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

Posted

Mar 01, 2022

10.26434/chemrxiv-2022-ccr9b

Physical Chemistry

Review

Mechanically Enhanced Proline Ring-Opening in Proteins

Jan Hoh

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Posted

Mar 03, 2022

10.26434/chemrxiv-2022-lddzf

Physical Chemistry

Working Paper

Defining the Temperature of an Isolated Molecule

Mario BARBATTI

Posted

Mar 03, 2022

10.26434/chemrxiv-2022-5kr7s-v2

Organic Chemistry

Working Paper

Beyond strain release: Delocalisation-enabled organic reactivity

Alistair Sterling, Russell Smith, Edward Anderson, Fernanda Duarte

Posted

Mar 03, 2022

10.26434/chemrxiv-2021-n0xm9-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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Posted

Mar 07, 2022

10.26434/chemrxiv-2022-kbb2w

Chemical Education

Working Paper

Integrating Python into Physical Chemistry Lab

Marie van Staveren

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Posted

Mar 08, 2022

10.26434/chemrxiv-2022-gj54j

Catalysis

Working Paper

Proton Independent Electrocatalytic Transfer Hydrogenation of Styrene with [(tBuPCP)Ir(H)(Cl)] and Water

Patrick Mollik, Alexander M. Frantz, Dominik P. Halter

Posted

Mar 08, 2022

10.26434/chemrxiv-2022-5r738

Theoretical and Computational Chemistry

Working Paper

Binding Reactions at Finite Systems

Ronen Zangi

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

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

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

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

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

Posted

Mar 08, 2022

10.26434/chemrxiv-2022-9jx4k

Materials Chemistry

Working Paper

Studying the adsorption of emerging organic contaminants in zeolites with dispersion-corrected density functional theory calculations: From numbers to recommendations

Michael Fischer

Posted

Mar 08, 2022

10.26434/chemrxiv-2022-nz7rz

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Posted

Mar 14, 2022

10.26434/chemrxiv-2022-bcs9h

Nanoscience

Working Paper

Photochemical approach for multiplexed biofunctionalisation of GaAs

Bárbara Santos Gomes, Francesco Masia

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

Posted

Mar 15, 2022

10.26434/chemrxiv-2022-2ljhn

Theoretical and Computational Chemistry

Working Paper

How to achieve a successful Heck--Matsuda reaction based nickel complexes: Theoretical investigation of mechanistic insights aiming potencial experimental conditions and reagents

Natália Lussari, Carlos R. D. Correia, Ataualpa A. C. Braga

Posted

Mar 15, 2022

10.26434/chemrxiv-2022-7bskx

Materials Chemistry

Working Paper

Polyelectrolyte Complex-Covalent Interpenetrating Polymer Network Hydrogels

Defu Li, Tobias Göckler, Ute Schepers, Samanvaya Srivastava

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Posted

Mar 15, 2022

10.26434/chemrxiv-2022-3h74c

Theoretical and Computational Chemistry

Review

Spin-Flip TDDFT for Photochemistry

John Herbert, Aniket Mandal

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Beyond strain release: Delocalisation-enabled organic reactivity

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