrxiv-2021-gsq3b
 
Category: Nanoscience
,
Working Paper
, Title:

Ion-mediated charge-charge interactions drive aggregation of surface-functionalized gold nanoparticles

, Authors: Emanuele Petretto, Quy K. Ong, Francesca Olgiati, Mao Ting, Pablo Campomanes, Francesco Stellacci, Stefano Vanni
Version undefined posted 22 November 2021
Posted
Nov 22, 2021
10.26434/chemrxiv-2021-kq8f0
 
Category: Polymer Science
,
Working Paper
, Title:

Forced unfolding of protein-inspired single-chain random heteropolymers

, Authors: Zexiang Han, Shayna Hilburg, Alfredo Alexander-Katz
Version undefined posted 22 November 2021
Posted
Nov 22, 2021
10.26434/chemrxiv-2021-zpz3b
 
Category: Catalysis
,
Working Paper
, Title:

Energetic basis of excited-state enzyme design and function

, Authors: Chi-Yun Lin, Matthew Romei, Irimpan Mathews, Steven Boxer
Version undefined posted 22 November 2021
Posted
Nov 22, 2021
10.26434/chemrxiv-2021-9l2vn-v2
 
Category: Catalysis
,
Working Paper
, Title:

Dynamic Catalysis Fundamentals: I. Fast calculation of limit cycles in dynamic catalysis

, Authors: Brandon Foley, Neil Razdan
Version undefined posted 22 November 2021
Posted
Nov 22, 2021
10.26434/chemrxiv-2021-10hk4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Medium-Length Lipids Facilitate Cell-Permeability and Bioactivity

, Authors: Johannes Morstein, Alice Capecchi, Konstantin Hinnah, Jerome Petit-Jacques, Jean-Louis Reymond, Dirk Trauner
Version undefined posted 22 November 2021
Posted
Nov 22, 2021
10.26434/chemrxiv-2021-4r4fc
 
Category: Organic Chemistry
,
Working Paper
, Title:

Activation Mechanism of Nickel(0) N-Heterocyclic Carbene Catalysts Stabilized by Fumarate Ligands

, Authors: Michael Robo, Amie Frank, Ellen Butler, Alex Nett, Santiago Canellas, John Montgomery, Paul Zimmerman
Version undefined posted 22 November 2021
Posted
Nov 22, 2021
10.26434/chemrxiv-2021-3dgnf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quasi-Relativistic Calculation of EPR g-Tensors with Derivatives of the Decoupling Transformation, Gauge-Including Atomic Orbitals, and Magnetic Balance

, Authors: Yannick J. Franzke, Jason M. Yu
Version undefined posted 22 November 2021
Posted
Nov 22, 2021
10.26434/chemrxiv-2021-32gxb
 
Category: Physical Chemistry
,
Working Paper
, Title:

Structure of an ultrathin oxide film solved by machine learning enhanced global optimization

, Authors: Lindsay Richard Merte, Malthe Kjær Bisbo, Igor Sokolović, Martin Setvín, Benjamin Hagman, Mikhail Shipilin, Michael Schmid, Ulrike Diebold, Edvin Lundgren, Bjørk Hammer
Version undefined posted 22 November 2021
Posted
Nov 22, 2021
10.26434/chemrxiv-2021-mtbq2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Aldehyde-Catalyzed Carboxylate Exchange in a-Amino Acids with Isotopically Labeled CO2

, Authors: Odey Bsharat, Michael Doyle, Maxime Munch, Braeden Mair, Christopher Cooze, Volker Derdau, Armin Bauer, Duanyang Kong, Benjamin Rotstein, Rylan Lundgren
Version undefined posted 22 November 2021
Posted
Nov 22, 2021
10.26434/chemrxiv-2021-j4prf
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Elucidating the Mechanism of Excited State Bond Homolysis in Nickel–Bipyridine Photoredox Catalysts

, Authors: David Cagan, Daniel Bím, Breno Silva, Nathanael Kazmierczak, Brendon McNicholas, Ryan Hadt
Version undefined posted 22 November 2021
Posted
Nov 22, 2021
10.26434/chemrxiv-2021-g0dc2
 
Category: Polymer Science
,
Working Paper
, Title:

Metal-Free Polymerizations of Microencapsulated Activated Alkynes for Autonomous Damage Visualization of Polymers

, Authors: Ting Han, Shusheng Chen, Xinnan Wang, Xinyao Fu, Haifei Wen, Zaiyu Wang, Dong Wang, Anjun Qin, Jinglei Yang, Ben Zhong Tang
Version undefined posted 22 November 2021
Posted
Nov 22, 2021
10.26434/chemrxiv-2021-r5gb6
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Biosynthesis-Guided Discovery of Enteropeptins, Unusual Sactipeptides Containing an N-Methylornithine

, Authors: Kenzie A. Clark, Brett C. Covington, Mohammad R. Seyedsayamdost
Version undefined posted 22 November 2021
Posted
Nov 22, 2021
10.26434/chemrxiv-2021-jnv18
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Comparison of coarse-grained and all-atom representations by explicit energy landscape explorations

, Authors: Yuxin Ma, Antoine Monsavior, Samuela Pasquali, Konstantin Roeder
Version undefined posted 22 November 2021
Posted
Nov 22, 2021
10.26434/chemrxiv-2021-blvfj
 
Category: Catalysis
,
Working Paper
, Title:

On the electro-oxidation of small organic molecules: towards a fuel cell catalyst testing platform

