Archive | ChemRxiv | Cambridge Open Engage

Biological and Medicinal Chemistry

Working Paper

Investigating the Antiviral Therapeutic Potentialities of Marine Polycyclic Lamellarin Pyrrole Alkaloids as Promising Inhibitors for SARS-CoV-2 and Zika Main Proteases (Mpro)

Florbela Pereira, Loay Bedda, Mohamed A. Tammam, Abdul Kader Alabdullah, Reem K. Arafa, Amr El-Demerdash

Version undefined posted 03 October 2022

Posted

Oct 03, 2022

10.26434/chemrxiv-2022-z0vw1

Chemical Engineering and Industrial Chemistry

Working Paper

Dephosphorization of Nitric Acid Solutions from the Leaching of Monazite Ferrous Ores under Hydrothermal Conditions

Dmitry Kuzmin, Natalia Gudkova, Marina Leskiv, Anna Kuzmina, Vladimir Kuzmin

Version undefined posted 03 October 2022

Posted

Oct 03, 2022

10.26434/chemrxiv-2022-6whfn

Organic Chemistry

Working Paper

Synthesis, Properties, and Intermolecular Interactions in the Solid States of π-Congested X-Shaped 1,2,4,5-Tetra(9-anthryl)benzenes

Tomohiko Nishiuchi, Shino Takeuchi, Yuta Makihara, Ryo Kimura, Shohei Saito, Hiroyasu Sato, Takashi Kubo

Version undefined posted 03 October 2022

Posted

Oct 03, 2022

10.26434/chemrxiv-2022-5fdnf-v2

Analytical Chemistry

Working Paper

psm_utils: A high level Python API for parsing and handling peptide-spectrum-matches and proteomics search results

Ralf Gabriels, Arthur Declercq, Robbin Bouwmeester, Sven Degroeve, Lennart Martens

Version undefined posted 03 October 2022

Posted

Oct 03, 2022

10.26434/chemrxiv-2022-9506r

Materials Chemistry

Working Paper

Highly Efficient Light Harvesting of Eu(III) Complex in a Host-Guest Film by Triplet Sensitization

Shiori Miyazaki, Kenichi Goushi, Yuichi Kitagawa, Yasuchika Hasegawa, Chihaya Adachi, Kiyoshi Miyata, Ken Onda

Version undefined posted 03 October 2022

Posted

Oct 03, 2022

10.26434/chemrxiv-2022-qpcfh

Materials Science

Working Paper

Gelation kinetics of thiol-methylsulfone (MS) hydrogel formulations for 3D cell culture

Adrián de Miguel-Jiménez, Bastian Ebeling, Julieta I. Paez, Claudia Fink-Straube, Samuel Pearson, Aranzazu del Campo

Version undefined posted 03 October 2022

Posted

Oct 03, 2022

10.26434/chemrxiv-2022-svh1x

Energy

Working Paper

Recharging Upconversion: Revealing Rubrene’s Replacement

Colette Sullivan, Lea Nienhaus

Version undefined posted 03 October 2022

Posted

Oct 03, 2022

10.26434/chemrxiv-2022-f2r01

Theoretical and Computational Chemistry

Working Paper

Explaining molecular properties with natural language

Heta A. Gandhi, Andrew D. White

Version undefined posted 03 October 2022

Posted

Oct 03, 2022

10.26434/chemrxiv-2022-v5p6m-v3

Biological and Medicinal Chemistry

Working Paper

LFQ-based peptide and protein intensity downstream analysis

Mingze Bai, Jingwen Deng, Chengxin Dai, Julianus Pfeuffer, Yasset Perez-Riverol

Version undefined posted 03 October 2022

Posted

Oct 03, 2022

10.26434/chemrxiv-2022-x18d5

Organic Chemistry

Working Paper

A General Co-Catalytic Hydrothiolation of gem-Difluoroalkenes

Jacob Sorrentino, Ryan Herrick, Mohammed Abd El-Gaber, Ahmed Abdelazem, Ankit Kumar, Ryan Altman

Version undefined posted 03 October 2022

Posted

Oct 03, 2022

10.26434/chemrxiv-2022-txxbr

Catalysis

Review

Progress of electrochemical Synthesis of Nitric Acid: Catalyst Design-Mechanistic insights-Protocol-Challenges

Ashadul Adalder, Sourav Paul, Uttam Kumar Ghorai

Version undefined posted 03 October 2022

Posted

Oct 03, 2022

10.26434/chemrxiv-2022-nglxd

Organic Chemistry

Working Paper

On-Demand Release of Secondary Amine Bases for the Activation of Catalysts and Crosslinkers

Benjamin Spitzbarth, Rienk Eelkema

Version undefined posted 03 October 2022

Posted

Oct 03, 2022

10.26434/chemrxiv-2022-p43hn-v2

Catalysis

Working Paper

Molecular Catalyst Synthesis Strategies to Prepare Atomically Dispersed Fe-N-C Heterogeneous Catalysts

Jason Bates, Fatemeh Khamespanah, David Cullen, Abdulhadi Al-Omari, Melissa Hopkins, Jesse Martinez, Thatcher Root, Shannon Stahl

Version undefined posted 03 October 2022

Posted

Oct 03, 2022

10.26434/chemrxiv-2022-843k1-v2

Catalysis

Working Paper

Homogenous Bismuth LMCT Photocatalysis

Dominik Birnthaler, Rok Narobe, Eliseo Lopez Berguno, Christoph Haag, Burkhard Koenig

Version undefined posted 03 October 2022

Posted

Oct 03, 2022

10.26434/chemrxiv-2022-45m6f

Physical Chemistry

Working Paper

The potential energy minima of nH2O (n=4,8...,24) in relation to their hydrogen bond cycles

Mihali Felipe

Version undefined posted 03 October 2022

Posted

Oct 03, 2022

10.26434/chemrxiv-2022-bzg9v

Materials Science

Working Paper

Electrochemical and Degradation Studies on One-Dimensional Tunneled Sodium Zirconogallate + Yttria-Stabilized Zirconia Composite, Mixed Sodium and Oxygen Ion Conductor

POOYA ELAHI, Jude A. Horsley, Taylor D. Sparks

Version undefined posted 03 October 2022

Posted

Oct 03, 2022

10.26434/chemrxiv-2022-6c4p3-v2

Polymer Science

Working Paper

Magnetic Fields Enable Precise Spatial Control of Electrospun Fiber Alignment for Fabricating Complex Gradient Materials

R. Kevin Tindell, Lincoln Busselle, Julianne Holloway

Version undefined posted 03 October 2022

Posted

Oct 03, 2022

10.26434/chemrxiv-2022-fvb7q-v2

Organic Chemistry

Working Paper

Automated Platform for the Synthesis of Heparan Sulfate Oligosaccharide Libraries for Decoding Glycosaminoglycan-Protein Interactions

Lei Wang, Bo-Shun Huang, Alexander Sorum, Mallory Kern, Guowei Su, Xuefei Huang, Jian Liu, Nicola Pohl, Linda Hsieh-Wilson

Version undefined posted 03 October 2022

Posted

Oct 03, 2022

10.26434/chemrxiv-2022-79tzx

Energy

Working Paper

Understanding Lithium-ion Dynamics in Single-ion and Salt-in-polymer Perfluoropolyethers and Polyethyleneglycol Electrolytes using Solid-state NMR

Chibueze Amanchukwu, Anna Gunnarsdóttir, Snehashis Choudhury, Tamsin Newlove, Pieter Magusin, Zhenan Bao, Clare Grey

Version undefined posted 03 October 2022

Posted

Oct 03, 2022

10.26434/chemrxiv-2022-trln6

Organic Chemistry

Working Paper

Employing the suitable diazaborine chemistry in bioorthogonal applications

Arnab Chowdhury, Saurav Chatterjee, Apoorv Kushwaha, Sidhanta Nanda, T. J. Dhilip Kumar, Anupam Bandyopadhyay

Version undefined posted 03 October 2022

Posted

Oct 03, 2022

10.26434/chemrxiv-2022-ssc5c

Biological and Medicinal Chemistry

Working Paper

N-Acryloylindole-alkyne (NAIA) enables profiling new ligandable hotspots in chemoproteomics experiments and imaging thiol oxidation

Hinyuk Lai, Tin-Yan Koo, Daniel K. Nomura, Clive Yik-Sham CHUNG

Version undefined posted 03 October 2022

Posted

Oct 03, 2022

10.26434/chemrxiv-2022-khww5

Analytical Chemistry

Working Paper

Induced-volatolomics for the design of tumour activated therapy

Pauline Poinot, Rémi Châtre, Estelle Blochouse, Fabiola Djago, Mehrad Tarighi, Brigitte Renoux, Julien Sobilo, Alain Le Pape, Jonathan Clarhaut, Isabelle Opalinski, Claude Geffroy, Wei Tuo, Sébastien Papot

Version undefined posted 03 October 2022

Posted

Oct 03, 2022

10.26434/chemrxiv-2022-4dp35

Inorganic Chemistry

Working Paper

Transfer of an Aluminium Atom: An Avenue to Aluminium Heterocycles

Xin Zhang, Hongyu Wang, Xiaofang Lan, Yanbo Mei, David Ruiz, Liu Leo Liu

Version undefined posted 03 October 2022

Posted

Oct 03, 2022

10.26434/chemrxiv-2022-k2k13-v2

Catalysis

Working Paper

Origin of the volcano-like ethanol oxidative dehydrogenation activity trend for VOx/CeO2 catalysts uncovered by operando time-resolved XAS

Olga V. Safonova, Anna Zabilska, Maxim Zabilskiy, Rob Jeremiah G. Nuguid, Adam H. Clark, Maarten Nachtegaal, Oliver Kröcher

Version undefined posted 03 October 2022

Posted

Oct 03, 2022

10.26434/chemrxiv-2022-3rw52

Theoretical and Computational Chemistry

Working Paper

Size dependence of electronic spectrum for H-capped carbon chains, H-(C≡C)n-H: Analysis of its nature and prediction for carbyne

Jiaojiao Wang, Zeyu Liu, Qing Zhou, Tian Lu, Xia Wang, Xiufen Yan, Mengdi Zhao, Aihua Yuan

Version undefined posted 03 October 2022

Posted

Oct 03, 2022

10.26434/chemrxiv-2022-wrhct

Biological and Medicinal Chemistry

Working Paper

oxSTEF reagents are tunable and versatile electrophiles for selective disulfide-rebridging of native proteins

Marija Nisavic, Gustav Wørmer, Cecilie Nielsen, Sofie Jeppesen, Johan Palmfeldt, Thomas Poulsen

Version undefined posted 03 October 2022

Posted

Oct 03, 2022

10.26434/chemrxiv-2022-7pkxq

Catalysis

Working Paper

Phosphorus(V) Fluoride Exchange (PFEx): Multidimensional Click Chemistry from Phosphorus(V) Connective Hubs

Shoujun Sun, Christopher J. Smedley, Joshua A. Homer, Qing-Qing Cheng, K. Barry Sharpless, John E. Moses

Version undefined posted 03 October 2022

Posted

Oct 03, 2022

10.26434/chemrxiv-2022-nc91f

Materials Science

Working Paper

Ultra-high areal capacity Li electrodeposition at metal-solid electrolyte interfaces under minimal stack pressures enabled by interfacial Na-K liquids

Richard Park, Cole Fincher, Andres Badel, W. Craig Carter, Yet-Ming Chiang

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-93lw0

Nanoscience

Working Paper

Cobalt(II) Alginate as a Precursor for Green Synthesis of Cobalt Oxide Nanoparticles

Burcu Orhan, Titilayomi Roseline Adetoro, Hakan Kaygusuz

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-x8k4d

Organic Chemistry

Working Paper

Development of a manufacturing process toward the convergent synthesis of the COVID-19 antiviral Ensitrelvir

Takahiro Kawajiri, Akihito Kijima, Atsuhiro Iimuro, Eisaku Ohashi, Katsuya Yamakawa, Kazushi Agura, Kengo Masuda, Kensuke Kouki, Koji Kasamatsu, Shuichi Yanagisawa, Sho Nakashima, Setsuya Shibahara, Takashi Toyota, Takafumi Higuchi, Takahiro Suto, Tadashi Oohara, Toshikatsu Maki, Naoto Sahara, Nobuaki Fukui, Hisayuki Wakamori, Hidaka Ikemoto, Hiroaki Murakami, Hiroyasu Ando, Masahiro Hosoya, Mizuki Sato, Yusuke Suzuki, Yuta Nakagawa, Yuto Unoh, Yoichi Hirano, Yoshitomo Nagasawa, Satoshi Goda, Takafumi Ohara, Takayuki Tsuritani

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-wx3nl

Organic Chemistry

Working Paper

Switchable Decarboxylation by Energy- or Electron-Transfer Photocatalysis

Yota Sakakibara, Kenichiro Itami, Kei Murakami

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-drf9p

Materials Chemistry

Working Paper

Synthesis of Trifluoromethyl Substituted Triphyrin, its Selective Reduction to Triphachlorin, and Stable Isomeric Triphabacteriochlorins via Direct De-trifluoromethylation

