Archive | ChemRxiv | Cambridge Open Engage

Theoretical and Computational Chemistry

Working Paper

Describing the photo-isomerization of a retinal chromophore model with coupled and quantum trajectories

Francesco Talotta, David Lauvergnat, Federica Agostini

Version undefined posted 01 March 2022

Posted

Mar 01, 2022

10.26434/chemrxiv-2022-ccr9b

Physical Chemistry

Review

Mechanically Enhanced Proline Ring-Opening in Proteins

Jan Hoh

Version undefined posted 01 March 2022

Posted

Mar 01, 2022

10.26434/chemrxiv-2022-jqbf0

Materials Science

Review

(Bio)degradable and Biocompatible Nano-Objects from Polymerization-Induced and Crystallization-Driven Self-Assembly

Chen Zhu, Julien Nicolas

Version undefined posted 01 March 2022

Posted

Mar 01, 2022

10.26434/chemrxiv-2022-mv0j1

Theoretical and Computational Chemistry

Working Paper

RanDepict - Random Chemical Structure Depiction Generator

Henning Otto Brinkhaus, Kohulan Rajan, Achim Zielesny, Christoph Steinbeck

Version undefined posted 01 March 2022

Posted

Mar 01, 2022

10.26434/chemrxiv-2022-t1kbb

Organic Chemistry

Working Paper

Carbodefluorination via a carbene-initiated rearrangement strategy

Linxuan Li, Xinyu Zhang, Yongquan Ning, Xiaolong Zhang, Binbin Liu, Zhansong Zhang, Paramasivam Sivaguru, Giuseppe Zanoni, Shuang Li, Edward A. Anderson, Xihe Bi

Version undefined posted 01 March 2022

Posted

Mar 01, 2022

10.26434/chemrxiv-2022-h5v60

Materials Science

Working Paper

All-fluorescence white organic light-emitting diodes with record-beating power efficiencies over 130 lm W‒1 and small roll-offs

Hao Liu, Yan Fu, Ben Zhong Tang, Zujin Zhao

Version undefined posted 01 March 2022

Posted

Mar 01, 2022

10.26434/chemrxiv-2022-b07x9

Organic Chemistry

Working Paper

An All-Organic Photochemical Magnetic Switch with Bistable Spin States

Konstantin Günther, Niklas Grabicki, Beatrice Battistella, Lutz Grubert, Oliver Dumele

Version undefined posted 01 March 2022

Posted

Mar 01, 2022

10.26434/chemrxiv-2022-bh283

Theoretical and Computational Chemistry

Working Paper

Membrane Catalysed Formation of Nucleotide Clusters and Its Role in the Origins of Life

Rajlaxmi Saha, Prathyush Poduval, Krishnakanth Baratam, Jayashree Nagesh, Anand Srivastava

Version undefined posted 01 March 2022

Posted

Mar 01, 2022

10.26434/chemrxiv-2022-x935v-v2

Biological and Medicinal Chemistry

Working Paper

Selective cellular probes for mammalian thioredoxin reductase TrxR1: rational design of RX1, a modular 1,2-thiaselenane redox probe

Lukas Zeisel, Jan G. Felber, Lena Poczka, Karoline Scholzen, Dorian Cheff, Martin S. Maier, Qing Cheng, Min Shen, Matt D. Hall, Elias S. J. Arnér, Julia Thorn-Seshold, Oliver Thorn-Seshold

Version undefined posted 01 March 2022

Posted

Mar 01, 2022

10.26434/chemrxiv-2021-52kwx-v2

Theoretical and Computational Chemistry

Working Paper

Machine learned calibrations to high-throughput molecular excited state calculations

Shomik Verma, Miguel Rivera, David O. Scanlon, Aron Walsh

Version undefined posted 01 March 2022

Posted

Mar 01, 2022

10.26434/chemrxiv-2022-08jm9-v2

Physical Chemistry

Working Paper

Spectroscopic characterization of rare events in colloidal particle stochastic thermodynamics

René Nome, Sandro Otani, Thalyta Martins, Sérgio Muniz, Paulo Cesar de Sousa Filho, Fernando Sigoli

Version undefined posted 01 March 2022

Posted

Mar 01, 2022

10.26434/chemrxiv-2022-wc2gr

Materials Chemistry

Working Paper

Design and Synthesis of a Zeolitic Organic Framework

Qianrong Fang, Yaozu Liu, Pohua Chen, Yujie Wang, Jinquan Suo, Jiehua Ding, Liangkui Zhu, Valentin Valtchev, Yushan Yan, Shilun Qiu, Junliang Sun

Version undefined posted 01 March 2022

Posted

Mar 01, 2022

10.26434/chemrxiv-2022-h3217

Inorganic Chemistry

Working Paper

Hidden Heterometallic Interaction Emerges from Resonant Inelastic X-ray Scattering in Luminescent Tb–Pt Molecules

Takefumi Yoshida, Ahmed Shabana, David Chukwuma Izuogu, Kentaro Fuku, Tetsu Sato, Haitao Zhang, Yukina Yamamoto, Jun Kamata, Hitomi Ohmagari, Miki Hasegawa, Goulven Cosquer, Shinya Takaishi, Takuma Kaneko, Tomoya Uruga, Yasuhiro Iwasawa, Masahiro Yamashita

Version undefined posted 01 March 2022

Posted

Mar 01, 2022

10.26434/chemrxiv-2022-mqppg

Physical Chemistry

Working Paper

Resonance between dithiocarbamates and thioureide mesomeres coupled to metal−hydrogen anagostic bond transforming under pressure

Szymon Sobczak, Kinga Roszak, Andrzej Katrusiak

Version undefined posted 02 March 2022

Posted

Mar 02, 2022

10.26434/chemrxiv-2022-h0rrx

Biological and Medicinal Chemistry

Review

Fluorine in Medicinal Chemistry: In Perspective to COVID-19

CHENG ZHANG

Version undefined posted 02 March 2022

Posted

Mar 02, 2022

10.26434/chemrxiv-2022-942d0

Catalysis

Working Paper

The Molecular and Electronic Structure of Isolated Platinum Sites Enabled by Expedient Measurement of 195Pt Chemical Shift Anisotropy

Amrit Venkatesh, Domenico Gioffrè, Benjamin Atterberry, Lukas Rochlitz, Scott Carnahan, Zhuoran Wang, Georges Menzildjian, Anne Lesage, Christophe Coperét, Aaron Rossini

Version undefined posted 02 March 2022

Posted

Mar 02, 2022

10.26434/chemrxiv-2022-j2f5h

Biological and Medicinal Chemistry

Working Paper

Bacterial Associates of a Desert Specialist Fungus-Growing Ant Antagonize Competitors with a Nocamycin Analog

Katherine A. Hansen, Rose R. Kim, Elisabeth S. Lawton, Janet Tran, Stephanie K. Lewis, Arjan S. Deol, Ethan B. Van Arnam

Version undefined posted 02 March 2022

Posted

Mar 02, 2022

10.26434/chemrxiv-2022-tt6c1

Theoretical and Computational Chemistry

Working Paper

Identifying signatures of proteolytic stability and monomeric propensity in O-glycosylated insulin using molecular simulation

Wei-Tse Hsu, Dominique Ramirez, Tarek Sammakia, Zhongping Tan, Michael Shirts

Version undefined posted 02 March 2022

Posted

Mar 02, 2022

10.26434/chemrxiv-2021-l2zd5-v3

Organic Chemistry

Working Paper

Defluorinative Carboimination of Trifluoromethyl Ketones

Xiaolong Zhang, Yongquan Ning, Zhaohong Liu, Shuang Li, Giuseppe Zanoni, Xihe Bi

Version undefined posted 02 March 2022

Posted

Mar 02, 2022

10.26434/chemrxiv-2022-5mcgj

Organic Chemistry

Working Paper

Visible-Light-Induced Phosgenation Reaction of Amines by Oxygenation of Chloroform Using Chlorine Dioxide

Haruyasu Asahara, Nozomi Takao, Maiko Moriguchi, Tsuyoshi Inoue, Kei Ohkubo

Version undefined posted 02 March 2022

Posted

Mar 02, 2022

10.26434/chemrxiv-2022-3cmtq

Analytical Chemistry

Working Paper

Multimodal spectroscopy with chemometrics for the forensic analysis of Western Australian sandy soils

Talia Newland, Kari Pitts, Simon Lewis

Version undefined posted 02 March 2022

Posted

Mar 02, 2022

10.26434/chemrxiv-2021-bv3mr-v2

Theoretical and Computational Chemistry

Working Paper

INAQS, a generic interface for non-adiabatic QM/MM dynamics: Design, implementation, and validation for GROMACS/Q-CHEM simulations

Vale Cofer-Shabica, Maximilian Menger, Qi Ou, Yihan Shao, Joseph Subotnik, Shirin Faraji

Version undefined posted 02 March 2022

Posted

Mar 02, 2022

10.26434/chemrxiv-2022-ps9hr

Organic Chemistry

Working Paper

Regioselective Fluoroalkylphosphorylation of Unactivated Alkenes via Radical–Mediated Alkoxylphosphane Rearrangement

Dong-Tai Xie, Hong-Lei Chen, Dian Wei, Bang-Yi Wei, Zheng-Hu Li, Jian-Wu Zhang, Wei Yu, Bing Han

Version undefined posted 02 March 2022

Posted

Mar 02, 2022

10.26434/chemrxiv-2022-vnh52

Analytical Chemistry

Review

Hollow cathode discharge ionization mass spectrometry: detection, quantification and gas phase ion-molecule reactions of explosives and related compounds

Huanhuan Hong, Ahsan Habib, Lei Bi, Deepro Qais, Luhong Wen

Version undefined posted 02 March 2022

Posted

Mar 02, 2022

10.26434/chemrxiv-2022-w1r5l

Analytical Chemistry

Working Paper

A Multiple-Technique Approach to Inferring Bio-electrochemical Reaction Parameters

Henry Lloyd-Laney, Nick Yates, Martin Robinson, Alice R. Hewson, Jess Branch, Glyn Hemsworth, Alan Bond, Alison Parkin, David Gavaghan

Version undefined posted 02 March 2022

Posted

Mar 02, 2022

10.26434/chemrxiv-2022-f1j3k-v2

Analytical Chemistry

Working Paper

Fluorescence Quenching of Xanthene Dyes during Amide Bond Formation using DMTMM

Kristen Patterson, Misael Romero-Reyes, Jennifer Heemstra

Version undefined posted 02 March 2022

Posted

Mar 02, 2022

10.26434/chemrxiv-2022-k3531

Organic Chemistry

Working Paper

Active Template Strategy for the Preparation of Interlocked Nanocarbons

James May, Jeff Van Raden, Ruth Maust, Lev Zakharov, Ramesh Jasti

Version undefined posted 02 March 2022

Posted

Mar 02, 2022

10.26434/chemrxiv-2022-qh5f3

Organic Chemistry

Working Paper

Synthesis and styrene copolymerization of novel bromo, chloro, methoxy, and methyl ring-disubstituted isobutyl phenylcyanoacrylates

Adriana M. Fricano, Lily L. Boland, Kelly A. Campbell, Nim Yan Chan, Jared A. Curry, Anh Dam, Jack Q. Gabrish, Clare E. Gordon, Megan E. Gross, Sara Rocus, William Schjerven, Gregory B. Kharas

Version undefined posted 02 March 2022

Posted

Mar 02, 2022

10.26434/chemrxiv-2022-7pt8n

Materials Science

Working Paper

Grazing-Incidence Texture Tomography of a Patterned Organic Semiconductor Film

Detlef Smilgies, Margaret Koker, Ruipeng Li, Leo Shaw, Zhenan Bao

Version undefined posted 02 March 2022

Posted

Mar 02, 2022

10.26434/chemrxiv-2022-zgh41

Organic Chemistry

Working Paper

Electrochemical Oxidative Rearrangement of Tetrahydro-β-carbolines in Zero-gap Flow Cell

Yiting Zheng, Yuen Tsz Chueng, Lixin Liang, Huiying Qiu, Terry Tong, Lei Zhang, Anson Tsang, Qing Chen, Rongbiao Tong

Version undefined posted 02 March 2022

Posted

Mar 02, 2022

10.26434/chemrxiv-2022-4s4g9

Theoretical and Computational Chemistry

Working Paper

Large Scale Study of Ligand-Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols

Agastya P Bhati, Peter V. Coveney

Version undefined posted 02 March 2022

Posted

Mar 02, 2022

10.26434/chemrxiv-2021-zdzng-v2

Materials Chemistry

Working Paper

Predicting spinel solid solutions using a random atom substitution method

Robert Dickson, Troy Manning, Edwin Raj, Jonathan Booth, Matthew Rosseinsky, Matthew Dyer

Version undefined posted 02 March 2022

Posted

Mar 02, 2022

10.26434/chemrxiv-2022-v4qvl

Physical Chemistry

Working Paper

LabInform: A Modular Laboratory Information System Built From Open Source Components

Till Biskup

Version undefined posted 03 March 2022

Posted

Mar 03, 2022

10.26434/chemrxiv-2022-vz360

Theoretical and Computational Chemistry

Working Paper

From molecular adsorption to decomposition of methanol on various ZnO facets: A Periodic DFT study.

Shweta mehta, Kavita Joshi

Version undefined posted 03 March 2022

Posted

Mar 03, 2022

10.26434/chemrxiv-2022-rw2wm

Materials Chemistry

Working Paper

Doping nature of group V elements in ZnO single crystals grown from melts at high pressure

Nikolai O. Taibarei, Vladimir G. Kytin, Elizaveta A. Konstantinova, Vladimir A. Kulbachinskii, Olga A. Shalygina, Alexander V. Pavlikov, Serguei V. Savilov, Viktor A. Tafeenko, Vladimir A. Mukhanov, Vladimir L. Solozhenko, Andrei N. Baranov

Version undefined posted 03 March 2022

Posted

Mar 03, 2022

10.26434/chemrxiv-2022-20fkz

Theoretical and Computational Chemistry

Review

Molecular dynamics simulations reveal the importance of conformational changes, glycosylation, mutations, and drug repurposing for the Sars-Cov-2 spike protein

Ludovico Pipitò, Roxana M. Rujan, Christopher A. Reynolds, Giuseppe Deganutti

Version undefined posted 03 March 2022

Posted

Mar 03, 2022

10.26434/chemrxiv-2022-3rpg3

Physical Chemistry

Working Paper

Tension-Induced Phase Transformation and Anomalous Poisson Effect in Violet Phosphorene

Penghua Ying, Xiaowen Li, Xiaobin Qiang, Yao Du, Jin Zhang, Lang Chen, Zheng Zhong

Version undefined posted 03 March 2022

Posted

Mar 03, 2022

10.26434/chemrxiv-2022-kw6tp

Theoretical and Computational Chemistry

Working Paper

Using core-hole reference states for calculating X-ray photoelectron and emission spectra

Andreas Dreuw, Thomas Fransson

Version undefined posted 03 March 2022

Posted

Mar 03, 2022

10.26434/chemrxiv-2022-vllwh-v2

Chemical Engineering and Industrial Chemistry

Working Paper

Efficient pretreatment using dimethyl isosorbide as a biobased solvent for potential complete biomass valorization

Shuang Yang, Xianpeng Yang, Xianzhi Meng, Lei Wang

Version undefined posted 03 March 2022

Posted

Mar 03, 2022

10.26434/chemrxiv-2022-ksvbx

Analytical Chemistry

Working Paper

Automated Bioanalytical Workflow for Ligand Binding Based Pharmacokinetic Assay Development

Brad Evans, Lai Yeung, Armen Beck, Annie Li, Dong Hun Lee, Gaurav Chopra, Kevin Bateman

Version undefined posted 03 March 2022

Posted

Mar 03, 2022

10.26434/chemrxiv-2022-b3gn1

Organic Chemistry

Working Paper

Empowering Visible Light Catalysis: Brominative Dearomatizationof Biaryl Ynones

Barnali Roy, Puspendu Kuila, Dr. Debayan Sarkar

Version undefined posted 03 March 2022

Posted

Mar 03, 2022

10.26434/chemrxiv-2022-dccgz

Physical Chemistry

Working Paper

Anharmonic Coupling of Stretching Vibrations in Ice: A Periodic VSCF and VCI Description

Raymond Schireman, Jefferson Maul, Alessandro Erba, Michael Ruggiero

Version undefined posted 03 March 2022

Posted

Mar 03, 2022

10.26434/chemrxiv-2022-sh3qj

Energy

Working Paper

Low Salinity Water and Foam Flooding in Sandstone Reservoirs Bearing Heavy Oil

Hasan Naeem Al-Saedi

Version undefined posted 03 March 2022

Posted

Mar 03, 2022

10.26434/chemrxiv-2022-4l5xz

Organic Chemistry

Working Paper

Umpolung of Indoles: Triflic Acid-Mediated C3-Regioselective Hydroarylation of N-H Indoles

Nazarii Sabat, Weiping Zhou, Vincent Gandon, Xavier Guinchard, Guillaume VINCENT

Version undefined posted 03 March 2022

Posted

Mar 03, 2022

10.26434/chemrxiv-2022-c69mz-v2

Biological and Medicinal Chemistry

Review

NMR snapshots of nascent chains emerging from the ribosome during biosynthesis

Sammy HS Chan, Christopher A Waudby, John Christodoulou

Version undefined posted 03 March 2022

Posted

Mar 03, 2022

10.26434/chemrxiv-2022-0lmsp

Catalysis

Working Paper

Enantioselective Synthesis of Versatile Stereogenic-at-P(V) Building Blocks via Hydrogen-Bond-Donor Catalysis

Katherine Forbes, Eric Jacobsen

Version undefined posted 03 March 2022

Posted

Mar 03, 2022

10.26434/chemrxiv-2022-3hkj1

Organometallic Chemistry

Working Paper

Tetraanionic arachno-Carboranyl Ligand Imparts Strong Axiality to Terbium(III) Single-Molecule Magnets

Peng-Bo Jin, Ke-Xin Yu, Qian-Cheng Luo, Ye-Ye Liu, Yuan-Qi Zhai, Yan-Zhen Zheng

Version undefined posted 03 March 2022

Posted

Mar 03, 2022

10.26434/chemrxiv-2022-rgvwg

Materials Science

Working Paper

Recycling of Carbon Fiber Reinforced Polymers in a Subcritical Acetic Acid Solution

Shreyas Shetty, Brian Pinkard, Igor Novosselov

Version undefined posted 03 March 2022

Posted

Mar 03, 2022

10.26434/chemrxiv-2022-xlttk

Biological and Medicinal Chemistry

Working Paper

The Influence of molecular design on structure-property relationships of a supramolecular polymer prodrug

Kelsey G. DeFrates, Joakim Engström, Nivedina A. Sarma, Athiyya Umar, Jisoo Shin, Jing Cheng, Ahmad K. Omar, Phillip Messersmith

Version undefined posted 03 March 2022

Posted

Mar 03, 2022

10.26434/chemrxiv-2022-7g2qs

Catalysis

Working Paper

Enhanced methanol production over non-promoted Cu-MgO-Al2O3 materials with ex-solved 2 nm Cu particles: Insights from an Operando spectroscopic study

Jorge Cored, Jaime Mazarío, Cristina Cerdá-Moreno, Pablo G. Lustemberg, M. Verónica Ganduglia-Pirovano, Marcelo Domine, Patricia Concepción

Version undefined posted 03 March 2022

Posted

Mar 03, 2022

10.26434/chemrxiv-2022-l8z6j

Nanoscience

Working Paper

Transformer Oil Nanofluids by Two Dimensional hexagonal Boron Nitride Nanofillers

Mississippi Missouri Bhunia, Paramita Chattopadhyay, Kalyan Kumar Chattopadhyay

Version undefined posted 03 March 2022

Posted

Mar 03, 2022

10.26434/chemrxiv-2022-lddzf

Physical Chemistry

Working Paper

Defining the Temperature of an Isolated Molecule

Mario BARBATTI

Version undefined posted 03 March 2022

Posted

Mar 03, 2022

10.26434/chemrxiv-2022-5kr7s-v2

Biological and Medicinal Chemistry

Working Paper

Spike selection in SARS-CoV-2 variants across different geographical regions reveals unique signature patterns and differential stability with drug interaction

Devang Haresh Liya, Nithishwer Mouroug Anand, Ashwin Kumar Jainarayanan, Mirudula Elanchezhian, Madhumati Seetharaman, Dhanuush Balakannan, Arpit Kumar Pradhan

Version undefined posted 03 March 2022

Posted

Mar 03, 2022

10.26434/chemrxiv-2022-nr55r

Biological and Medicinal Chemistry

Working Paper

A database of chemical compositions of Persian medicinal herbs

Mohammad Hossein Karimi-Jafari, Rohoullah Firouzi, Mitra Ashouri, Atefeh Poursoleiman

Version undefined posted 03 March 2022

Posted

Mar 03, 2022

10.26434/chemrxiv-2022-8rrwp

Physical Chemistry

Working Paper

Steering the Mechanism of the Furan-Maleimide Retro-Diels-Alder Reaction to a Sequential Pathway with an External Mechanical Force

Manuel Cardosa-Gutierrez, Guillaume De BO, Anne-Sophie Duwez, Francoise Remacle

Version undefined posted 04 March 2022

Posted

Mar 04, 2022

10.26434/chemrxiv-2022-g64jp

Biological and Medicinal Chemistry

Working Paper

Potential COVID-19 therapies from computational repurposing of drugs and natural products against the SARS-CoV-2 helicase

Sakshi Piplani, Puneet Singh, David Winkler, Nikolai Petrovsky

Version undefined posted 04 March 2022

Posted

Mar 04, 2022

10.26434/chemrxiv-2022-0zlr3

Organic Chemistry

Working Paper

Synthesis and styrene copolymerization of novel fluoro and iodomethoxy ring-disubstituted isobutyl phenylcyanoacrylates

Magen A. Higgs, Kelly C. Ho, Kristin N. Huffman, Alexis L. Johnson, Paulina Kapica, Melanie A. Knight, Ashley Lehan Lehan, Christina Guyn, Briana N. Hryhorysak, Sara M. Rocus, Gregory B. Kharas, William S. Schjerven

Version undefined posted 04 March 2022

Posted

Mar 04, 2022

10.26434/chemrxiv-2022-2znwc

Theoretical and Computational Chemistry

Working Paper

Basis Set Dependence of Optical Rotation Calculations with Different Choices of Gauge

Taylor Parsons, Ty Balduf, James Cheeseman, Marco Caricato

Version undefined posted 04 March 2022

Posted

Mar 04, 2022

10.26434/chemrxiv-2022-n5jqd

Organic Chemistry

Working Paper

Gram-scale asymmetric synthesis of fluorinated amino acids using a chiral nickel(II) complex

Thomas Hohmann, Michael Dyrks, Suvrat Chowdhary, Manuela Weber, Duy Nguyen, Johann Moschner, Beate Koksch

Version undefined posted 04 March 2022

Posted

Mar 04, 2022

10.26434/chemrxiv-2022-wt95d

Biological and Medicinal Chemistry

Working Paper

Biology-directed and in silico-aided design liberates a potent, simplified and ipomoeassin-F-derived Sec61 inhibitor

Sarah O'Keefe, Pratiti Bhadra, Kwabena Duah, Guanghui Zong, Levise Tenay, Lauren Andrews, Hayden Schneider, Ashley Anderson, Zhijian Hu, Hazim Aljewari, Belinda Hall, Rachel Simmonds, Volkhard Helms, Stephen High, Wei Shi

Version undefined posted 04 March 2022

Posted

Mar 04, 2022

10.26434/chemrxiv-2022-sc5xv

Nanoscience

Working Paper

Ultra-stable Transformer Oil nanofluids with significant AC Breakdown Voltage enhancement at ultra-low filler fraction of functionalized boron nitride nanosheets