, Authors: Damin Zhang, Jia Du, Jonathan Quinson, Matthias Arenz
Version undefined posted 22 November 2021
Posted
Nov 22, 2021
10.26434/chemrxiv-2021-j5vb5-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states

, Authors: Emily Eikey, Alex Maldonado, Charles Griego, Guido Falk von Rudorff, John Keith
Version undefined posted 23 November 2021
Posted
Nov 23, 2021
10.26434/chemrxiv-2021-3l4zh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantum alchemy beyond singlets: Bonding in diatomic molecules with hydrogen

, Authors: Emily Eikey, Alex Maldonado, Charles Griego, Guido Falk von Rudorff, John Keith
Version undefined posted 23 November 2021
Posted
Nov 23, 2021
10.26434/chemrxiv-2021-pt5gd
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Design and synthesis of novel orexin 2 receptor agonists based on naphthalene skeleton

, Authors: Tsubasa Hino, Tsuyoshi Saitoh, Yasuyuki Nagumo, Naoshi Yamamoto, Noriki Kutsumura, Yoko Irukayama-Tomobe, Yukiko Ishikawa, Ryuji Tanimura, Masashi Yanagisawa, Hiroshi Nagase
Version undefined posted 23 November 2021
Posted
Nov 23, 2021
10.26434/chemrxiv-2021-850lc
 
Category: Catalysis
,
Working Paper
, Title:

Hydrogenation of CO/CO2 mixtures under unsteady-state conditions: Effect of the carbon oxides on the dynamic methanation process

, Authors: Dominik Meyer, Jens Friedland, Jannik Schumacher, Max Gäßler, Robert Güttel
Version undefined posted 23 November 2021
Posted
Nov 23, 2021
10.26434/chemrxiv-2021-pzfrv
 
Category: Organic Chemistry
,
Working Paper
, Title:

Pseudo High-Throughput Development and Optimization of the Electrochemical Oxidation of Sensitive Propargylic Benzylic Alco-hols

, Authors: Chad Hatch, Maxwell Martin, Danielle Beam, Glenn Yap, Matthew Von Bargen, Joel Rosenthal, William Chain
Version undefined posted 23 November 2021
Posted
Nov 23, 2021
10.26434/chemrxiv-2021-z6xb5
 
Category: Materials Chemistry
,
Working Paper
, Title:

Stable dinitrile end-capped closed-shell non-quinodimethane as donor, acceptor and additive of organic solar cells

, Authors: Liang weixuan, Liu Peng, Zhang Yiheng, Zhu weiya, Tao Xinyang, He Zhicai, Li Yuan
Version undefined posted 23 November 2021
Posted
Nov 23, 2021
10.26434/chemrxiv-2021-plssb-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Amantadine Variant - Aryl Conjugates that Inhibit Multiple Amantadine Resistant M2 Mutant Influenza A Viruses

, Authors: Christina Tzitzoglaki, Anja Hoffmann, Andreea Turcu, Christos Liolios, Patrick Schmerer, Chunlong Ma, Jun Wang, Santiago Vázquez, Michaela Schmidtke, Antonios Kolocouris
Version undefined posted 23 November 2021
Posted
Nov 23, 2021
10.26434/chemrxiv-2021-42fvb
 
Category: Materials Chemistry
,
Working Paper
, Title:

Mixed valence Sn doped (CH3NH3)3Bi2Br9 produced by mechanochemical synthesis

, Authors: Xiaohan Jia, Yuhan Liu, Robin Perry, Ivan Parkin, Robert Palgrave
Version undefined posted 23 November 2021
Posted
Nov 23, 2021
10.26434/chemrxiv-2021-mr4lb
 
Category: Catalysis
,
Working Paper
, Title:

Which bridge to cross, which mountain to climb – Supramolecular Photocatalysis Outpacing Conventional Catalysis

, Authors: Linda Zedler, Pascal Wintergerst, Alexander Mengele, Carolin Müller, Chunyu Li, Benjamin Dietzek-Ivanšić, Sven Rau
Version undefined posted 23 November 2021
Posted
Nov 23, 2021
10.26434/chemrxiv-2021-q1f7k
 
Category: Catalysis
,
Working Paper
, Title:

Anion-π Catalysis Enabled by the Mechanical Bond

, Authors: John Maynard, Bartomeu Galmés, Athanasios Stergiou, Mark Symes, Antonio Frontera, Steve Goldup
Version undefined posted 23 November 2021
Posted
Nov 23, 2021
10.26434/chemrxiv-2021-r591n
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Elucidating morphological effects in membrane mineral fouling using real-time particle imaging and impedance spectroscopy

, Authors: Chidiebere S. Nnebuo, Denise Hambsch, Oded Nir
Version undefined posted 23 November 2021
Posted
Nov 23, 2021
10.26434/chemrxiv-2021-6v8f0
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Chirality and accurate structure models by exploiting dynamical effects in continuous-rotation 3D ED data

, Authors: Paul Klar, Yasar Krysiak, Hongyi Xu, Gwladys Steciuk, Jung Cho, Xiaodong Zou, Lukas Palatinus
Version undefined posted 23 November 2021
Posted
Nov 23, 2021
10.26434/chemrxiv-2021-4jh14
 
Category: Organic Chemistry
,
Working Paper
, Title:

Incommensurate phase in Λ-cobalt (III) sepulchrate trinitrate governed by highly competitive N–H···O and C–H···O hydrogen bond networks