Ishfaq Bhat, Pradeepta Panda

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-8lnsj

Physical Chemistry

Working Paper

The conformational behavior and structure of monosubstituted 1,3,5-trisilacyclohexanes. Part III: 1-Methyl-1,3,5-trisilacyclohexane

Liubov Kuzmina, Ingvar Arnason, Nanna Jonsdottir, Sergey Shlykov

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-r3v13

Nanoscience

Working Paper

A microfluidic platform for the controlled synthesis of higher-order liquid crystalline nanoparticles

Colin P Pilkington, Claudia Contini, Joseph D Barritt, Paul A Simpson, John M Seddon, Yuval Elani

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-xwq9n-v2

Organometallic Chemistry

Working Paper

"Contacted" vs "separated" aluminyls: Dynamic alkali metal effects in H2 activation

Hellen Videa, Antonio J. Martinez-Martinez

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-wjs4l-v2

Materials Chemistry

Working Paper

Low-toxicity Chemical Solution Deposition of Ferroelectric Ca:HfO2

Miguel Badillo, Sepide Taleb, Taraneh Mokabber, Jan Rieck, Rebeca Castanedo-Perez, Gerardo Torres-Delgado, Beatriz Noheda, Monica Acuautla

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-tf4jh-v2

Polymer Science

Working Paper

Machine Learning Models to Accelerate the Design of Polymeric Long-Acting Injectables

Pauric Bannigan, Zeqing Bao, Riley Hickman, Matteo Aldeghi, Florian Häse, Alán Aspuru-Guzik, Christine Allen

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2021-mxrxw-v3

Biological and Medicinal Chemistry

Working Paper

Enzyme-mediated proximity labeling for enrichment of DNA-linked ligands from DNA-encoded libraries

Bo Cai, Amol Mhetre, Casey Krusemark

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-l097f

Chemical Engineering and Industrial Chemistry

Working Paper

Rheological and shipbuilding steel adhesion properties of antifouling AquaSun coating

Cristina Scolaro, Silvia Sfameni, Mario Pagliaro, Rosaria Ciriminna, Annamaria Visco

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-8w1wv

Organic Chemistry

Working Paper

Direct Detection of Hydrogen Bonds in Supramolecular Systems Using 1H-15N HMQC

Michael Jinks, Mark Howard, Federica Rizzi, Stephen Goldup, Andrew Burnett, Wilson Andrew

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-8z7rv

Biological and Medicinal Chemistry

Working Paper

Polyethylene glycol-b-polylactic acid polymersome elongation through osmotic pressure mediated membrane tension and fusion

Owen Tabah, Christopher Pierce, Jessica Larsen

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-2c8c2

Biological and Medicinal Chemistry

Working Paper

X-ray Emission Spectroscopy of Single Protein Crystals Yields Insights into Heme Enzyme Intermediates

Sahand Emamian, Kendra A. Ireland, Vatsal Purohit, Kirklin L. McWhorter, Olga Maximova, Winter Allen, Scott Jensen, Diego Casa, Yulia Pushkar, Katherine Davis

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-lsmh9-v2

Biological and Medicinal Chemistry

Working Paper

ChemSpacE: Interpretable and Interactive Chemical Space Exploration

Yuanqi Du, Xian Liu, Nilay Shah, Shengchao Liu, Jieyu Zhang, Bolei Zhou

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-x49mh-v3

Polymer Science

Working Paper

Dithioacetal Polymers Capable of Chemical Recycling to Macrocyclic Monomers and Formation of Vitrimers

Lasith S. Kariyawasam, Julian Rolsma, Ying Yang

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-jbml6-v2

Organic Chemistry

Working Paper

Stacked Antiaromaticity in the π-Congested Space Between the Aromatic Rings in the Anthracene Dimer

Tomohiko Nishiuchi, Yuta Makihara, Ryohei Kishi, Hiroyasu Sato, Takashi Kubo

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-s8hz2-v4

Theoretical and Computational Chemistry

Working Paper

Ensemble Simulations of 2-Hydroxypropyl-β-cyclodextrin Complexes with All-Atom Molecular Dynamics Simulations

Jeppe Tværmose Munk, Simon Nygaard-Thomsen, Thorleif Riis Bay Stokholm, Mads Rosander Langhorn, Casper Steinmann

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-d3m6p-v2

Analytical Chemistry

Working Paper

Biological studies with comprehensive GCxGC-HRMS screening: Exploring the human sweat volatilome

Matyas Ripszam, Tobias Bruderer, Denise Biagini, Silvia Ghimenti, Tommaso Lomonaco, Fabio Di Francesco

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-wjw9j

Energy

Working Paper

Investigation of Structure, Ionic Conductivity and Electrochemical Stability of Halogen-substitution in solid-state ion conductor Li3YBrxCl6-x

Eveline van der Maas, Wenxuan Zhao, Zhu Zheng, Theodosios Famprikis, Michel Thijs, Steven Parnell, Swapna Ganapathy, Marnix Wagemaker

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-dhvjf

Biological and Medicinal Chemistry

Working Paper

The Trans-Proteomic Pipeline: Robust Mass Spectrometry-based Proteomics Data Analysis Suite

Eric Deutsch, Luis Mendoza, David Shteynberg, Michael Hoopmann, Zhi Sun, Jimmy Eng, Robert Moritz

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-3c75n

Biological and Medicinal Chemistry

Working Paper

Design of Class I/IV Bromodomain-Targeting Degraders for Chromatin Remodeling Complexes

Huda Zahid, Jeff Costello, Jennifer Kimbrough, Marisa Actis, Zoran Rankovic, William Pomerantz

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-41npn

Materials Chemistry

Working Paper

Near-Atomic Resolution Structure of J-aggregated Helical Light Harvesting Nanotubes

Arundhati Deshmukh, Weili Zheng, Chern Chuang, Austin Bailey, Jillian Williams, Ellen Sletten, Edward Egelman, Justin Caram

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-5m8sx

Theoretical and Computational Chemistry

Working Paper

The effect of pulling and twisting forces on chameleon sequence peptides

James Meadows, Konstantin Röder

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-pr7wg

Physical Chemistry

Working Paper

Ions Salting Out Ions at the Water-Air Interface

Takakazu Seki, Chun-Chieh Yu, Kuo-Yang Chiang, Xiaoqing Yu, Mischa Bonn, Yuki Nagata

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-l66wp

Organic Chemistry

Working Paper

Antiaromatic Covalent Organic Frameworks Based on Dibenzopentalenes

Josefine Sprachmann, Tommy Wachsmuth, Manik Bhosale, David Burmeister, Glen Jacob Smales, Zdravko Kochovski, Niklas Grabicki, Birgit Esser, Oliver Dumele

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-p0pjr

Analytical Chemistry

Working Paper

Optical Chemical Sensors for Soil Analysis: Possibilities and Challenges of Visualizing NH3 Concentrations as well as pH and O2 Microscale Heterogeneity

Theresa Merl, Yihuai Hu, Johanna Pedersen, Silvia E. Zieger, Marie Louise Bornø, Azeem Tariq, Sven Gjedde Sommer, Klaus Koren

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-2zx46

Catalysis

Working Paper

Photocatalytic Deoxygenative Alkylation of C(sp3)−H Bonds Using Sulfonylhydrazones

Antonio Pulcinella, Stefano Bonciolini, Florian Lukas, Andrea Sorato, Timothy Noel

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-h91bz

Biological and Medicinal Chemistry

Working Paper

ProteomicsML: An Online Platform for Community-Curated Datasets and Tutorials for Machine Learning in Proteomics

Tobias Rehfeldt, Ralf Gabriels, Robbin Bouwmeester, Siegfried Gessulat, Benjamin Neely, Magnus Palmblad, Yasset Perez-Riverol, Tobias Schmidt, Juan Antonio Vizcaíno, Eric Deutsch

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-2s6kx

Nanoscience

Working Paper

Plasma-Enhanced Molecular Layer Deposition of Phosphane-ene Polymer Films

Justin Lomax, Eden Goodwin, Peter Gordon, Christine McGuiness, Floryan Decampo, Sean Barry, Paul Ragogna

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-20mll

Catalysis

Working Paper

The Single Component Flavin Reductase/Flavin Dependent Halogenase AetF is a Versatile Catalyst for Selective Bromination and Iodination of Arenes and Olefins

Yuhua Jiang, Harrison M. Snodgrass, Yasmine S. Zubi, Caitlin V. Roof, Yanfei Guan, Dibyendu Mondal, Nicholas H. Honeycutt, Johnny W. Lee, Russell D. Lewis, Carlos Martinez, Jared C. Lewis

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-88xzv

Analytical Chemistry

Working Paper

Electrokinetic Enrichment and Label-Free Electrochemical Detection of Nucleic Acids by Conduction of Ions Along the Surface of Bioconjugated Beads for Point-of-Care Testing

Beatrise Berzina, Umesha Peramune, Echo Claus, Sungu Kim, Kumar Saurabh, Madison Strait, Baskar Ganapathysubramanian, Robbyn Anand

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-n3qsl

Materials Science

Working Paper

Effects of Poly(3-hexylthiophene) Molecular Weight and the Aging of Spinning Solution on the Electrospun Fiber Properties

Humayun Ahmad, Song Zhang, Chih-Ting Liu, Guorong Ma, Jason Azoulay, Xiaodan Gu, Mahesh Gangishetty, Santanu Kundu

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-fp6lg

Theoretical and Computational Chemistry

Working Paper

Generative model based on junction tree variational autoencoder for HOMO value prediction and molecular optimisation

Vladimir Kondratyev, Marian Dryzhakov, Timur Gimadiev, Dmitriy Slutskiy

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-z1l07

Analytical Chemistry

Working Paper

Flexible Screen-printed MWCNT-based Electrodes

Mustafa Şen

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-mmd56

Energy

Review

Electrochemical Carbon Dioxide Capture and Concentration

Alessandra Zito, Lauren Clarke, Jeffrey Barlow, Daniel Bim, Zisheng Zhang, Katelyn Ripley, Clarabella Li, Amanda Kummeth, McLain Leonard, Anastassia Alexandrova, Fikile Brushett, Jenny Yang

Version undefined posted 05 October 2022

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-b8j51

Organic Chemistry

Working Paper

Iteroselectivity, the missing sibling of chemo-, regio- and stereoselectivities

Roy Lavendomme, Ivan Jabin

Version undefined posted 06 October 2022

Posted

Oct 06, 2022

10.26434/chemrxiv-2022-qhzrp-v3

Biological and Medicinal Chemistry

Working Paper

Synthesis of pyrrothiamine, a novel thiamine analogue, and evaluation of derivatives as potent and selective inhibitors of pyruvate dehydrogenase

Alex H. Y. Chan, Terence C. S. Ho, Kwasi Agyei-Owusu, Finian James Leeper

Version undefined posted 06 October 2022

Posted

Oct 06, 2022

10.26434/chemrxiv-2022-43vvb

Physical Chemistry

Working Paper

SolvBERT for solvation free energy and solubility prediction: a demonstration of an NLP model for predicting the properties of molecular complexes

Jiahui Yu, Chengwei Zhang, Yingying Cheng, Yun-Fang Yang, Yuan-Bin She, Fengfan Liu, Weike Su, An Su

Version undefined posted 06 October 2022

Posted

Oct 06, 2022

10.26434/chemrxiv-2022-0hl5p-v3

Chemical Education

Review

Teaching FAIR in Computational Chemistry: Managing and publishing data using the twin tools of Compute Portals and Repositories.

Henry Rzepa

Version undefined posted 06 October 2022

Posted

Oct 06, 2022

10.26434/chemrxiv-2022-mhs5z-v2

Physical Chemistry

Working Paper

Surface Sites and Ligation of Amine-capped CdSe Nanocrystals

Weicheng Cao, Alexander Yakimov, Xudong Qian, Jiongzhao Li, Xiaogang Peng, Xueqian Kong, Christophe Copéret

Version undefined posted 06 October 2022

Posted

Oct 06, 2022

10.26434/chemrxiv-2022-d0s34

Energy

Working Paper

Operando characterization and theoretical modelling of metal|electrolyte interphase growth kinetics in solid-state-batteries - Part II: Modelling

Nicholas J. Williams, Edouard Quérel, Ieuan D. Seymour, Stephen Skinner, Ainara Aguadero

Version undefined posted 06 October 2022

Posted

Oct 06, 2022

10.26434/chemrxiv-2022-hd73j-v2

Energy

Working Paper

Operando characterization and theoretical modelling of metal|electrolyte interphase growth kinetics in solid-state-batteries - Part I: experiments

Edouard Quérel, Nicholas J. Williams, Ieuan D. Seymour, Stephen J. Skinner, Ainara Aguadero

Version undefined posted 06 October 2022

Posted

Oct 06, 2022

10.26434/chemrxiv-2022-jpnxq-v2

Physical Chemistry

Working Paper

Effects of Intramolecular Group and Solvent on Vibrational Coupling Modes and Strengths of Fermi Resonances in Aryl Azides: A DFT Study of 4-Azidotolune and 4-Azido-N-Phenylmaleimide

Sathya Perera, Tenyu Aikawa, Sarah Shaner, Sean Moran, Lichang Wang

Version undefined posted 06 October 2022

Posted

Oct 06, 2022

10.26434/chemrxiv-2022-gd3mk

Polymer Science

Working Paper

Investigation and Characterization of Flexible Polyurethane Foams from the use of Chicken Eggshells as Fillers.