Mississippi Missouri Bhunia, Kalyan Kumar Chattopadhyay, Paramita Chattopadhyay

Version undefined posted 04 March 2022

Posted

Mar 04, 2022

10.26434/chemrxiv-2022-k403h

Inorganic Chemistry

Working Paper

Monothia [22]pentaphyrin(2.0.1.1.0): A core modified isomer of Sapphyrin

Sipra Sucharita Sahoo, Pradeepta Panda

Version undefined posted 04 March 2022

Posted

Mar 04, 2022

10.26434/chemrxiv-2022-cqf2x

Chemical Education

Working Paper

Investigating educators’ perspectives towards systems thinking in chemistry education from international contexts

Alisha R. Szozda, Kathryn Bruyere, Hayley Lee, Peter G. Mahaffy, Alison B. Flynn

Version undefined posted 04 March 2022

Posted

Mar 04, 2022

10.26434/chemrxiv-2022-kb1s1

Analytical Chemistry

Working Paper

Microfluidic Chain Reaction of Structurally Programmed Capillary Flow Events

Mohamed Yafia, Oriol Ymbern, Ayokunle Olanrewaju, Azim Parandakh, Ahmad Sohrabi Kashani, Johan Renault, Zijie Jin, Geunyong Kim, Andy Ng, David Juncker

Version undefined posted 04 March 2022

Posted

Mar 04, 2022

10.26434/chemrxiv-2021-3w6n8-v3

Organic Chemistry

Working Paper

Light-Driven Molecular Motors Embedded in Covalent Organic Frameworks

Cosima Stähler, Lars Grunenberg, Maxwell W. Terban, Wesley R. Browne, Daniel Doellerer, Michael Kathan, Martin Etter, Bettina V. Lotsch, Ben L. Feringa, Simon Krause

Version undefined posted 04 March 2022

Posted

Mar 04, 2022

10.26434/chemrxiv-2022-xz8kt

Theoretical and Computational Chemistry

Working Paper

Sooting tendencies of terpenes and hydrogenated terpenes as sustainable transportation biofuels

Junqing Zhu, Juan V. Alegre-Requena, Patrick Cherry, Dominic Curtis, Benjamin G. Harvey, Mohamed A. Jabed, Seonah Kim, Charles S. McEnally, Lisa D. Pfefferle, Josanne-Dee Woodroffe

Version undefined posted 04 March 2022

Posted

Mar 04, 2022

10.26434/chemrxiv-2022-g2wdd

Materials Science

Working Paper

Visualizing the entire range of noncovalent interactions in nanocrystalline hybrid material using 3D electron diffraction

Yi Luo, Max T.B. Clabbers, Jian Qiao, Zhiqing Yuan, Weimin Yang, Xiaodong Zou

Version undefined posted 04 March 2022

Posted

Mar 04, 2022

10.26434/chemrxiv-2022-znjd1

Catalysis

Working Paper

Dynamic Catalysis Fundamentals: II. Consequences of scaling relationships on mechanisms and kinetics

Brandon Foley, Neil Razdan

Version undefined posted 04 March 2022

Posted

Mar 04, 2022

10.26434/chemrxiv-2022-sgc5w

Materials Science

Working Paper

A flexible and scalable scheme for mixing computed formation energies from different levels of theory

Ryan Kingsbury, Andrew S. Rosen, Ayush S. Gupta, Jason Munro, Shyue Ping Ong, Anubhav Jain, Shyam Dwaraknath, Matthew K. Horton, Kristin A. Persson

Version undefined posted 04 March 2022

Posted

Mar 04, 2022

10.26434/chemrxiv-2022-3ptwx

Materials Chemistry

Working Paper

Structure and magnetic properties of Ni4V3O10, an antiferromagnet with three types of vanadium-oxygen polyhedra

Zachary Riedel, Fatemeh Amerikheirabadi, Kejian Qu, Jeffrey Huang, Mebatsion Gebre, Ankita Bhutani, Richard Haasch, Pinshane Huang, André Schleife, Daniel Shoemaker

Version undefined posted 04 March 2022

Posted

Mar 04, 2022

10.26434/chemrxiv-2022-bnsdc

Catalysis

Working Paper

Hydride-like NH2δ- species-driven reductive amination over Co@CoO catalyst

Wanjun Guo, Zhiqiang Wang, Shuang Xiang, Yaxuan Jing, Yong Guo, Xiaohui Liu, Xue-qing Gong, Yanqin Wang

Version undefined posted 04 March 2022

Posted

Mar 04, 2022

10.26434/chemrxiv-2022-gkk7l

Organic Chemistry

Working Paper

Stable acceptor-donor-acceptor type open-shell diradical with ultra-narrow bandgap and efficient photothermal conversion

Liang Weixuan, Wang Zejun, Huang Jiaxing, Tao XIngyang, Li Yuan

Version undefined posted 04 March 2022

Posted

Mar 04, 2022

10.26434/chemrxiv-2022-9nf2m

Theoretical and Computational Chemistry

Review

Density Functional Tight Binding Calculations for Probing Electronic-Excited States of Large Systems

Sharma Yamijala, M. Belen Oviedo, Bryan Wong

Version undefined posted 04 March 2022

Posted

Mar 04, 2022

10.26434/chemrxiv-2022-22ts5

Theoretical and Computational Chemistry

Working Paper

Beyond Atoms and Bonds: Contextual Explainability via Molecular Graphical Depictions

Marco Bertolini, Linlin Zhao, Djork-Arné Clevert, Floriane Montanari

Version undefined posted 07 March 2022

Posted

Mar 07, 2022

10.26434/chemrxiv-2022-dz4zc

Physical Chemistry

Working Paper

Modulating Noncovalent and Covalent Forces to Control Inverse Phosphocholine Lipid Self-Assembly on Inorganic Surfaces

Tun Naw Sut, Abdul Rahim Ferhan, Soohyun Park, Dong Jun Koo, Bo Kyeong Yoon, Joshua A. Jackman, Nam-Joon Cho

Version undefined posted 07 March 2022

Posted

Mar 07, 2022

10.26434/chemrxiv-2022-dr88n

Physical Chemistry

Working Paper

Conformality of atomic layer deposition in microchannels: impact of process parameters on the simulated thickness profile

Jihong Yim, Emma Verkama, Jorge Velasco, Karsten Arts, Riikka Puurunen

Version undefined posted 07 March 2022

Posted

Mar 07, 2022

10.26434/chemrxiv-2021-2j4n1-v3

Biological and Medicinal Chemistry

Working Paper

Divide-and-conquer: a flexible deep learning strategy for exploring metabolic heterogeneity from mass spectrometry imaging data

Lei Guo, Jiyang Dong, Xiangnan Xu, Zhichao Wu, Yinbin Zhang, Yongwei Wang, Pengfei Li, Chao Zhao, Zongwei Cai

Version undefined posted 07 March 2022

Posted

Mar 07, 2022

10.26434/chemrxiv-2022-xl12g

Physical Chemistry

Working Paper

Bridging Database Analysis with Microrheology to Reveal Super-Hydrodynamic Conductivity Scaling Regimes in Ionic Liquids

Ryan Cashen, Megan Donoghue, Abigail Schmeiser, Matthew Gebbie

Version undefined posted 07 March 2022

Posted

Mar 07, 2022

10.26434/chemrxiv-2022-50gnd

Inorganic Chemistry

Working Paper

X-band Parallel-Mode and Multifrequency Electron Paramagnetic Resonance Spectroscopy of S = 1/2 Bismuth Centers

Julia Haak, Julia Krüger, Nikolay Abrosimov, Christoph Helling, Stephan Schulz, George Cutsail III

Version undefined posted 07 March 2022

Posted

Mar 07, 2022

10.26434/chemrxiv-2022-wp6l3

Catalysis

Working Paper

The potential scarcity, or not, of polymeric overall water splitting photocatalysts

Benedict Saunders, Liam Wilbraham, Andrew Prentice, Reiner Sebastian Sprick, Martinus Antonius Zwijnenburg

Version undefined posted 07 March 2022

Posted

Mar 07, 2022

10.26434/chemrxiv-2021-s5fkj-v3

Organic Chemistry

Working Paper

Boron-promoted Deprotonative Conjugate Addition: Development of Geminal diborons as Versatile Soft Pronucleophiles and Acyl An-ion Equivalents

Lucia Wang, Shengjia Lin, Emmanuel Santos, Jenna Pralat, Kaylyn Spotton, Abhishek Sharma

Version undefined posted 07 March 2022

Posted

Mar 07, 2022

10.26434/chemrxiv-2022-kbb2w

Chemical Education

Working Paper

Integrating Python into Physical Chemistry Lab

Marie van Staveren

Version undefined posted 07 March 2022

Posted

Mar 07, 2022

10.26434/chemrxiv-2022-09k30

Biological and Medicinal Chemistry

Working Paper

Influence of ring modifications on nucleolar stress caused by oxaliplatin-like compounds

Christine McDevitt, Andres Guerrero, Haley Smith, Victoria DeRose

Version undefined posted 07 March 2022

Posted

Mar 07, 2022

10.26434/chemrxiv-2022-v015w

Materials Chemistry

Review

Concepts and principles of self-n-doping in perylene diimide chromophores for applications in biochemistry, energy harvesting, energy storage, and catalysis

Daniel Powell, Luisa Whittaker-Brooks

Version undefined posted 07 March 2022

Posted

Mar 07, 2022

10.26434/chemrxiv-2022-pjjr5

Materials Chemistry

Working Paper

Understanding MOF nucleation from solution with Evolving Graphs

Loukas Kollias, Roger Rousseau, Vassiliki-Alexandra Glezakou, Matteo Salvalaglio

Version undefined posted 07 March 2022

Posted

Mar 07, 2022

10.26434/chemrxiv-2021-00kkd-v2

Materials Chemistry

Working Paper

Photoactivation Properties of Self-n-Doped Perylene Diimides: Concentration-Dependent Radical Anion and Dianion Formation

Daniel Powell, Zayn Rhodes, Xinwen Zhang, Jacob Miller, McKenzie Jonely, Kameron Hansen, Chideraa Nwachukwu, Andrew Roberts, He Wang, Rodrigo Noriega, Shelley Minteer, Luisa Whittaker-Brooks

Version undefined posted 07 March 2022

Posted

Mar 07, 2022

10.26434/chemrxiv-2022-0tbmt

Chemical Education

Review

A Deep Insight into the Application of Linear Free Energy Relationships (LFER) to Five Membered Heterocyclic Ring Systems: A Review

Sanjeev Rachuru, jagannadham vandanapu

Version undefined posted 08 March 2022

Posted

Mar 08, 2022

10.26434/chemrxiv-2022-lzwc5-v2

Analytical Chemistry

Working Paper

Home-built spinning apparatus for drying agarose-based imaging mass spectrometry samples

Hannah Lusk, Sarah Levy, Tova Bergsten, Joanna Burdette, Laura Sanchez

Version undefined posted 08 March 2022

Posted

Mar 08, 2022

10.26434/chemrxiv-2022-czsx6

Analytical Chemistry

Working Paper

Self-assembly-Induced Highly Efficient Electrochemiluminescence of Copper Nanocluster

Yanfei Shen, Zhenqiang Ning, Qian Sun, Erli Yang, Fei Yin, Mengyuan Chen, Guoqiu Wu, Yuanjian Zhang

Version undefined posted 08 March 2022

Posted

Mar 08, 2022

10.26434/chemrxiv-2022-btpkm

Organic Chemistry

Working Paper

Investigating the Structure-Activity Relationship of Marine Polycyclic Batzelladine Alkaloids as Promising Inhibitors for SARS-CoV-2 Main Protease (Mpro)

Alaa M. Elgohary, Abdo A. Elfiky, Florbela Pereira, Tarek Mohamed Abd El-Aziz, Mansour Sobeh, Reem K. Arafa, Amr El-Demerdash

Version undefined posted 08 March 2022

Posted

Mar 08, 2022

10.26434/chemrxiv-2022-h58mk

Biological and Medicinal Chemistry

Working Paper

7-Aminoalkoxy-Quinazolines from Epigenetic Focused Libraries are Potent and Selective Inhibitors of DNA Methyltransferase 1

José L. Medina-Franco, Edgar López-López, Liliam P. Martínez-Fernández

Version undefined posted 08 March 2022

Posted

Mar 08, 2022

10.26434/chemrxiv-2022-f30sm

Energy

Working Paper

The electrochemical measurement of salt diffusion coefficient, apparent cation transference number and ionic conductivity for a thin-film electrolyte.

Karol Pożyczka

Version undefined posted 08 March 2022

Posted

Mar 08, 2022

10.26434/chemrxiv-2022-1blx8

Catalysis

Working Paper

Pd(II)-Catalyzed C(alkenyl)–H Activation Facilitated by a Transient Directing Group

Mingyu Liu, Juntao Sun, Tuğçe Erbay, Hui-Qi Ni, Raúl Martín-Montero, Peng Liu, Keary Engle

Version undefined posted 08 March 2022

Posted

Mar 08, 2022

10.26434/chemrxiv-2022-d0zfn

Catalysis

Working Paper

Germylene stabilized copper(I) halide complexes as catalysts for click and C-S coupling reactions

Dhirendra Yadav, Pritam Mahawar, Hemant Kumar, Debotra Sarkar, Soumen Sinhababu, Mahendra Kumar Sharma, Chandan Kumar Jha, Surendar Karwasara, Nagendran Selvarajan

Version undefined posted 08 March 2022

Posted

Mar 08, 2022

10.26434/chemrxiv-2022-fjmpj

Materials Chemistry

Review

Confinement of Luminescent Guests in Metal-Organic Frameworks: Understanding Pathways from Synthesis and Multimodal Characterization to Potential Applications of LG@MOF Systems

Mario Gutiérrez, Yang Zhang, Jin-Chong Tan

Version undefined posted 08 March 2022

Posted

Mar 08, 2022

10.26434/chemrxiv-2022-t180g

Polymer Science

Review

Recent Development of Polysaccharide-Derived Hydrogel: Properties, Stimuli-Responsiveness and Bioapplications

Ishita Mukherjee

Version undefined posted 08 March 2022

Posted

Mar 08, 2022

10.26434/chemrxiv-2022-sn9q4

Theoretical and Computational Chemistry

Working Paper

Quantum effects in photosensitization: The case of singlet oxygen generation by thiothymines

Meghna Manae, Anirban Hazra

Version undefined posted 08 March 2022

Posted

Mar 08, 2022

10.26434/chemrxiv-2022-gj54j

Theoretical and Computational Chemistry

Working Paper

Binding Reactions at Finite Systems

Ronen Zangi

Version undefined posted 08 March 2022

Posted

Mar 08, 2022

10.26434/chemrxiv-2021-pg5sc-v2

Biological and Medicinal Chemistry

Working Paper

Active site remodelling of a cyclodipeptide synthase redefines substrate scope

Emmajay Sutherland, Christopher Harding, Clarissa Czekster

Version undefined posted 08 March 2022

Posted

Mar 08, 2022

10.26434/chemrxiv-2021-8rm54-v2

Inorganic Chemistry

Working Paper

Computational Prediction of Speciation Diagrams and Nucleation Mechanisms: Molecular Vanadium, Niobium and Tantalum Oxide Nanoclusters in Solution

Enric Petrus, Mireia Segado-Centellas, Carles Bo

Version undefined posted 08 March 2022

Posted

Mar 08, 2022

10.26434/chemrxiv-2022-2pt95

Biological and Medicinal Chemistry

Working Paper

Unveiling the Structure-Activity Relationships at the Orthosteric Binding Site of P2X Ion Channels: The Route to Selectivity.

Andreas Isaak, Clemens Dobelmann, Friederike Theresa Füsser, Katharina Sophie Erlitz, Oliver Koch, Anna Junker

Version undefined posted 08 March 2022

Posted

Mar 08, 2022

10.26434/chemrxiv-2022-k4nbr

Analytical Chemistry

Working Paper

Highly sensitive electrochemical sensor for the detection of Shiga toxin-producing E. coli using interdigitated micro-electrodes selectively modified with a chitosan-gold nanocomposite

Luiza Wasiewska, Fernando Diaz, Han Shao, Catherine Burgess, Geraldine Duffy, Alan O'Riordan

Version undefined posted 08 March 2022

Posted

Mar 08, 2022

10.26434/chemrxiv-2022-qfj83

Energy

Working Paper

Highly Efficient Unitized Regenerative Hydrogen Peroxide Cycle Cell with Ultra-Low Overpotential for Renewable Energy Storage

Jie Yang, Ruimin Ding, Chang Liu, Shanshan Liu, Qinchao Xu, Lifang Chen, Jingchao Chen, Junfen Li, Xi Yin

Version undefined posted 08 March 2022

Posted

Mar 08, 2022

10.26434/chemrxiv-2022-9jx4k

Biological and Medicinal Chemistry

Working Paper

Virtual quasi-2D intermediates as building blocks for plausible structural models of amyloid fibrils from proteins with complex topologies: A case study of insulin

Wojciech Puławski, Wojciech Dzwolak

Version undefined posted 08 March 2022

Posted

Mar 08, 2022

10.26434/chemrxiv-2022-dsvr1

Biological and Medicinal Chemistry

Working Paper

Identification of HDAC10 Inhibitors that Modulate Autophagy in Transformed Cells

Patrik Zeyen, Yanira Zeyn, Daniel Herp, Fereshteh Mahmoudi, Talha Yesiloglu, Frank Erdmann, Matthias Schmidt, Dina Robaa, Christophe Romier, Johannes Ridinger, Corey J. Herbst-Gervasoni, David Christianson, Ina Oehme, Manfred Jung, Oliver H. Kraemer, Wolfgang Sippl

Version undefined posted 08 March 2022

Posted

Mar 08, 2022

10.26434/chemrxiv-2022-kh906-v2

Theoretical and Computational Chemistry

Working Paper

Localized Quantum Chemistry on Quantum Computers

Matthew Otten, Matthew Hermes, Riddhish Pandharkar, Yuri Alexeev, Stephen Gray, Laura Gagliardi

Version undefined posted 08 March 2022

Posted

Mar 08, 2022

10.26434/chemrxiv-2021-0nmwt-v2

Organic Chemistry

Working Paper

Synthesis and styrene copolymerization of novel fluoro, methyl, and phenoxy ring-disubstituted isobutyl phenylcyanoacrylates

Kaartikeya Gupta, Amna Farshori, Maya R. Fitzgerald, Rachel I. Lewandowski, Michael J. Mojarro, Alexis Petrauskas, Shailar K. Webber, Lucienna M. Wolf, Sara M. Rocus, William S. Schjerven, Gregory Kharas

Version undefined posted 09 March 2022

Posted

Mar 09, 2022

10.26434/chemrxiv-2022-97js6

Theoretical and Computational Chemistry

Working Paper

Modelling structural properties of cyanine dye nanotubes at coarse-grained level

Ilias Patmanidis, Paulo C. T. Souza, Selim Sami, Remco W. A. Havenith, Alex H. de Vries, Siewert J. Marrink

Version undefined posted 09 March 2022

Posted

Mar 09, 2022

10.26434/chemrxiv-2022-75w3f

Physical Chemistry

Review

Insights into chemically-fueled supramolecular polymers

Anastasiia Sharko, Dimitri Livitz, Serena De Piccoli, Kyle Bishop, Thomas Hermans

Version undefined posted 09 March 2022

Posted

Mar 09, 2022

10.26434/chemrxiv-2022-jd607

Materials Science

Working Paper

Cuban natural palygorskite nanoclays for the removal of sulfamethoxazole from aqueous solutions

Aramis Rivera, Dayaris Hernández, Livania Quiñones, Lismet Lazo, Clarance Charnay, Martha Velázquez

Version undefined posted 09 March 2022

Posted

Mar 09, 2022

10.26434/chemrxiv-2022-s2hdm

Catalysis

Working Paper

Site-selective deuteration of amino acids through dual protein catalysis

Tyler Doyon, Andrew Buller

Version undefined posted 09 March 2022

Posted

Mar 09, 2022

10.26434/chemrxiv-2022-8l577

Analytical Chemistry

Working Paper

Trace Residue Identification, Characterization and Longitudinal Monitoring of the Novel Synthetic Opioid β-U10, from Discarded Drug Paraphernalia

Henry West, John Fitzgerald, Katherine Hopkins, Michael Leeming, Matthew Di Rago, Dimitri Gerostamoulos, Nicolas Clark, Paul Dietze, Jonathan White, James Ziogas, Gavin Reid

Version undefined posted 09 March 2022

Posted

Mar 09, 2022

10.26434/chemrxiv-2022-2br4r

Physical Chemistry

Working Paper

Activation of H2O tailored by interfacial electronic states at nanoscale interface for enhanced electrocatalytic hydrogen evolution

Kun Zhang, Pan-Yue Wang, Jia-Feng Zhou, Hui Chen, Bo Peng

Version undefined posted 09 March 2022

Posted

Mar 09, 2022

10.26434/chemrxiv-2022-jc1vh

Theoretical and Computational Chemistry

Working Paper

Prediction Of QcrB Inhibition As A Measure Of Antitubercular Activity With Machine Learning Protocols.

Afreen Khan, Ketki Bhave, Sannidhi Poojary, Krishna Iyer, Santosh Nandan, Evans Coutinho

Version undefined posted 09 March 2022

Posted

Mar 09, 2022

10.26434/chemrxiv-2022-rhj07

Biological and Medicinal Chemistry

Working Paper

Discovery and heterologous expression of microginins from Microcystis aeruginosa LEGE 91341

Nádia Eusébio, Raquel Castelo-Branco, Diana Sousa, Marco Preto, Paul D'Agostino, Tobias Gulder, Pedro Leão

Version undefined posted 09 March 2022

Posted

Mar 09, 2022

10.26434/chemrxiv-2022-7bsz1

Biological and Medicinal Chemistry

Working Paper

In Silico Characterization of Essential Hypothetical Proteins from Francisella tularensis Schu S4 Strain.