, Authors: Somnath Dey, Andreas Schönleber, Sander van Smaalen, Wolfgang Morgenroth, Finn Krebs Larsen
Version undefined posted 23 November 2021
Posted
Nov 23, 2021
10.26434/chemrxiv-2021-jcw85
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Selective extraction of biomolecules using a bidirectional flow filter

, Authors: Vesna Bacheva, Federico Paratore, Maya Dolev, Baruch Rofman, Govind Kaigala, Moran Bercovici
Version undefined posted 23 November 2021
Posted
Nov 23, 2021
10.26434/chemrxiv-2021-gjt11
 
Category: Energy
,
Working Paper
, Title:

Impedance-based forecasting of battery performance amid uneven usage

, Authors: Penelope Jones, Ulrich Stimming, Alpha Lee
Version undefined posted 23 November 2021
Posted
Nov 23, 2021
10.26434/chemrxiv-2021-2kxxt
 
Category: Energy
,
Working Paper
, Title:

Low-Voltage Hydrogen Peroxide Electrolyzer for Highly Efficient Power-to-Hydrogen Conversion

, Authors: Ruimin Ding, Chang Liu, Jie Yang, Shanshan Liu, Qinchao Xu, Junfen Li, Xi Yin
Version undefined posted 24 November 2021
Posted
Nov 24, 2021
10.26434/chemrxiv-2021-9dmp4
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Electrochemical Studies of Chlorine Containing Silanes

, Authors: Mark Hoddenbagh, Daniel Foucher, Dennis Worsfold
Version undefined posted 24 November 2021
Posted
Nov 24, 2021
10.26434/chemrxiv-2021-0hjxl
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Stereochemical engineering of a peptide macrocycle allosteric inhibitor of phospho-Akt2 controls cell penetration by fine-tuning macrocycle-cell membrane interactions

, Authors: Arundhati Nag, Amirhossein Mafi, Samir Das, Mary Beth Yu, Belen Alvarez-Villalonga, William Goddard, James Heath
Version undefined posted 24 November 2021
Posted
Nov 24, 2021
10.26434/chemrxiv-2021-kldh7
 
Category: Polymer Science
,
Working Paper
, Title:

Fabrication and Nanoscale Properties of PEDOT:PSS Conducting Polymer Nanospheres

, Authors: Matteo Sanviti, Angel Alegria, Daniel E Martínez-Tong
Version undefined posted 24 November 2021
Posted
Nov 24, 2021
10.26434/chemrxiv-2021-1c94g-v2
 
Category: Catalysis
,
Working Paper
, Title:

Tropane and Related Alkaloid Skeletons via a Radical [3+3]-Annulation Process

, Authors: Eloïse Colson, Julie Andrez, Ali Dabbous, Frabrice Dénès, Vincent Maurel, Jean-Marie Mouesca, Philippe Renaud
Version undefined posted 24 November 2021
Posted
Nov 24, 2021
10.26434/chemrxiv-2021-gq1jb-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Surface Stability and Morphology of Calcium Phosphate Tuned by pH Values and Lactic Acid Additives: Theoretical and Experimental Study

, Authors: Hongwei Chen, Changchang Lv, Lin Guo, Ming Ma, Xiangfeng Li, Zhengyi Lan, Jun Huo, Hao Dong, Xiangdong Zhu, Qiang Zhu, Yuming Gu, Ziteng Liu, Jianjun Liu, Hangrong Chen, Xuefeng Guo, Jing Ma
Version undefined posted 24 November 2021
Posted
Nov 24, 2021
10.26434/chemrxiv-2021-r69b0-v2
 
Category: Catalysis
,
Working Paper
, Title:

A Chemo- and Regioselective Tandem [3+2]Heteroannulation Strategy for Carbazole Synthesis: Synergizing Two Mechanistically Distinct Bond-Forming Processes

, Authors: Glenn Burley, Emma Campbell, Andrea Taladriz-Sender, Olivia Paisley, Alan Kennedy, Jacob Bush
Version undefined posted 24 November 2021
Posted
Nov 24, 2021
10.26434/chemrxiv-2021-ddz6x
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enhanced N-directed Electrophilic C-H Borylation Generates BN-[5]- and [6]-helicenes with Improved Photophysical Properties

, Authors: Kang Yuan, Daniel Volland, Sven Kirschner, Marina Uzelac, Gary Nichol, Agnieszka Nowak-Krol, Michael Ingleson
Version undefined posted 24 November 2021
Posted
Nov 24, 2021
10.26434/chemrxiv-2021-xnr5j
 
Category: Materials Chemistry
,
Working Paper
, Title:

Size-Dependent Properties of Solution-Processable Conductive MOF Nanocrystals

, Authors: Checkers Marshall, Liam Twight, Josh Dvorak, Alexandra Overland, Carl Brozek
Version undefined posted 24 November 2021
Posted
Nov 24, 2021
10.26434/chemrxiv-2021-cxxlq
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Conversion of Electrochemically Deposited Aragonite Crystallites to Perovskite through In Situ Ion Exchange

, Authors: William Leal, Caroline Bergeron, Tyler Rutherford, Marek Majewski
Version undefined posted 24 November 2021
Posted
Nov 24, 2021
10.26434/chemrxiv-2021-0l1jl
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Investigation of Carboxylic Acid Isosteres for Inhibition of the Human SIRT5 Lysine Deacylase Enzyme

, Authors: Nima Rajabi, Alexander L. Nielsen, Tobias N. Hansen, Huy T. Nguyen, Michael Bæk, Julie E. Bolding, Oskar Ø. Bahlke, Sylvester E. G. Petersen, Christian R. O. Bartling, Kristian Strømgaard, Christian Adam Olsen
Version undefined posted 24 November 2021
Posted
Nov 24, 2021
10.26434/chemrxiv-2021-29rtf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