Precious Ebereonwu, Dayil Dashak, Chris Ogah

Version undefined posted 06 October 2022

Posted

Oct 06, 2022

10.26434/chemrxiv-2022-mkc4d

Chemical Education

Working Paper

Identifying chemistry students’ baseline systems thinking skills when constructing systems for a topic on climate change

Alisha R. Szozda, Peter G. Mahaffy, Alison B. Flynn

Version undefined posted 06 October 2022

Posted

Oct 06, 2022

10.26434/chemrxiv-2022-0g9k0

Organic Chemistry

Working Paper

Isocyanide Chemistry Enabled by Continuous Flow Technology

Bruno Cerra, Cecile Blondeau, Rolando Cannalire, Mariateresa Giustignano, Shiva Shandiz, Antimo Gioiello

Version undefined posted 06 October 2022

Posted

Oct 06, 2022

10.26434/chemrxiv-2022-3gvmg

Catalysis

Working Paper

Mechanism of Pd/Senphos-Catalyzed trans-Hydroboration of 1,3-Enynes: Experimental and Computational Evidence in Support of the Unusual Outer-Sphere Oxidative Addition Pathway

Yuanzhe Zhang, Ziyong Wang, Walid Lamine, Senmiao Xu, Bo Li, Anna Chrostowska, Karinne Miqueu, Shih-Yuan Liu

Version undefined posted 06 October 2022

Posted

Oct 06, 2022

10.26434/chemrxiv-2022-cmzdf

Catalysis

Working Paper

Fast Evaluation of the Adsorption Energy of Organic Molecules on Metals via Graph Neural Networks

Sergio Pablo-García, Santiago Morandi, Rodrigo Alejandro Vargas-Hernández, Kjell Jorner, Núria López, Alán Aspuru-Guzik

Version undefined posted 06 October 2022

Posted

Oct 06, 2022

10.26434/chemrxiv-2022-m719x

Materials Chemistry

Working Paper

Frontal Polymerizations: From Chemical Perspectives to Macroscopic Properties and Applications

Benjamin Suslick, Julie Hemmer, Brecklyn Groce, Katherine Stawiasz, Philippe Geubelle, Giulio Malucelli, Alberto Mariani, Jeffrey Moore, John Pojman, Nancy Sottos

Version undefined posted 06 October 2022

Posted

Oct 06, 2022

10.26434/chemrxiv-2022-f4k95

Catalysis

Working Paper

Translating Aqueous CO2 Hydrogenation Activity to Electrocatalytic Reduction with a Homogeneous Cobalt Catalyst

Xinran Wang, Jenny Yang

Version undefined posted 06 October 2022

Posted

Oct 06, 2022

10.26434/chemrxiv-2022-9d3z8

Organic Chemistry

Working Paper

Enantioselective Assembly of Ferrocenes with Axial and Planar Chiralities via Palladium/Chiral Norbornene Cooperative Catalysis

Jinxiang Ye, Lisha Li, Yiming You, Chengkang Jiao, Ziyang Cui, Yabin Zhang, Shihu Jia, Hengjiang Cong, Shanshan Liu, Hong-Gang Cheng, Qianghui Zhou

Version undefined posted 06 October 2022

Posted

Oct 06, 2022

10.26434/chemrxiv-2022-9vqw5

Inorganic Chemistry

Working Paper

Complexation-Induced N‒P Axial Chirality in Sm(II) N-Phosphine-Oxide-Substituted Imidazolylidene and Imidazolinylidene Complexes

Yoichi Hoshimoto, Yasuhiro Yamauchi, Tomoya Terada, Sensuke Ogoshi

Version undefined posted 06 October 2022

Posted

Oct 06, 2022

10.26434/chemrxiv-2022-rf1wd

Materials Chemistry

Working Paper

Novel ultrahard sp2/sp3 hybrid carbon allotrope from crystal chemistry and first principles: body-centered tetragonal C6 ('neoglitter')

Samir F. Matar, Vladimir L. Solozhenko

Version undefined posted 06 October 2022

Posted

Oct 06, 2022

10.26434/chemrxiv-2022-3d8pk

Biological and Medicinal Chemistry

Working Paper

Pseudo-irreversible butyrylcholinesterase inhibitors: structure–activity relationships, and kinetic, computational, and crystallographic study of the N-dialkyl O-arylcarbamate warhead

Anže Meden, Damijan Knez, Xavier Brazzolotto, Fabrice Modeste, Andrej Perdih, Anja Pišlar, Maša Zorman, Milica Denic, Stane Pajk, Florian Nachon, Stanislav Gobec

Version undefined posted 07 October 2022

Posted

Oct 07, 2022

10.26434/chemrxiv-2022-msbb4-v2

Organometallic Chemistry

Working Paper

Variable Kinetic Isotope Effect Reveals Multi-step Pathway for Protonolysis of a Pt–Me Bond

Irving Rettig, Jingtong Xu, Elizabeth Knight, Phan Truong, Miriam Bowring

Version undefined posted 07 October 2022

Posted

Oct 07, 2022

10.26434/chemrxiv-2022-xvp7l-v2

Theoretical and Computational Chemistry

Working Paper

Lenalidomide stabilizes protein-protein complexes by turning labile intermolecular H-bonds into robust interactions

Marina Miñarro-Lleonar, Andrea Bertran-Mostazo, Jorge Duro, Xavier Barril, Jordi Juárez-Jiménez

Version undefined posted 07 October 2022

Posted

Oct 07, 2022

10.26434/chemrxiv-2022-3kpgm-v2

Theoretical and Computational Chemistry

Working Paper

Are the chemical families still there? exploration of similarity among elements

Eugenio Llanos Ballestas, Wilmer Leal, Andrés Bernal, Jürgen Jost, Peter F. Stadler

Version undefined posted 07 October 2022

Posted

Oct 07, 2022

10.26434/chemrxiv-2022-7b6hv

Catalysis

Working Paper

Iron-Catalyzed C(sp2)-C(sp3) Suzuki Cross-Coupling Using an Alkoxide Base

Paul O. Peterson, Matthew V. Joannou, Eric M. Simmons, Steven R. Wisniewski, Junho Kim, Paul J. Chirik

Version undefined posted 07 October 2022

Posted

Oct 07, 2022

10.26434/chemrxiv-2022-vgq93

Physical Chemistry

Working Paper

The Competition between Hydrogen, Halogen, and Covalent Bonding in Atmospherically Relevant Ammonium Iodate Clusters

Nicoline Frederiks, Danika Heaney, John Kreinbihl, Christopher Johnson

Version undefined posted 07 October 2022

Posted

Oct 07, 2022

10.26434/chemrxiv-2022-nc53d

Catalysis

Review

Spatiotemporal control for integrated catalysis

Shijie Deng, Brandon Jolly, James Wilkes, Yu Mu, Jeffery Byers, Loi Do, Alexander Miller, Dunwei Wang, Paula Diaconescu

Version undefined posted 07 October 2022

Posted

Oct 07, 2022

10.26434/chemrxiv-2022-tpnhs

Chemical Education

Working Paper

App-Free Method for Visualization of Polymers in 3D and Augmented Reality

Hootan Roshandel, Matthew Shammami, Shiyun Lin, Yin-Pok Wong, Paula Diaconescu

Version undefined posted 07 October 2022

Posted

Oct 07, 2022

10.26434/chemrxiv-2022-0rszc

Materials Chemistry

Working Paper

The Shape of Water – how cluster formation provides a unifying explanation of water’s anomalous properties

Martin Andersson

Version undefined posted 07 October 2022

Posted

Oct 07, 2022

10.26434/chemrxiv-2022-q5hf7-v2

Organic Chemistry

Working Paper

Hydrodimerization of Unactivated α-Alkenes to Forge C(sp3)‒C(sp3) Bonds

Li Cheng, Jiandong Liu, Yunrong Chen, Hegui Gong

Version undefined posted 07 October 2022

Posted

Oct 07, 2022

10.26434/chemrxiv-2022-fk48z

Biological and Medicinal Chemistry

Working Paper

Ligand-directed Photocatalysts and Far-red Light Enable Catalytic Bioorthogonal Uncaging inside Live Cells

Julia Rosenberger, Yixin Xie, Yinzhi Fang, Xinyi Lyu, William Trout, Olga Dmitrenko, Joseph Fox

Version undefined posted 07 October 2022

Posted

Oct 07, 2022

10.26434/chemrxiv-2022-2j3xp-v2

Materials Chemistry

Working Paper

Quantification of gas-accessible microporosity in metal-organic framework glasses

Louis Frentzel-Beyme, Pascal Kolodzeiski, Jan-Benedikt Weiß, Andreas Schneemann, Sebastian Henke

Version undefined posted 10 October 2022

Posted

Oct 10, 2022

10.26434/chemrxiv-2021-lq308-v2

Biological and Medicinal Chemistry

Working Paper

Performance evaluation of flexible macrocycle docking in AutoDock

Matthew Holcomb, Diogo Santos-Martins, Andreas Tillack, Stefano Forli

Version undefined posted 10 October 2022

Posted

Oct 10, 2022

10.26434/chemrxiv-2022-txdt0

Chemical Engineering and Industrial Chemistry

Working Paper

Automated Optimization under Dynamic Flow Conditions

Jonathan McMullen, Brian Wyvratt

Version undefined posted 10 October 2022

Posted

Oct 10, 2022

10.26434/chemrxiv-2022-5b8rk-v2

Organic Chemistry

Working Paper

Constructive Ozonolysis: Capturing Primary Ozonides

Danniel Arriaga, Andy Thomas

Version undefined posted 10 October 2022

Posted

Oct 10, 2022

10.26434/chemrxiv-2022-hs9lp

Biological and Medicinal Chemistry

Working Paper

Conformational Selection of a Tryptophan Side Chain Drives the Generalized Increase in Activity of PET Hydrolases Through a Ser/Ile Double Mutation

Alessandro Crnjar, Aransa Griñen, Shina Caroline Lynn Kamerlin, César Ramírez-Sarmiento

Version undefined posted 10 October 2022

Posted

Oct 10, 2022

10.26434/chemrxiv-2022-gx4xc

Nanoscience

Working Paper

Long term phase separation dynamics in liquid crystal-enriched microdroplets obtained from binary fluid mixtures

Mehzabin Patel, Seishi Shimizu, Martin Bates, Alberto Fernandez-Nieves, Stefan Guldin

Version undefined posted 10 October 2022

Posted

Oct 10, 2022

10.26434/chemrxiv-2022-pc12b

Theoretical and Computational Chemistry

Working Paper

Predictions of the poses and affinity of a ligand over the entire surface of a NEET protein: the case of human mitoNEET

Ke Zuo, Riccardo Capelli, Giulia Rossetti, Rachel Nechushtai, Paolo Carloni

Version undefined posted 10 October 2022

Posted

Oct 10, 2022

10.26434/chemrxiv-2022-jv228

Materials Chemistry

Working Paper

Reactive Chlorine Capture by Dichlorination of Alkene Linkers in Metal–Organic Frameworks

Tyler Azbell, Ruth Mandel, Jung-Hoon Lee, Phillip Milner

Version undefined posted 10 October 2022

Posted

Oct 10, 2022

10.26434/chemrxiv-2022-hdx1f

Organic Chemistry

Working Paper

Quantifying Vertical Resonance Energy in Aromatic Systems with Natural Bond Orbitals

Karnjit Parmar, Michel Gravel

Version undefined posted 10 October 2022

Posted

Oct 10, 2022

10.26434/chemrxiv-2022-z1bt9

Analytical Chemistry

Working Paper

On the rational design of mesoporous silica humidity sensors

Máté Füredi, Alberto Alvarez-Fernandez, Maximiliano Jara Fornerod, Bálint Fodor, Stefan Guldin

Version undefined posted 10 October 2022

Posted

Oct 10, 2022

10.26434/chemrxiv-2022-60dt1

Catalysis

Working Paper

Machine learning prediction of open metal sites in metal-organic framework catalysts

Huixuan Guo, Jiahao Ma, Yueshan Zhong, Yuhui Yin, Mingcan Chen

Version undefined posted 10 October 2022

Posted

Oct 10, 2022

10.26434/chemrxiv-2022-8c7kn

Analytical Chemistry

Review

Journey of plants natural products from plants to bioactive products

Anmol -, Gaurav Aggarwal, Mehak Sharma, Raman Singh, Shivani -, Upendra Sharma

Version undefined posted 10 October 2022

Posted

Oct 10, 2022

10.26434/chemrxiv-2022-p60cn

Physical Chemistry

Working Paper

Orbiting self-organization of filament-tethered surface-active droplets

Mitch Winkens, Alexandru Vilcan, Pieter J. de Visser, Freek V. de Graaf, Peter A. Korevaar