Sheikh Sunzid Ahmed

Version undefined posted 09 March 2022

Posted

Mar 09, 2022

10.26434/chemrxiv-2022-mwj1g-v2

Organic Chemistry

Working Paper

N-doped Nonalternant Aromatic Belt via a Six-fold Annulative Double N-Arylation

Kenichiro Itami, Hiroki Sato, Rie Suizu, Tomoki Kato, Akiko Yagi, Yasutomo Segawa, Kunio Awaga

Version undefined posted 09 March 2022

Posted

Mar 09, 2022

10.26434/chemrxiv-2022-jqvv2

Analytical Chemistry

Working Paper

Enhanced susceptibility of SARS-CoV-2 spike RBD protein assay targeted by cellular receptors ACE2 and CD147: multivariate data analysis of multisine impedimetric response

Mateusz Brodowski, Mattia Pierpaoli, Monika Janik, Marcin Kowalski, Mateusz Ficek, Pawel Slepski, Bartosz Trzaskowski, Greg Swain, Jacek Ryl, Robert Bogdanowicz

Version undefined posted 09 March 2022

Posted

Mar 09, 2022

10.26434/chemrxiv-2022-n7gj3

Analytical Chemistry

Working Paper

Relayed Hyperpolarization for Zero-Field Nuclear Magnetic Resonance

Erik Van Dyke, James Eills, Roman Picazo-Frutos, Kirill Sheberstov, Yinan Hu, Dmitry Budker, Danila Barskiy

Version undefined posted 09 March 2022

Posted

Mar 09, 2022

10.26434/chemrxiv-2022-1njs9

Materials Science

Working Paper

Hollow Microneedle Array Fabrication with Rational Design to Prevent Skin Clogging in Transdermal Drug Delivery

Nur Unver, Gokcen Birlik Demirel, Sedat Odabas, Osman Tolga Gul

Version undefined posted 09 March 2022

Posted

Mar 09, 2022

10.26434/chemrxiv-2022-zwssl

Catalysis

Review

Transition Metal-catalyzed C-H /C-C Activation and Coupling with 1, 3-diyne

Bedadyuti Vedvyas Pati, Nitha Nahan Puthalath, Shyam Kumar Banjare, Tanmayee Nanda, Ponneri C. Ravikumar

Version undefined posted 09 March 2022

Posted

Mar 09, 2022

10.26434/chemrxiv-2022-lqjqr

Biological and Medicinal Chemistry

Review

Direct contact, dissolution and generation of reactive oxygen species: How to optimize the antibacterial effects of layered double hydroxides

Jazia Awassa, Damien Cornu, Christian Ruby, Sofiane El-Kirat Chatel

Version undefined posted 09 March 2022

Posted

Mar 09, 2022

10.26434/chemrxiv-2022-9n0tj

Analytical Chemistry

Working Paper

Development of a chiral SFC-MS/MS and reversed-phase LC-MS/MS platform for the quantitative metabolic profiling of octadecanoid oxylipins

Alessandro Quaranta, Benedikt Zöhrer, Johanna Revol-Cavalier, Kurt Benkestock, Laurence Balas, Camille Oger, Gregory S. Keyes, Åsa M. Wheelock, Thierry Durand, Jean-Marie Galano, Christopher E. Ramsden, Mats Hamberg, Craig E. Wheelock

Version undefined posted 09 March 2022

Posted

Mar 09, 2022

10.26434/chemrxiv-2022-l76sc

Biological and Medicinal Chemistry

Working Paper

A photo-responsive transmembrane anion transport relay

Toby Johnson, Amir Sadeghi-Kelishadi, Matthew Langton

Version undefined posted 09 March 2022

Posted

Mar 09, 2022

10.26434/chemrxiv-2022-zdq74

Inorganic Chemistry

Working Paper

Spontaneous Ammonia Oxidation Through Coordination Induced Bond Weakening in Molybdenum Complexes of a Dianionic Pentadentate Ligand Platform

C. Christopher Almquist, Nicole Removski, Thayalan Rajeshkumar, Benjamin Gelfand, Warren Piers, Laurent Maron

Version undefined posted 09 March 2022

Posted

Mar 09, 2022

10.26434/chemrxiv-2022-xcqq5

Catalysis

Working Paper

Discovery and Characterization of a Terpene Biosynthetic Pathway featuring a Norbornene-forming Diels-Alderase

Zuodong Sun, Cooper Jamieson, Masao Ohashi, Kendall Houk, Yi Tang

Version undefined posted 09 March 2022

Posted

Mar 09, 2022

10.26434/chemrxiv-2022-dst89

Catalysis

Working Paper

Robust Analysis of 4e− vs 6e− reduction of Nitrogen on metal surfaces and single atom alloys

Lydia Maria Tsiverioti, Lance Kavalsky, Venkatasubramanian Viswanathan

Version undefined posted 09 March 2022

Posted

Mar 09, 2022

10.26434/chemrxiv-2022-197kq

Catalysis

Working Paper

Natural product inspired chiral ligand design: Aloperine induced asymmetric hydroarylation of ketimines under Pd catalysed conditions

Xuegang Fu, Yuting Yan, Hexin Sun, Siying Li, Jianhui Huang

Version undefined posted 09 March 2022

Posted

Mar 09, 2022

10.26434/chemrxiv-2022-z90nh

Organic Chemistry

Working Paper

Alkyl Sulfoxides as Radical Precursors and Their Use in the Synthesis of Pyridine Derivatives

Demeng Xie, Yingwei Wang, Xia Zhang, Zhengyan Fu, Dawen Niu

Version undefined posted 09 March 2022

Posted

Mar 09, 2022

10.26434/chemrxiv-2022-3j8zm

Theoretical and Computational Chemistry

Working Paper

MACAW: an accessible tool for molecular embedding and inverse molecular design

Vincent Blay, Tijana Radivojevic, Jonathan E. Allen, Corey M. Hudson, Hector Garcia-Martin

Version undefined posted 09 March 2022

Posted

Mar 09, 2022

10.26434/chemrxiv-2022-x647j

Catalysis

Working Paper

Characterization of a new G-type halohydrin dehalogenase with enhanced catalytic activity

Sophie Günther, Anett Schallmey

Version undefined posted 10 March 2022

Posted

Mar 10, 2022

10.26434/chemrxiv-2022-p9rzx

Organic Chemistry

Working Paper

A Shelf Stable Fmoc Hydrazine Resin for the Synthesis of Peptide Hydrazides

Michael J. Bird, Philip E. Dawson

Version undefined posted 10 March 2022

Posted

Mar 10, 2022

10.26434/chemrxiv-2022-twsfh

Organic Chemistry

Working Paper

New Steroidal Saponins from Rhizomes of Trillium govanianum: Gram Scale Isolation and Acetylcholinesterase Inhibitory Activity Evaluation

Prithvi Pal Singh, Patil Shivprasad Suresh, Anmol -, Upendra Sharma

Version undefined posted 10 March 2022

Posted

Mar 10, 2022

10.26434/chemrxiv-2022-qxprq

Inorganic Chemistry

Working Paper

Delicate, a study of structural change in ten-coordinated La(III), Ce(III), Pr(III), Nd(III), Sm(III) and Eu(III) sulfates

Maria Storm Thomsen, Thomas Just Sørensen

Version undefined posted 10 March 2022

Posted

Mar 10, 2022

10.26434/chemrxiv-2022-45z9v

Physical Chemistry

Working Paper

The dielectric function profile across the water interface through surface-specific vibrational spectroscopy and simulations

Kuo-Yang Chiang, Takakazu Seki, Chun-Chieh Yu, Tatsuhiko Ohto, Johannes Hunger, Mischa Bonn, Yuki Nagata

Version undefined posted 10 March 2022

Posted

Mar 10, 2022

10.26434/chemrxiv-2022-wgwzj

Materials Chemistry

Working Paper

Accelerated Synthesis and Discovery of Covalent Organic Framework Photocatalysts for Hydrogen Peroxide Production

Wei Zhao, Peiyao Yan, Boyu Li, Mounib Bahri, Lunjie Liu, Xiang Zhou, Rob Clowes, Nigel D. Browning, Yue Wu, John W. Ward, Andrew I. Cooper

Version undefined posted 10 March 2022

Posted

Mar 10, 2022

10.26434/chemrxiv-2022-8ssqx

Catalysis

Review

Reactivity of Alkynes with M-C Bonds generated through C-H Activation

Shyam Kumar Banjare, Pranav Shridhar Mahulkar, Tanmayee Nanda, Bedadyuti Vedvyas Pati, Lamphiza O Najiar, Ponneri C. Ravikumar

Version undefined posted 10 March 2022

Posted

Mar 10, 2022

10.26434/chemrxiv-2022-zj62l

Energy

Working Paper

Proton and Oxide Ion Conductivity in Palmierite Oxides

Sacha Fop, James Dawson, Dylan Tawse, Matthew Skellern, Jan Skakle, Abbie Mclaughlin

Version undefined posted 10 March 2022

Posted

Mar 10, 2022

10.26434/chemrxiv-2022-58mlf

Organic Chemistry

Working Paper

Controlling One- or Two-Electron Oxidation for Selective Amine Functionalization by Alternating Current Frequency

Disni Gunasekera,, Jyoti Mahajan, Yanick Wanzi, Sachini Rodrigo, Wei Liu, Ting Tan, LONG LUO

Version undefined posted 10 March 2022

Posted

Mar 10, 2022

10.26434/chemrxiv-2022-4rkf5

Materials Chemistry

Working Paper

Intra-Lattice Inverse Charge Transfer in Bimetallic Electrocatalysts

Sahanaz Parvin, Neha Bothra, Ashwani Kumar, Maglu Mura, Dhirendra K. Chaudhary, Parasmani Rajput, Manvendra Kumar, Swapan K. Pati, Sayan Bhattacharyya

Version undefined posted 10 March 2022

Posted

Mar 10, 2022

10.26434/chemrxiv-2022-v492x

Theoretical and Computational Chemistry

Working Paper

Predicting quantum-accurate electron densities for DNA with equivariant neural networks

Alex Lee, Joshua Rackers, William Bricker

Version undefined posted 10 March 2022

Posted

Mar 10, 2022

10.26434/chemrxiv-2022-pmrg8

Theoretical and Computational Chemistry

Working Paper

The role of asymmetry on the photoisomerization of dithienylethene molecule photoswitch

Edison Salazar, Suzanne Reinink, Shirin Faraji

Version undefined posted 10 March 2022

Posted

Mar 10, 2022

10.26434/chemrxiv-2022-z1sk3

Biological and Medicinal Chemistry

Working Paper

Attomolar sensitivity microRNA detection using real-time digital microarrays

Fulya Ekiz Kanik, Iris Celebi, Derin Sevenler, Kahraman Tanriverdi, Nese Lortlar Unlu, Jane Freedman, Selim Unlu

Version undefined posted 10 March 2022

Posted

Mar 10, 2022

10.26434/chemrxiv-2022-cl1bp

Theoretical and Computational Chemistry

Working Paper

Exchange Spin Coupling in Optically Excited States

Torben Steenbock, Lawrence L.M. Rybakowski, Dominik Benner, Carmen Herrmann, Gabriel Bester

Version undefined posted 10 March 2022

Posted

Mar 10, 2022

10.26434/chemrxiv-2022-0t3fr

Catalysis

Working Paper

Solvent Dependent Activity of Candida Antarctica lipase B and its Correlation with a Regioselective Mono Aza-Michael Addition- Experimental and Molecular Dynamics Simulation Studies

Zohreh Nazarian, Seyed Shahriar Arab

Version undefined posted 10 March 2022

Posted

Mar 10, 2022

10.26434/chemrxiv-2022-2gkg4-v2

Theoretical and Computational Chemistry

Working Paper

Density Functional Theory of Water with the Machine-Learned DM21 Functional

Etienne Palos, Eleftherios Lambros, Saswata Dasgupta, Francesco Paesani

Version undefined posted 10 March 2022

Posted

Mar 10, 2022

10.26434/chemrxiv-2022-73d0t

Materials Chemistry

Working Paper

SAM (self-assembled monolayer)-based Photocatalytic Chip from Immobilized Polytriazoles

debasis samanta, P Ramar, V Raghavendra, P Murugan

Version undefined posted 10 March 2022

Posted

Mar 10, 2022

10.26434/chemrxiv-2021-f9ms4-v3

Catalysis

Working Paper

Oxide-supported carbonates reveal a unique descriptor for catalytic performance in the oxidative coupling of methane (OCM)

Huan Wang, Roman Schmack, Sergey Sokolov, Evgenii Kondratenko, Aliaksei Mazheika, Ralph Kraehnert

Version undefined posted 10 March 2022

Posted

Mar 10, 2022

10.26434/chemrxiv-2022-gxt5n

Earth, Space, and Environmental Chemistry

Working Paper

Valleriite-containing ore from Kingash deposit (Siberia, Russia): Mössbauer and X-ray photoelectron spectroscopy characterization, thermal and interfacial properties

Yuri Mikhlin, Maxim Likhatski, Alexander Romanchenko, Sergey Vorobyev, Yevgeny Tomashevich, Olga Fetisova, Oleg Bayukov, Yuriy Knyazev, Ivan Nemtsev, Sergey Karasev, Anton Karacharov, Roman Borisov

Version undefined posted 10 March 2022

Posted

Mar 10, 2022

10.26434/chemrxiv-2022-mbm7b

Polymer Science

Working Paper

Ether cleavage and chemical removal of SU-8

Jose M. Ripalda, Raquel Alvaro, María Luisa Dotor

Version undefined posted 10 March 2022

Posted

Mar 10, 2022

10.26434/chemrxiv-2022-49n7z

Organic Chemistry

Working Paper

On the potential intermediacy of PhIBr2 as a brominating agent

Jason Dutton, David Wilson, Tania _, Andrew Molino

Version undefined posted 10 March 2022

Posted

Mar 10, 2022

10.26434/chemrxiv-2022-5ztvt

Catalysis

Working Paper

Calibrating catalytic DNA nanostructures for site-selective protein modification

Jordi Keijzer, Han Zuilhof, HB Albada

Version undefined posted 10 March 2022

Posted

Mar 10, 2022

10.26434/chemrxiv-2022-kbglv

Organic Chemistry

Working Paper

Addition Coupled Electron Transfer (ACET) and Addition Coupled Electron Coupled Proton Transfer (ACPCET)

Yumiao Ma, Aqeel Hussein

Version undefined posted 10 March 2022

Posted

Mar 10, 2022

10.26434/chemrxiv-2021-qlh3r-v4

Physical Chemistry

Working Paper

Side chain interactions govern the response of polypeptide alpha-helices under mechanical stress and prevent the formation of beta-sheets

Marie Asano, Damien Sluysmans, Nicolas Willet, Colin Bonduelle, Sébastien Lecommandoux, Anne-Sophie Duwez

Version undefined posted 10 March 2022

Posted

Mar 10, 2022

10.26434/chemrxiv-2022-1tmlj

Catalysis

Working Paper

Ni/Photoredox Dual Catalysis Sulfone Compounds Synthesised with Carbon Nitride as the Semiheterogeneous Photocatalyst

Yang Liu, Joost Berkhong

Version undefined posted 10 March 2022

Posted

Mar 10, 2022

10.26434/chemrxiv-2021-qhvq1-v2

Theoretical and Computational Chemistry

Working Paper

A fast polarizable water model for atomistic simulations.

Yeyue Xiong, Saeed Izadi, Alexey Onufriev

Version undefined posted 11 March 2022

Posted

Mar 11, 2022

10.26434/chemrxiv-2022-v80r5

Chemical Engineering and Industrial Chemistry

Working Paper

Optimization of pressure-vacuum swing adsorption processes for nitrogen rejection from natural gas streams using a nitrogen selective metal organic framework

Nicholas Wilkins, Kasturi Nagesh Pai, Arvind Rajendran

Version undefined posted 11 March 2022

Posted

Mar 11, 2022

10.26434/chemrxiv-2022-3pfpl

Organic Chemistry

Working Paper

Synthesis and styrene copolymerization of novel dibromo and dichloro ring-disubstituted isobutyl phenylcyanoacrylates

Daniah H. Ibrahim, Chris J. Lee, Daniel N. Madock, Marcin Marciniak, Miguel A. Montero, Juan Orozco, Viany Ortiz, Mica C. Robles, Sara Rocus, William Schjerven, Gregory B. Kharas

Version undefined posted 11 March 2022

Posted

Mar 11, 2022

10.26434/chemrxiv-2022-wsl29

Analytical Chemistry

Working Paper

Evaporation and molecular beam scattering from a flat liquid jet

Chin Lee, Marvin Pohl, Isaac Ramphal, Walt Yang, Bernd Winter, Bernd Abel, Daniel Neumark

Version undefined posted 11 March 2022

Posted

Mar 11, 2022

10.26434/chemrxiv-2022-fxnxv

Physical Chemistry

Working Paper

Unexpected Fluorescent Behavior of Maleimide Based Zwitterionic Molecule: Aggregation Induced Emission

Dr. Ishita Mukherjee

Version undefined posted 11 March 2022

Posted

Mar 11, 2022

10.26434/chemrxiv-2022-7nns6

Analytical Chemistry

Working Paper

Operando acoustic analysis: a valuable method for investigating reaction mechanisms in mechanochemistry

César Leroy, Sébastien Mittelette, Gautier Félix, Nicolas Fabregue, Jessica Špačková, Philippe Gaveau, Thomas-Xavier Métro, Danielle Laurencin

Version undefined posted 11 March 2022

Posted

Mar 11, 2022

10.26434/chemrxiv-2022-zbnks

Theoretical and Computational Chemistry

Working Paper

Do Double Hybrid Functionals Benefit from Regularization in the PT2 term? Observations from an Extensive Benchmark

Golokesh Santra, Jan M.L. Martin

Version undefined posted 11 March 2022

Posted

Mar 11, 2022

10.26434/chemrxiv-2022-1bcqc

Physical Chemistry

Working Paper

Solution aggregation of two carbamazepine co-crystal systems as indication of nucleation pathways

Yichun Shen, Katharina Edkins

Version undefined posted 11 March 2022

Posted

Mar 11, 2022

10.26434/chemrxiv-2022-pjgw1

Chemical Engineering and Industrial Chemistry

Working Paper

Potentialities and Limitations of Machine Learning to Solve Mixing Problems: A Case Study

Thomas Lynn, Julio Ottino, Richard Lueptow, Paul Umbanhowar

Version undefined posted 11 March 2022

Posted

Mar 11, 2022

10.26434/chemrxiv-2022-7n7ht

Catalysis

Review

Ensemble representation of catalytic interfaces: soloists, orchestras, and everything in-between

Robert H. Lavroff, Harry W.T. Morgan, Zisheng Zhang, Patricia Poths, Anastassia N. Alexandrova

Version undefined posted 11 March 2022

Posted

Mar 11, 2022

10.26434/chemrxiv-2022-fcg6q

Catalysis

Working Paper

Diversification of Amidyl Radical Intermediates Derived from C–H Aminopyridylation

Asim Maity, Pritam Roychowdhury, Roberto Herrera, David Powers

Version undefined posted 11 March 2022

Posted

Mar 11, 2022

10.26434/chemrxiv-2022-868tg-v2

Organic Chemistry

Working Paper

Formal Pericyclic-Coupled Electron Transfer: I. Stepwise Formal Diels-Alder Cycloaddition Enabled by Addition-Coupled Electron Transfer

Yumiao Ma, Aqeel A. Husssein

Version undefined posted 11 March 2022

Posted

Mar 11, 2022

10.26434/chemrxiv-2022-zt155-v3

Physical Chemistry

Working Paper

Electron correlation and vibrational effects in predictions of paramagnetic NMR shifts

Aleksander Jaworski, Niklas Hedin

Version undefined posted 11 March 2022

Posted

Mar 11, 2022

10.26434/chemrxiv-2022-f2n3t

Chemical Engineering and Industrial Chemistry

Working Paper

General mechanism and mitigation for strong adhesion of frozen oil sands on solid substrates

Qimeng Yang, Nikoo Moradpour, Jae Bem You, Dehui Wang, Boran Tian, Shaofeng Sun, Qi Liu, Xu Deng, Dan Daniel, Xuehua Zhang

Version undefined posted 11 March 2022

Posted

Mar 11, 2022

10.26434/chemrxiv-2022-pvwjn

Nanoscience

Working Paper

HADOKEN: An Open-Source Software Package for Predicting Electron Confinement Effects in Various Nanowire Geometries and Configurations

Bryan Wong, Cameron Chevalier

Version undefined posted 11 March 2022

Posted

Mar 11, 2022

10.26434/chemrxiv-2022-jtchd-v2

Theoretical and Computational Chemistry

Working Paper

The performance of ensemble-based free energy protocols in computing binding affinities to ROS1 kinase

Shunzhou Wan, Agastya P. Bhati, David W. Wright, Alexander D. Wade, Gary Tresadern, Herman van Vlijmen, Peter V. Coveney

Version undefined posted 14 March 2022

Posted

Mar 14, 2022

10.26434/chemrxiv-2022-cz4l5

Physical Chemistry

Working Paper

Water Structure at the Hydrophobic Droplet Surface Revealed by Vibrational Sum Frequency Scattering using Isotopic Dilution

Saranya Pullanchery, Sergey Kulik, Sylvie Roke

Version undefined posted 14 March 2022

Posted

Mar 14, 2022

10.26434/chemrxiv-2022-cpfwx

Materials Chemistry

Working Paper

Cubic or not cubic? The short-range order of tin halide perovskites

Lorenzo Malavasi, Marta Morana, Mauro Coduri, Rossella Chiara, Carlotta Giacobbe, Eleanor Lawrence Bright

Version undefined posted 14 March 2022

Posted

Mar 14, 2022

10.26434/chemrxiv-2022-3l933

Catalysis

Working Paper

Organosuperbase Catalyzed 1,1-Diboration of Alkynes

Son Hoai Doan, Nhan Nu Hong Ton, Binh Khanh Mai, Thanh Vinh Nguyen

Version undefined posted 14 March 2022

Posted

Mar 14, 2022

10.26434/chemrxiv-2022-9jqdm

Catalysis

Working Paper

Transient host-guest complexation to control catalytic activity

Michelle van der Helm, Guotai Li, Muhamad Hartono, Rienk Eelkema

Version undefined posted 14 March 2022

Posted

Mar 14, 2022

10.26434/chemrxiv-2022-bw4s8

Biological and Medicinal Chemistry

Working Paper

Phytochemicals based therapeutic approaches for Breast cancer targeting: Molecular docking study

Arpana Parihar, Nidhi Puranik, Rekha Khandia, Raju Khan

Version undefined posted 14 March 2022

Posted

Mar 14, 2022

10.26434/chemrxiv-2022-k7gs1

Organic Chemistry

Working Paper

Novel non-canonical strigolactone analogs highlight selectivity for stimulating germination in two Phelipanche ramosa populations

Suzanne Daignan Fornier, Alexandre de Saint Germain, Pascal Retailleau, Jean-Paul Pillot, Quentin Taulera, Lucile Andna, Laurence Miesch, Soizic Rochange, Jean-Bernard Pouvreau, François-Didier Boyer

Version undefined posted 14 March 2022

Posted

Mar 14, 2022

10.26434/chemrxiv-2022-2tk8x

Organic Chemistry

Working Paper

Gold(III) Chloride─tert-Butyl Cyanide Catalyzed Glycosidations with O-Glycosyl Trihaloacetimidates

Tianlu Li, Tong Li, Yue Yang, Haoru Zhuang, Fengshan Wang, Hongxiang Lou, Richard Schmidt, Peng Peng

Version undefined posted 14 March 2022

Posted

Mar 14, 2022

10.26434/chemrxiv-2022-tv6ds

Physical Chemistry

Working Paper

Hydrogen Bond Redistribution Effects in Mixtures of Protic Ionic Liquids Sharing the Same Cation: Nonideal Mixing with Large Negative Mixing Enthalpies

Benjamin Golub, Daniel Ondo, Viviane Overbeck, Ralf Ludwig, Dietmar Paschek

Version undefined posted 14 March 2022

Posted

Mar 14, 2022

10.26434/chemrxiv-2022-w2x2w

Inorganic Chemistry

Working Paper

Telltale Diamagnetism at 50 K of a Coordination Polymer System

Jun He, Xinhe Ye, Zhiqing Liu, Liangming Tang, Jieying Hu, Zhengtao XU

Version undefined posted 14 March 2022

Posted

Mar 14, 2022

10.26434/chemrxiv-2022-mld88-v2

Inorganic Chemistry

Working Paper

Electrostatic Contributions to the Stability of an End-on Cupric Superoxide

Alexander B. Weberg, Samuel P. McCollom, Ryan P. Murphy, Neil C. Tomson

Version undefined posted 14 March 2022

Posted

Mar 14, 2022

10.26434/chemrxiv-2022-lcb1w

Theoretical and Computational Chemistry

Working Paper

Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient

Juejie Yang, Zheng Pei, Erick Calderon Leon, Carly Wickizer, Binbin Weng, Yuezhi Mao, Qi Ou, YIhan Shao

Version undefined posted 14 March 2022

Posted

Mar 14, 2022

10.26434/chemrxiv-2021-lf5m2-v2

Physical Chemistry

Working Paper

ASpecD: A Modular Framework for the Analysis of Spectroscopic Data Focussing on Reproducibility and Good Scientific Practice

Jara Popp, Till Biskup

Version undefined posted 14 March 2022

Posted

Mar 14, 2022

10.26434/chemrxiv-2021-6jt1l-v4

Organic Chemistry

Working Paper

Photoreactivity of donor-acceptor stilbene complexes in a macrocyclic host

Christopher Eckdahl, Carrie Ou, Suyog Padgaonkar, Mark Hersam, Emily Weiss, Julia Kalow

Version undefined posted 14 March 2022

Posted

Mar 14, 2022

10.26434/chemrxiv-2022-hwsl7-v2

Physical Chemistry

Working Paper

The Behavior of Methane-Water Mixtures Under Elevated Pressures Using Many-Body Potentials

Victor Naden Robinson, Raja Ghosh, Colin K. Egan, Marc Riera, Christopher Knight, Francesco Paesani, Ali Hassanali

Version undefined posted 14 March 2022

Posted

Mar 14, 2022

10.26434/chemrxiv-2022-sk6r0-v2

Materials Chemistry

Working Paper

Understanding and Utilizing Reactive Oxygen Reservoirs in Atomic Layer Deposition of Metal Oxides with Ozone

Joel Schneider, Camila de Paula, Nathaniel Richey, Jon Baker, Solomon Oyakhire, Stacey Bent

Version undefined posted 14 March 2022

Posted

Mar 14, 2022

10.26434/chemrxiv-2022-h2p8b

Theoretical and Computational Chemistry

Working Paper

Sequence and structure conservation analysis of the key coronavirus proteins supports the feasibility of discovering broad-spectrum antiviral medications.