EnzyHTP: A High-Throughput Computational Platform for Enzyme Modeling

, Authors: Qianzhen Shao, Yaoyukun Jiang, Zhongyue Yang
Version undefined posted 24 November 2021
Posted
Nov 24, 2021
10.26434/chemrxiv-2021-f9sf1
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic CO2/CO Reduction: Gas, Aqueous and Aprotic phase

, Authors: Alexander Bagger, Oliver Christensen, Vladislav Ivanistsev, Jan Rossmeisl
Version undefined posted 24 November 2021
Posted
Nov 24, 2021
10.26434/chemrxiv-2021-rrrlh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Regularized Second-Order Correlation Methods for Extended Systems

, Authors: Elisabeth Keller, Theodoros Tsatsoulis, Karsten Reuter, Johannes T. Margraf
Version undefined posted 24 November 2021
Posted
Nov 24, 2021
10.26434/chemrxiv-2021-pngcz
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Novel Pyrazolo[3,4-c]pyridine Antagonists with Nanomolar affinity for A1 / A3 Adenosine Receptors: Binding Kinetics and Exploration of their Binding Profile Using Mutagenesis Experiments, MD simulations and TI/MD calculations

, Authors: Margarita Stampelou, Anna Suchankova, Efpraxia Tzortzini, Lakshiv Dhingra, Kerry Barkan, Nikolaos Lougiakis, Panagiotis Marakos, Nikole Pouli, Graham Ladds, Antonios Kolocouris
Version undefined posted 24 November 2021
Posted
Nov 24, 2021
10.26434/chemrxiv-2021-j18mg-v4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening

, Authors: Ke Chen, Christian Kunkel, Karsten Reuter, Johannes T. Margraf
Version undefined posted 24 November 2021
Posted
Nov 24, 2021
10.26434/chemrxiv-2021-qn823
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Kernel Charge Equilibration: Efficient and Accurate Prediction of Molecular Dipole Moments with a Machine-Learning Enhanced Electron Density Model

, Authors: Carsten Staacke, Simon Wengert, Christian Kunkel, Gábor Csányi, Karsten Reuter, Johannes T. Margraf
Version undefined posted 25 November 2021
Posted
Nov 25, 2021
10.26434/chemrxiv-2021-73w0p
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Updated Prediction of Aggregators and Assay Interfering Substructures in Food Compounds

, Authors: Andres Sanchez-Ruiz, Gonzalo Colmenarejo
Version undefined posted 25 November 2021
Posted
Nov 25, 2021
10.26434/chemrxiv-2021-hdx4p
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

How much entropy is contained in NMR relaxation parameters?

, Authors: Falk Hoffmann, Frans A. A. Mulder, Lars V. Schäfer
Version undefined posted 25 November 2021
Posted
Nov 25, 2021
10.26434/chemrxiv-2021-l686w-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Single Level Tunneling Model for Molecular Junctions: Evaluating the Simulation Methods

, Authors: Esther Martine, Xianneng Song, Xi Yu, Wenping Hu
Version undefined posted 25 November 2021
Posted
Nov 25, 2021
10.26434/chemrxiv-2021-m02zw-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Construction of Stable Metal-Organic Framework Platforms Embedding N-Heterocyclic Carbene Metal Complexes for Selective Catalysis

, Authors: Hyunyong Kim, Hyunseok Kim, Kimoon Kim, Eunsung Lee
Version undefined posted 25 November 2021
Posted
Nov 25, 2021
10.26434/chemrxiv-2021-t6lcq-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Should India move towards vehicle electrification? Assessing life-cycle greenhouse gas and criteria air pollutant emissions of alternative and conventional fuel vehicles in India.

, Authors: Tapas Peshin, Shayak Sengupta, Inês Azevedo
Version undefined posted 25 November 2021
Posted
Nov 25, 2021
10.26434/chemrxiv-2021-l0lrr
 
Category: Energy
,
Working Paper
, Title:

Highly Stable Low Redox Potential Quinone for Aqueous Flow Batteries

, Authors: Min Wu, Meisam Bahari, Yan Jing, Kiana Amini, Eric Fell, Thomas George, Roy Gordon, Michael Aziz
Version undefined posted 25 November 2021
Posted
Nov 25, 2021
10.26434/chemrxiv-2021-rjzdn
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Expanding the scope of prenylated 1,2,3-triazoles as new antiparasitic drug candidates

, Authors: Renzo Carlucci, Gabriel Di Gresia, Babu Tekwani, Shabana Khan, Guillermo Labadie
Version undefined posted 25 November 2021
Posted
Nov 25, 2021
10.26434/chemrxiv-2021-vkqw0
 
Category: Polymer Science
,
Working Paper
, Title:

Synthesis and Evaluation of a Library of Alternating Amphipathic Copolymers to Solubilize and Study Membrane Proteins

, Authors: Adrian H. Kopf, Odette Lijding, Barend O. W. Elenbaas, Martijn C. Koorengevel, Justyna M. Dobruchowska, Cornelis A. van Walree, J. Antoinette Killian
Version undefined posted 25 November 2021
Posted
Nov 25, 2021
10.26434/chemrxiv-2021-c0clr-v2
 
Category: Energy
,
Working Paper
, Title:

Environmentally friendly and roll-processed flexible organic solar cells based on PM6:Y6.