Version undefined posted 10 October 2022

Posted

Oct 10, 2022

10.26434/chemrxiv-2022-hx70m

Materials Chemistry

Working Paper

Enhancing Dynamic Spectral Diffusion in Metal-Organic Frameworks Through Defect Engineering

Arjun Halder, David Bain, Julia Oktawiec, Matthew Addicoat, Stavrini Tsangari, Jose Fuentes-Rivera, Tristan Pitt, Andrew Musser, Phillip Milner

Version undefined posted 10 October 2022

Posted

Oct 10, 2022

10.26434/chemrxiv-2022-fldj9

Materials Science

Working Paper

Assessing ternary materials for fluoride-ion batteries

Don McTaggart, Jack Sundberg, Lauren McRae, Scott Warren

Version undefined posted 10 October 2022

Posted

Oct 10, 2022

10.26434/chemrxiv-2022-bhcf0

Physical Chemistry

Working Paper

Polymer Relaxation Time Enhancement at Temperatures above Glass Transition Temperatures Predicted by Idealized Mode-Coupling Theory

Mitsuru Ishikawa, Keita Matsumoto, Tomoya Yamazaki, Risa Fukase, Yutaka Ichikawa, Takayuki Uwada

Version undefined posted 11 October 2022

Posted

Oct 11, 2022

10.26434/chemrxiv-2022-fr63d-v2

Biological and Medicinal Chemistry

Working Paper

Understanding the kinetics and thermodynamics of association-dissociation of an amyloid fibril

Nabodita Sinha, Ashwani Thakur

Version undefined posted 11 October 2022

Posted

Oct 11, 2022

10.26434/chemrxiv-2022-7mb58

Catalysis

Working Paper

Controlling the Hydrophilicity of the Electrochemical Interface to Modulate the Oxygen-Atom Transfer in Electrocatalytic Epoxidation Reactions

Florian Dorchies, Alessandra Serva, Dorian Crevel, Jérémy De Freitas, Nikolaos Kostopoulos, Marc Robert, Ozlem Sel, Mathieu Salanne, Alexis Grimaud

Version undefined posted 11 October 2022

Posted

Oct 11, 2022

10.26434/chemrxiv-2022-wjsbs-v2

Analytical Chemistry

Review

The critical role that spectral libraries play in capturing the metabolomics community knowledge

Wout Bittremieux, Mingxun Wang, Pieter C. Dorrestein

Version undefined posted 11 October 2022

Posted

Oct 11, 2022

10.26434/chemrxiv-2022-hjtt2

Organic Chemistry

Working Paper

Design, synthesis and evaluation in enantioselective catalysis of diverse adjustable axially chiral biphenyl ligands and catalysts

Jiyang Jie, Haijun Yang, Yufen Zhao, Hua Fu

Version undefined posted 11 October 2022

Posted

Oct 11, 2022

10.26434/chemrxiv-2022-mrz8m

Polymer Science

Working Paper

Toward high-performance stereo- and sequence-defined block copolymers via site-monomer specific recognition of chiral three-site organocatalyst

Xiaowei Geng, Ziheng Liu, Chengjian Zhang, Xing-Hong Zhang

Version undefined posted 11 October 2022

Posted

Oct 11, 2022

10.26434/chemrxiv-2022-xghzl

Nanoscience

Working Paper

Unravelling the mechanisms of small molecules partitioning phenomena in micellar systems via multifrequency-STD NMR NMR spectroscopy

Katarzyna Malec, Serena Monaco, Ignacio Delso, Justyna Nestorowicz, Marta Kozakiewicz-Latała, Bozena Karolewicz, Yaroslav Khimyak, Jesús Angulo, Karol Nartowski

Version undefined posted 11 October 2022

Posted

Oct 11, 2022

10.26434/chemrxiv-2022-7njjp

Physical Chemistry

Working Paper

beta-Lactamases evolve against antibiotics by acquiring large active-site electric fields

Zhe Ji, Steven Boxer

Version undefined posted 11 October 2022

Posted

Oct 11, 2022

10.26434/chemrxiv-2022-6sbvm

Catalysis

Working Paper

Metal surfaces catalyze polarization-dependent hydride transfer from H2

Hai-Xu Wang, Wei Lun Toh, Bryan Y. Tang, Yogesh Surendranath

Version undefined posted 11 October 2022

Posted

Oct 11, 2022

10.26434/chemrxiv-2022-rc0gg

Organic Chemistry

Working Paper

Direct Suzuki–Miyaura Coupling of Naphthalene-1,8-diaminato (dan)-Substituted Cyclopropylboron Compounds

Mikinao Koishi, Kazuki Tomota, Masaaki Nakamoto, Hiroto Yoshida

Version undefined posted 11 October 2022

Posted

Oct 11, 2022

10.26434/chemrxiv-2022-znpz2

Polymer Science

Working Paper

Regular Solution Theory for Nonlinear Composition Dependency of Enantioselectivity by Mixed Micelle

Nozomu Suzuki

Version undefined posted 11 October 2022

Posted

Oct 11, 2022

10.26434/chemrxiv-2022-6ppkj-v3

Catalysis

Working Paper

Alkyl Formates as Transfer Hydroalkylation Reagents and Their Use in the Conversion of Imines to Alkylamines

Etienne Crochet, Lucile Anthore-Dalion, Thibault Cantat

Version undefined posted 11 October 2022

Posted

Oct 11, 2022

10.26434/chemrxiv-2022-c497b-v2

Biological and Medicinal Chemistry

Working Paper

Predictive Modeling of PROTAC Cell Permeability with Machine Learning

Vasanthanathan Poongavanam, Florian Kölling, Anja Giese, Andreas H Göller, Lutz Lehmann, Daniel Meibom, Jan Kihlberg

Version undefined posted 11 October 2022

Posted

Oct 11, 2022

10.26434/chemrxiv-2022-jmx90

Theoretical and Computational Chemistry

Working Paper

Conceptual Density Functional Theory for Temporary Anions Stabilized by Scaled Nuclear Charges

Charlotte Titeca, Frank De Proft, Thomas-Christian Jagau

Version undefined posted 11 October 2022

Posted

Oct 11, 2022

10.26434/chemrxiv-2022-8vc4m

Organic Chemistry

Working Paper

TEtraQuinolines (TEQs): A missing link in the family of porphyrinoid macrocycles

Naoya Kumagai, Wei Xu, Yuuya Nagata

Version undefined posted 11 October 2022

Posted

Oct 11, 2022

10.26434/chemrxiv-2022-6v05x-v2

Biological and Medicinal Chemistry

Working Paper

Allosteric rescue of catalytically impaired ATP phosphoribosyltransferase variants links protein dynamics to active-site electrostatic preorganisation

Gemma Fisher, Marina Corbella, Magnus S. Alphey, John Nicholson, Benjamin J. Read, Shina C. L. Kamerlin, Rafael G. da Silva

Version undefined posted 11 October 2022

Posted

Oct 11, 2022

10.26434/chemrxiv-2022-shhck-v2

Biological and Medicinal Chemistry

Working Paper

Identification of macrocyclic peptides which allosterically activate bacterial cylindrical proteases

Raoul Walther, Linda M. Westermann, Sophie E. Jackson, Heike Brötz-Oesterhelt, David R. Spring

Version undefined posted 11 October 2022

Posted

Oct 11, 2022

10.26434/chemrxiv-2022-hqv53

Theoretical and Computational Chemistry

Working Paper

Exploring Deep Learning for Metalloporphyrins: Databases, Molecular Representations, and Model Architectures

An Su, Chengwei Zhang, Yuanbin She, Yun-Fang Yang

Version undefined posted 11 October 2022

Posted

Oct 11, 2022

10.26434/chemrxiv-2022-sq6dg-v2

Materials Science

Working Paper

Mechanics of lithium metal at the nanoscale

Jack Aspinall, David Armstrong, Mauro Pasta

Version undefined posted 11 October 2022

Posted

Oct 11, 2022

10.26434/chemrxiv-2022-drhkn-v2

Inorganic Chemistry

Working Paper

Tuning the Spin-Crossover Properties of FeII4L6 Cages via Ligand Modifications in the First and Second Coordination Spheres

Tobias Paschelke, Eicke Trumpf, David Grantz, Malte Pankau, Niclas Grocholski, Christian Näther, Frank Sönnichsen, Anna McConnell

Version undefined posted 11 October 2022

Posted

Oct 11, 2022

10.26434/chemrxiv-2022-xcvxb

Materials Chemistry

Working Paper

In-situ analysis of corrosion products in molten salt: concurrent X-ray absorption and electrochemistry reveal both ionic and metallic species

Sean Fayfar, Guiqiu Zheng, Dave Sprouster, Matthew Marshall, Eli Stavitski, Denis Leshchev, Boris Khaykovich

Version undefined posted 11 October 2022

Posted

Oct 11, 2022

10.26434/chemrxiv-2022-3nspm

Materials Science

Working Paper

Si–containing Carbon Composite Pillars Developed via Light–Induced Self–Writing

Shreyas Pathreeker, Ian D. Hosein

Version undefined posted 11 October 2022

Posted

Oct 11, 2022

10.26434/chemrxiv-2022-pxr96

Catalysis

Review

The art of compartment design for organometallic catalysis

Ashton Davis, Chong Liu, Paula Diaconescu

Version undefined posted 11 October 2022

Posted

Oct 11, 2022

10.26434/chemrxiv-2022-ng4g9

Physical Chemistry

Working Paper

Evidence for water antibonding orbital mixing in the hydrated electron from its oxygen 1s X-ray absorption spectrum

Xingpin Li, Xiangyu Jia, Amiel Paz, Yuquan Cao, William Glover

Version undefined posted 11 October 2022

Posted

Oct 11, 2022

10.26434/chemrxiv-2022-qmhlj-v2

Physical Chemistry

Working Paper

Efficient Room-Temperature Phosphorescence of Covalent Organic Frameworks through Covalent Halogen Doping

Ehsan Hamzehpoor, Cory Ruchlin, Yuze Tao, Cheng-Hao Liu, Hatem M. Titi, Dmytro F. Perepichka

Version undefined posted 11 October 2022

Posted

Oct 11, 2022

10.26434/chemrxiv-2022-sdl6g

Catalysis

Working Paper

A Syn Outer-Sphere Oxidative Addition: The Reaction Mechanism in Pd/Senphos-Catalyzed Carboboration of 1,3-Enynes

Ziyong Wang, Walid Lamine, Karinne Miqueu, Shih-Yuan Liu

Version undefined posted 11 October 2022

Posted

Oct 11, 2022

10.26434/chemrxiv-2022-g3qng

Materials Chemistry

Working Paper

A Class of Organic Units Featuring Matrix-controlled Color-tunable Ultralong Organic Room Temperature Phosphorescence

Xue Zhang, Chen Qian, Zhimin Ma, Xiaohua Fu, Zewei Li, Huiwen Jin, Mingxing Chen, Hong Jiang, Zhiyong Ma

Version undefined posted 11 October 2022

Posted

Oct 11, 2022

10.26434/chemrxiv-2022-9jb69

Materials Chemistry

Working Paper

VTAnDeM: A Python Toolkit for Simultaneously Visualizing Phase Stability, Defect Energetics, and Carrier Concentrations of Materials

Michael Toriyama, Jiaxing Qu, Lidia C. Gomes, Elif Ertekin

Version undefined posted 11 October 2022

Posted

Oct 11, 2022

10.26434/chemrxiv-2022-x2tbf

Biological and Medicinal Chemistry

Working Paper

Discovery of 1-benzhydryl piperazine-based HDAC inhibitors with anti-cancer and anti-metastatic properties against human breast cancer: synthesis, molecular modeling, in vitro and in vivo biological evaluation

Dusan Ruzic, Milos Petkovic, Nemanja Djokovic, Juan Santibanez, Bernhard Ellinger, Milan Beljkas, Sheraz Gul, Ana Djuric, A. Ganesan, Aleksandar Pavic, Tatjana Srdic-Rajic, Katarina Nikolic

Version undefined posted 12 October 2022

Posted

Oct 12, 2022

10.26434/chemrxiv-2022-7f7x2-v2

Analytical Chemistry

Review

Research progress of electrospray ion source principle

jiehong luo

Version undefined posted 12 October 2022

Posted

Oct 12, 2022

10.26434/chemrxiv-2022-hcvn0-v2

Analytical Chemistry

Working Paper

Online Protein Unfolding Characterized by Ion Mobility Electron Capture Dissociation Mass Spectrometry: Cytochrome C from Neutral and Acidic Solutions

Rebecca Cain, Ian Webb

Version undefined posted 12 October 2022

Posted

Oct 12, 2022

10.26434/chemrxiv-2022-w08rh

Catalysis

Working Paper

Chemodivergent C(sp3)–H and C(sp2)–H Cyanomethylation Using Engineered Carbene Transferases

Juner Zhang, Ailiena Maggiolo, Edwin Alfonzo, Runze Mao, Nicholas Porter, Nayla Abney, Frances Arnold

Version undefined posted 12 October 2022

Posted

Oct 12, 2022

10.26434/chemrxiv-2022-z6pkw

Organic Chemistry

Working Paper

Syntheses of (+)-Antrodiellin B, (−)-Hypnophilin and (−)-Coriolin and Strained 5/5/5 and 5/6/4 Skeletons via [5+2+1]/Epoxidation/Transannular Radical Cyclization

Zhi-Xiang Yu, Lu-Ning Wang, Zhiqiang Huang

Version undefined posted 12 October 2022

Posted

Oct 12, 2022

10.26434/chemrxiv-2022-lxlfz

Theoretical and Computational Chemistry

Working Paper

A spin-flip variant of the second-order approximate coupled-cluster singles and doubles method

Garrette Pauley Paran, Cansu Utku, Thomas-Christian Jagau

Version undefined posted 12 October 2022

Posted

Oct 12, 2022

10.26434/chemrxiv-2022-jrpdx

Materials Science

Working Paper

Judicious Heteroatom Doping Produces High Performance Deep Blue Multiresonant Thermally Activated Delayed Fluorescence Organic Light-Emitting Diodes

Subeesh Madayanad Suresh, Le Zhang, Tomas Matulaitis, David Hall, Changfeng Si, Alexandra Slawin, Stuart Warriner, David Beljonne, Yoann Olivier, Ifor Samuel, Eli Zysman-Colman

Version undefined posted 12 October 2022

Posted

Oct 12, 2022

10.26434/chemrxiv-2022-mp19p

Chemical Engineering and Industrial Chemistry

Review

Active Machine Learning for Chemical Engineers: a Bright Future Lies Ahead!