Cleber Melo-Filho, Tesia Bobrowski, Holli-Joi Martin, Zoe Sessions, Konstantin Popov, Nathaniel Moorman, Ralph Baric, Eugene Muratov, Alexander Tropsha

Version undefined posted 14 March 2022

Posted

Mar 14, 2022

10.26434/chemrxiv-2022-zg88d

Biological and Medicinal Chemistry

Working Paper

Biosynthesis of the unusual carbon skeleton of nocuolin A

Teresa Martins, Nathaniel Glasser, Duncan Kountz, Paulo Oliveira, Emily Balskus, Pedro Leão

Version undefined posted 14 March 2022

Posted

Mar 14, 2022

10.26434/chemrxiv-2022-jv5n7

Catalysis

Working Paper

Structural and Bioelectrochemical Elucidation of Direct Electron Transfer-type Membrane-bound Fructose Dehydrogenase

Yohei Suzuki, Fumiaki Makino, Tomoko Miyata, Hideaki Tanaka, Keiichi Namba, Kenji Kano, Keisei Sowa, Yuki Kitazumi, Osamu Shirai

Version undefined posted 14 March 2022

Posted

Mar 14, 2022

10.26434/chemrxiv-2022-d7hl9

Catalysis

Working Paper

Pendent trifluoroethanol reveals solvation dependent mechanisms of electrocatalytic CO2 reduction by rhenium(I) bipyridine fac-tricarbonyl

Bradley Brennon, Danh Ngo, Wesley Kramer

Version undefined posted 14 March 2022

Posted

Mar 14, 2022

10.26434/chemrxiv-2022-480fn

Earth, Space, and Environmental Chemistry

Working Paper

Anaerobic defluorination of chlorine-substituted per- and polyfluorinated carboxylic acids triggered by microbial dechlorination

Bosen Jin, Shun Che, Jinyu Gao, Yaochun Yu, Jinyong Liu, Yujie Men

Version undefined posted 14 March 2022

Posted

Mar 14, 2022

10.26434/chemrxiv-2022-44rx6

Materials Chemistry

Working Paper

Fabrication of Boehmite Nanofiber Aerogels by a Phosphate Gelation Process for Optical Applications

Gen Hayase, Keita Yamazaki, Tetsuya Kodaira

Version undefined posted 14 March 2022

Posted

Mar 14, 2022

10.26434/chemrxiv-2022-vs1t1

Organic Chemistry

Working Paper

Transition-Metal-Like Catalysis with Tetraalkoxydibo-ron(4)/Isonicotinate Enabled an Efficient Broad-Scope [3+2] Cycloaddition of Cyclopropanes and Alkenes

Zhengfei Ding, Zhi Liu, Zhijun Wang, Tao Yu, Ming Xu, Jingru Wen, Kaiyan Yang, Hailong Zhang, Liang Xu, Pengfei Li

Version undefined posted 14 March 2022

Posted

Mar 14, 2022

10.26434/chemrxiv-2022-bcs9h

Nanoscience

Working Paper

Photochemical approach for multiplexed biofunctionalisation of GaAs

Bárbara Santos Gomes, Francesco Masia

Version undefined posted 15 March 2022

Posted

Mar 15, 2022

10.26434/chemrxiv-2022-mhz5t

Organic Chemistry

Working Paper

Synthesis and styrene copolymerization of novel difluoro and chlorofluoro ring-disubstituted isobutyl phenylcyanoacrylates

Christopher D. Ahlers, Aisha A. Ahmed, Umamah Alam, Alima A. Sajwani, Megan V. Salloum, Makayla A. Schneider, Heysel M. Serra, Richard C. Tanawath, Gabriella L. Triolo, Marisol Velazquez, Sara Rocus, William Schjerven, Gregory Kharas

Version undefined posted 15 March 2022

Posted

Mar 15, 2022

10.26434/chemrxiv-2022-2ljhn

Materials Chemistry

Working Paper

Polyelectrolyte Complex-Covalent Interpenetrating Polymer Network Hydrogels

Defu Li, Tobias Göckler, Ute Schepers, Samanvaya Srivastava

Version undefined posted 15 March 2022

Posted

Mar 15, 2022

10.26434/chemrxiv-2022-b73xh

Inorganic Chemistry

Working Paper

Guest-responsive thermal expansion in the Zr-porphyrin metal-organic framework PCN-222

Hanna L. B. Boström, Sebastian Bette, Sebastian T. Emmerling, Maxwell W. Terban, Bettina V. Lotsch

Version undefined posted 15 March 2022

Posted

Mar 15, 2022

10.26434/chemrxiv-2022-tlpvt

Inorganic Chemistry

Working Paper

Synthesis and structural properties of a 2D Zn(II) dodecahydroxy-closo-dodecaborate coordination polymer

Austin Ready, Shona Becwar, Dahee Jung, Emily Schueller, Kierstyn Anderson, Rebecca Kubena, Ram Seshadri, Bradley Chmelka, Alexander Spokoyny

Version undefined posted 15 March 2022

Posted

Mar 15, 2022

10.26434/chemrxiv-2022-njzlw

Catalysis

Working Paper

A General and Modular Access to Enantioenriched α Trifluoromethyl Ketones via Nickel-Catalyzed Reductive Cross-Coupling

Liang-An Chen, Dengkai Lin, Yongzhi Chen, Zhan Dong, Pan Pei, Haiting Ji, Lanzhu Tai

Version undefined posted 15 March 2022

Posted

Mar 15, 2022

10.26434/chemrxiv-2022-ghw8h

Biological and Medicinal Chemistry

Working Paper

Red Orange and Bitter Orange IntegroPectin: Structure and Main Functional Compounds

Antonino Scurria, Marzia Sciortino, Ana Rosa Garcia, Mario Pagliaro, Giuseppe Avellone, Alexandra Fodalgo, Lorenzo Albanese, Francesco Meneguzzo, Rosaria Ciriminna, Laura Ilharco

Version undefined posted 15 March 2022

Posted

Mar 15, 2022

10.26434/chemrxiv-2022-hwvcp

Materials Science

Working Paper

Machine Learning Optimization of Lignin Properties in Green Biorefineries

Joakim Löfgren, Dmitry Tarasov, Taru Koitto, Patrick Rinke, Mikhail Balakshin, Milica Todorović

Version undefined posted 15 March 2022

Posted

Mar 15, 2022

10.26434/chemrxiv-2021-6r888-v3

Physical Chemistry

Working Paper

H-atom Abstraction Reactivity through the Lens of Asynchronicity and Frustration with their Counter-Acting Effects on Barriers

Mauricio Maldonado-Domínguez, Martin Srnec

Version undefined posted 15 March 2022

Posted

Mar 15, 2022

10.26434/chemrxiv-2022-k6l4p

Organic Chemistry

Working Paper

Enantioselective Au(I)/Au(III) Redox Catalysis Enabled by Rationally Designed Chiral (P,N)-Ligands

Chetan C. Chintawar, Vivek W. Bhoyare, Manoj V. Mane, Nitin T. Patil

Version undefined posted 15 March 2022

Posted

Mar 15, 2022

10.26434/chemrxiv-2022-t6xn1

Physical Chemistry

Working Paper

Quantum Interference Controlled Spin-Polarized Electron Transmission in Graphene Nanoribbons

Shahjad Ali, Ashima Bajaj, Md. Ehesan Ali

Version undefined posted 15 March 2022

Posted

Mar 15, 2022

10.26434/chemrxiv-2022-1wm97

Nanoscience

Working Paper

Post-Synthesis Boron Doping of Silicon Quantum Dots via Hydrosilsesquioxane-Capped Thermal Diffusion

Sarah Milliken, I Teng Cheong, Kai Cui, Jonathan Veinot

Version undefined posted 15 March 2022

Posted

Mar 15, 2022

10.26434/chemrxiv-2022-38v1l

Energy

Working Paper

Lithium-Ion Battery Degradation: Measuring Rapid Loss of Active Silicon in Silicon-Graphite Composite Electrodes

Niall Kirkaldy, Mohammad Amin Samieian, Gregory J. Offer, Monica Marinescu, Yatish Patel

Version undefined posted 15 March 2022

Posted

Mar 15, 2022

10.26434/chemrxiv-2022-j2rnd

Theoretical and Computational Chemistry

Working Paper

Temperature Extrapolation of Molecular Dynamics Simulations of Complex Chemistry to Microsecond Timescales using Kinetic Models: Applications to Hydrocarbon Pyrolysis

Vincent Dufour-Decieux, Brandi Ransom, Rodrigo Freitas, Jose Blanchet, Evan Reed

Version undefined posted 15 March 2022

Posted

Mar 15, 2022

10.26434/chemrxiv-2022-0m66l

Inorganic Chemistry

Working Paper

AI-based inverse design for electrochemically controlled microscopic gradients of O2 and H2O2

Yi Chen, Jingyu Wang, Ben Hoar, Shengtao Lu, Xun Guan, Chong Liu

Version undefined posted 15 March 2022

Posted

Mar 15, 2022

10.26434/chemrxiv-2022-0kw6c-v2

Materials Chemistry

Working Paper

Self-Standing Covalent Organic Framework Membranes for H2/CO2 Separation

Qianrong Fang, Baoju Li, Zitao Wang, Zhuangzhuang Gao, Jinquan Suo, Ming Xue, Yushan Yan, Valentin Valtchev, Shilun Qiu

Version undefined posted 15 March 2022

Posted

Mar 15, 2022

10.26434/chemrxiv-2022-kxjz7

Organic Chemistry

Working Paper

Straightforward access to multifunctional pi-conjugated P-heterocycles

Thomas Delouche, Elsa Caytan, Marie Cordier, Thierry Roisnel, Grégory Taupier, Yann Molard, Nicolas Vanthuyne, Boris Le Guennic, Muriel Hissler, Denis Jacquemin, Pierre-Antoine Bouit

Version undefined posted 15 March 2022

Posted

Mar 15, 2022

10.26434/chemrxiv-2022-69z8f

Organic Chemistry

Working Paper

Mechanistic basis for the Iridium-Catalyzed Enantioselective Al-lylation of Alkenyl Boronates

Colton Davis, Joseph Ready

Version undefined posted 15 March 2022

Posted

Mar 15, 2022

10.26434/chemrxiv-2022-k831h

Organic Chemistry

Working Paper

Autocatalytic Double sigma-Bond C(sp2)–N Transamination Metathesis Reaction

Volker Klein, Florian Schuster, Svetlana Tsogoeva

Version undefined posted 15 March 2022

Posted

Mar 15, 2022

10.26434/chemrxiv-2022-m6k1v

Analytical Chemistry

Working Paper

Determination of Optical Density (OD) of Oligodeoxynucleotide from HPLC Peak Area

Komal Chillar, Yipeng Yin, Dhananjani Eriyagama, Shiyue Fang

Version undefined posted 15 March 2022

Posted

Mar 15, 2022

10.26434/chemrxiv-2022-hdqzr

Earth, Space, and Environmental Chemistry

Working Paper

Triple-element stable isotope analysis of chloromethane emitted and degraded by royal fern and club moss

S. Christoph Hartmann, Frank Keppler, Markus Greule, Rebekka Lauer, Axel Horst

Version undefined posted 15 March 2022

Posted

Mar 15, 2022

10.26434/chemrxiv-2022-kfrqn

Materials Chemistry

Working Paper

Reversible Pressure-Magnetic Modulation in a Tetrathiafulva-lene-Based Dyad Piezochromic Dysprosium Single-Molecule Magnet

Fabrice Pointillart, Jessica Flores Gonzalez, Haiet Douib, Vincent Montigaud, Charles McMonagle, Boris Le Guennic, Olivier Cador, Dawid Pinkowicz, Michael Probert

Version undefined posted 15 March 2022

Posted

Mar 15, 2022

10.26434/chemrxiv-2022-sffw1

Materials Chemistry

Working Paper

Selective and Reversible Polysulfide-macrocycle Binding at Modified Membranes Suppress Shuttling in Lithium Sulfur Batteries

Christopher Benson, Yi Cui, Wei Guo, Wei Zhao, Jonathan Karty, Likun Zhu, Yongzhu Fu, Amar Flood

Version undefined posted 15 March 2022

Posted

Mar 15, 2022

10.26434/chemrxiv-2022-4glgt

Theoretical and Computational Chemistry

Working Paper

Multi-Reference Approach to Normal and Resonant Auger Spectra Based on the One-Center Approximation

Bruno N. C. Tenorio, Torben Arne Voss, Sergey I. Bokarev, Piero Decleva, Sonia Coriani

Version undefined posted 15 March 2022

Posted

Mar 15, 2022

10.26434/chemrxiv-2022-cz4fr

Biological and Medicinal Chemistry

Working Paper

Proteomic Characterization of Phagocytic Primary Human Monocyte-Derived Macrophages

Regan Volk, José Montaño, Sara Warrington, Katherine Hofmann, Balyn Zaro

Version undefined posted 15 March 2022

Posted

Mar 15, 2022

10.26434/chemrxiv-2022-3h74c

Theoretical and Computational Chemistry

Review

Spin-Flip TDDFT for Photochemistry

John Herbert, Aniket Mandal

Version undefined posted 16 March 2022

Posted

Mar 16, 2022

10.26434/chemrxiv-2022-gj75d

Physical Chemistry

Working Paper

Weak Dewar bond modulates protonated azaindole photodynamics

Ritam Mansour, Saikat Mukherjee, Max Pinheiro Jr, Jennifer A. Noble, Christophe Jouvet, Mario BARBATTI

Version undefined posted 16 March 2022

Posted

Mar 16, 2022

10.26434/chemrxiv-2022-nx4n1

Organometallic Chemistry

Working Paper

Synthesis, Structure and Thermal Properties of Volatile Indium and Gallium Triazenides

Nathan J. O'Brien, Rouzbeh Samii, Sydney Buttera, Vadim Kessler

Version undefined posted 16 March 2022

Posted

Mar 16, 2022

10.26434/chemrxiv-2022-x0lcf

Biological and Medicinal Chemistry

Working Paper

Bioisostere Effects on the EPSA of Common Permeability-Limiting Groups

Andrew Ecker, Dorothy Levorse, Daniel Victor, Matthew Mitcheltree

Version undefined posted 16 March 2022

Posted

Mar 16, 2022

10.26434/chemrxiv-2022-0835v

Organic Chemistry

Working Paper

Nickel-Catalyzed Diversification of Phosphine Ligands by Formal Substitution at Phosphorus

Sven Roediger, Sebastian Leutenegger, Bill Morandi

Version undefined posted 16 March 2022

Posted

Mar 16, 2022

10.26434/chemrxiv-2022-05nl8

Organic Chemistry

Working Paper

Silver-Catalyzed [4+3] Cycloaddition of 1,3-Dienes with Vinyl-N-triftosylhydrazones: A Practical Approach to 1,4-Cycloheptadienes

Shaopeng Liu, Zhaohong Liu, Huricha Bai, Shuang Li, Zanoni Giuseppe, xihe bi

Version undefined posted 16 March 2022

Posted

Mar 16, 2022

10.26434/chemrxiv-2022-2bt1d

Energy

Working Paper

Towards a Mechanistic Model of Solid-Electrolyte Interphase Formation and Evolution in Lithium-ion Batteries

Evan Walter Clark Spotte-Smith, Ronald L Kam, Daniel Barter, Xiaowei Xie, Tingzheng Hou, Shyam Dwaraknath, Samuel M Blau, Kristin Aslaug Persson

Version undefined posted 16 March 2022

Posted

Mar 16, 2022

10.26434/chemrxiv-2022-n236n-v3

Theoretical and Computational Chemistry

Working Paper

Investigating the Nanostructure of the Stratum Corneum Lipid Matrix: A Combined Neutron Diffraction & Molecular Dynamics Simulations Approach

Yogesh Badhe, Thomas Schmitt, Rakesh Gupta, Beena Rai, Reinhard H H Neubert

Version undefined posted 16 March 2022

Posted

Mar 16, 2022

10.26434/chemrxiv-2022-73wjn

Inorganic Chemistry

Review

Coordination/Metal–Organic Cages Inside Out

Tomoki Tateishi, Masahiko Yoshimura, Shun Tokuda, Fuyuki Matsuda, Daishi Fujita, Shuhei Furukawa

Version undefined posted 16 March 2022

Posted

Mar 16, 2022

10.26434/chemrxiv-2022-h590n

Biological and Medicinal Chemistry

Working Paper

Design of a potent, selective and brain penetrant inhibitor of Wnt-deactivating enzyme Notum by optimization of a crystallographic fragment hit

Nicky Willis, William Mahy, James Sipthorp, Yuguang Zhao, Hannah Woodward, Benjamin Atkinson, Elliott Bayle, Fredrik Svensson, Sarah Frew, Fiona Jeganathan, Amy Monaghan, Stefano Benvegnu, Sarah Jolly, Luca Vecchia, Reinis Ruza, Svend Kjaer, Steven Howell, Ambrosius Snidjers, Magda Bictash, Patricia Salinas, Jean-Paul Vincent, Yvonne Jones, Paul Whiting, Paul Fish

Version undefined posted 16 March 2022

Posted

Mar 16, 2022

10.26434/chemrxiv-2022-f05w8

Inorganic Chemistry

Working Paper

Redox Controlled Chalcogen Bonding for Switchable Anion Recognition and Sensing

Robert Hein, Andrew Docker, Jason J. Davis, Paul D. Beer

Version undefined posted 16 March 2022

Posted

Mar 16, 2022

10.26434/chemrxiv-2022-lwrbb

Materials Science

Working Paper

Chloro-silane vapor assisted in-plane delamination of liquid metal films for unconventional heterogeneous wettability

Kazi Zihan Hossain, Momena Monwar, M. Rashed Khan

Version undefined posted 16 March 2022

Posted

Mar 16, 2022

10.26434/chemrxiv-2022-x0jml

Physical Chemistry

Working Paper

Directed evolution of a bright variant of mCherry: Suppression of non-radiative decay by fluorescence lifetime selections

Srijit Mukherjee, Premashis Manna, Sheng-Ting Hung, Felix Vietmeyer, Pia Friis, Amy Palmer, Ralph Jimenez

Version undefined posted 16 March 2022

Posted

Mar 16, 2022

10.26434/chemrxiv-2022-v3t03

Nanoscience

Working Paper

Isothermal self-assembly of multicomponent and evolutive DNA nanostructures

Caroline Rossi-Gendron, Farah El Fakih, Koyomi Nakazawa, Léa Chocron, Masayuki Endo, Hiroshi Sugiyama, Mathieu Morel, Sergii Rudiuk, Damien Baigl

Version undefined posted 16 March 2022

Posted

Mar 16, 2022

10.26434/chemrxiv-2022-12jqs

Organic Chemistry

Working Paper

An Environmentally Responsible and Cost-effective Synthesis of the Antimalarial Drug Pyronaridine

Joseph R. A. Kincaid, Rahul D. Kavthe, Juan C. Caravez, Balaram S. Takale, Ruchita R. Thakore, Bruce H. Lipshutz

Version undefined posted 16 March 2022

Posted

Mar 16, 2022

10.26434/chemrxiv-2022-d3spd

Agriculture and Food Chemistry

Review

Phytochemistry, Biological Activities, Therapeutic Potential, and Socio-economic Value of Caper (Capparis spinosa L.)