, Authors: Marcial Fernández Castro, Jean Truer, Moises Espindola-Rodriguez, Jens Wenzel Andreasen
Version undefined posted 25 November 2021
Posted
Nov 25, 2021
10.26434/chemrxiv-2021-1j0cd-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Understanding the Conformational Preference of Propeller-shaped Polycyclic Aromatic Hydrocarbons

, Authors: Alex van der Ham, Thomas Hansen, Hermen S. Overkleeft, Dmitri V. Filippov, Grégory F. Schneider, Trevor A. Hamlin
Version undefined posted 25 November 2021
Posted
Nov 25, 2021
10.26434/chemrxiv-2021-gfd9q
 
Category: Organic Chemistry
,
Working Paper
, Title:

Development of a Practical Synthesis of the 8-FDC Fragment of OPC-167832

, Authors: Vijayagopal Gopalsamuthiram, Dang Ho, Cheryl Peck, Vasudevan Natarajan, Toolika Agrawal, Justina Burns, John Blachert, Daniel Cook, Rodger Stringham, Ryan Nelson, Saeed Ahmad, Frank Gupton, David Snead, Tyler McQuade, Rajappa Vaidyanathan, Kai Donsbach, Joshua Sieber
Version undefined posted 26 November 2021
Posted
Nov 26, 2021
10.26434/chemrxiv-2021-37mqc
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Intelligent Molecular Identification for High Performance Organosulfide Capture Using Active Machine Learning Algorithm

, Authors: Yuxiang Chen, Chuanlei Liu, Yang An, Yue Lou, Yang Zhao, Cheng Qian, Hao Jiang, Kongguo Wu, Xianghui Zhang, Hui Sun, Di Wu, Benxian Shen, Fahai Cao
Version undefined posted 26 November 2021
Posted
Nov 26, 2021
10.26434/chemrxiv-2021-hczsl
 
Category: Catalysis
,
Working Paper
, Title:

Enantioselective Au(I)-Catalyzed Multicomponent Annulation via Tethered Counterion-Directed Catalysis

, Authors: Zhenhao Zhang, Nazarii Sabat, Gilles Frison, Angela Marinetti, Xavier GUINCHARD
Version undefined posted 26 November 2021
Posted
Nov 26, 2021
10.26434/chemrxiv-2021-4r63w
 
Category: Nanoscience
,
Working Paper
, Title:

Active mechanical threading by a molecular motor

, Authors: Nicolai N. Bach, Verena Josef, Harald Maid, Henry Dube
Version undefined posted 26 November 2021
Posted
Nov 26, 2021
10.26434/chemrxiv-2021-sl573
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular Communications in Complex Systems of Dynamic Supramolecular Polymers

, Authors: Martina Crippa, Claudio Perego, Anna de Marco, Giovanni M. Pavan
Version undefined posted 26 November 2021
Posted
Nov 26, 2021
10.26434/chemrxiv-2021-vm2hs
 
Category: Energy
,
Working Paper
, Title:

Spontaneous Hydrogen Production using Gadolinium Telluride

, Authors: Chandra Sekhar Tiwary, Partha Kumbhakar, Arko Parui, Shikha Dhakar, Manas Paliwal, Rakesh Behera, Abhay Raj Singh Gautam, Soumyabrata Roy, P. M. Ajayan, Sudhanshu Sharma, Abhishek K. Singh
Version undefined posted 26 November 2021
Posted
Nov 26, 2021
10.26434/chemrxiv-2021-zrfhb
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Versatile Post-functionalisation Strategy for the Formation of Modular Organic-Inorganic Polyoxometalate Hybrids

, Authors: David E. Salazar Marcano, Mhamad Aly Moussawi, Alexander V. Anyushin, Sarah Lentink, Luc Van Meervelt, Ivana Ivanović-Burmazović, Tatjana N. Parac-Vogt
Version undefined posted 26 November 2021
Posted
Nov 26, 2021
10.26434/chemrxiv-2021-lf03g
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Simultaneous Infrared Spectroscopy, Raman Spectroscopy and Luminescence Sensing: A Multi-Spectroscopic Analyti-cal Platform

, Authors: Sarah Klingler, Julian Hniopek, Robert Stach, Michael Schmitt, Jürgen Popp, Boris Mizaikoff
Version undefined posted 26 November 2021
Posted
Nov 26, 2021
10.26434/chemrxiv-2021-5l1bk
 
Category: Catalysis
,
Working Paper
, Title:

Tunable aziridinium ylide reactivity: non-covalent interactions enable divergent product outcomes

, Authors: Kate Nicastri, Soren Zappia, Jared Pratt, Julia Duncan, Ilia Guzei, Isra Fernandez, Jennifer Schomaker
Version undefined posted 26 November 2021
Posted
Nov 26, 2021
10.26434/chemrxiv-2021-0g6f0
 
Category: Energy
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Working Paper
, Title:

Liquid amine–solid carbamic acid phase-separation system for direct capture of CO2 from air

, Authors: Soichi Kikkawa, Kazushi Amamoto, Yu Fujiki, Jun Hirayama, Gen Kato, Hiroki Miura, Tetsuya Shishido, Seiji Yamazoe
Version undefined posted 26 November 2021
Posted
Nov 26, 2021
10.26434/chemrxiv-2021-lfn0b
 
Category: Catalysis
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Working Paper
, Title:

Electrochemically Driven C-N Bond Formation from CO2 and Ammonia at the Triple-Phase Boundary