Yannick Ureel, Maarten R. Dobbelaere, Yi Ouyang, Kevin De Ras, Maarten K. Sabbe, Guy B. Marin, Kevin M. Van Geem

Version undefined posted 12 October 2022

Posted

Oct 12, 2022

10.26434/chemrxiv-2022-3f996

Physical Chemistry

Working Paper

Crystallographic and Computational Analysis of Solid Form Landscape of Three Structurally Related Imidazolidine-2,4-dione Active Pharmaceutical Ingredients: Nitrofurantoin, Furazidin and Dantrolene

Aija Trimdale-Deksne, Artis Kons, Liāna Orola, Anatoly Mishnev, Dmitrijs Stepanovs, Liliana Mazur, Magdalena Skiba, Marta K. Dudek, Nicolas Fantozzi, David Virieux, Evelina Colacino, Agris Bērziņš

Version undefined posted 12 October 2022

Posted

Oct 12, 2022

10.26434/chemrxiv-2022-ql13w

Materials Chemistry

Working Paper

A Readily Obtained Alternative of 1H-benzo[f]indole towards Room Temperature Ultralong Organic Phosphorescence

Xiaohua Fu, Xue Zhang, Chen Qian, Zhimin Ma, Zewei Li, Hong Jiang, Zhiyong Ma

Version undefined posted 12 October 2022

Posted

Oct 12, 2022

10.26434/chemrxiv-2022-dd7pv

Organic Chemistry

Working Paper

N-Carboxyanhydrides Directly from Amino Acids and Carbon Dioxide and their Tandem Reactions to Therapeutic Alkaloids

Thi Tran, Yi Shen, Hieu Nguyen, Shijie Deng, Hootan Roshandel, Mason Cooper, Jose Watson, Jeffery Byers, Paula Diaconescu, Loi Do

Version undefined posted 12 October 2022

Posted

Oct 12, 2022

10.26434/chemrxiv-2022-c32m5

Catalysis

Working Paper

Ligand-Assisted Gold-Catalyzed Efficient Alkynylative Cyclization with Terminal Alkynes Using H2O2 as Oxidant

A. Stephen K. Hashmi, Hongwei Shi, Martin C. Dietl, Philipp M. Stein, Matthias Rudolph, Tao Wang, Jun Li, Petra Krämer, Frank Rominger

Version undefined posted 12 October 2022

Posted

Oct 12, 2022

10.26434/chemrxiv-2022-4vj37

Theoretical and Computational Chemistry

Working Paper

Beyond single-crystal surfaces: The GAL21 water/metal force field

Paul Clabaut, Matthieu Beisert, Carine Michel, Stephan Steinmann

Version undefined posted 12 October 2022

Posted

Oct 12, 2022

10.26434/chemrxiv-2022-s1s9x-v2

Materials Chemistry

Working Paper

Template-free synthesis of mesoporous and amorphous transition metal phosphate materials

Stephanos Karafiludis, Ana Guilherme Buzanich, Christian Heinekamp, Annett Zimathies, Glen Smales, Vasile-Dan Hodoroaba, Johan ten Elshof, Franziska Emmerling, Tomasz Stawski

Version undefined posted 12 October 2022

Posted

Oct 12, 2022

10.26434/chemrxiv-2022-vz44z-v3

Physical Chemistry

Working Paper

Enhanced Sampling Aided Design of Molecular Photoswitches

Umberto Raucci, David M. Sanchez, Todd J. Martinez, Michele Parrinello

Version undefined posted 12 October 2022

Posted

Oct 12, 2022

10.26434/chemrxiv-2022-m26hg-v2

Biological and Medicinal Chemistry

Working Paper

Shortwave infrared fluorofluorophores for multicolor in vivo imaging

Irene Lim, Eric Lin, Joseph Garcia, Shang Jia, Robert Sommerhalter, Subrata Ghosh, John Gladysz, Ellen Sletten

Version undefined posted 12 October 2022

Posted

Oct 12, 2022

10.26434/chemrxiv-2022-vm3jb

Earth, Space, and Environmental Chemistry

Working Paper

Prebiotic Synthesis on Meteorite Parent Bodies: Insights from Hydrogen and Carbon Isotope Models

Laura Chimiak, John Eiler

Version undefined posted 12 October 2022

Posted

Oct 12, 2022

10.26434/chemrxiv-2022-3kzsz

Physical Chemistry

Working Paper

Conformational preference analysis in C2H6 using Orbital Forces and Non-Covalent Interactions; comparison with related systems

Trinidad Novoa, Julia Contreras-Garcia, Patrick Chaquin

Version undefined posted 12 October 2022

Posted

Oct 12, 2022

10.26434/chemrxiv-2022-4g4zf

Biological and Medicinal Chemistry

Working Paper

Stretching Peptides

Zoë C. Adams, Anthony P. Silvestri, Sorina Chiorean, Brian P. Balo, Yifan Shi, Matthew Holcomb, Shawn I. Walsh, Colleen A. Maillie, Gregory K. Pierens, Stefano Forli, K. Johan Rosengren, Philip E. Dawson

Version undefined posted 12 October 2022

Posted

Oct 12, 2022

10.26434/chemrxiv-2022-ldq4b

Agriculture and Food Chemistry

Working Paper

Synthesis of Aromatic Carbonyl Thiourea PI-28 Derivatives for the Development of Radicle Elongation Inhibitor of Parasitic Weeds

Motohiro Sonoda, Yusuke Mimura, Shizuki Noda, Atsushi Okazawa

Version undefined posted 12 October 2022

Posted

Oct 12, 2022

10.26434/chemrxiv-2022-7qm8l

Physical Chemistry

Working Paper

A Relativistic Particle Model of the H-Atom

Dave Dunstan

Version undefined posted 12 October 2022

Posted

Oct 12, 2022

10.26434/chemrxiv-2022-x06z6-v3

Catalysis

Working Paper

A high entropy oxide as high-activity electrocatalyst for water oxidation

Mohana V. Kante, Daniel Monteiro Cunha, Moritz L. Weber, Iris C. G. van den Bosch, Lisa Heymann, Emma van der Minne, Shu Ni, Lorenz J. Falling, Gertjan Koster, Felix Gunkel, Slavomír Nemšák, Horst Hahn, Leonardo Velasco, Christoph Baeumer

Version undefined posted 12 October 2022

Posted

Oct 12, 2022

10.26434/chemrxiv-2022-2x0v7

Organic Chemistry

Working Paper

Benchtop 19F nuclear magnetic resonance spectroscopy enabled kinetic studies and optimization of the synthesis of carmofur

Xina Wang, Julia Vu, Charissa Luk, Edward Njoo

Version undefined posted 12 October 2022

Posted

Oct 12, 2022

10.26434/chemrxiv-2022-9213j

Biological and Medicinal Chemistry

Working Paper

Src kinase app: valid inhibitor generation and prediction with explanation using predictive model and selfies

Mohamed Abd Elaleem

Version undefined posted 13 October 2022

Posted

Oct 13, 2022

10.26434/chemrxiv-2022-090pf-v2

Agriculture and Food Chemistry

Working Paper

Plant Terpenoid Permeability through Biological Membranes Explored via Molecular Simulations

Saad Raza, Mykayla Miller, Björn Hamberger, Josh Vermaas

Version undefined posted 13 October 2022

Posted

Oct 13, 2022

10.26434/chemrxiv-2022-qcg0x

Biological and Medicinal Chemistry

Working Paper

MELLODDY: cross pharma federated learning at unprecedented scale unlocks benefits in QSAR without compromising proprietary information

Wouter Heyndrickx, Lewis Mervin, Tobias Morawietz, Noé Sturm, Lukas Friedrich, Adam Zalewski, Anastasia Pentina, Lina Humbeck, Martijn Oldenhof, Ritsuya Niwayama, Peter Schmidtke, Nikolas Fechner, Jaak Simm, Adam Arany, Nicolas Drizard, Rama Jabal, Arina Afanasyeva, Regis Loeb, Shlok Verma, Simon Harnqvist, Matthew Holmes, Balasz Pejo, Maria Telenczuk, Nicholas Holway, Arne Dieckmann, Nicola Rieke, Friederike Zumsande, Djork-Arné Clevert, Michael Krug, Christopher Luscombe, Darren Green, Peter Ertl, Peter Antal, David Marcus, Nicolas Do Huu, Hideyoshi Fuji, Stephen Pickett, Gergely Acs, Eric Boniface, Bernd Beck, Yax Sun, Arnaud Gohier, Friedrich Rippmann, Ola Engkvist, Andreas H. Göller, Yves Moreau, Mathieu N. Galtier, Ansgar Schuffenhauer, Hugo Ceulemans

Version undefined posted 13 October 2022

Posted

Oct 13, 2022

10.26434/chemrxiv-2022-ntd3r

Biological and Medicinal Chemistry

Working Paper

Porphyrin Metalla-Assemblies Coupled to Cellulose Nanocrystals for PDT and Imaging Applications

João Simões, Georges Wagnières, Sophia Sarpaki, Vincent Sol, Bruno Therrien

Version undefined posted 13 October 2022

Posted

Oct 13, 2022

10.26434/chemrxiv-2022-9ghwv

Analytical Chemistry

Working Paper

3D Printed Electrochemical Multiwell Plate for Monitoring Food Intolerance from Intestinal Organoids

Emily Brooks, Khalil Hussain, Khushboo Kotecha, Aya Abdalla, Bhavik Patel

Version undefined posted 13 October 2022

Posted

Oct 13, 2022

10.26434/chemrxiv-2022-m1wz3

Organic Chemistry

Working Paper

Iron-mediated peptide formation in water and liquid sulfur dioxide under prebiotically plausible conditions

Constanze Sydow, Fabian Sauer, Alexander F. Siegle, Oliver Trapp

Version undefined posted 13 October 2022

Posted

Oct 13, 2022

10.26434/chemrxiv-2022-gr80t-v2

Materials Chemistry

Working Paper

Supermolecular Ferroelectric Nematic Materials

Richard Mandle

Version undefined posted 13 October 2022

Posted

Oct 13, 2022

10.26434/chemrxiv-2022-7pk00

Inorganic Chemistry

Working Paper

Polymeric Encapsulation of a Ruthenium(II) Polypyridyl Complex: From Synthesis to in vivo Studies against High-Grade Epithelial Ovarian Cancer

Gilles Gasser, Joao Antonio, Albert Gandioso, Fariba Nemati, Nancy Soliman, Robin Vinck, Fan Sun, Carine Robert, Pierre Burckel, Didier Decaudin, Christophe Thomas

Version undefined posted 13 October 2022

Posted

Oct 13, 2022

10.26434/chemrxiv-2022-2kbj5

Nanoscience

Working Paper

Bioactive hard protein coronas on poly(propylene sulfone) surfaces enable mast cell nanotherapy

Fanfan Du, Clayton Rische, Yang Li, Michael Vincent, Yuan Qian, Simseok Yuk, Sultan Almunif, Bruce Bochner, Baofu Qiao, Evan Scott

Version undefined posted 13 October 2022

Posted

Oct 13, 2022

10.26434/chemrxiv-2022-v9cz6

Organometallic Chemistry

Working Paper

A crystalline aluminum/carbon-based ambiphile capable of activation and catalytic transfer of ammonia

Felix Krämer, Jan Paradies, Israel Fernández, Frank Breher

Version undefined posted 13 October 2022

Posted

Oct 13, 2022

10.26434/chemrxiv-2022-d37lg

Organic Chemistry

Working Paper

Comprehensive Structure-Activity Relationship Studies of Cepafungin Enabled by Biocatalytic C–H Oxidations