Ayoub Kdimy, Meryem El Yadini, Abdelkarim Guaâdaoui, Ilhame Bourais, Souad El Hajjaji, Hoang Le

Version undefined posted 16 March 2022

Posted

Mar 16, 2022

10.26434/chemrxiv-2022-ph8qc

Organometallic Chemistry

Working Paper

Dynamic Au–C σ-Bonds Leading to an Efficient Synthesis of [n]Cycloparaphenylenes (n = 9 – 15) by a Self-Assembly

Yohei Tanji, Yusuke Yoshigoe, Shinichi Saito, Kohtaro Osakada, Eiichi Kayahara, Shigeru Yamago, Yoshitaka Tsuchido, Hidetoshi Kawai

Version undefined posted 16 March 2022

Posted

Mar 16, 2022

10.26434/chemrxiv-2021-v89w1-v3

Analytical Chemistry

Working Paper

Technical Note: Rayleigh Scattering of Sulfur Hexafluoride at 1.066 Microns

Manish Gupta, Michael Sullivan

Version undefined posted 16 March 2022

Posted

Mar 16, 2022

10.26434/chemrxiv-2022-78g87

Inorganic Chemistry

Working Paper

Electrosteric Stabilization of End-on Cupric Superoxide Complexes

Alexander B. Weberg, Samuel P. McCollom, Neil C. Tomson

Version undefined posted 16 March 2022

Posted

Mar 16, 2022

10.26434/chemrxiv-2022-63pfg

Analytical Chemistry

Working Paper

Second-Derivative-Based Background Drift Removal for Tonic Dopamine Measurement in Fast-Scan Cyclic Voltammetry

Seongtak Kang, Jeongrak Park, Yunho Jeong, Yong-Seok Oh, Ji-Woong Choi

Version undefined posted 16 March 2022

Posted

Mar 16, 2022

10.26434/chemrxiv-2022-fthql

Energy

Working Paper

Cost and performance targets for fully electrochemical ammonia production under flexible operation

Nikifar Lazouski, Aditya Limaye, Abhishek Bose, Michal L Gala, Karthish Manthiram, Dharik Mallapragada

Version undefined posted 16 March 2022

Posted

Mar 16, 2022

10.26434/chemrxiv-2022-s60mx

Theoretical and Computational Chemistry

Working Paper

Noncovalently bound excited-state dimers: a perspective on current time-dependent Density Functional Theory approaches applied to aromatic excimer models

Amy Hancock, Lars Goerigk

Version undefined posted 16 March 2022

Posted

Mar 16, 2022

10.26434/chemrxiv-2022-86pdc

Inorganic Chemistry

Working Paper

Dynamic lanthanides exchange between quadruple-stranded cages: effect of ionic radius differences on kinetics and thermodynamics

Marzio Rancan, Maria Rando, Luigi Bosi, Alice Carlotto, Roberta Seraglia, Jacopo Tessarolo, Silvia Carlotto, Guido H. Clever, Lidia Armelao

Version undefined posted 16 March 2022

Posted

Mar 16, 2022

10.26434/chemrxiv-2022-x173q

Materials Chemistry

Working Paper

Universal control of protons concentration using electrochemically generated acid compatible with miniaturization

Janwa EL MAISS, Divya BALAKRISHNAN, César Pascual García

Version undefined posted 16 March 2022

Posted

Mar 16, 2022

10.26434/chemrxiv-2022-z65fz-v2

Nanoscience

Working Paper

Optical Spectra of Plasmon--Exciton Core--Shell Nanoparticles: A Heuristic Quantum Approach

Felix Stete, Wouter Koopman, Carsten Henkel, Oliver Benson, Günther Kewes, Matias Bargheer

Version undefined posted 17 March 2022

Posted

Mar 17, 2022

10.26434/chemrxiv-2022-r6qc2

Biological and Medicinal Chemistry

Working Paper

Antibodies directed against GalNAc- and GlcNAc-O-Tyrosine posttranslational modifications – a new tool for glycoproteomic detection

Sandra Behren, Manuel Schorlemer, Gudula Schmidt, Klaus Aktories, Ulrika Westerlind

Version undefined posted 17 March 2022

Posted

Mar 17, 2022

10.26434/chemrxiv-2022-3sc2g

Theoretical and Computational Chemistry

Working Paper

State-specific solvation for restricted active space spin-flip (RAS-SF) wave functions based on the polarizable continuum formalism

Bushra Alam, Hanjie Jiang, Paul Zimmerman, John Herbert

Version undefined posted 17 March 2022

Posted

Mar 17, 2022

10.26434/chemrxiv-2022-xkxc6

Organic Chemistry

Working Paper

Nonacethrene Unchained: A Cascade to Chiral Contorted Conjugated Hydrocarbon with Two sp3-Defects

Daniel Čavlović, Daniel Häussinger, Olivier Blacque, Prince Ravat, Michal Juríček

Version undefined posted 17 March 2022

Posted

Mar 17, 2022

10.26434/chemrxiv-2022-p6kp9

Physical Chemistry

Working Paper

The Effect of Particle Size and Composition on the Optical and Electronic Properties of CdO and CdS Rocksalt Nanoparticles

Martijn Zwijnenburg

Version undefined posted 17 March 2022

Posted

Mar 17, 2022

10.26434/chemrxiv-2022-q98mf

Organic Chemistry

Working Paper

Visible-Light-Promoted Nickel-Catalyzed Cross-Coupling of Al-kyltitanium Alkoxides with Aryl and Alkenyl Halides

Andrei Leushukou, Anastasiya Krech, Alaksiej Hurski

Version undefined posted 17 March 2022

Posted

Mar 17, 2022

10.26434/chemrxiv-2022-k808c

Theoretical and Computational Chemistry

Working Paper

Four-dimensional spacetime atomistic artificial intelligence models

Fuchun Ge, Lina Zhang, Arif Ullah, Pavlo O. Dral

Version undefined posted 17 March 2022

Posted

Mar 17, 2022

10.26434/chemrxiv-2022-qf75v

Physical Chemistry

Working Paper

In-Situ Observation of the Structure of Crystallising Magnesium Sulfate Heptahydrate Solutions with Terahertz Transmission Spectroscopy

Qi Li, Johanna Kölbel, Margaret P. Davis, Timothy M. Korter, Andrew D. Bond, Terrence L. Threlfall, J. Axel Zeitler

Version undefined posted 17 March 2022

Posted

Mar 17, 2022

10.26434/chemrxiv-2022-dgkf5

Catalysis

Working Paper

Mechanistic study of the mechanochemical PdII-catalyzed bromination of aromatic C–H bonds by experimental and computational methods

Dajana Barišić, Ivan Halasz, Alen Bjelopetrović, Darko Babić, Manda Ćurić

Version undefined posted 17 March 2022

Posted

Mar 17, 2022

10.26434/chemrxiv-2022-fwdr1

Theoretical and Computational Chemistry

Working Paper

Understanding the Structural Collapse During Activation of Metal–Organic Frameworks with Copper Paddlewheels

Saad Aldin Mohamed, Yeongjin Kim, Junkee Lee, Wonyoung Choe, Jihan Kim

Version undefined posted 17 March 2022

Posted

Mar 17, 2022

10.26434/chemrxiv-2022-dnl9p

Physical Chemistry

Working Paper

Structure and Stability of 7-mercapto-4-methylcoumarin SAM on Gold: an Experimental and Computational analysis.

Davide Marchi, Eleonora Cara, Federico Ferrarese Lupi, Philipp Hönicke, Yves Kayser, Burkhard Beckhoff, Micaela Castellino, Alberto Zoccante, Michele Laus, Maurizio Cossi

Version undefined posted 17 March 2022

Posted

Mar 17, 2022

10.26434/chemrxiv-2022-2vd87

Materials Science

Working Paper

Prediction and realisation of high mobility and degenerate p-type conductivity in CaCuP thin films

Joe Willis, Ivona Bravic, Rekha R. Schnepf, Karen N. Heinselman, Bartomeu Monserrat, Thomas Unold, Andriy Zakutayev, David O. Scanlon, Andrea Crovetto

Version undefined posted 17 March 2022

Posted

Mar 17, 2022

10.26434/chemrxiv-2022-5ftvr

Biological and Medicinal Chemistry

Working Paper

Alleviation of Cocaine Withdrawal and Pertinent Interactions between Salvinorin-based Antagonists and Kappa Opioid Receptor

Nicholas Akins, Salahuddin Mohammed, Pankaj Pandey, Seong Jong Kim, Fakhri Mahdi, Md Imdadul Khan, Emaya Moss, Charlie Worth, Madeline Keane, Amar Chittiboyina, Robert Doerksen, Jason Paris, Hoang Le

Version undefined posted 17 March 2022

Posted

Mar 17, 2022

10.26434/chemrxiv-2022-dpn5j-v2

Physical Chemistry

Working Paper

Spontaneous and Ion-Specific Formation of Inverted Bilayers at Air/Aqueous Interface

Srikanth Nayak, Raju R Kumal, Ahmet Uysal

Version undefined posted 17 March 2022

Posted

Mar 17, 2022

10.26434/chemrxiv-2021-pzxn9-v3

Theoretical and Computational Chemistry

Review

A Brief Review of Density Functional Theory and Solvation Model

Anoop Kumar Kushwaha

Version undefined posted 17 March 2022

Posted

Mar 17, 2022

10.26434/chemrxiv-2022-vlhm0

Inorganic Chemistry

Working Paper

Novel Azo-Stilbene and Pyridine-Amine Hybrid Multifunctional Molecules to Target Metal Mediated Neurotoxicity and Amyloid-β Aggregation in Alzheimer’s disease

Monika Rana, Hong-Jun Cho, Hemant Arya, Tarun Bhatt, Kishalay Bhar, Surabhi Bhatt, Liviu Mirica, Anuj Sharma

Version undefined posted 17 March 2022

Posted

Mar 17, 2022

10.26434/chemrxiv-2022-454ht

Inorganic Chemistry

Working Paper

Sharing is Caring: Guidelines for Sharing in the Electronic Laboratory Notebook (ELN) Chemotion as applied by a Synthesis-oriented Working Group

Fabian Fink, Henrika Hüppe, Nicole Jung, Alexander Hoffmann, Sonja Herres-Pawlis

Version undefined posted 17 March 2022

Posted

Mar 17, 2022

10.26434/chemrxiv-2022-t4p5n

Physical Chemistry

Working Paper

1’-cyano substitution of Remdesivir “template-dependent” inhibiting the transcription of SARS-CoV-2

Xueying Luo, Xiaowei Wang, Xin Gao, Lu Zhang

Version undefined posted 17 March 2022

Posted

Mar 17, 2022

10.26434/chemrxiv-2022-25cs3

Organic Chemistry

Working Paper

Synthesis and styrene copolymerization of novel ring-substituted isobutyl phenylcyanoacrylates

Alessandra Cimino, Amaan M. Azeemullah, Danielle E. Comp, Sydney C. Hunt, Madison M. Janakis, Sonia S. Khan, Patryk Labedz, Christopher Lee, Monique L.P. Lotto, Yasmeen Lowe, Raza Malik, Raisa A. Munshi, Udita Persaud, Saikrupa Rajaramsiva, Maximillian A. Ramirez, Claire P. Rossi, Sara M. Rocus, William Schjerven, Gregory Kharas

Version undefined posted 18 March 2022

Posted

Mar 18, 2022

10.26434/chemrxiv-2022-jvh37

Analytical Chemistry

Working Paper

Chemical Reaction Spectrum: A Holographic Image for Characterizing Multi-component Chemical Mixtures

Qiannan Duan, Jiayuan Chen, Jianchao Lee*, Sifan Bi, Run Luo, Fenli Liu, Yunjin Feng

Version undefined posted 18 March 2022

Posted

Mar 18, 2022

10.26434/chemrxiv-2022-b4c3v

Materials Chemistry

Working Paper

Heat-Assisted Digital Light Processing of Bioactive Tough PEG Hydrogels with Complex 3D Structure

Safira Noor Anindita, Riccardo Conti, Doris Zauchner, Nevena Paunović, Wanwan Qiu, Marina Green Buzhor, Zhi Luo, Ralph Müller, Hansjörg Grützmacher, Xiao-Hua Qin, Jean-Christophe Leroux, Yinyin Bao

Version undefined posted 18 March 2022

Posted

Mar 18, 2022

10.26434/chemrxiv-2022-tklpl

Catalysis

Working Paper

Metal-free Catalytic Hydrogenolysis of Silyl Triflates and Halides into Hydrosilanes

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

Version undefined posted 18 March 2022

Posted

Mar 18, 2022

10.26434/chemrxiv-2022-lsg9d-v2

Theoretical and Computational Chemistry

Working Paper

Comparison of approximate intermolecular potentials for ab initio fragment calculations on medium sized N-heterocycles

Bónis Barcza, Ádám B. Szirmai, Katalin J. Szántó, Attila Tajti, Péter G. Szalay

Version undefined posted 18 March 2022

Posted

Mar 18, 2022

10.26434/chemrxiv-2021-gv8xk-v3

Analytical Chemistry

Working Paper

Part-per-trillion trace selective gas detection using frequency locked whispering gallery mode microtoroids

Cheng Li, Trevor Lohrey, Phuong-Diem Nguyen, Zhouyang Min, Yisha Tang, Chang Ge, Zachary Sercel, Euan McLeod, Brian Stoltz, Judith Su

Version undefined posted 18 March 2022

Posted

Mar 18, 2022

10.26434/chemrxiv-2022-606xv

Organic Chemistry

Working Paper

Mechanochemical approach towards multi-functionalized 1,2,3-triazoles and anti-seizure drug Rufinamide analogs using copper beads

Dhananjay Bhattacherjee, Igor S. Kovalev, Dmitry S. Kopchuk, Matiur Rahman, Sougata Santra, Grigory V. Zyryanov, Pralay Das, Rituraj Purohit, Vladimir L. Rusinov, Oleg N. Chupakhin

Version undefined posted 18 March 2022

Posted

Mar 18, 2022

10.26434/chemrxiv-2022-50c3j-v2

Theoretical and Computational Chemistry

Working Paper

How Reproducible are QM/MM Simulations? Lessons from Computational Studies of the Covalent Inhibition of the SARS-CoV-2 Main Protease by Carmofur

Goran Giudetti, Igor Polyakov, Bella L. Grigorenko, Shirin Faraji, Alexander V. Nemukhin, Anna I. Krylov

Version undefined posted 18 March 2022

Posted

Mar 18, 2022

10.26434/chemrxiv-2022-4mmdc

Catalysis

Working Paper

Synthesis of 2-BMIDA indoles via heteroannulation: Applications in drug scaffold and natural product synthesis

George Bell, James Fyfe, Eva Israel, Alexandra Slawin, Matthew Campbell, Allan Watson

Version undefined posted 18 March 2022

Posted

Mar 18, 2022

10.26434/chemrxiv-2022-1279d

Physical Chemistry

Working Paper

Hydrophobic signature on TiO2 nanoparticles in liquid water

Lorenzo Agosta, Przemyslaw Rzepka, Jianhong Chen, Adam Slabon, Alisa Gordeeva, Alexander Lyubartsev, Kersti Hermansson, Aleksander Jaworski

Version undefined posted 18 March 2022

Posted

Mar 18, 2022

10.26434/chemrxiv-2022-5jhs5

Chemical Engineering and Industrial Chemistry

Working Paper

Evaluation of Iron-Based Metal-Organic Framework Activation Temperature in Acetylene Adsorption

Gregory S. Day, Gerard T. Rowe, Carlos Ybanez, Ray O. Ozdemir, Jason Ornstein

Version undefined posted 18 March 2022

Posted

Mar 18, 2022

10.26434/chemrxiv-2022-nh93n-v2

Organic Chemistry

Working Paper

BQ-AurIPr: A Redox-Active Anticancer Au(I) Complex that Induces Immunogenic Cell Death in Non-Small Cell Lung Cancer

Ravindra D. Mule, Akhilesh Kumar, Shashank P. Sancheti, B. Senthilkumar, Himanshu Kumar, Nitin T. Patil

Version undefined posted 18 March 2022

Posted

Mar 18, 2022

10.26434/chemrxiv-2022-m3xxx

Catalysis

Review

Radical Advances in C(sp3)−H Functionalization: Foundations for C–H Cross-Coupling

Dung Golden, Sung-Eun Suh, Shannon Stahl

Version undefined posted 18 March 2022

Posted

Mar 18, 2022

10.26434/chemrxiv-2022-wb4xn

Organic Chemistry

Working Paper

Synthesis and target annotation of GB18

Stone Woo, Ryan Shenvi

Version undefined posted 18 March 2022

Posted

Mar 18, 2022

10.26434/chemrxiv-2022-cs8v5

Organometallic Chemistry

Working Paper

Bench-Stable Dinuclear Mn(I) Catalysts in E-selective Alkyne Semihydrogenation: A Mechanistic Investigation

Preshit Abhyankar, Samantha MacMillan, David Lacy

Version undefined posted 18 March 2022

Posted

Mar 18, 2022

10.26434/chemrxiv-2022-85p09

Organic Chemistry

Working Paper

Remote B-Ring Oxidation of Sclareol with an Engineered P450 Facilitates Divergent Access to Complex Terpenoids

Fuzhuo Li, Heping Deng, Hans Renata

Version undefined posted 18 March 2022

Posted

Mar 18, 2022

10.26434/chemrxiv-2022-prds8

Catalysis

Working Paper

Directed, Nickel-Catalyzed 1,2-Alkylsulfenylation of Alkenyl Carbonyl Compounds

Zi-Qi Li, Wen-Ji He, Hui-Qi Ni, Keary Engle

Version undefined posted 18 March 2022

Posted

Mar 18, 2022

10.26434/chemrxiv-2022-89l57

Analytical Chemistry

Working Paper

Lipids and Small Molecules Affect α-synuclein Association and Disruption of Nanodiscs

Henry Sanders, Marius Kostelic, Ciara Zak, Michael Marty

Version undefined posted 18 March 2022

Posted

Mar 18, 2022

10.26434/chemrxiv-2022-1gcs5

Organic Chemistry

Working Paper

Ir-Catalyzed Asymmetric Allylic Alkylation of Dialkyl Malo-nates Enabling the Construction of Enantioenriched All-Carbon Quaternary Centers

Farbod Moghadam, Elliot Hicks, Zachary Sercel, Alexander Cusumano, Michael Bartberger, Brian Stoltz

Version undefined posted 18 March 2022

Posted

Mar 18, 2022

10.26434/chemrxiv-2022-n4bsw

Catalysis

Working Paper

Inter and Intramolecular Radical Additions of Aryl Halides Catalyzed by Diazaphospholenes

Robert Riley, Blake Huchenski, Karlee Bamford, Alex Speed

Version undefined posted 18 March 2022

Posted

Mar 18, 2022

10.26434/chemrxiv-2022-4knjf

Theoretical and Computational Chemistry

Working Paper

Chemical Reaction Network Knowledge Graphs: the OntoRXN Ontology

Diego Garay-Ruiz, Carles Bo

Version undefined posted 18 March 2022

Posted

Mar 18, 2022

10.26434/chemrxiv-2022-3sqwp

Catalysis

Working Paper

Improved Electrocatalytic Selectivity and Activity for Ammonia Synthesis on Diporphyrin Catalysts

Hao Wan, Alexander bagger, Jan Rossmeisl

Version undefined posted 18 March 2022

Posted

Mar 18, 2022

10.26434/chemrxiv-2022-7958l

Materials Chemistry

Working Paper

Single polymer sorbent fibers for high performance and rapid direct air capture

Ali Sekizkardes, Victor Kusuma, Jeffrey Culp, Patrick Muldoon, James Hoffman, David Hopkinson

Version undefined posted 18 March 2022

Posted

Mar 18, 2022

10.26434/chemrxiv-2022-jgpqv

Theoretical and Computational Chemistry

Working Paper

Efficient and accurate description of Diels-Alder reactions using density functional theory

Daniele Loco, Isabelle Chataigner, Jean-Philip Piquemal, Riccardo Spezia

Version undefined posted 18 March 2022

Posted

Mar 18, 2022

10.26434/chemrxiv-2022-6kpmj

Inorganic Chemistry

Working Paper

Sterically Invariant Carborane-Based Ligands for the Morphological and Electronic Control of Metal-Organic Chalcogenolate Assemblies

Harrison Mills, Christopher Jones, Kierstyn Anderson, Austin Ready, Peter Djurovich, Saeed Khan, J. Nathan Hohman, Hosea Nelson, Alexander Spokoyny

Version undefined posted 21 March 2022

Posted

Mar 21, 2022

10.26434/chemrxiv-2022-twzjw

Polymer Science

Working Paper

Unexpected Emission of Poly[(methylenelactide)-co-(2-vinylpyridine)] from Single-chain Luminogen

Xinyu Li, Mengmeng Xu, Rongchun Zhang, Youqing Yu, Yuanyuan Pei, Qianqian Yu, Kunkun Liu, Yiliu Liu, Linge Wang, Tao Wen

Version undefined posted 21 March 2022

Posted

Mar 21, 2022

10.26434/chemrxiv-2022-d8bfz

Theoretical and Computational Chemistry

Working Paper

Automated Bonding Analysis with Crystal Orbital Hamilton Populations

Janine George, Guido Petretto, Aakash Naik, Marco Esters, Adam J. Jackson, Ryky Nelson, Richard Dronskowski, Gian-Marco Rignanese, Geoffroy Hautier

Version undefined posted 21 March 2022

Posted

Mar 21, 2022

10.26434/chemrxiv-2022-2v424

Materials Chemistry

Working Paper

Calcium Ions Enable Noncovalent Dimers of Phosphopeptides to Form Self-Oriented Filaments

Jiaqi Guo, Chen Liu, Yimeng Huang, Weiyi Tan, Hongjian He, Meihui Yi, Xixiang Zhang, Bing Xu

Version undefined posted 21 March 2022

Posted

Mar 21, 2022

10.26434/chemrxiv-2022-6fkph

Biological and Medicinal Chemistry

Working Paper

Diversifying Amino Acids and Peptides via Deaminative Reductive Cross-Couplings Leveraging High-Throughput Experimentation

J. Cameron Twitty, Yun Hong, Bria Garcia, Stephanie Tsang, Jennie Liao, Danielle Schultz, Amelie Dion, Dipannita Kalyani, Mary Watson

Version undefined posted 21 March 2022

Posted

Mar 21, 2022

10.26434/chemrxiv-2022-k3j3f

Catalysis

Working Paper

Manganese-Porphyrin-Catalyzed C-H Fluorination: Hydrocarbons, But Not Drugs?

Vyshnavi Vennelakanti, Usa Reilly, Anton Sinitskiy

Version undefined posted 21 March 2022

Posted

Mar 21, 2022

10.26434/chemrxiv-2022-2vtzg

Catalysis

Working Paper

Deciphering Distinct Overpotential Dependent Pathways for Electrochemical CO2 Reduction Catalyzed by an Iron-Terpyridine Complex

Matthias Loipersberger, Jeffrey Derrick, Christopher Chang, Martin Head-Gordon

Version undefined posted 21 March 2022

Posted

Mar 21, 2022

10.26434/chemrxiv-2022-8w187

Catalysis

Working Paper

Ab initio random structure searching and catalytic properties of copper-based nanocluster with Earth-abundant metals for the electrocatalytic CO2-to-CO conversion

Azeem Ghulam Nabi, Aman ur Rehman, Akhtar Hussain, Devis Di Tommaso

Version undefined posted 21 March 2022

Posted

Mar 21, 2022

10.26434/chemrxiv-2022-q9ffh

Catalysis

Working Paper

Templating Bicarbonate in the Second Coordination Sphere Enhances Electrochemical CO2 Reduction Catalyzed by Iron Porphyrins

Jeffrey Derrick, Matthias Loipersberger, Sepand Nistanaki, Martin Head-Gordon, Eva Nichols, Christopher Chang

Version undefined posted 21 March 2022

Posted

Mar 21, 2022

10.26434/chemrxiv-2022-6ctz6

Organometallic Chemistry

Working Paper

Dynamic Architectures on Expanded Heterohelicenes

Pirudhan Karak, Joyanta Choudhury

Version undefined posted 21 March 2022

Posted

Mar 21, 2022

10.26434/chemrxiv-2022-tt41m

Catalysis

Working Paper

Site-Selective Hydrogenation of Electron-Poor Alkenes and Dienes Enabled by a Rh-Catalyzed Hydride Addition/Protonolysis Mechanism

Duanyang Kong, Qiqige Qiqige, Wesley McNutt, Rocco Paciello, Ansgar Schäfer, Mathias Schelwies, Rylan Lundgren

Version undefined posted 21 March 2022

Posted

Mar 21, 2022

10.26434/chemrxiv-2022-5hdtp

Energy

Working Paper

A Generalized Machine Learning Model for Predicting Ionic Conductivity for Ionic Liquids

Pratik Dhakal, Jindal Shah

Version undefined posted 21 March 2022

Posted

Mar 21, 2022

10.26434/chemrxiv-2022-nzrr3

Organic Chemistry

Working Paper

Total Synthesis of (–)-Voacinol and (–)-Voacandimine C

Kristen Flynn, In-Soo Myeong, Taylor Pinto, Mohammad Movassaghi

Version undefined posted 21 March 2022

Posted

Mar 21, 2022

10.26434/chemrxiv-2022-l5f5h

Organic Chemistry

Working Paper

Atroposelective arene-forming alkene metathesis

Zlatko Jončev, Christof Sparr

Version undefined posted 21 March 2022

Posted

Mar 21, 2022

10.26434/chemrxiv-2022-w8h26

Theoretical and Computational Chemistry

Working Paper

An approach to the proposal of drug combination for cancer therapy using a pathway data connectivity approach

Ryan Miller, Sebastian Muraru, Ana Belén Malpartida, Josh Low, Mariana Pelicano de Almeida, Bo van Engelen, Elizabeth Godynyuk, Bárbara Schmitz-Abecassis, Egon Willighagen, Chris Evelo, Linda Rieswijk

Version undefined posted 21 March 2022

Posted

Mar 21, 2022

10.26434/chemrxiv-2022-0n8fp

Polymer Science

Working Paper

A Potential Antibacterial Wound Dressing Based on Cerium Crosslinked Alginate and Carboxymethyl Cellulose

Seyedeh Golnar Abtahi, Burcu Orhan, Cansu Vatansever, Hakan Kaygusuz

Version undefined posted 21 March 2022

Posted

Mar 21, 2022

10.26434/chemrxiv-2022-b3cs0

Energy

Working Paper

Controlling Defects to Achieve Reproducibly High Ionic Conductivity in Na3SbS4 Solid Electrolyte

Masaki Shimoda, Mayu Maegawa, Suguru Yoshida, Hirofumi Akamatsu, Katsuro Hayashi, Prashun Gorai, Saneyuki Ohno