, Authors: Junnan Li, Nikolay Kornienko
Version undefined posted 26 November 2021
Posted
Nov 26, 2021
10.26434/chemrxiv-2021-7ls7s-v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

A Mathematical Model for Covalent Proteolysis Targeting Chimeras: Thermodynamics and Kinetics underlying Catalytic Efficiency

, Authors: Charu Chaudhry
Version undefined posted 26 November 2021
Posted
Nov 26, 2021
10.26434/chemrxiv-2021-vw4qb
 
Category: Catalysis
,
Working Paper
, Title:

Expanding the Scope of Polyoxometalates as Artificial Proteases towards Hydrolysis of Insoluble Proteins

, Authors: Nada D. Savić, David E. Salazar Marcano, Tatjana N. Parac-Vogt
Version undefined posted 26 November 2021
Posted
Nov 26, 2021
10.26434/chemrxiv-2021-rxcxp
 
Category: Catalysis
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Working Paper
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Au(I) Catalyzed HF Transfer: Tandem Alkyne Hydrofluorination and Perfluoroarene Functionalisation

, Authors: Daniel Mulryan, Jack Rodwell, Nicholas Phillips, Mark Crimmin
Version undefined posted 26 November 2021
Posted
Nov 26, 2021
10.26434/chemrxiv-2021-72q5b
 
Category: Nanoscience
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Working Paper
, Title:

Synthesis and nanoscale characterization of hierarchically assembled molecular nanosheets

, Authors: Marie Richard-Lacroix, Maria Küllmer, Anna Laurine Gaus, Christof Neumann, Christian Tontsch, Max von Delius, Volker Deckert, Andrey Turchanin
Version undefined posted 26 November 2021
Posted
Nov 26, 2021
10.26434/chemrxiv-2021-zc9lf
 
Category: Physical Chemistry
,
Working Paper
, Title:

Exceptional electrostatic phenomenon in ultrathin nanorods: the terminal σ‑hole

, Authors: Hengyue Xu, Daqin Guan
Version undefined posted 26 November 2021
Posted
Nov 26, 2021
10.26434/chemrxiv-2021-09486
 
Category: Earth, Space, and Environmental Chemistry
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Working Paper
, Title:

Plastic Microbead Accumulation in our Freshwaters: North American Great Lakes Assessments and Perspective

, Authors: Mary Torrance, Emma Gillies, Tristan Borchers, Avery Shoemaker, Christopher Barrett
Version undefined posted 26 November 2021
Posted
Nov 26, 2021
10.26434/chemrxiv-2021-pvvfq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

High harmonic spectra computed using time-dependent Kohn-Sham theory with Gaussian orbitals and a complex absorbing potential

, Authors: Ying Zhu, John Herbert
Version undefined posted 26 November 2021
Posted
Nov 26, 2021
10.26434/chemrxiv-2021-nwd05
 
Category: Organic Chemistry
,
Working Paper
, Title:

Zinc-Mediated Hydroxyallylation of Aldehydes with Cyclopropanols: Direct Access to Vicinal anti-sec,tert-Diols via Enolized Homoenolate

, Authors: Naohiko Yoshikai, Yoshiya Sekiguchi
Version undefined posted 26 November 2021
Posted
Nov 26, 2021
10.26434/chemrxiv-2021-swc95
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Orthogonal activation of metabotropic glutamate receptor using coordination chemogenetics

, Authors: Akinobu Senoo, Yutaro Yamada, Kento Ojima, Tomohiro Doura, Itaru Hamachi, Shigeki Kiyonaka
Version undefined posted 26 November 2021
Posted
Nov 26, 2021
10.26434/chemrxiv-2021-nxbn4
 
Category: Catalysis
,
Working Paper
, Title:

A Triad Photoanode for Visible Light-Driven Water Oxidation via Immobilization of Molecular Polyoxometalate on Polymeric Carbon Nitride

, Authors: Ruihao Gong, Dariusz Mitoraj, Dandan Gao, Manuel Mundszinger, Dieter Sorsche, Ute Kaiser, Carsten Streb, Radim Beranek, Sven Rau
Version undefined posted 26 November 2021
Posted
Nov 26, 2021
10.26434/chemrxiv-2021-2hm77
 
Category: Catalysis
,
Working Paper
, Title:

Boosting efficiency in light-driven water splitting by dynamic irradiation through synchronizing reaction and transport processes

, Authors: Maximilian Sender, Fabian Huber, Maximilian Moersch, Daniel Kowalczyk, Julian Hniopek, Sarah Klingler, Michael Schmitt, Simon Kaufhold, Kevin Siewerth, Jürgen Popp, Boris Mizaikoff, Dirk Ziegenbalg, Sven Rau
Version undefined posted 26 November 2021
Posted
Nov 26, 2021
10.26434/chemrxiv-2021-wnqd3-v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Highly Fluorescent Dinuclear Aluminium Complex with Near-Unity Quantum Yield

, Authors: Flavio Luis Portwich, Yves Carstensen, Anindita Dasgupta, Stephan Kupfer, Ralf Wyrwa, Helmar Görls, Christian Eggeling, Benjamin Dietzek, Stephanie Gräfe, Maria Wächtler, Robert Kretschmer
Version undefined posted 26 November 2021
Posted
Nov 26, 2021
10.26434/chemrxiv-2021-hd1ck
 
Category: Materials Chemistry
,
Working Paper
, Title:

Atomic-Scale Investigation of the Reversible alpha to omega-Phase Lithium Ion Charge – Discharge Characteristics of Electrodeposited Vanadium Pentoxide Nanobelts