Alexander Amatuni, Anton Shuster, Daniel Abegg, Alexander Adibekian, Hans Renata

Version undefined posted 13 October 2022

Posted

Oct 13, 2022

10.26434/chemrxiv-2022-n9lzd

Biological and Medicinal Chemistry

Working Paper

Apt-clean: Aptamer-mediated cleavage of extracellular antigen, a new strategy for the inhibition of membrane protein functions

Junya Hoshiyama, Yuga Okada, Seojung Cho, Ryosuke Ueki, Shinsuke Sando

Version undefined posted 13 October 2022

Posted

Oct 13, 2022

10.26434/chemrxiv-2022-dhdr8

Catalysis

Working Paper

Facile, green, and functional group-tolerant reductions of carboxylic acids…in water

Karthik Iyer, Chandler Nelson, Bruce Lipshutz

Version undefined posted 13 October 2022

Posted

Oct 13, 2022

10.26434/chemrxiv-2022-c3013

Organic Chemistry

Working Paper

Metal-Free S-Arylation of Phosphorothioate Diesters and Re-lated Compounds with Diaryliodonium Salts

Sudeep Sarkar, Marcin Kalek

Version undefined posted 13 October 2022

Posted

Oct 13, 2022

10.26434/chemrxiv-2022-v1zwx

Energy

Working Paper

Nannochloropsis Algae Biocathodes Improve Cathodic Energy Losses in Two-Chamber Microbial Fuel Cells

Sahand Adibnia, Kevin George

Version undefined posted 13 October 2022

Posted

Oct 13, 2022

10.26434/chemrxiv-2022-bwvzj

Catalysis

Working Paper

A comparison of photodeposited RuOx for alkaline water electrolysis

Katelynn Daly, Santiago Jimenez-Villegas, Benjamin Godwin, Martin Schoen, Oliver Calderon, Ning Chen, Simon Trudel

Version undefined posted 13 October 2022

Posted

Oct 13, 2022

10.26434/chemrxiv-2022-bs6ds

Physical Chemistry

Working Paper

Spectrally-selective Time-resolved Emission through Fourier-filtering (STEF)

Anthony Sica, Timothy Atallah, Justin Caram

Version undefined posted 13 October 2022

Posted

Oct 13, 2022

10.26434/chemrxiv-2021-g7hmw-v2

Chemical Education

Working Paper

“I am working 24/7, but I can't translate that to you”: The barriers, strategies, and needed supports reported by chemistry trainees from English-as-additional language backgrounds

Jacky M. Deng, Alison B. Flynn

Version undefined posted 13 October 2022

Posted

Oct 13, 2022

10.26434/chemrxiv-2022-bj261

Catalysis

Working Paper

Promoter-poison partnership protects platinum performance in coked cluster catalysts

Patricia Poths, Harry W. T. Morgan, Guangjing Li, Autumn Fuchs, Scott L. Anderson, Anastassia N. Alexandrova

Version undefined posted 13 October 2022

Posted

Oct 13, 2022

10.26434/chemrxiv-2022-wtlpl

Physical Chemistry

Working Paper

“Magic” sinter-resistant cluster sizes of Ptn supported on Alumina

Patricia Poths, Zixiang Hong, Guangjing Li, Scott L. Anderson, Anastassia N. Alexandrova

Version undefined posted 13 October 2022

Posted

Oct 13, 2022

10.26434/chemrxiv-2022-dlthj

Catalysis

Working Paper

A general alkene aminoarylation enabled by N-centered radical reactivity of sulfinamides

Efrey Noten, Cody Ng, Robert Wolesensky, Corey Stephenson

Version undefined posted 13 October 2022

Posted

Oct 13, 2022

10.26434/chemrxiv-2022-28crb

Materials Chemistry

Working Paper

Signal-specific reactivity of host-guest complexes controls supramolecular aggregate formation

Guotai Li, YuCheng Wan, Reece Lewis, Bowen Fan, Rienk Eelkema

Version undefined posted 13 October 2022

Posted

Oct 13, 2022

10.26434/chemrxiv-2022-vz1fz

Materials Science

Working Paper

Absorbing stress via molecular crumple zones: Strain engineering flexibility into the rigid UiO-66 material

Sven Rogge, Sander Borgmans, Veronique Van Speybroeck

Version undefined posted 13 October 2022

Posted

Oct 13, 2022

10.26434/chemrxiv-2022-71tr5

Materials Chemistry

Working Paper

Loading and Co-Solvent-Triggered Release of Okanin, a C4 Plant Key Enzyme Inhibitor, into/from Functional Microgels

Jonas Dittrich, Fabian Kolodzy, Alexander Töpel, Andrij Pich, Holger Gohlke

Version undefined posted 13 October 2022

Posted

Oct 13, 2022

10.26434/chemrxiv-2022-sgbx9-v2

Materials Science

Working Paper

Deep learning pipeline for statistical quantification of amorphous two-dimensional materials

Christopher Leist, Meng He, Xue Liu, Ute Kaiser, Haoyuan Qi

Version undefined posted 13 October 2022

Posted

Oct 13, 2022

10.26434/chemrxiv-2022-fn5z0

Materials Chemistry

Working Paper

Extraction and purification of a phycocolloid from Chaetomorpha aerea

Dennis Niedrist, Aurelie Rousset, Ronan Pierre, Niklas Papenkordt, V. Prasad Shastri, Aurelien Forget

Version undefined posted 13 October 2022

Posted

Oct 13, 2022

10.26434/chemrxiv-2022-vb9bk-v2

Agriculture and Food Chemistry

Working Paper

Multivariate tiered approach to highlight the link between large-scale integrated pesticide concentrations from POCIS and watershed land-uses

Marion Bernard, Sébastien Boutry, Robin Guibal, Soizic Morin, Sophie Lissalde, Gilles Guibaud, Margaux Saüt, Jean-Pierre Rebillard, Nicolas Mazzella

Version undefined posted 13 October 2022

Posted

Oct 13, 2022

10.26434/chemrxiv-2022-mxnqr

Energy

Working Paper

High-voltage supercapacitive swing adsorption of carbon dioxide

Muhammad Bilal, Jiajie Li, Hao Guo, Kai Landskron

Version undefined posted 13 October 2022

Posted

Oct 13, 2022

10.26434/chemrxiv-2022-98nn4

Theoretical and Computational Chemistry

Working Paper

Resolution of Electronic States in Heisenberg Cluster Models within the Unitary Group Approach

Giovanni Li Manni, Daniel Kats, Niklas Liebermann

Version undefined posted 14 October 2022

Posted

Oct 14, 2022

10.26434/chemrxiv-2022-rfmhk-v2

Biological and Medicinal Chemistry

Working Paper

A Strategy to Trap Oxygen and to Kill Cancer Cells by Photodynamic Therapy

Marie Gaschard, Daniel L. Stares, Manuel Gallardo-Villagrán, David Yannick Leger, Bertrand Liagre, Christoph A. Schalley, Bruno Therrien

Version undefined posted 14 October 2022

Posted

Oct 14, 2022

10.26434/chemrxiv-2022-2gqfs

Catalysis

Working Paper

AIMSim: An Accessible Cheminformatics Platform for Similarity Operations on Chemicals Datasets

Himaghna Bhattacharjee, Jackson Burns, Dionisios Vlachos

Version undefined posted 14 October 2022

Posted

Oct 14, 2022

10.26434/chemrxiv-2022-nw6f5-v5

Catalysis

Working Paper

Hydrophobized Poly(Heptazine Imide) for Highly Effective Photocatalytic Hydrogen Peroxide Production in a Biphasic Fatty Alcohol-Water System

Igor Krivtsov, Ashish Vazirani, Dariusz Mitoraj, Mohamed M. Elnagar, Christof Neumann, Andrey Turchanin, Yolanda Patiño, Salvador Ordóñez, Robert Leiter, Mika Lindén, Ute Kaiser, Radim Beranek

Version undefined posted 14 October 2022

Posted

Oct 14, 2022

10.26434/chemrxiv-2022-1rc02-v2

Catalysis

Working Paper

Expanding the Reactivity of Flavin Dependent Halogenases Toward Olefins via Enantioselective Intramolecular Haloetherification and Chemoenzymatic Oxidative Rearrangements

Yuhua Jiang, Dibyendu Mondal, Jared Lewis

Version undefined posted 14 October 2022

Posted

Oct 14, 2022

10.26434/chemrxiv-2022-61360-v3

Materials Science

Working Paper

Shearing Friction Behaviour of Synthetic Polymers Compared to a Functionalized Polysaccharide on Biomimetic Surfaces: Models for the Prediction of Performance of Eco-designed Formulations

Benjamin J. Coscia, John C. Shelley, Andrea R. Browning, Jeffrey M. Sanders, Robin Chaudret, Roger Rozot, Fabien Léonforte, Mathew D. Halls, Gustavo S. Luengo

Version undefined posted 14 October 2022

Posted

Oct 14, 2022

10.26434/chemrxiv-2022-03q4x-v2

Physical Chemistry

Working Paper

Revealing Carbon Capture Chemistry with 17-Oxygen NMR Spectroscopy

Astrid Berge, Suzi Pugh, Marion Short, Chanjot Kaur, Ziheng Lu, Jung-Hoon Lee, Chris Pickard, Abdelhamid Sayari, Alexander Forse

Version undefined posted 14 October 2022

Posted

Oct 14, 2022

10.26434/chemrxiv-2021-09vcw-v3

Catalysis

Working Paper

pi-Bond Directed C-2 Amination of Indoles: Catalysis Development, Mechanistic Investigation, and Substrate Scope

Sandeep Vemula, Dinesh Kumar, Gregory Cook

Version undefined posted 14 October 2022

Posted

Oct 14, 2022

10.26434/chemrxiv-2022-hmhrz

Theoretical and Computational Chemistry

Working Paper

Effect of Stacking Interactions on Charge Transfer States in Photoswitches Interacting with Ion Channels

Vito Federico Palmisano, Shirin Faraji, Juan Jose Nogueira

Version undefined posted 14 October 2022

Posted

Oct 14, 2022

10.26434/chemrxiv-2022-gkwnf

Chemical Engineering and Industrial Chemistry

Working Paper

Emergent chemical behavior in mixed food and lignocellulosic green waste hydrothermal liquefaction

Heather LeClerc, Jeffrey Page, Geoffrey Tompsett, Sydney Niles, Amy McKenna, Julia Valla, Michael Timko, Andrew Teixeira

Version undefined posted 14 October 2022

Posted

Oct 14, 2022

10.26434/chemrxiv-2022-0k0jg

Polymer Science

Working Paper

Improved Characterization of Polyoxazolidinones by Incorporating Solubilizing Side Chains

Allison Wong, Melissa Barrera, Arpan Pal, Jessica Lamb

Version undefined posted 14 October 2022

Posted

Oct 14, 2022

10.26434/chemrxiv-2022-1crdw

Catalysis

Working Paper

Polyketones from Carbon Dioxide and Ethylene by Integrating Electrochemical and Organometallic Catalysis

Henry Dodge, Benjamin Natinsky, Brandon Jolly, Haochuan Zhang, Yu Mu, Scott Chapp, Thi Tran, Paula Diaconescu, Loi Do, Dunwei Wang, Chong Liu, Alexander Miller

Version undefined posted 14 October 2022

Posted

Oct 14, 2022

10.26434/chemrxiv-2022-c9gkl

Catalysis

Review

Tuning reactivity through modifications of organometallic complexes on an electrode surface

Yi Shen, Yu Mu, Dunwei Wang, Chong Liu, Paula Diaconescu

Version undefined posted 14 October 2022

Posted

Oct 14, 2022

10.26434/chemrxiv-2022-pfqrp

Organic Chemistry

Working Paper

Size-Dependency of Hückel’s Rule in Neutral Molecules: Alternating Behavior in Global Ring Current of Furan-Acetylene Macrocycles

Yuval Rahav, Shinaj Rajagopalan, Or Dishi, Benny Bogoslavsky, Ori Gidron

Version undefined posted 14 October 2022

Posted

Oct 14, 2022

10.26434/chemrxiv-2022-vwm3t

Organic Chemistry

Working Paper

Discovery of Oxygen Induced Chemoselectivity in Pd-catalyzed C-H Functionalization: Cross Dehydrogenative Coupling vs C-H Amination

Sheba Ann Babu, Sunil Varughese, Jomon Mathew, Jubi John

Version undefined posted 14 October 2022

Posted

Oct 14, 2022

10.26434/chemrxiv-2022-2pl58

Polymer Science

Working Paper

Transition of Self-assembled Structures in Poly(N- octadecyl acrylamide-co-hydroxylethyl acrylamide) Random Copolymer Films

Mao Kikuchi, Nozomi Saito, Mizuki Ohke, Shotaro Nishitsuji, Shusaku Nagano, Jun Matsui

Version undefined posted 14 October 2022

Posted

Oct 14, 2022

10.26434/chemrxiv-2022-pmstk

Materials Science

Working Paper

THE ROLE OF SOLVENT QUALITY AND OF COMPETITIVE ADSORPTION ON THE EFFICIENCY OF SUPERPLASTICIZERS IN ALKALI-ACTIVATED SLAG PASTES

Clara Paillard, Marien Aparicio Cordoba, Nicolas Sanson, Jean-Baptiste d'Espinose de Lacaillerie, Guylaine Ducouret, Pascal Boustingorry, Marie Jachiet, Claire Giraudeau, Vanessa Kocaba

Version undefined posted 14 October 2022

Posted

Oct 14, 2022

10.26434/chemrxiv-2022-jv2xz

Catalysis

Working Paper

Modulation of Co-N4 active sites in 1D-2D heterostructure as bifunctional electrocatalyst for nitrate and nitrogen reduction reaction

Sourav Paul, Sougata Sarkar, Ashadul Adalder, Samadhan Kapse, Ranjit Thapa, Uttam Kumar Ghorai

Version undefined posted 14 October 2022

Posted

Oct 14, 2022

10.26434/chemrxiv-2022-q8fq3

Polymer Science

Working Paper

Highly Porous and Drug Loaded Amorphous Solid Dispersions Microfiber Scaffolds of Indomethacin prepared by Melt Electrowriting

Larissa Keßler, Zeynab Mirzaei, Juliane C. Kade, Robert Luxenhofer

Version undefined posted 17 October 2022

Posted

Oct 17, 2022

10.26434/chemrxiv-2022-m7750

Organic Chemistry

Working Paper

Is Schleyer’s Predicted All-Cis [10]Annulene an Unstable Framework?