Version undefined posted 21 March 2022

Posted

Mar 21, 2022

10.26434/chemrxiv-2022-91036

Materials Science

Working Paper

Supramolecular Modification of a Metal-Organic Framework Increases Flexibility and Switchability: Experimental Insights into Structural Deformation of ZIF-8

Al Tiba, Jason Perman, Leonard MacGillivray, Alexei Tivanski

Version undefined posted 21 March 2022

Posted

Mar 21, 2022

10.26434/chemrxiv-2022-1rqhk

Biological and Medicinal Chemistry

Working Paper

Cyanine Phototruncation Enables Cell Labeling with Spatiotemporal Control

Hiroshi Fukushima, Siddharth Matikonda, Syed Usama, Aki Furusawa, Takuya Kato, Lenka Štacková, Petr Klan, Hisataka Kobayashi, Martin Schnermann

Version undefined posted 21 March 2022

Posted

Mar 21, 2022

10.26434/chemrxiv-2022-dq8ql

Catalysis

Working Paper

Predicting Surface Strain Effects on Adsorption Energy with Graph Neural Networks

Christopher Price, Akash Singh, Nathan Frey, Vivek Shenoy

Version undefined posted 21 March 2022

Posted

Mar 21, 2022

10.26434/chemrxiv-2022-kqnpk

Theoretical and Computational Chemistry

Working Paper

Simultaneously Tuning the Conductance of Multiple Embedded Circuits in Bis-Terpyridine-Based Single Molecule Breadboard Junctions

Ravinder Kumar, Charu Seth, Veerabhadrarao Kaliginedi, Ravindra Venkatramani

Version undefined posted 21 March 2022

Posted

Mar 21, 2022

10.26434/chemrxiv-2022-gqtr6

Catalysis

Working Paper

Cu-Catalyzed Cyclization/Coupling of Alkenyl Aldimines. Indolization of Aldehydes, Anilines and Arylzinc Reagents

Rishi R. Sapkota, Raj K. Tak, Vivek Aryal, Doleshwar Niroula, Nicholas C. Secosky, Roshan K. Dhungana, Ramesh Giri

Version undefined posted 21 March 2022

Posted

Mar 21, 2022

10.26434/chemrxiv-2022-d6qn6

Theoretical and Computational Chemistry

Working Paper

Bidirectional Graphormer for Reactivity Understanding: neural network trained to reaction atom-to-atom mapping task

Ramil Nugmanov, Natalia Dyubankova, Andrey Gedich, Joerg Kurt Wegner

Version undefined posted 21 March 2022

Posted

Mar 21, 2022

10.26434/chemrxiv-2022-bn5nt

Catalysis

Review

Radical Deoxyfunctionalisation Strategies

Khadijah Anwar, Kay Merkens, Francisco José Aguilar Troyano, Adrián Gómez-Suárez

Version undefined posted 21 March 2022

Posted

Mar 21, 2022

10.26434/chemrxiv-2022-w73zr

Analytical Chemistry

Working Paper

A polymer-based chemical tongue for the non-invasive monitoring of osteogenic stem-cell differentiation by pattern recognition of serum-supplemented spent media

Shunsuke Tomita, Sayaka Ishihara, Ryoji Kurita

Version undefined posted 21 March 2022

Posted

Mar 21, 2022

10.26434/chemrxiv-2022-fpm9s

Theoretical and Computational Chemistry

Working Paper

Non-Hermitian Cavity Quantum Electrodynamics - Configuration Interaction Singles Approach for Polaritonic Structure with ab initio Molecular Hamiltonians

Jonathan McTague, Jonathan Foley

Version undefined posted 22 March 2022

Posted

Mar 22, 2022

10.26434/chemrxiv-2021-0gpz8-v2

Physical Chemistry

Working Paper

Super-resolved 3D mapping of molecular orientation with vibrational techniques

Paulina Koziol, Karolina Kosowska, Danuta Liberda, Ferenc Borondics, Tomasz Wrobel

Version undefined posted 22 March 2022

Posted

Mar 22, 2022

10.26434/chemrxiv-2021-1hd81-v3

Organic Chemistry

Working Paper

Synthesis and styrene copolymerization of novel methoxy and halogen ring-trisubstituted isobutyl phenylcyanoacrylates

Zachary J. Compton, Carlos J. Medina, Zohaib Z. Satti, Geena S. Scariah, Victoria L. Patrone, Claire E. Polar, Stephany Valladares, Emma K. Weiland, Sara M Rocus, William Schjerven, Gregory B. Kharas

Version undefined posted 22 March 2022

Posted

Mar 22, 2022

10.26434/chemrxiv-2022-7gvdx

Theoretical and Computational Chemistry

Working Paper

A matrix completion algorithm for efficient calculation of quantum and variational effects in chemical reactions

Selin Bac, Stephen Jon Quiton, Kareesa J. Kron, Jeongmin Chae, Urbashi Mitra, Shaama Mallikarjun Sharada

Version undefined posted 22 March 2022

Posted

Mar 22, 2022

10.26434/chemrxiv-2022-nqjnf-v2

Physical Chemistry

Working Paper

The Composition of Oxygen Functional Groups on Graphite Surfaces

Nadia Intan, Jim Pfaendtner

Version undefined posted 22 March 2022

Posted

Mar 22, 2022

10.26434/chemrxiv-2021-5gv6w-v2

Physical Chemistry

Working Paper

On the Role of Solvent in the Formation of Vacancies on Ibuprofen Crystal Facets

Veselina Marinova, Geoffrey P. F. Wood, Ivan Marziano, Matteo Salvalaglio

Version undefined posted 22 March 2022

Posted

Mar 22, 2022

10.26434/chemrxiv-2021-01dfq-v2

Physical Chemistry

Working Paper

EPR, time, irreversibility and causality

Umberto Lucia, Giulia Grisolia

Version undefined posted 22 March 2022

Posted

Mar 22, 2022

10.26434/chemrxiv-2021-fhp13-v3

Organic Chemistry

Working Paper

The Synthetic Potential of Thiophenium Ylide Cycloadducts

Alice Pommainville, Dominic Campeau, Fabien Gagosz

Version undefined posted 22 March 2022

Posted

Mar 22, 2022

10.26434/chemrxiv-2022-61krg-v2

Catalysis

Working Paper

QM/MM Simulations Reveal the Determinants of Carbapenemase Activity in Class A β-lactamases

Ewa Chudyk, Michael Beer, Michael A.L. Limb, Charlotte A. Jones, James Spencer, Mark W. van der Kamp, Adrian Mulholland

Version undefined posted 22 March 2022

Posted

Mar 22, 2022

10.26434/chemrxiv-2022-4jdc5

Catalysis

Working Paper

Multiple electron transfer pathways of tungsten-containing formate dehydrogenase in direct electron transfer-type bioelectrocatalysis

Tatsushi Yoshikawa, Fumiaki Makino, Tomoko Miyata, Yohei Suzuki, Hideaki Tanaka, Keiichi Namba, Kenji Kano, Keisei Sowa, Yuki Kitazumi, Osamu Shirai

Version undefined posted 22 March 2022

Posted

Mar 22, 2022

10.26434/chemrxiv-2022-k1zrp

Analytical Chemistry

Working Paper

Analysis and differentiation of tobacco-derived and synthetic nicotine products: Addressing an urgent regulatory issue

Andrew Cheetham, Susan Plunkett, Preston Campbell, Jacob Hilldrup, Bonnie Coffa, Stan Gilliland, Steve Eckard

Version undefined posted 22 March 2022

Posted

Mar 22, 2022

10.26434/chemrxiv-2022-4g4bt

Catalysis

Working Paper

Basic Promotors Impact Thermodynamics and Catalyst Speciation in Homogeneous Carbonyl Hydrogenation

Wenjun Yang, Tejas Y. Kalavalapalli, Annika M. Krieger, Taras A. Khvorost, Ivan Yu. Chernyshov, Manuela Weber, Evgeny A. Uslamin, Evgeny A. Pidko, Georgy Filonenko

Version undefined posted 22 March 2022

Posted

Mar 22, 2022

10.26434/chemrxiv-2021-7k0m3-v2

Polymer Science

Working Paper

Solution [2 + 2] photopolymerization of biomass-derived nonrigid monomers enabled by energy transfer catalysis

Yu Jiang, Qiang Ma, Xun Zhang, Junfang Li, Saihu Liao

Version undefined posted 22 March 2022

Posted

Mar 22, 2022

10.26434/chemrxiv-2022-8r3bv

Materials Science

Working Paper

Photoinduced generation of the active chloride-phosphate anionophore from its inactive proanionophore

Oindrila Biswas, Priyanka Mazumder, Avigyan Naskar, Soumya Srimayee, Sachin Kumar, Niladri Patra, Debasis Manna

Version undefined posted 22 March 2022

Posted

Mar 22, 2022

10.26434/chemrxiv-2022-r7jj8

Inorganic Chemistry

Working Paper

The Continuum Between Hexagonal Planar and Trigonal Planar Geometries

Martí Garçon, Andreas Phanopoulos, George Sackman, Chris Richardson, Andrew white, Richard Cooper, Alison Edwards, Mark Crimmin

Version undefined posted 22 March 2022

Posted

Mar 22, 2022

10.26434/chemrxiv-2022-t4wz6-v2

Physical Chemistry

Review

Emerging Era of Biomolecular Membrane Simulations: Automated Physically-Justified Force Field Development and Quality-Evaluated Databanks

Hanne S. Antila, Batuhan Kav, Markus S. Miettinen, Hector Martinez-Seara, Pavel Jungwirth, O. H. Samuli Ollila

Version undefined posted 22 March 2022

Posted

Mar 22, 2022

10.26434/chemrxiv-2022-x4z6k

Organometallic Chemistry

Working Paper

Hydrogermylation initiated by trialkylborohydrides: a living anionic mechanism

Maciej Zaranek, Mateusz Nowicki, Piotr Andruszak, Marcin Hoffmann, Piotr Pawluć

Version undefined posted 22 March 2022

Posted

Mar 22, 2022

10.26434/chemrxiv-2022-1xgxw

Catalysis

Working Paper

Selective Reduction of Aqueous Nitrate to Ammonia with an Electropolymerized Chromium Molecular Catalyst

Charles McCrory, Jeremy Kallick

Version undefined posted 22 March 2022

Posted

Mar 22, 2022

10.26434/chemrxiv-2022-gwdtm

Agriculture and Food Chemistry

Working Paper

Effect of refinement and production technology on the molecular composition of edible cottonseed oils from a large industrial scale production

Bekzod Khakimov, Yongxin Ye, Jaloliddin Khushvakov, Akmal Boboev, Rano Akramova, Obidjon Yunusov, Dilbar Dalimova, Shahlo Turdikulova, Sharafitdin Mirzaakhmedov, Søren Engelsen

Version undefined posted 22 March 2022

Posted

Mar 22, 2022

10.26434/chemrxiv-2022-x85xg

Biological and Medicinal Chemistry

Working Paper

Installation of cysteine-derived methyllysine mimics on phage-dis- played peptide libraries: optimization of reaction conditions for conversion and phage viability

Natalia Milosevich, Katrina H. Vizely, Roko P.A. Nikolic, Jacob F. McCallum, Lee M. Treanor, Sarah S. Khan, Ratmir Derda, Fraser Hof

Version undefined posted 22 March 2022

Posted

Mar 22, 2022

10.26434/chemrxiv-2022-1lkkx

Energy

Working Paper

Role of Electronic Passivation in Stabilizing Solid Electrolyte Interphases

Yuheng Li, Pieremanuele Canepa, Prashun Gorai

Version undefined posted 22 March 2022

Posted

Mar 22, 2022

10.26434/chemrxiv-2022-lq7jn

Materials Science

Working Paper

Solving Inorganic Crystal Structures from X-ray Powder Diffraction Using a Generative First-Principles Framework

Handong Ling, Linda Hung, Joseph Montoya, Muratahan Aykol

Version undefined posted 22 March 2022

Posted

Mar 22, 2022

10.26434/chemrxiv-2022-g7ns2

Materials Science

Working Paper

Swelling and residual bond orientations of polymer model gels: the entanglement-free limit

Michael Lang, Reinhard Scholz, Lucas Löser, Carolin Bunk, Nora Fribiczer, Sebastian Seiffert, Frank Böhme, Kay Saalwächter

Version undefined posted 22 March 2022

Posted

Mar 22, 2022

10.26434/chemrxiv-2022-j6x1w

Polymer Science

Working Paper

Water as monomer: Synthesis of an aliphatic polyethersulfone from divinyl sulfone and water

Karin Ratzenböck, Mir Mehraj Ud Din, Susanne M. Fischer, Ema Žagar, David Pahovnik, A. Daniel Boese, Daniel Rettenwander, Christian Slugovc

Version undefined posted 22 March 2022

Posted

Mar 22, 2022

10.26434/chemrxiv-2022-gqqg6

Polymer Science

Working Paper

Anionically-functionalized glycogen encapsulates melittin by multivalent interactions

Hanna Zhukouskaya, Pablo Blanco, Zulfiya Černochová, Lucie Čtveráčková, Roman Staňo, Ewa Pavlova, Miroslav Vetrík, Peter Černoch, Marcela Filipová, Miroslav Štěpánek, Martin Hurbý, Peter Košovan, Jiří Pánek

Version undefined posted 22 March 2022

Posted

Mar 22, 2022

10.26434/chemrxiv-2022-gtpzw

Biological and Medicinal Chemistry

Review

Polyphenolic Promiscuity, Inflammation-coupled Specificity: Whether PAINs Filters Mask an Antiviral Asset

Rick Sheridan, Kevin Spelman

Version undefined posted 23 March 2022

Posted

Mar 23, 2022

10.26434/chemrxiv-2022-qvd9n

Analytical Chemistry

Working Paper

An International Study Evaluating Elemental Analysis

Jason Dutton, Rupert Kuveke, Lachlan Barwise, Yara van Ingen, Nicholas Roberts, Kanika Vashisth, Saurabh Chitnis, Caleb Martin, Rebecca Melen

Version undefined posted 23 March 2022

Posted

Mar 23, 2022

10.26434/chemrxiv-2022-k5xvx

Energy

Working Paper

Stack pressure dependence on the three-dimensional structure of a composite electrode in an all-solid-state battery

Yuya Sakka, Hisao Yamashige, Akihisa Takeuchi, Masayuki Uesugi, Kentaro Uesugi, Yuki Orikasa

Version undefined posted 23 March 2022

Posted

Mar 23, 2022

10.26434/chemrxiv-2022-r2lmd

Organic Chemistry

Working Paper

Terpene Cyclase Mimicking Chlorine-Induced Polyene Cyclizations

Julia Binder, Tanja Gulder

Version undefined posted 23 March 2022

Posted

Mar 23, 2022

10.26434/chemrxiv-2022-7880k

Nanoscience

Working Paper

The chemistry of Cu3N and Cu3PdN nanocrystals

Mahsa Parvizian, Alejandra Duran Balsa, Rohan Pokratath, Curran Kalha, Seungho Lee, Dietger Van den Eynden, Maria Ibanez, Anna Regoutz, Jonathan De Roo

Version undefined posted 23 March 2022

Posted

Mar 23, 2022

10.26434/chemrxiv-2022-2tjc0-v2

Organic Chemistry

Working Paper

A catalytic alkene insertion approach to bicyclo[2.1.1]hexane bioisosteres

Soumitra Agasti, Frederic Beltran, Emma Pye, Nikolas Kaltsoyannis, Giacomo Crisenza, David Procter

Version undefined posted 23 March 2022

Posted

Mar 23, 2022

10.26434/chemrxiv-2022-v93kv

Biological and Medicinal Chemistry

Working Paper

Effect of Tubulin Self-Association on GTP Hydrolysis and Nucleotide Exchange Reactions

Asaf Shemesh Sadeh, Raviv Dharan, Hiba Ghareeb, Norman Metanis, Israel Ringel, Uri Raviv

Version undefined posted 23 March 2022

Posted

Mar 23, 2022

10.26434/chemrxiv-2021-71g6t-v2

Biological and Medicinal Chemistry

Working Paper

Multiscale simulations identify origins of differential carbapenem hydrolysis by the OXA-48 β-lactamase

Viivi Hirvonen, Tal Moshe Weizmann, Adrian Mulholland, James Spencer, Marc van der Kamp

Version undefined posted 23 March 2022

Posted

Mar 23, 2022

10.26434/chemrxiv-2021-bv7tb-v2

Catalysis

Working Paper

The Path to Actinorhodin: Regio- and Stereoselective Ketone Reduction by a Type II Polyketide Ketoreductase Revealed in Atomistic Detail

Stefano Artin Serapian, John Crosby, Matthew P. Crump, Marc W. van der Kamp

Version undefined posted 23 March 2022

Posted

Mar 23, 2022

10.26434/chemrxiv-2021-wdlmj-v2

Catalysis

Working Paper

Utilization of Carbon Monoxide as a fuel: A greener approach for heat recuperation

Deep Patel

Version undefined posted 23 March 2022

Posted

Mar 23, 2022

10.26434/chemrxiv-2022-4q36k

Analytical Chemistry

Working Paper

Inverse Designed Plasmonic Metasurface with ppb Optical Hydrogen Detection

Ferry Anggoro Ardy Nugroho, Ping Bai, Iwan Darmadi, Gabriel W. Castellanos, Joachim Fritzsche, Christoph Langhammer, Jaime Gómez Rivas, Andrea Baldi

Version undefined posted 23 March 2022

Posted

Mar 23, 2022

10.26434/chemrxiv-2022-9vhsm

Organic Chemistry

Working Paper

Synthesis and styrene copolymerization of novel ring-substituted isobutyl phenylcyanoacrylates

Samer A. Abuelroos, Katherine A. Czech, Divya V. Francis, Adriana M. Fricano, Mariana Gaona, Jason T. Huene, Jawairia A. Nagani, Cristina M. Pecoraro, Dayessi L. Rivero, Sydney A. Stone, Marissa R. Udine, Sara M. Rocus, William S. Schjerven, Gregory B. Kharas

Version undefined posted 23 March 2022

Posted

Mar 23, 2022

10.26434/chemrxiv-2022-d9g9s

Organometallic Chemistry

Working Paper

Towards High Temperature Light-Induced Spin State Trapping in Spin Crossover materials: the Interplay of Collective and Molecular Effects

Muhammad Nadeem, Jace Cruddas, Gian Ruzzi, Ben Powell

Version undefined posted 23 March 2022

Posted

Mar 23, 2022

10.26434/chemrxiv-2022-c5mkv

Agriculture and Food Chemistry

Working Paper

Identification of the sex pheromone of the pink grass worm, Tmetolophota atristriga, reveals two different taxa

Ashraf El-Sayed, Lee-Anne Manning

Version undefined posted 23 March 2022

Posted

Mar 23, 2022

10.26434/chemrxiv-2022-ct5lb

Analytical Chemistry

Working Paper

Updates to the Inverted Library Search Algorithm for Mixture Analysis

Arun Moorthy, Stephen Tennyson, Edward Sisco

Version undefined posted 23 March 2022

Posted

Mar 23, 2022

10.26434/chemrxiv-2022-s00sl

Biological and Medicinal Chemistry

Working Paper

Cytochrome c as a distinct modulator of amyloid-beta amyloidogenesis in a peroxide-dependent manner

Zhi Du, Eunju Nam, Yuxi Lin, Mannkyu Hong, Tamás Molnár, Ikufumi Kondo, Koichiro Ishimori, Mu-Hyun Baik, Young-Ho Lee, Mi Hee Lim

Version undefined posted 23 March 2022

Posted

Mar 23, 2022

10.26434/chemrxiv-2022-3h55t

Physical Chemistry

Working Paper

Local Order in AgAuCuPdPt High Entropy Alloy Surfaces

Henrik Kristoffersen, Jan Rossmeisl

Version undefined posted 23 March 2022

Posted

Mar 23, 2022

10.26434/chemrxiv-2022-b3jqz-v2

Organic Chemistry

Working Paper

Precision Glycodendrimers for DC-SIGN Targeting

Giulio Goti, Cinzia Colombo, Silvia Achilli, Corinne Vivès, Michel Thépaut, Joanna Luczkowiak, Nuria Labiod, Rafael Delgado, Franck Fieschi, Anna Bernardi

Version undefined posted 23 March 2022

Posted

Mar 23, 2022

10.26434/chemrxiv-2022-hkx4w-v2

Materials Science

Working Paper

Bioactive photocrosslinkable resin solely based on refined decellularized small intestinal submucosa for digital light processing 3D printing of in vitro tissue mimics

Laura Elomaa, Lorenz Gerbeth, Ahed Almalla, Nora Fribiczer, Peter Tang, Karl Hillebrandt, Igor Sauer, Sebastian Seiffert, Britta Siegmund, Marie Weinhart

Version undefined posted 23 March 2022

Posted

Mar 23, 2022

10.26434/chemrxiv-2022-f2hpc

Analytical Chemistry

Working Paper

Impact of Tether Length and Flexibility on the Efficiency of Analyte Capture by Tethered Receptors

Matteo Beggiato, Christine Dupont-Gillain, Sivashankar Krishnamoorthy

Version undefined posted 24 March 2022

Posted

Mar 24, 2022

10.26434/chemrxiv-2022-mw5gb

Theoretical and Computational Chemistry

Review

Designing synthetic communities with organism-free modular computational models

Anna Matuszyńska, Oliver Ebenhöh, Matias D. Zurbriggen, Daniel C. Ducat, Ilka M. Axmann

Version undefined posted 24 March 2022

Posted

Mar 24, 2022

10.26434/chemrxiv-2022-r78kg

Earth, Space, and Environmental Chemistry

Review

Trends in Research and Development for CO2 Capture and Sequestration

Xiang Yu, Carmen Otilia Catanescu, Robert Bird, Sriram Satagopan, Zachary J. Baum, Qiongqiong Angela Zhou

Version undefined posted 24 March 2022

Posted

Mar 24, 2022

10.26434/chemrxiv-2022-j39b0

Organic Chemistry

Working Paper

Molecular Sonification for Molecule to Music Information Transfer

Babak Mahjour, Jordan Bench, Rui Zhang, Jared Frazier, TIMOTHY CERNAK

Version undefined posted 24 March 2022

Posted

Mar 24, 2022

10.26434/chemrxiv-2022-g7xkl

Physical Chemistry

Review

Reaction Dynamics within a Cluster Environment

Marc Briant, Jean-Michel Mestdagh, Marc-André Gaveau, Lionel Poisson

Version undefined posted 24 March 2022

Posted

Mar 24, 2022

10.26434/chemrxiv-2022-b31dx

Catalysis

Working Paper

Highly Active Platinum Single-Atom Catalyst grafted onto 3D Carbon Cloth Support for the Electrocatalytic Hydrogen Evolution Reaction

Po-Wei Yu, Sait Elmas, Tanglaw Roman, Xun Pan, Yanting Yin, Christopher T. Gibson, Gunther G. Andersson, Mats R. Andersson

Version undefined posted 24 March 2022

Posted

Mar 24, 2022

10.26434/chemrxiv-2021-dgb6l-v4

Analytical Chemistry

Working Paper

Separation of disaccharide epimers, anomers and connectivity isomers by high resolution differential ion mobility mass spectrometry

Jordan Mastellone, K M Mohibul Kabir, Xiaojing Huang, William Donald

Version undefined posted 24 March 2022

Posted

Mar 24, 2022

10.26434/chemrxiv-2021-zjst9-v3

Polymer Science

Working Paper

Theoretical and Experimental Investigations of Shape Memory Characteristics of Miscible Rubber-Wax Blends