, Authors: Haytham Hussein, Richard Beanland, Ana Sanchez, David Walker, Marc Walker, Yisong Han, Julie Macpherson
Version undefined posted 29 November 2021
Posted
Nov 29, 2021
10.26434/chemrxiv-2021-xl8l1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

LimF is a versatile prenyltransferase catalyzing histidine-C-geranylation on diverse nonnatural substrates

, Authors: Yuchen Zhang, Keisuke Hamada, Dinh Thanh Nguyen, Sumika Inoue, Masayuki Satake, Shunsuke Kobayashi, Chikako Okada, Kazuhiro Ogata, Masahiro Okada, Toru Sengoku, Yuki Goto, Hiroaki Suga
Version undefined posted 29 November 2021
Posted
Nov 29, 2021
10.26434/chemrxiv-2021-v70zf
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Tuning the switching pressure in square lattice coordination networks by metal cation substitution

, Authors: Shi-Qiang Wang, Shaza Darwish, Debobroto Sensharma, Michael J. Zaworotko
Version undefined posted 29 November 2021
Posted
Nov 29, 2021
10.26434/chemrxiv-2021-lhnz8
 
Category: Materials Chemistry
,
Working Paper
, Title:

Synthesis of hybrid polyphenol/hydroxyapatite nanomaterials: adsorption vs. in situ incorporation

, Authors: Estelle Palierse, Sylvie Masse, Guillaume Laurent, Patrick Le Griel, Gervaise Mosser, Thibaud Coradin, Claude Jolivalt
Version undefined posted 29 November 2021
Posted
Nov 29, 2021
10.26434/chemrxiv-2021-39frr
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photochemical [2+1]-Cycloadditions of Nucleophilic Carbenes

, Authors: Amanda Bunyamin, Anastasios Polyzos, Daniel Priebbenow
Version undefined posted 29 November 2021
Posted
Nov 29, 2021
10.26434/chemrxiv-2021-0rfst
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Cation Hydration Energy and Surface Hydration Have Crucial Role On Thermodynamics of Clay Swelling

, Authors: Sai Adapa, Ateeque Malani
Version undefined posted 29 November 2021
Posted
Nov 29, 2021
10.26434/chemrxiv-2021-wrjqk
 
Category: Catalysis
,
Working Paper
, Title:

Electrocatalytic Oxidative Hydrofunctionalization Reactions of Alkenes via Co(II/III/IV) Cycle

, Authors: Fan Yang, Yi-Chen Nie, Han-Yuan Liu, Lei Zhang, Fanyang Mo, Rong Zhu
Version undefined posted 29 November 2021
Posted
Nov 29, 2021
10.26434/chemrxiv-2021-1j3tf
 
Category: Organic Chemistry
,
Working Paper
, Title:

Giving preparative thin layer chromatography some tender loving care

, Authors: John Hayward, Lavleen Mader, John Trant
Version undefined posted 29 November 2021
Posted
Nov 29, 2021
10.26434/chemrxiv-2021-6ddp9
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Remote Oxidative Activation of a [Cp*Rh] Monohydride

, Authors: Emily Boyd, Julie Hopkins Leseberg, Emma Cosner, Davide Lionetti, Wade Henke, Victor Day, James Blakemore
Version undefined posted 29 November 2021
Posted
Nov 29, 2021
10.26434/chemrxiv-2021-jv2cc
 
Category: Materials Chemistry
,
Working Paper
, Title:

Regioisomeric Effect on the Excited-State Fate Leading to Room-Temperature Phosphorescence or Thermally Activated Delayed Fluorescence in a Dibenzophenazine-Cored Donor–Acceptor–Donor System

, Authors: Takumi Hosono, Nicolas Oliveira Decarli, Paola Zimmermann Crocomo, Tsuyoshi Goya, Leonardo Evaristo de Sousa, Norimitsu Tohnai, Satoshi Minakata, Piotr de Silva, Przemyslaw Data, Youhei Takeda
Version undefined posted 29 November 2021
Posted
Nov 29, 2021
10.26434/chemrxiv-2021-6672t
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Modulating Photo- and Radioluminescence in Tb(III) Cluster-Based Metal–Organic Frameworks

, Authors: Zvart Ajoyan, Gabrielle A. Mandl, P. Rafael Donnarumma, Victor Quezada-Novoa, Hudson A. Bicalho, Hatem M. Titi, John A. Capobianco, Ashlee J. Howarth
Version undefined posted 29 November 2021
Posted
Nov 29, 2021
10.26434/chemrxiv-2021-72ghc
 
Category: Organic Chemistry
,
Working Paper
, Title:

Direct C-H:C-H Arylation Polymerization of 3,4-Propylenedioxythiophene Derivatives

, Authors: Nagaraj Nayak, Shruti Shirke, Snehal Shriwardhankar, Anil Kumar
Version undefined posted 29 November 2021
Posted
Nov 29, 2021
10.26434/chemrxiv-2021-7lsjw
 
Category: Materials Chemistry
,
Working Paper
, Title:

Chemically Fueled Self-sorted Hydrogels

, Authors: Nishant Singh, Álvaro Lopéz-Acosta, Georges Formon, Thomas Hermans
Version undefined posted 29 November 2021
Posted
Nov 29, 2021
10.26434/chemrxiv-2021-n8lt5-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Conversion of carboxylic acids to amides under the action of tantalum(V) chloride