Karnjit Parmar, Christa Blaquiere, Brianna Lukan, Sydnie Gengler, Michel Gravel

Version undefined posted 17 October 2022

Posted

Oct 17, 2022

10.26434/chemrxiv-2022-zhvtf

Materials Science

Working Paper

Deterministic Quantum Light Arrays from Giant Silica-Shelled Quantum Dots

Hao Nguyen, David Sharp, Johannes Froech, Yi-Yu Cai, Shenwei Wu, Madison Monahan, Christopher Munley, Arnab Manna, Arka Majumdar, Cherie Kagan, Brandi Cossairt

Version undefined posted 17 October 2022

Posted

Oct 17, 2022

10.26434/chemrxiv-2022-7m01r

Theoretical and Computational Chemistry

Working Paper

Impacts of Polarizable Continuum Models on the SCF Convergence and DFT Delocalization Error of Large Molecules

Fangning Ren, Fang Liu

Version undefined posted 17 October 2022

Posted

Oct 17, 2022

10.26434/chemrxiv-2022-w3t9p-v3

Analytical Chemistry

Working Paper

Adduct Ions as Diagnostic Probes of Metallosupramolecular Complexes using Ion Mobility Mass Spectrometry

Niklas Geue, Tom Bennett, Lennart Ramakers, Grigore Timco, Eric McInnes, Neil Burton, Peter Armentrout, Richard Winpenny, Perdita Barran

Version undefined posted 17 October 2022

Posted

Oct 17, 2022

10.26434/chemrxiv-2022-lnq8t

Polymer Science

Working Paper

Ultralarge-Pore, Record-Low Density Three-Dimensional Covalent Organic Framework for Controlled Drug Delivery

Yu Zhao, Saikat Das, Taishu Sekine, Haruna Mabuchi, Tsukasa Irie, Jin Sakai, Dan Wen, Teng Ben, Yuichi Negishi

Version undefined posted 17 October 2022

Posted

Oct 17, 2022

10.26434/chemrxiv-2022-cj4tx

Inorganic Chemistry

Working Paper

Tb3+ Photophysics: Mapping the radiative and non-radiative transition probabilities of [Tb(H2O)9]3+ using molecular photophysics

Nicolaj Kofod, Thomas Just Sørensen

Version undefined posted 17 October 2022

Posted

Oct 17, 2022

10.26434/chemrxiv-2022-hjx8v

Theoretical and Computational Chemistry

Working Paper

Assessing the role of the Kohn-Sham density in the calculation of the low-lying Bethe-Salpeter excitation energies

Aseem Rajan Kshirsagar, Roberta Poloni

Version undefined posted 17 October 2022

Posted

Oct 17, 2022

10.26434/chemrxiv-2022-18bff

Catalysis

Working Paper

Electrochemical Properties and Local Structure of the TEMPO/TEMPO+ Redox Pair in Ionic Liquids

Kateryna Goloviznina, Mathieu Salanne

Version undefined posted 17 October 2022

Posted

Oct 17, 2022

10.26434/chemrxiv-2022-cd8xm

Theoretical and Computational Chemistry

Working Paper

BICePs v2.0: Software for Ensemble Reweighting using Bayesian Inference of Conformational Populations

Robert Raddi, Yunhui Ge, Vincent Voelz

Version undefined posted 17 October 2022

Posted

Oct 17, 2022

10.26434/chemrxiv-2022-1b24c

Physical Chemistry

Review

Minimal Active Space: NOSCF and NOSI in Multistate Density Functional Theory

Yangyi Lu, Ruoqi Zhao, Jun Zhang, Meiyi Liu, Jiali Gao

Version undefined posted 17 October 2022

Posted

Oct 17, 2022

10.26434/chemrxiv-2022-dzn5h-v2

Catalysis

Working Paper

Reversible Alkaline Hydrogen Evolution and Oxidation Reactions Using Ni–Mo Catalysts Supported on Carbon

Rituja Patil, Manjodh Kaur, Stephen House, Lance Kavalsky, Keda Hu, Shirley Zhong, Dilip Krishnamurthy, Venkatasubramanian Viswanathan, Judith Yang, Yushan Yan, Judith Lattimer, James McKone

Version undefined posted 17 October 2022

Posted

Oct 17, 2022

10.26434/chemrxiv-2022-dc2zn

Organic Chemistry

Working Paper

A Deep Blue Heteroatom Doped Nonacene That Exhibits Multi-Resonant Thermally Activated Delayed Fluorescence and its Use as an Emitter in High-Performance Deep Blue Organic Light-Emitting Diodes

Subeesh Madayanad Suresh, Le Zhang, David Hall, Changfeng Si, Gaetano Ricci, Tomas Matulaitis, Alexandra Slawin, Stuart Warriner, Yoann Olivier, Ifor Samuel, Eli Zysman-Colman

Version undefined posted 17 October 2022

Posted

Oct 17, 2022

10.26434/chemrxiv-2022-nb1sf

Chemical Engineering and Industrial Chemistry

Working Paper

Economic Evaluation of Infrastructures for Thermochemical Upcycling of Post-Consumer Plastic Waste

Jiaze Ma, Philip Tominac, Horacio Aguirre-Villegas, Olumide Olafasakin, Mark Mba-Wright, Craig H. Benson, George W. Huber, Victor M. Zavala

Version undefined posted 17 October 2022

Posted

Oct 17, 2022

10.26434/chemrxiv-2022-v838h

Analytical Chemistry

Working Paper

Introducing state-of-the-art forensics into instrumental analysis laboratory: detection of document forgery with laser desorption/ionization mass spectrometry

Igor Kaltashov, Kenyon Kowalski, Ryan Sullivan, Alyssa Marsico, Nicholas DeGraan-Weber

Version undefined posted 17 October 2022

Posted

Oct 17, 2022

10.26434/chemrxiv-2022-tzmt9

Biological and Medicinal Chemistry

Review

The Proteomics Standards Initiative at Twenty Years: Current Activities and Future Work

Eric W Deutsch, Juan Antonio Vizcaíno, Andrew R Jones, Pierre-Alain Binz, Henry Lam, Joshua Klein, Wout Bittremieux, Yasset Perez-Riverol, David L Tabb, Mathias Walzer, Sylvie Ricard-Blum, Henning Hermjakob, Steffen Neumann, Tytus D Mak, Shin Kawano, Luis Mendoza, Tim Van Den Bossche, Ralf Gabriels, Nuno Bandeira, Jeremy Carver, Benjamin Pullman, Zhi Sun, Nils Hoffmann, Jim Shofstahl, Yunping Zhu, Luana Licata, Federica Quaglia, Silvio CE Tosatto, Sandra E Orchard

Version undefined posted 17 October 2022

Posted

Oct 17, 2022

10.26434/chemrxiv-2022-ksqg1

Catalysis

Working Paper

Epitaxial thin film of high entropy oxide as electrocatalyst for oxygen evolution reaction

Ranjan Kumar Patel, Ramesh Naidu Jenjeti, Rajat Kumar, Nandana Bhattacharya, Christoph Klewe, Padraic Shafer, S. Sampath, Srimanta Middey

Version undefined posted 17 October 2022

Posted

Oct 17, 2022

10.26434/chemrxiv-2022-6bjc9

Catalysis

Working Paper

Enantioselective Single and Dual a-C–H Bond Functionalization of Cyclic Amines via Enzymatic Carbene Transfer

Xinkun Ren, Bo M. Couture, Ningyu Liu, Manjinder S. Lall, Jeffrey T. Kohrt, Rudi Fasan

Version undefined posted 17 October 2022

Posted

Oct 17, 2022

10.26434/chemrxiv-2022-pn7rj

Materials Science

Working Paper

Analysis of Raman spectra with surface and nanocrystalline growth in carbon nitride thin films with nitrogen flow rate

Ritambhara Dash, Pravanshu Mohanta, Arnab Bhattacharyya

Version undefined posted 17 October 2022

Posted

Oct 17, 2022

10.26434/chemrxiv-2022-7123z

Materials Science

Review

Bioceramics for medical applications: a computational view

Ritambhara Dash, Abhay Kumar Rajak, Ramagiri Praveen Kumar, Parameshwar Kommu, Shruti Sharma, Mukesh Gurjar, Arnab Bhattacharyya

Version undefined posted 17 October 2022

Posted

Oct 17, 2022

10.26434/chemrxiv-2022-n3tjf

Theoretical and Computational Chemistry

Working Paper

Spin–orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory: Implementation and benchmark calculations

Saikiran Kotaru, Pavel Pokhilko, Anna Krylov

Version undefined posted 17 October 2022

Posted

Oct 17, 2022

10.26434/chemrxiv-2022-jktk8

Materials Science

Working Paper

Modular mixing in plasmonic metal oxide nanocrystal gels with thermoreversible links

Jiho Kang, Zachary M. Sherman, Hannah S. N. Crory, Diana L. Conrad, Marina W. Berry, Benjamin J. Roman, Eric V. Anslyn, Thomas M. Truskett, Delia J. Milliron

Version undefined posted 17 October 2022

Posted

Oct 17, 2022

10.26434/chemrxiv-2022-m40v2

Physical Chemistry

Working Paper

Electric fields drive bond homolysis

Boyuan Zhang, Cedric Schaack, Claudia Prindle, Ethan Vo, Miriam Aziz, Michael Steigerwald, Timothy Berkelbach, Colin Nuckolls, Latha Venkataraman

Version undefined posted 17 October 2022

Posted

Oct 17, 2022

10.26434/chemrxiv-2022-v5kts-v2

Analytical Chemistry

Working Paper

Synthesis and characterization of new N-Heterocyclic-BF3 adducts and their reactivity vs water

Adolfo I. B. Romo, Md Sazzad Hossain, Toby J. Woods, Joaquin Rodriguez-Lopez

Version undefined posted 17 October 2022

Posted

Oct 17, 2022

10.26434/chemrxiv-2022-0l7qf

Analytical Chemistry

Working Paper

Classification of Cannabinoid Spectra Using Machine Learning

Narayan Kabra, Gianluca Serra, Miguel Lozano, Matteo Tommasini, Karthik Sankaranarayanan, Nisha Rani Agarwal

Version undefined posted 17 October 2022

Posted

Oct 17, 2022

10.26434/chemrxiv-2022-9zhk2

Organic Chemistry

Working Paper

Two-Step Continuous-Flow Synthesis of 6-Membered Cyclic Iodonium Salts via Anodic Oxidation

Julian Spils, Thomas Wirth, Boris J. Nachtsheim

Version undefined posted 17 October 2022

Posted

Oct 17, 2022

10.26434/chemrxiv-2022-9q4px

Physical Chemistry

Working Paper

Fibrils emerging from droplets: Molecular guiding principles behind phase transitions of short peptide-based condensates

Wojciech P. Lipiński, Johannes Zehnder, Manzar Abbas, Peter Güntert, Evan Spruijt, Thomas Wiegand

Version undefined posted 17 October 2022

Posted

Oct 17, 2022

10.26434/chemrxiv-2022-6tz18

Catalysis

Working Paper

Why are Aromatic Additives Effective in Asymmetric Organocatalysis?