Surbhi Khewle, Priyanka Nemani, Nikhil Sharma, Pratyush Dayal

Version undefined posted 24 March 2022

Posted

Mar 24, 2022

10.26434/chemrxiv-2022-xwrc7-v2

Catalysis

Working Paper

The missing intermediate in the catalytic cycle of [FeFe]-hydrogenases: Diiron site reduced state featuring a bridging CO ligand observed at room temperature

Moritz Senger, Holly Redman, Marco Lorenzi, Gustav Berggren

Version undefined posted 25 March 2022

Posted

Mar 25, 2022

10.26434/chemrxiv-2022-wmn75

Analytical Chemistry

Working Paper

Surface Modified Nano-Electrospray Needles Improve Sensitivity for Native Mass Spectrometry

Marius Kostelic, Chih-Chieh Hsieh, Ciara Zak, Jack Ryan, Erin Baker, Craig Aspinwall, Michael Marty

Version undefined posted 25 March 2022

Posted

Mar 25, 2022

10.26434/chemrxiv-2022-5jwkz

Organic Chemistry

Working Paper

Synthesis and styrene copolymerization of novel bromo, chloro, and fluoro ring-substituted isobutyl phenylcyanoacrylates

Gabrielle Escalante, Victoria Escalante, Amanda A. Hartoun, Cynhia B. Hsu, Yousef A. Ibrahim, Will R. Jones, Charles Y. Jun, Madeleine M. Karpiuk, Eghe S. Obaseki, Phillip A. Osak, Jessica R. Schwartzwald, Ryan W. Sloan, Sara M. Rocus, William Schjerven, Gregory B. Kharas

Version undefined posted 25 March 2022

Posted

Mar 25, 2022

10.26434/chemrxiv-2022-cwmkk

Physical Chemistry

Working Paper

Recombination Between ¹³C and ²H to Form Acetylide (¹³C₂²H‾) Probes Nanoscale Interactions in Lipid Bilayers Via Dynamic Secondary Ion Mass Spectrometry: Cholesterol and GM₁ Clustering

Dashiel Grusky, Frank Moss, Steven Boxer

Version undefined posted 25 March 2022

Posted

Mar 25, 2022

10.26434/chemrxiv-2022-fsq05

Physical Chemistry

Working Paper

Towards time resolved characterization of electrochemical reactions: Electrochemically-Induced Raman Spectroscopy

Luca D'Amario, Maria Bruna Stella, Tomas Edvinsson, Maurizio Persico, Johannes Messinger, Holger Dau

Version undefined posted 25 March 2022

Posted

Mar 25, 2022

10.26434/chemrxiv-2022-zgngr

Biological and Medicinal Chemistry

Working Paper

Fluorescent ligands targeting the intracellular allosteric binding site of the chemokine receptor CCR2

Lara Toy, Max E. Huber, Maximilian F. Schmidt, Dorothee Weikert, Matthias Schiedel

Version undefined posted 25 March 2022

Posted

Mar 25, 2022

10.26434/chemrxiv-2022-wg6cg-v3

Catalysis

Working Paper

Integrated Experimental and Computational K-edge XANES Analysis of Vanadium Catalysts

Prajay Patel, Zheng Lu, Mehrafshan G. Jafari, Cristina Hernandez-Prieto, Pavel Zatsepin, Daniel J. Mindiola, David M. Kaphan, Massimiliano Delferro, A. Jeremy Kropf, Cong Liu

Version undefined posted 25 March 2022

Posted

Mar 25, 2022

10.26434/chemrxiv-2022-g1jqx-v2

Catalysis

Working Paper

Co-design of zinc titanium nitride semiconductor towards durable photoelectrochemical applications

Ann L. Greenaway, Sijia Ke, Theodore Culman, Kevin R. Talley, John S. Mangum, Karen N. Heinselman, Ryan S. Kingsbury, Rebecca W. Smaha, Elisa M. Miller, Kristin A. Persson, John M. Gregoire, Sage R. Bauers, Jeffrey B. Neaton, Adele C. Tamboli, Andriy Zakutayev

Version undefined posted 25 March 2022

Posted

Mar 25, 2022

10.26434/chemrxiv-2022-chbvt-v2

Inorganic Chemistry

Working Paper

A crystalline tri-thorium cluster: σ-aromaticity vs charge-shift bonding

Dariusz Szczepanik

Version undefined posted 25 March 2022

Posted

Mar 25, 2022

10.26434/chemrxiv-2021-qr24p-v4

Biological and Medicinal Chemistry

Working Paper

Accelerating AutoDock VINA with GPUs

Tang Shidi, Chen Ruiqi, Lin Mengru, Lin Qingde, Zhu Yanxiang, Ding Ji, Wu Jiansheng, Hu Haifeng, Ling Ming

Version undefined posted 25 March 2022

Posted

Mar 25, 2022

10.26434/chemrxiv-2021-3qvn2-v4

Catalysis

Working Paper

Spheroplasts preparation boosts the catalytic potential of a terpene cyclase

Ana Isabel Benítez-Mateos, Andreas Schneider, Eimear Hegarty, Bernhard Hauer, Francesca Paradisi

Version undefined posted 25 March 2022

Posted

Mar 25, 2022

10.26434/chemrxiv-2022-w08d0

Theoretical and Computational Chemistry

Working Paper

Deep Learning Models for the Estimation of Free Energy of Permeation of Small Molecules across Lipid Membranes

Prantar Dutta, Deepak Jain, Rakesh Gupta, Beena Rai

Version undefined posted 25 March 2022

Posted

Mar 25, 2022

10.26434/chemrxiv-2022-h2rw7

Biological and Medicinal Chemistry

Working Paper

Chemical Proteomics Reveals Antibiotic Targets of Oxadiazolones in MRSA

Alexander Bakker, Ioli Kotsogianni, Liza Mirenda, Verena Straub, Bogdan Florea, Richard van den Berg, Antonius Janssen, Nathaniel Martin, Mario van der Stelt

Version undefined posted 25 March 2022

Posted

Mar 25, 2022

10.26434/chemrxiv-2022-7gcmd

Organic Chemistry

Working Paper

A unified synthetic strategy to introduce heteroatoms via electrochemical functionalization of alkyl organoboron reagents

Hong Geun Lee, Taek Dong Chung, Su Yong Go, Hyunho Chung, Samuel Jaeho Shin, Sohee An, Ju Hyun Youn, Tae Yeong Im, Ji Yong Kim

Version undefined posted 25 March 2022

Posted

Mar 25, 2022

10.26434/chemrxiv-2021-bvf1l-v2

Organic Chemistry

Working Paper

Stereocontrolled Total Synthesis of Bastimolide B using Iterative Homologation of Boronic Esters

Daniele Fiorito, Selbi Keskin, Joseph Bateman, Malcolm George, Adam Noble, Varinder Aggarwal

Version undefined posted 25 March 2022

Posted

Mar 25, 2022

10.26434/chemrxiv-2022-ngsc5

Catalysis

Working Paper

Strain Release [2p+2s]-Cycloadditions for the Synthesis of [2.1.1]-Bicyclohexanes Initiated by Energy Transfer

Renyu Guo, Yu-Che Chang, Loic Herter, Christophe Salome, Sarah Braley, Thomas Fessard, Michael Brown

Version undefined posted 25 March 2022

Posted

Mar 25, 2022

10.26434/chemrxiv-2022-cg9lb

Polymer Science

Working Paper

Double hydrophilic poly(ethylene glycol)-block-poly(dehydroalanine) four-arm star block copolymers: synthesis and solution behavior

Peter Johannes Mons, Nora Fribiczer, Kathrin Kowalczuk, Purushottam Poudel, Sebastian Seiffert, Felix Helmut Schacher

Version undefined posted 25 March 2022

Posted

Mar 25, 2022

10.26434/chemrxiv-2022-32tvn

Biological and Medicinal Chemistry

Working Paper

Enzyme-Catalysed Spiroacetal Formation in Polyketide Antibiotic Biosynthesis

Oksana Bilyk, Finian Leeper, Marcio Vinicius Bertacine Dias, Peter Leadlay

Version undefined posted 25 March 2022

Posted

Mar 25, 2022

10.26434/chemrxiv-2022-h4v7z

Catalysis

Working Paper

Nitrogen-doped, proton-exchanged Dion-Jacobson layered niobate perovskites for photocatalytic hydrogen generation in solar light

Natalia Kulischow, Roland Marschall

Version undefined posted 25 March 2022

Posted

Mar 25, 2022

10.26434/chemrxiv-2022-m56st

Earth, Space, and Environmental Chemistry

Working Paper

Electrochemical Depolymerization of Lignin in a Biomass-based Solvent

Márcia Gabriely Alves da Cruz, Robin Gueret, Jianhong Chen, Jędrzej Piątek, Mika Sipponen, Marcella Frauscher, Serhiy Budnyk, Bruno Rodrigues, Adam Slabon

Version undefined posted 25 March 2022

Posted

Mar 25, 2022

10.26434/chemrxiv-2022-9164j

Analytical Chemistry

Working Paper

Circular Geometry in Molecular Stream Separation to Facilitate Non-Orthogonal Field-to-Flow Orientation

Sven Kochmann, Nikita A. Ivanov, J.C. Yves Le Blanc, Boris I. Gorin, Sergey N. Krylov

Version undefined posted 25 March 2022

Posted

Mar 25, 2022

10.26434/chemrxiv-2022-3w7gt-v2

Physical Chemistry

Working Paper

Reconstructing Reactivity in Dynamic Host-Guest Systems at Atomistic Resolution: Amide Hydrolysis Under Confinement in the Cavity of a Coordination Cage

Massimo Delle Piane, Luca Pesce, Matteo Cioni, G. M. Pavan

Version undefined posted 25 March 2022

Posted

Mar 25, 2022

10.26434/chemrxiv-2022-hb7v3

Organic Chemistry

Working Paper

A donor-acceptor Stenhouse adduct displaying reversible photoswitching in water and neuronal activity

Rossella Castagna, Galyna Maleeva, Deborah Pirovano, Carlo Matera, Pau Gorostiza

Version undefined posted 25 March 2022

Posted

Mar 25, 2022

10.26434/chemrxiv-2022-0ps7t

Organic Chemistry

Working Paper

Rational Design of Amphiphilic Fluorinated Peptides: Evaluation of Self-Assembly Properties and Hydrogel Formation

Suvrat Chowdhary, Robert Franz Schmidt, Anil Kumar Sahoo, Tiemo tom Dieck, Thomas Hohmann, Boris Schade, Kerstin Brademann-Jock, Andreas F. Thünemann, Roland R. Netz, Michael Gradzielski, Beate Koksch

Version undefined posted 25 March 2022

Posted

Mar 25, 2022

10.26434/chemrxiv-2022-5126l-v2

Theoretical and Computational Chemistry

Working Paper

Mass effects for thermodiffusion in dilute aqueous solutions

Alejandro Diaz-Marquez, Guillaume Stirnemann

Version undefined posted 28 March 2022

Posted

Mar 28, 2022

10.26434/chemrxiv-2022-c0xh5-v2

Polymer Science

Working Paper

Amphiphilic Model Networks Based on PEG and PCL Tetra-Arm Star Polymers with Complementary Reactivity

Carolin Bunk, Lucas Löser, Nora Fribiczer, Hartmut Komber, Lothar Jakisch, Reinhard Scholz, Sebastian Seiffert, Brigitte Voit, Kay Saalwächter, Michael Lang, Frank Böhme

Version undefined posted 28 March 2022

Posted

Mar 28, 2022

10.26434/chemrxiv-2022-dlq4b

Earth, Space, and Environmental Chemistry

Review

Molecular Design of Redox Carriers for Electrochemical CO2 Capture and Concentration

Jeffrey Barlow, Lauren Clarke, Zisheng Zhang, Daniel Bim, Katelyn Ripley, Alessandra Zito, Fikile Brushett, Anastassia Alexandrova, Jenny Yang

Version undefined posted 28 March 2022

Posted

Mar 28, 2022

10.26434/chemrxiv-2022-l464r

Organic Chemistry

Working Paper

Three-Dimensional Fully pi-Conjugated Macrocycles: When 3D-Aromatic and when 2D-Aromatic-in-3D?

Ouissam El Bakouri, Dariusz Szczepanik, Kjell Jorner, Rabia Ayub, Patrick Bultinck, Miquel Solà, Henrik Ottosson

Version undefined posted 28 March 2022

Posted

Mar 28, 2022

10.26434/chemrxiv-2021-7qb90-v3

Theoretical and Computational Chemistry

Working Paper

On the alternating structure of cyclo[18]carbon

Jing-Xuan Zhang, Junjie Yang, Fu Kit Sheong

Version undefined posted 28 March 2022

Posted

Mar 28, 2022

10.26434/chemrxiv-2022-sgq6f

Theoretical and Computational Chemistry

Working Paper

Electronic Communication and Photoinduced Intramolecular Electron Transfer in Hybrid Ru(II)-Re(I) Complexes Using Eigenstate-Based and Diabatic-State-Based Models

Rangsiman Ketkaew

Version undefined posted 28 March 2022

Posted

Mar 28, 2022

10.26434/chemrxiv-2022-40c31-v3

Biological and Medicinal Chemistry

Working Paper

Pyrimidine-2-amines increase susceptibility of methicillin-resistant Staphylococcus aureus to penicillin G

Payton Thomas, Margaret Deming, Aurijit Sarkar

Version undefined posted 28 March 2022

Posted

Mar 28, 2022

10.26434/chemrxiv-2022-5f2cv-v2

Physical Chemistry

Review

Molecular interpretation of single-molecule force spectroscopy experiments with computational approaches

STIRNEMANN Guillaume

Version undefined posted 28 March 2022

Posted

Mar 28, 2022

10.26434/chemrxiv-2022-dwmsv

Catalysis

Working Paper

Visible-light-induced aerobic photocatalytic oxidation of alcohols to carboxylic acids over practical NaBr/NH2-MIL-125(Ti) catalyst system

Xiuzhi Wei, Jianguo liu, Longlong Ma

Version undefined posted 28 March 2022

Posted

Mar 28, 2022

10.26434/chemrxiv-2022-mg5cv

Catalysis

Working Paper

Cobalt-Catalyzed Tandem Deamination, Decarboxylation, and Dehomologation of Primary Amines to Carboxylic Acids in Water

Arup Mukherjee, Deep Chowdhury

Version undefined posted 28 March 2022

Posted

Mar 28, 2022

10.26434/chemrxiv-2022-ght05

Catalysis

Working Paper

CdS Quantum Dots as Potent Photoreductants for Organic Chemistry Enabled by Auger Recombination

Jonas Widness, Daniel Enny, Kaelyn McFarlane-Connelly, Mahilet Miedenbauer, Todd Krauss, Daniel Weix

Version undefined posted 28 March 2022

Posted

Mar 28, 2022

10.26434/chemrxiv-2022-3x02c

Theoretical and Computational Chemistry

Working Paper

Structure-based virtual screening for PDL1 dimerizers: evaluating generic scoring functions

Viet-khoa Tran-nguyen, Saw Simeon, Muhammad Junaid, Pedro Ballester

Version undefined posted 28 March 2022

Posted

Mar 28, 2022

10.26434/chemrxiv-2022-52s4m

Materials Chemistry

Working Paper

Carbon Dioxide Capture at Nucleophilic Hydroxide Sites in Oxidation-Resistant Cyclodextrin-Based Metal-Organic Frameworks

Mary Zick, Suzi Pugh, Jung-Hoon Lee, Alexander Forse, Phillip Milner

Version undefined posted 28 March 2022

Posted

Mar 28, 2022

10.26434/chemrxiv-2022-f1xz2

Inorganic Chemistry

Working Paper

Mechanochemical Synthesis of Phosphonate-based Proton Conducting Metal Organic Frameworks

Biswajit Bhattacharya, Max Rautenberg, Chayanika Das, Franziska Emmerling

Version undefined posted 28 March 2022

Posted

Mar 28, 2022

10.26434/chemrxiv-2022-jgh1c

Catalysis

Working Paper

Photomediated Tandem Sulfonyl Addition-Chemoselective N-Cyclization of o- Alkenyl Aryl Ureas: Direct Assembly of Functionalized Dihydroquinazolinones

Sakamuri Sarath Babu, Gopinath Purushothaman

Version undefined posted 28 March 2022

Posted

Mar 28, 2022

10.26434/chemrxiv-2022-740ds

Organic Chemistry

Working Paper

Design and synthesis of Kekulè and non-Kekulè diradicaloids via radical peri-annulation strategy: the power of seven Clar’s sextets

FEBIN KURIAKOSE, Ökten Üngör, Debashis Sen, Frederic Mentink-Vigier, Xinsong Lin, Shubham Bisht, Robert A. Lazenby, Michael Shatruk, Igor V. Alabugin

Version undefined posted 28 March 2022

Posted

Mar 28, 2022

10.26434/chemrxiv-2022-jnbrc

Polymer Science

Working Paper

Antimicrobial Polymers of Linear and Bottlebrush Architecture: Probing the Membrane Interaction and Physicochemical Properties

Alain Murhimalika Bapolisi, Patrycja Kielb, Marek Bekir, Anne-Catherine Lehnen, Christin Radon, Sophie Laroque, Petra Wendler, Henrike M. Müller-Werkmeister, Matthias Hartlieb

Version undefined posted 28 March 2022

Posted

Mar 28, 2022

10.26434/chemrxiv-2022-tt8v7

Materials Science

Working Paper

Understanding the Role of Charge Storage Mechanisms in the Electrochromic Switching Kinetics of Metal Oxide Nanocrystals

Hsin-Che Lu, Benjamin Z. Zydlewski, Bharat Tandon, Sofia A. Shubert-Zuleta, Delia J. Milliron

Version undefined posted 28 March 2022

Posted

Mar 28, 2022

10.26434/chemrxiv-2022-hsf4p

Inorganic Chemistry

Working Paper

On the experimental determination of 4f-4f intensity parameters from the emission spectra of europium (III) compounds

Lucca Blois, Albano Carneiro Neto, Ricardo Longo, Israel Costa, Tiago Paolini, Hermi Brito, Oscar Malta

Version undefined posted 28 March 2022

Posted

Mar 28, 2022

10.26434/chemrxiv-2022-m1nn9

Biological and Medicinal Chemistry

Review

The progress and promise of RNA medicine—an arsenal of targeted treatments

Janet Sasso, Barbara Ambrose, Rumiana Tenchov, Ruchira Datta, Matthew Basel, Robert DeLong, Qiongqiong Zhou

Version undefined posted 29 March 2022

Posted

Mar 29, 2022

10.26434/chemrxiv-2022-nmmxh

Inorganic Chemistry

Working Paper

Benchmarking the dynamic luminescent properties and UV stability of B18H22-based materials

Kierstyn Anderson, Ash Hua, John Plumley, Austin Ready, Arnold Rheingold, Thomas Peng, Peter Djurovic, Christopher Kerestes, Neil Snyder, Andrew Andrews, Justin Caram, Alexander Spokoyny

Version undefined posted 29 March 2022

Posted

Mar 29, 2022

10.26434/chemrxiv-2022-h70dk

Materials Chemistry

Working Paper

Influence of amide topology on the self-assembly and charge transport of hydrogen-bonded semiconductors

Nelson Ricardo Avila-Rovelo, Gabriel Martinez, Wakana Matsuda, Stephan Sinn, Patrique Lévêque, Duncan Schwaller, Philippe Mesini, Shu Seki, Amparo Ruiz Carretero

Version undefined posted 29 March 2022

Posted

Mar 29, 2022

10.26434/chemrxiv-2022-69pfp

Physical Chemistry

Working Paper

Unravelling free volume in branched-cation ionic liquids based on silicon

Eduards Bakis, Kateryna Goloviznina, Inês Vaz, Diana Sloboda, Valda Valkovska, Igors Klimenkovs, Agilio Padua, Margarida Costa Gomes, Daniels Hazens

Version undefined posted 29 March 2022

Posted

Mar 29, 2022

10.26434/chemrxiv-2022-br6r2

Theoretical and Computational Chemistry

Working Paper

Time Evolution of Entanglement of Electrons and Nuclei and Partial Traces in Ultrafast Photochemistry

Martin Blavier, Raphael D. Levine, Francoise Remacle

Version undefined posted 29 March 2022

Posted

Mar 29, 2022

10.26434/chemrxiv-2022-62w47

Inorganic Chemistry

Review

Halogen Bonding and Chalcogen Bonding Mediated Sensing

Robert Hein, Paul D. Beer

Version undefined posted 29 March 2022

Posted

Mar 29, 2022

10.26434/chemrxiv-2022-pvn9f

Catalysis

Working Paper

New generation of nitrenium salts: catalytic hydrosilylation of imines and a mechanism of action of nitrogen Lewis acids

Kuldeep Singh, Idan Avigdori, Alexander Kaushansky, Natalia Fridman, Mark Gandelman

Version undefined posted 29 March 2022

Posted

Mar 29, 2022

10.26434/chemrxiv-2022-q2lrg

Chemical Education

Working Paper

The Kasi Learning System – Providing Blind and Low Vision Students Independence in Studying Diagrams

Sarah Wegwerth, Gianna Manchester, Julia Winter

Version undefined posted 29 March 2022

Posted

Mar 29, 2022

10.26434/chemrxiv-2022-tdx0v

Materials Chemistry

Working Paper

Using Metal Substrate to Enhance the Reactivity of Graphene towards Diels-Alder Reactions

Xiaojian Yang, Feiran Chen, Min Kim, Haitao Liu, Lawrence Wolf, Mingdi Yan

Version undefined posted 29 March 2022

Posted

Mar 29, 2022

10.26434/chemrxiv-2022-14tmh

Theoretical and Computational Chemistry

Working Paper

Impact of Remdesivir Incorporation Along the Primer Strand on SARS-CoV-2 RNA-dependent RNA polymerase

Sehr Naseem-Khan, Madison B. Berger, Emmett M. Leddin, Yazdan Maghsoud, G. Andrés Cisneros

Version undefined posted 29 March 2022

Posted

Mar 29, 2022

10.26434/chemrxiv-2022-4s2c7-v2

Inorganic Chemistry

Working Paper

Reactivity of a Unique Si(I)-Si(I)-based η2-bis(silylene) Iron Complex

Zhiyuan He, Liu Lingyu, Felix de Zwart, Xiaolian Xue, Andreas Ehlers, KaKing Yan, Serhiy Demeshko, Jarl Ivar van der Vlugt, Bas de Bruin, Jeremy Krogman

Version undefined posted 29 March 2022

Posted

Mar 29, 2022

10.26434/chemrxiv-2022-qpr59

Organic Chemistry

Working Paper

Synthesis and styrene copolymerization of alkoxy ring-substituted 2-methoxyethyl phenylcyanoacrylates

Christian Lopez, Monica A. Martinez, Emma L. Melendez-Scherer, Alyssa Nunez, Kyle J. Ochwat, Presley O’Neil, Michal P. Papierz, Limariz Rebolledo, Alyssa D. Spires, Sara Rocus, William Schjerven, Gregory B. Kharas

Version undefined posted 29 March 2022

Posted

Mar 29, 2022

10.26434/chemrxiv-2022-qqt8x

Catalysis

Working Paper

Efficient machine learning based surrogate models for surface kinetics by approximating the rates of the rate-determining steps

Felix Döppel, Martin Votsmeier

Version undefined posted 29 March 2022

Posted

Mar 29, 2022

10.26434/chemrxiv-2022-qjcs5

Catalysis

Working Paper

The (Not So) Simple Prediction of Enantioselectivity - A Pipeline for High-Fidelity Computations

Rubén Laplaza, Jan-Grimo Sobez, Matthew Wodrich, Markus Reiher, Clémence Corminboeuf

Version undefined posted 29 March 2022

Posted

Mar 29, 2022

10.26434/chemrxiv-2022-qpvt0

Analytical Chemistry

Working Paper

Point-of-care SARS-CoV-2 sensing using lens-free imaging and a deep learning-assisted quantitative agglutination assay