, Authors: Azat Gabdullin, Oleg Mozgovoj, Rita Kadikova, Ilfir Ramazanov, Aliya Amirova, Usein Dzhemilev
Version undefined posted 29 November 2021
Posted
Nov 29, 2021
10.26434/chemrxiv-2021-kq32x
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Organoarsenic probes to study proteins by NMR spectroscopy

, Authors: Mithun Mahawaththa, Henry Orton, Ibidolapo Adekoya, Thomas Huber, Gottfried Otting, Christoph Nitsche
Version undefined posted 29 November 2021
Posted
Nov 29, 2021
10.26434/chemrxiv-2021-48dn4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Dynamical Component Exchange in a Model Phase Separating System: an NMR-based Approach

, Authors: Christian F. Pantoja, Markus Zweckstetter, Nasrollah Rezaei-Ghaleh
Version undefined posted 29 November 2021
Posted
Nov 29, 2021
10.26434/chemrxiv-2021-7wchd
 
Category: Catalysis
,
Working Paper
, Title:

Acceleration of alkyne metathesis in multicomponent catalytic systems by use of alternative Mo(0) sources under optimised conditions

, Authors: Maciej Zaranek, Jakub Robaszkiewicz
Version undefined posted 29 November 2021
Posted
Nov 29, 2021
10.26434/chemrxiv-2021-r9c0c
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Transferability of data-driven, many-body models for CO2 simulations in the vapor and liquid phases

, Authors: Shuwen Yue, Marc Riera, Raja Ghosh, Athanassios Panagiotopoulos, Francesco Paesani
Version undefined posted 29 November 2021
Posted
Nov 29, 2021
10.26434/chemrxiv-2021-0ql9t
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Co-fertilization of sulfur and struvite-phosphorus in a slow-release fertilizer improves soybean cultivation

, Authors: Stella F. Valle, Amanda S. Giroto, Gelton G. F. Guimarães, Kerstin A. Nagel, Anna Galinski, Jens Cohnen, Nicolai D. Jablonowski, Caue Ribeiro
Version undefined posted 30 November 2021
Posted
Nov 30, 2021
10.26434/chemrxiv-2021-rv2lh
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Conducting and Characterizing Femto Flow Electrospray Ionization

, Authors: Huishan Li, Nicholas Allen, Mengtian Li, Anyin Li
Version undefined posted 30 November 2021
Posted
Nov 30, 2021
10.26434/chemrxiv-2021-m9clp
 
Category: Catalysis
,
Working Paper
, Title:

Confronting the Challenging Asymmetric Addition of Vinyl Arene Pronucleophiles into Ketones: Ligand-Controlled Regiodivergent Processes Through a Dearomatized Allyl-Cu Species

, Authors: Yuyang Dong, Alexander Schuppe, Binh Khanh Mai, Peng Liu, Stephen Buchwald
Version undefined posted 30 November 2021
Posted
Nov 30, 2021
10.26434/chemrxiv-2021-gq6hr-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Flexible operation of modular electrochemical CO2 reduction processes

, Authors: Kosan Roh, Luisa Brée, Pascal Schäfer, Daniel Strohmeier, Alexander Mitsos
Version undefined posted 30 November 2021
Posted
Nov 30, 2021
10.26434/chemrxiv-2021-49lwd
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A techno-economic-environmental analysis of the methanol production from biogas and power-to-X

, Authors: EMANUELE MOIOLI, Tilman Schildhauer
Version undefined posted 30 November 2021
Posted
Nov 30, 2021
10.26434/chemrxiv-2021-xt0m9
 
Category: Materials Science
,
Working Paper
, Title:

Understanding Solution State Conformation and Aggregate Structure of Conjugated Polymers via Small Angle X-ray Scattering

, Authors: Justin J. Kwok, Kyung Sun Park, Bijal B. Patel, Rishat Dilmurat, David Beljonne, Xiaobing Zuo, Byeongdu Lee, Ying Diao
Version undefined posted 30 November 2021
Posted
Nov 30, 2021
10.26434/chemrxiv-2021-knxg8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Modelling the structure and interactions of intrinsically disordered proteins with multiple-replica, metadynamics-based sampling methods and force-field combinations

, Authors: Lunna Li, Tommaso Casalini, Paolo Arosio, Matteo Salvalaglio
Version undefined posted 30 November 2021
Posted
Nov 30, 2021
10.26434/chemrxiv-2021-4gg4g-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Microbial fermentation of polyethylene terephthalate (PET) plastic waste for the production of chemicals and electricity

, Authors: Shafeer Kalathil, Melanie Miller, Erwin reisner
Version undefined posted 30 November 2021
Posted
Nov 30, 2021
10.26434/chemrxiv-2021-2cctp
 
Category: Materials Science
,
Working Paper
, Title:

Compounding a High Dielectric Constant Thermoplastic Material for Production of Microwave Photonic Crystals through Additive Manufacturing

, Authors: Gerardo A. Mazzei Capote, Maria Camila Montoya-Ospina, Zijie Liu, Michael S. Mattei, Boyuan Liu, Aidan P. Delgado, Zongfu Yu, Randall H. Goldsmith, Tim A. Osswald
Version undefined posted 30 November 2021
Posted
Nov 30, 2021
10.26434/chemrxiv-2021-gmm4l
 
Category: Physical Chemistry
,
Working Paper
, Title:

Buckling versus crystal expulsion controlled by deformation rate of particle-coated air bubbles in oil

, Authors: Saikat Saha, Francis Pagaud, Bernard P. Binks, Valeria Garbin
Version undefined posted 30 November 2021
Posted
Nov 30, 2021
10.26434/chemrxiv-2021-3gfh6
 
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