Colin Potter, Yanmei Hu, Zhen Xiong, Jun Wang, Euan McLeod

Version undefined posted 29 March 2022

Posted

Mar 29, 2022

10.26434/chemrxiv-2022-dwhvx

Organic Chemistry

Working Paper

Sustainable and Scalable Synthesis of Noroxymorphone via a Key Electrochemical N-Demethylation Step

Florian Sommer, Roman Gerber Aeschbacher, Urs Thurnheer, C. Oliver Kappe, David Cantillo

Version undefined posted 29 March 2022

Posted

Mar 29, 2022

10.26434/chemrxiv-2022-9z9g2

Analytical Chemistry

Working Paper

Solid Phase Extraction on Reverse Phase Chromatographic Media Subjected to Stresses Expected for Extraterrestrial Implementation

Jerome Ferrance

Version undefined posted 29 March 2022

Posted

Mar 29, 2022

10.26434/chemrxiv-2022-zxwhj

Analytical Chemistry

Working Paper

Testing of Ion Exchange Chromatography Media for Extraterrestrial in situ Sample Preparation on Liquid Samples

Jerome Ferrance

Version undefined posted 29 March 2022

Posted

Mar 29, 2022

10.26434/chemrxiv-2022-99ln9

Materials Science

Working Paper

Anti-infective DNase I Coatings on Polydopamine Functionalized Titanium Surfaces by Alternating Current Electrophoretic Deposition

Merve K. Aktan, Marie Van der Gucht, Hanne Hendrix, Greetje Vande Velde, Kitty Baert, Tom Hauffman, Manuela S. Killian, Rob Lavigne, Annabel Braem

Version undefined posted 29 March 2022

Posted

Mar 29, 2022

10.26434/chemrxiv-2022-0dfs3

Catalysis

Working Paper

Zero-gap bipolar membrane electrolyzer for carbon dioxide reduction using acid-tolerant molecular electrocatalysts

Bhavin Siritanaratkul, Mark Forster, Francesca Greenwell, Preetam K. Sharma, Eileen H. Yu, Alexander J. Cowan

Version undefined posted 29 March 2022

Posted

Mar 29, 2022

10.26434/chemrxiv-2022-6m0wp

Biological and Medicinal Chemistry

Working Paper

Identification of histone peptide binding specificity and small molecule ligands for the bromodomains of TRIM33α and TRIM33β

Angelina Sekirnik, Jessica Reynolds, Larissa See, Joseph Bluck, Amy Scorah, Cynthia Tallant, Bernadette Lee, Katarzyna Leszczynska, Rachel Grimley, Ian Storer, Marta Malattia, Sara Crespillo, Sofia Caria, Stephanie Duclos, Ester Hammond, Stefan Knapp, Garrett Morris, Fernanda Duarte, Philip Biggin, Stuart Conway

Version undefined posted 29 March 2022

Posted

Mar 29, 2022

10.26434/chemrxiv-2022-vnf6p

Biological and Medicinal Chemistry

Working Paper

Pose Classification using 3D Atomic Structure-Based Neural Networks Applied to Ion Channel-Ligand Docking

Heesung Shim, Hyojin Kim, Jonathan Allen, Heike Wulff

Version undefined posted 29 March 2022

Posted

Mar 29, 2022

10.26434/chemrxiv-2022-q8cpx

Analytical Chemistry

Working Paper

A tracer gas study of ventilation and air movement to inform potential SARS-CoV-2 airborne transmission

Kathryn Linge, Julian Palmer, Angela Downey, Karina Soukos, Jacky Cailes, Michael Walker, Ewald Swinny

Version undefined posted 30 March 2022

Posted

Mar 30, 2022

10.26434/chemrxiv-2022-2rt0t

Physical Chemistry

Working Paper

Time-independent desorption hysteresis in liquid phase sorption experiments: the concept and the models based on gate-sorption site coupling

Mikhail Borisover

Version undefined posted 30 March 2022

Posted

Mar 30, 2022

10.26434/chemrxiv-2022-mpc1s

Biological and Medicinal Chemistry

Working Paper

First fluorescent acetylspermidine deacetylation assay for HDAC10 identifies selective inhibitors with cellular target engagement

Daniel Herp, Johannes Ridinger, Dina Robaa, Stephen A. Shinsky, Karin Schmidtkunz, Talha Z. Yesiloglu, Theresa Bayer, Raphael R. Steimbach, Corey J. Herbst-Gervasoni, Annika Merz, Christophe Romier, Peter Sehr, Nikolas Gunkel, Aubry K. Miller, David W. Christianson, Ina Oehme, Wolfgang Sippl, Manfred Jung

Version undefined posted 30 March 2022

Posted

Mar 30, 2022

10.26434/chemrxiv-2022-pqhtn-v4

Energy

Working Paper

High-Throughput and Data Driven Strategies for the Design of Deep-Eutectic Solvent Electrolytes

Jaime Rodriguez, Maria Politi, Stuart Adler, David Beck, Lilo Pozzo

Version undefined posted 30 March 2022

Posted

Mar 30, 2022

10.26434/chemrxiv-2022-tsh19

Analytical Chemistry

Working Paper

Evaluating new blends of HFE-7100 iodine α-naphthoflavone sprays for fingermark development

Kristen Clarke, Matthew Krosch, Antonio Martinez, William Gee

Version undefined posted 30 March 2022

Posted

Mar 30, 2022

10.26434/chemrxiv-2022-qhs3m

Physical Chemistry

Working Paper

Site Specific NMR Characterization of Abeta-40 Oligomers Cross Seeded by Abeta-42 Oligomers

Han-Wen Chang, Ho-I Ma, Yi-Shan Wu, Ming-Che Lee, Eric Chung-Yueh Yuan, Shing-Jong Huang, Yu-Sheng Cheng, Meng-Hsin Wu, Ling-Hsien Tu, Jerry Chun Chung Chan

Version undefined posted 30 March 2022

Posted

Mar 30, 2022

10.26434/chemrxiv-2022-tfhx6

Catalysis

Working Paper

Theoretical Inspection of TM-P4C Single-Atom Electrocatalyst: Ultra-High Performance for bifunctional Oxygen Reduction and Evolution Reactions

Guan Chaohong, Runxin Ouyang, Hong Zhu, Yangyang Xie

Version undefined posted 30 March 2022

Posted

Mar 30, 2022

10.26434/chemrxiv-2021-3jt06-v2

Biological and Medicinal Chemistry

Review

Chemical Diversity and Biological Activities of Anthraquinones Derived from Marine Fungi: A Comprehensive Update

Mohamed Sebak, Fatma Molham, Mohamed A. Tammam, Amr El-Demerdash

Version undefined posted 30 March 2022

Posted

Mar 30, 2022

10.26434/chemrxiv-2022-9d2ht

Biological and Medicinal Chemistry

Working Paper

Design and Application of an Immobilized Protein Kinase

Dalton Deane, Thomas Cope, Anna Schulz, Edward Bennett, Robert Hughes

Version undefined posted 30 March 2022

Posted

Mar 30, 2022

10.26434/chemrxiv-2022-c6wf5

Materials Science

Working Paper

Novel (super)hard SiCN from crystal chemistry and first principles

Samir F. Matar, Jean Etourneau, Vladimir L. Solozhenko

Version undefined posted 30 March 2022

Posted

Mar 30, 2022

10.26434/chemrxiv-2022-l9g14

Organic Chemistry

Working Paper

Silicon Substitution Expands the Repertoire of Si-Rhodamine Fluorescent Probes

Desaboini Nageswara Rao, Xincai Ji, Stephen Miller

Version undefined posted 30 March 2022

Posted

Mar 30, 2022

10.26434/chemrxiv-2022-b04k0

Organic Chemistry

Working Paper

Post-synthetic modification of a porous hydrocarbon cage to give a discrete Co24 organometallic complex

Chriso Thomas, Weibin Liang, Dan Preston, Christian Doonan, Nicholas White

Version undefined posted 30 March 2022

Posted

Mar 30, 2022

10.26434/chemrxiv-2022-9gw50

Materials Science

Working Paper

Enhancing Li-ion Transport in Solid Electrolytes by Confined Water

Yutong Li, Shitong Wang, Jin Leng, Zunqiu Xiao, Zhongtai Zhang, Tao Gao, Zilong Tang

Version undefined posted 30 March 2022

Posted

Mar 30, 2022

10.26434/chemrxiv-2022-jgxc7

Materials Science

Working Paper

Autonomous retrosynthesis of nanoscale structures via spectral shape matching

Kiran Vaddi, Huat Thart Chiang, Lilo D Pozzo

Version undefined posted 30 March 2022

Posted

Mar 30, 2022

10.26434/chemrxiv-2022-dmn8w

Agriculture and Food Chemistry

Review

Volcanic ash as multi-nutrient mineral fertilizer: science and early applications

Rosaria Ciriminna, Antonino Scurria, Giuseppe Tizza, Mario Pagliaro

Version undefined posted 30 March 2022

Posted

Mar 30, 2022

10.26434/chemrxiv-2022-brsxc

Materials Chemistry

Working Paper

Unraveling Molecular Assembly and Tracking Lipid Droplets Dynamics using Fluorescent Phenanthroimidazole Derivatives

Subhankar Kundu, Bahadur Sk, Nitu Saha, Tapas Dutta, Subhadeep Das, Raghuvir Tomar, Abhijit Patra

Version undefined posted 30 March 2022

Posted

Mar 30, 2022

10.26434/chemrxiv-2022-dtxhd

Energy

Working Paper

Understanding reversibility of lithium–oxygen batteries based on LiOH formation and decomposition

Xiahui Zhang, Panpan Dong, Seunghyo Noh, Xianghui Zhang, Younghwan Cha, Su Ha, Ji-Hoon Jang, Min-Kyu Song

Version undefined posted 30 March 2022

Posted

Mar 30, 2022

10.26434/chemrxiv-2022-cfjgn

Chemical Engineering and Industrial Chemistry

Working Paper

Study on the tolerance of low-temperature CO methanation with single pulse experiments

Jens Friedland, Thomas Turek, Robert Güttel

Version undefined posted 31 March 2022

Posted

Mar 31, 2022

10.26434/chemrxiv-2022-54jpx

Catalysis

Working Paper

Epoxide Hydrogenolysis Catalyzed by Ruthenium PNN and PNP Pincer Complexes

Fallyn Kirlin, Olivia Borden, Marianna Head, Sophie Kelly, Anthony Chianese

Version undefined posted 31 March 2022

Posted

Mar 31, 2022

10.26434/chemrxiv-2022-pr5rc-v2

Physical Chemistry

Working Paper

Substituent Control of Tribofilm Growth under Mechanochemical Conditions

Jie Zhang, James Ewen, Hugh Spikes

Version undefined posted 31 March 2022

Posted

Mar 31, 2022

10.26434/chemrxiv-2022-w14dp-v3

Materials Chemistry

Working Paper

Effects of Ion Adsorption on Graphene Oxide Films and Interfacial Water Structure: A Molecular-Scale Description

Amanda Carr, Raju Kumal, Wei Bu, Ahmet Uysal

Version undefined posted 31 March 2022

Posted

Mar 31, 2022

10.26434/chemrxiv-2022-2dbzj-v3

Physical Chemistry

Working Paper

Why Do Liquids Mix? The Mixing of Protic Ionic Liquids Sharing the Same Cation is Apparently Driven by Enthalpy, not Entropy

Benjamin Golub, Daniel Ondo, Ralf Ludwig, Dietmar Paschek

Version undefined posted 31 March 2022

Posted

Mar 31, 2022

10.26434/chemrxiv-2022-6zqq9-v3

Organic Chemistry

Working Paper

Concise Syntheses of ent-Aquilanol A and Aquilanol B via Retro-cycloisomerization of (-)-Caryophyllene Oxide. Access to Medium-sized Oxygenated Carbocyclic Scaffolds

Anastasia Maliori, Theodora Athanasiadou, Venetia Psomiadou, Christos Stathakis

Version undefined posted 31 March 2022

Posted

Mar 31, 2022

10.26434/chemrxiv-2022-2xrx4

Materials Chemistry

Working Paper

Controlled synthesis of SPION@SiO2 nanoparticles using design of experiments

Clarissa Harman, Niamh Mac Fhionnlaoich, Aaron King, Joseph Manning, Wu Lin, Peter Scholes, Stefan Guldin, Gemma-Louise Davies

Version undefined posted 31 March 2022

Posted

Mar 31, 2022

10.26434/chemrxiv-2022-fg22h

Biological and Medicinal Chemistry

Working Paper

Enzyvitands: versatile evolvable colorimetric chembioreceptors

Thibaud Rossel, zhang Bing, Raphael Gobat

Version undefined posted 31 March 2022

Posted

Mar 31, 2022

10.26434/chemrxiv-2021-ghnkr-v7

Nanoscience

Working Paper

Probing Thermodynamics, Kinetics and Structural Details of Multivalent Lectin-Glycan Interactions by Quantum Dot-FRET

James Hooper, Yuanyuan Liu, Darshita Budhadev, Dejian Zhou, Yuan Guo

Version undefined posted 31 March 2022

Posted

Mar 31, 2022

10.26434/chemrxiv-2022-744pt

Organic Chemistry

Working Paper

Diastereoselectivity is in the Details: Minor Changes Yield Major Improvements to the Synthesis of Bedaquiline

Sarah Mear, Tobias Lucas, Grace Ahlqvist, Juliana Robey, Jule-Philipp Dietz, Pankaj Khairnar, Sanjay Maity, Corshai Williams, David Snead, Ryan Nelson, Till Opatz, Timothy Jamison

Version undefined posted 31 March 2022

Posted

Mar 31, 2022

10.26434/chemrxiv-2022-cp3g8

Catalysis

Working Paper

Transient behavior of CO and CO2 hydrogenation on Fe@SiO2 core-shell model catalysts – A stoichiometric analysis of experimental data

Christian Zambrzycki, Robert Güttel

Version undefined posted 31 March 2022

Posted

Mar 31, 2022

10.26434/chemrxiv-2022-bx33b

Organic Chemistry

Working Paper

A Concise Biocatalytic Synthesis of Pretomanid

Yuxuan Ye, Todd Hyster

Version undefined posted 31 March 2022

Posted

Mar 31, 2022

10.26434/chemrxiv-2022-3ngrf

Chemical Engineering and Industrial Chemistry

Working Paper

Microbubble Enhanced Bitumen Separation from Tailing Slurries with High Solid Contents

Kaiyu Zhou, Somasekhara Gound Sontti, Joe Zhou, Payman Esmaeili, Xuehua Zhang

Version undefined posted 31 March 2022

Posted

Mar 31, 2022

10.26434/chemrxiv-2022-48jd1

Chemical Engineering and Industrial Chemistry

Working Paper

Batch-Screening Guided Continuous Flow Synthesis of the Metal-organic Framework HKUST-1 in a Millifuidic Droplet Reactor

Rajasi Shukre, Thomas Ericson, Daniel Unruh, Hannah Harbin, Anthony Cozzolino, Chau-Chyun Chen, Siva Vanapalli

Version undefined posted 31 March 2022

Posted

Mar 31, 2022

10.26434/chemrxiv-2022-bwr46

Materials Chemistry

Working Paper

An injectable, naproxen-conjugated, supramolecular hydrogel with ultra-low critical gelation concentration - prepared from a known folate receptor ligand

Carlos Oliveira, Sérgio Veloso, Elisabete Castanheira, Loic Hilliou, Renato Pereira, David Pereira, José Alberto Martins, Paula Ferreira, Peter Jervis

Version undefined posted 31 March 2022

Posted

Mar 31, 2022

10.26434/chemrxiv-2022-snfj4

Catalysis

Working Paper

Family 1 glycosyltransferases (GT1, UGTs) are subject to dilution-induced inactivation and low chemo stability towards their own acceptor substrates

David Teze, Gonzalo Bidart, Ditte Welner

Version undefined posted 31 March 2022

Posted

Mar 31, 2022

10.26434/chemrxiv-2022-18xnr

Archive March 2022

Describing the photo-isomerization of a retinal chromophore model with coupled and quantum trajectories

Mechanically Enhanced Proline Ring-Opening in Proteins

(Bio)degradable and Biocompatible Nano-Objects from Polymerization-Induced and Crystallization-Driven Self-Assembly

RanDepict - Random Chemical Structure Depiction Generator

Carbodefluorination via a carbene-initiated rearrangement strategy

All-fluorescence white organic light-emitting diodes with record-beating power efficiencies over 130 lm W‒1 and small roll-offs

An All-Organic Photochemical Magnetic Switch with Bistable Spin States

Membrane Catalysed Formation of Nucleotide Clusters and Its Role in the Origins of Life

Selective cellular probes for mammalian thioredoxin reductase TrxR1: rational design of RX1, a modular 1,2-thiaselenane redox probe

Machine learned calibrations to high-throughput molecular excited state calculations

Spectroscopic characterization of rare events in colloidal particle stochastic thermodynamics

Design and Synthesis of a Zeolitic Organic Framework

Hidden Heterometallic Interaction Emerges from Resonant Inelastic X-ray Scattering in Luminescent Tb–Pt Molecules

Resonance between dithiocarbamates and thioureide mesomeres coupled to metal−hydrogen anagostic bond transforming under pressure

Fluorine in Medicinal Chemistry: In Perspective to COVID-19

The Molecular and Electronic Structure of Isolated Platinum Sites Enabled by Expedient Measurement of 195Pt Chemical Shift Anisotropy

Bacterial Associates of a Desert Specialist Fungus-Growing Ant Antagonize Competitors with a Nocamycin Analog

Identifying signatures of proteolytic stability and monomeric propensity in O-glycosylated insulin using molecular simulation

Defluorinative Carboimination of Trifluoromethyl Ketones

Visible-Light-Induced Phosgenation Reaction of Amines by Oxygenation of Chloroform Using Chlorine Dioxide

Multimodal spectroscopy with chemometrics for the forensic analysis of Western Australian sandy soils

INAQS, a generic interface for non-adiabatic QM/MM dynamics: Design, implementation, and validation for GROMACS/Q-CHEM simulations

Regioselective Fluoroalkylphosphorylation of Unactivated Alkenes via Radical–Mediated Alkoxylphosphane Rearrangement

Hollow cathode discharge ionization mass spectrometry: detection, quantification and gas phase ion-molecule reactions of explosives and related compounds

A Multiple-Technique Approach to Inferring Bio-electrochemical Reaction Parameters

Fluorescence Quenching of Xanthene Dyes during Amide Bond Formation using DMTMM

Active Template Strategy for the Preparation of Interlocked Nanocarbons

Synthesis and styrene copolymerization of novel bromo, chloro, methoxy, and methyl ring-disubstituted isobutyl phenylcyanoacrylates

Grazing-Incidence Texture Tomography of a Patterned Organic Semiconductor Film

Electrochemical Oxidative Rearrangement of Tetrahydro-β-carbolines in Zero-gap Flow Cell

Large Scale Study of Ligand-Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols

Predicting spinel solid solutions using a random atom substitution method

LabInform: A Modular Laboratory Information System Built From Open Source Components

From molecular adsorption to decomposition of methanol on various ZnO facets: A Periodic DFT study.

Doping nature of group V elements in ZnO single crystals grown from melts at high pressure

Molecular dynamics simulations reveal the importance of conformational changes, glycosylation, mutations, and drug repurposing for the Sars-Cov-2 spike protein

Tension-Induced Phase Transformation and Anomalous Poisson Effect in Violet Phosphorene

Using core-hole reference states for calculating X-ray photoelectron and emission spectra

Efficient pretreatment using dimethyl isosorbide as a biobased solvent for potential complete biomass valorization

Automated Bioanalytical Workflow for Ligand Binding Based Pharmacokinetic Assay Development

Empowering Visible Light Catalysis: Brominative Dearomatizationof Biaryl Ynones

Anharmonic Coupling of Stretching Vibrations in Ice: A Periodic VSCF and VCI Description

Low Salinity Water and Foam Flooding in Sandstone Reservoirs Bearing Heavy Oil

Umpolung of Indoles: Triflic Acid-Mediated C3-Regioselective Hydroarylation of N-H Indoles

NMR snapshots of nascent chains emerging from the ribosome during biosynthesis

Enantioselective Synthesis of Versatile Stereogenic-at-P(V) Building Blocks via Hydrogen-Bond-Donor Catalysis

Tetraanionic arachno-Carboranyl Ligand Imparts Strong Axiality to Terbium(III) Single-Molecule Magnets

Recycling of Carbon Fiber Reinforced Polymers in a Subcritical Acetic Acid Solution

The Influence of molecular design on structure-property relationships of a supramolecular polymer prodrug

Enhanced methanol production over non-promoted Cu-MgO-Al2O3 materials with ex-solved 2 nm Cu particles: Insights from an Operando spectroscopic study

Transformer Oil Nanofluids by Two Dimensional hexagonal Boron Nitride Nanofillers

Defining the Temperature of an Isolated Molecule

Spike selection in SARS-CoV-2 variants across different geographical regions reveals unique signature patterns and differential stability with drug interaction

A database of chemical compositions of Persian medicinal herbs

Steering the Mechanism of the Furan-Maleimide Retro-Diels-Alder Reaction to a Sequential Pathway with an External Mechanical Force

Potential COVID-19 therapies from computational repurposing of drugs and natural products against the SARS-CoV-2 helicase

Synthesis and styrene copolymerization of novel fluoro and iodomethoxy ring-disubstituted isobutyl phenylcyanoacrylates

Basis Set Dependence of Optical Rotation Calculations with Different Choices of Gauge

Gram-scale asymmetric synthesis of fluorinated amino acids using a chiral nickel(II) complex

Biology-directed and in silico-aided design liberates a potent, simplified and ipomoeassin-F-derived Sec61 inhibitor

Ultra-stable Transformer Oil nanofluids with significant AC Breakdown Voltage enhancement at ultra-low filler fraction of functionalized boron nitride nanosheets

Monothia [22]pentaphyrin(2.0.1.1.0): A core modified isomer of Sapphyrin

Investigating educators’ perspectives towards systems thinking in chemistry education from international contexts

Microfluidic Chain Reaction of Structurally Programmed Capillary Flow Events

Light-Driven Molecular Motors Embedded in Covalent Organic Frameworks

Sooting tendencies of terpenes and hydrogenated terpenes as sustainable transportation biofuels

Visualizing the entire range of noncovalent interactions in nanocrystalline hybrid material using 3D electron diffraction

Dynamic Catalysis Fundamentals: II. Consequences of scaling relationships on mechanisms and kinetics

A flexible and scalable scheme for mixing computed formation energies from different levels of theory

Structure and magnetic properties of Ni4V3O10, an antiferromagnet with three types of vanadium-oxygen polyhedra

Hydride-like NH2δ- species-driven reductive amination over Co@CoO catalyst

Stable acceptor-donor-acceptor type open-shell diradical with ultra-narrow bandgap and efficient photothermal conversion

Density Functional Tight Binding Calculations for Probing Electronic-Excited States of Large Systems

Beyond Atoms and Bonds: Contextual Explainability via Molecular Graphical Depictions

Modulating Noncovalent and Covalent Forces to Control Inverse Phosphocholine Lipid Self-Assembly on Inorganic Surfaces

Conformality of atomic layer deposition in microchannels: impact of process parameters on the simulated thickness profile

Divide-and-conquer: a flexible deep learning strategy for exploring metabolic heterogeneity from mass spectrometry imaging data

Bridging Database Analysis with Microrheology to Reveal Super-Hydrodynamic Conductivity Scaling Regimes in Ionic Liquids

X-band Parallel-Mode and Multifrequency Electron Paramagnetic Resonance Spectroscopy of S = 1/2 Bismuth Centers