Subhrashis Banerjee, Kumar Vanka

Version undefined posted 18 October 2022

Posted

Oct 18, 2022

10.26434/chemrxiv-2022-g40k5

Materials Science

Working Paper

ZnOS+C adsorbent for the effective removal of Fast Green dye from synthetic and real wastewater

Sachin ., Biplob Kumar Pramanik, Harshit Gupta, Shrawan Kumar, Jai Shankar Tawale, Kalpit Shah, Nahar Singh

Version undefined posted 18 October 2022

Posted

Oct 18, 2022

10.26434/chemrxiv-2022-8m2z7

Biological and Medicinal Chemistry

Working Paper

Towards uncoding hepatotoxicity of approved drugs through navigation of multiverse and consensus chemical spaces

Edgar López-López, José L. Medina-Franco

Version undefined posted 18 October 2022

Posted

Oct 18, 2022

10.26434/chemrxiv-2022-nk4vf

Biological and Medicinal Chemistry

Working Paper

Inducing long lasting B cell and T cell immunity against multiple variants of SARS-CoV-2 through mutant bacteriophage Qβ – receptor binding domain conjugate

Zibin Tan, Canchai Yang, Po-han Lin, Sherif Ramadan, Weizhun Yang, Zahra Rashidijahanabad, Shuyao Lang, Fatemeh Shafieichaharberoud, Jia Gao, Nachy Soloff, Xuanjun Wu, Steven Bolin, Dohun Pyeon, Xuefei Huang

Version undefined posted 18 October 2022

Posted

Oct 18, 2022

10.26434/chemrxiv-2022-rdk8m

Theoretical and Computational Chemistry

Working Paper

TeraChem Protocol Buffers (TCPB): Accelerating QM and QM/MM Simulations with a Client-Server Model

Vinícius Wilian Cruzeiro, Yuanheng Wang, Elisa Pieri, Edward Hohenstein, Todd Martínez

Version undefined posted 18 October 2022

Posted

Oct 18, 2022

10.26434/chemrxiv-2022-0xnn3

Organic Chemistry

Working Paper

Enantioselective hydroalkoxylation of 1, 3-dienes via Ni-catalysis

Qi Li, Zhen Wang, Vy Dong, Xiao-Hui Yang

Version undefined posted 18 October 2022

Posted

Oct 18, 2022

10.26434/chemrxiv-2022-h9x2q

Catalysis

Working Paper

Observation of asymmetric oxidation catalysis with B20 chiral crystals

Guowei Li, Qun Yang, Kaustuv Manna, Yang Zhang, Hua Lv, Anastasios Markou, Yan Sun, Claudia Felser

Version undefined posted 18 October 2022

Posted

Oct 18, 2022

10.26434/chemrxiv-2022-84gsb

Biological and Medicinal Chemistry

Working Paper

Covalent Protein Inhibitors via Tyrosine Conjugation with Cyclic Imine Mannich Electrophiles

Sijie Wang, Marco Hadisurya, W. Andy Tao, Emily Dykhuizen, Casey Krusemark

Version undefined posted 18 October 2022

Posted

Oct 18, 2022

10.26434/chemrxiv-2022-tvgn1

Theoretical and Computational Chemistry

Working Paper

ReNeGate: Reaction Network Graph Theoretical tool for automated mechanistic studies in computational homogeneous catalysis

Ali Hashemi, Sana Bougueroua, Marie-Pierre Gaigeot, Evgeny Pidko

Version undefined posted 18 October 2022

Posted

Oct 18, 2022

10.26434/chemrxiv-2022-x468n-v2

Inorganic Chemistry

Working Paper

Cationic Tetrylene-Iron(0) Complexes: Access Points for Cooperative, Reversible Dihydrogen Activation and Open-Shell Iron(-I) Ferrato-Tetrylenes

Terrance Hadlington, Philip Keil, Ademola Soyemi, Kilian Weisser, Christian Limberg, Tibor Szilvasi

Version undefined posted 18 October 2022

Posted

Oct 18, 2022

10.26434/chemrxiv-2022-7cztk

Catalysis

Working Paper

Clean synthetic strategies to dopamine-based biologically active molecules from lignin: A green path to drug discovery

Anastasiia Afanasenko, Xianyuan Wu, Alessandra DeSanti, Walid Elgaher, Andreas M. Kany, Roya Shafiei, Marie-Sophie Schulze, Thomas Schulz, Jörg Haupenthal, Anna K. H. Hirsch, Katalin Barta

Version undefined posted 18 October 2022

Posted

Oct 18, 2022

10.26434/chemrxiv-2022-b6rn4

Physical Chemistry

Working Paper

Label-free identification of spore-forming bacteria using ultra-broadband multiplex CARS (coherent anti-Stokes Raman scattering) microspectroscopy

Kyosuke Tanaka, Ryosuke Oketani, Takeshi Terada, Philippe Leproux, Yuki Morono, Hideaki Kano

Version undefined posted 18 October 2022

Posted

Oct 18, 2022

10.26434/chemrxiv-2022-hphtg

Catalysis

Working Paper

Catalytic Performance of Micro-Mesoporous Zirconosilicates Prepared by Non-Hydrolytic Sol-Gel in Ethanol-To-Butadiene Transformation and Related Reactions

Dalibor Hradsky, Petr Machac, David Skoda, Lucie Leonova, Petr Sazama, Jana Pastvova, Dalibor Kaucky, Dalibor Vsiansky, Zdenek Moravec, Ales Styskalik

Version undefined posted 18 October 2022

Posted

Oct 18, 2022

10.26434/chemrxiv-2022-n5xkb

Organic Chemistry

Working Paper

Access to Spirooxindole-fused Cyclopentanes via Stereoselective Organocascade Reaction using Bifunctional Catalysis

Andrea Vopálenská, Vojtěch Dočekal, Simona Petrželová, Ivana Císařová, Jan Veselý

Version undefined posted 18 October 2022

Posted

Oct 18, 2022

10.26434/chemrxiv-2022-35338

Theoretical and Computational Chemistry

Working Paper

Optimal bond-constraint topology for molecular dynamics simulations of cholesterol

Balázs Fábián, Sebastian Thallmair, Gerhard Hummer

Version undefined posted 18 October 2022

Posted

Oct 18, 2022

10.26434/chemrxiv-2022-t41rx

Energy

Working Paper

Cooling-rate computer simulations for the description of crystallization of organic phase-change materials

Victor Nazarychev, Artyom Glova, Sergey Larin, Alexey Lyulin, Sergey Lyulin, Andrey Gurtovenko

Version undefined posted 18 October 2022

Posted

Oct 18, 2022

10.26434/chemrxiv-2022-jcxmz

Inorganic Chemistry

Working Paper

Testing the Limits of Imbalanced CPET Reactivity: Mechanistic Crossover in H-atom Abstraction by Co(III)-oxo Complexes

Norman Zhao, McKenna Goetz, Joseph Schneider, John Anderson

Version undefined posted 18 October 2022

Posted

Oct 18, 2022

10.26434/chemrxiv-2022-7fkj9

Physical Chemistry

Working Paper

Dispersive X-ray Absorption Spectroscopy for Time-Resolved In Situ Monitoring of Mechanochemical Reactions

Adam Michalchuk, Ana Guilherme Buzanich, C. Tufan Cakir, Martin Radtke, M. Bilal Haider, Franziska Emmerling, Paulo F. M. de Oliveira

Version undefined posted 18 October 2022

Posted

Oct 18, 2022

10.26434/chemrxiv-2022-cvdg2

Catalysis

Working Paper

Rapid Lewis Acid Screening and Reaction Optimization using 3D Printed Catalyst Impregnated Stirrer Devices in the Synthesis of Heterocycles

Rumintha Thavarajah, Matthew Penny, Ryo Torii, Stephen Hilton

Version undefined posted 18 October 2022

Posted

Oct 18, 2022

10.26434/chemrxiv-2022-vtdr5

Energy

Working Paper

Fluorine-Rich Oxyfluoride Spinel Li1.25Ni0.625Mn1.125O3F Utilizing Redox-Active Ni and Mn for High Capacity and Improved Cyclability

Hong Cai, Ruiyong Chen, Mounib Bahri, Cara Hawkins, Manel Sonni, Luke Daniels, Jungwoo Lim, Jae Evans, Marco Zanella, Leanne Jones, Troy Manning, Tim Veal, Laurence Hardwick, Matthew Dyer, Nigel Browning, John Claridge, Matthew Rosseinsky

Version undefined posted 18 October 2022

Posted

Oct 18, 2022

10.26434/chemrxiv-2022-8f3fk

Physical Chemistry

Working Paper

Caught in the act: real-time observation of the solvent response that promotes excited-state proton transfer in pyranine

Claudius Hoberg, Justin Talbot, James Shee, Thorsten Ockelmann, Debasish DasMahanta, Fabio Novelli, Martin Head-Gordon, Martina Havenith

Version undefined posted 18 October 2022

Posted

Oct 18, 2022

10.26434/chemrxiv-2021-60zjv-v3

Organometallic Chemistry

Working Paper

Electronic Effects of Aminoindenyl ligands Coordinated to Manganese: Structures and Properties of a Mn(0) Metalloradical and Bimetallic Mn(-I)/Mn(I) Adduct

David Tresp, Hagen Neugebauer, Stefan Grimme, Andreas Hansen, Demyan Prokopchuk

Version undefined posted 18 October 2022

Posted

Oct 18, 2022

10.26434/chemrxiv-2022-rmtbp-v2

Catalysis

Working Paper

Can the CO2 Reduction Reaction be Improved on Cu: Selectivity and Intrinsic Activity of Functionalized Cu Surfaces

Oliver Christensen, Siqi Zhao, Zhaozong Sun, Alexander Bagger, Jeppe Vang Lauritsen, Steen Uttrup Pedersen, Kim Daasbjerg, Jan Rossmeisl

Version undefined posted 18 October 2022

Posted

Oct 18, 2022

10.26434/chemrxiv-2022-fd190-v6

Organic Chemistry

Working Paper

Readily Accessible Strained Difunctionalized trans-Cyclooctenes with Fast Click and Release Capabilities

Daan Sondag, Luuk Maartense, Heleen de Jong, Frank de Kleijne, Kim Bonger, Dennis Lowik, Thomas Boltje, Jan Dommerholt, Paul White, Daniel Blanco-Ania, Floris Rutjes

Version undefined posted 18 October 2022

Posted

Oct 18, 2022

10.26434/chemrxiv-2022-klj4d

Catalysis

Working Paper

Machine Learning Identification of Active Sites in Graphite-Conjugated Catalysts

Kunal Lodaya, Nathan Ricke, Kelly Chen, Troy Van Voorhis

Version undefined posted 18 October 2022

Posted

Oct 18, 2022

10.26434/chemrxiv-2022-c585m

Polymer Science

Working Paper

Copolymerization Reactivity Ratio Inference: Determining Confidence Contours in Parameter Space via a Bayesian Hierarchical Approach

Robert Reischke

Version undefined posted 18 October 2022

Posted

Oct 18, 2022

10.26434/chemrxiv-2022-dhcdh

Catalysis

Working Paper

Correlations between experiments and simulations for formic acid oxidation

Alexander Bagger, Kim D. Jensen, Maryam Rashedi, Rui Luo, Jia Du, Damin Zhang, Inês J. Pereira, María Escudero-Escribano, Matthias Arenz, Jan Rossmeisl

Version undefined posted 18 October 2022

Posted

Oct 18, 2022

10.26434/chemrxiv-2022-t4lqn-v3

Physical Chemistry

Working Paper

Thermally Accessible Prebiotic Pathways for Forming RNA and Protein Precursors

Qiyuan Zhao, Sanjay Garimella, Brett Savoie

Version undefined posted 18 October 2022

Posted

Oct 18, 2022

10.26434/chemrxiv-2022-mw3gb

Polymer Science

Working Paper

Role of Cation-π Interactions in the Phase Behavior and Thermodynamics of Complex Coacervates

Jun Huang, Lexi Knight, Jennifer Laaser

Version undefined posted 18 October 2022

Posted

Oct 18, 2022

10.26434/chemrxiv-2022-g13t8

Theoretical and Computational Chemistry

Working Paper

Size dependence of optical nonlinearity for H-capped carbon chains, H-(C≡C)n-H: Analysis of its nature and prediction for long chains

Zeyu Liu, Jiaojiao Wang, Qing Zhou, Tian Lu, Xia Wang, Xiufen Yan, Mengdi Zhao, Aihua Yuan

Version undefined posted 19 October 2022

Posted

Oct 19, 2022

10.26434/chemrxiv-2022-dnf52

Catalysis

Working Paper

In Operando investigations of oscillatory water and carbonate effects in MEA-based CO2 electrolysis devices

Asger Moss, Sahil Garg, Marta Mirolo, Carlos Giron, Roosa Ilvonen, Ib Chorkendorff, Jakub Drnec, Brian Seger

Version undefined posted 19 October 2022

Posted

Oct 19, 2022

10.26434/chemrxiv-2022-54ccs

Theoretical and Computational Chemistry

Working Paper

MLRNet: Combining physics-motivated potential model with neural network for intermolecular potential energy surface construction

You Li, Yu Zhai, Hui Li

Version undefined posted 19 October 2022

Posted

Oct 19, 2022

10.26434/chemrxiv-2022-fdh5d

Biological and Medicinal Chemistry

Working Paper

Azide click chemistry on magnetotactic bacteria: a versatile technique to attach a cargo

Paul Soto, Mila Sirinelli-Kojadinovic, Maximilien Rouzaud, Damien Faivre

Version undefined posted 19 October 2022

Posted

Oct 19, 2022

10.26434/chemrxiv-2022-dtb1t

Theoretical and Computational Chemistry

Working Paper

Charge-transfer-to-solvent states provide a sensitive spectroscopic probe of the local solvent structure around anions

Ronit Sarangi, Kaushik Nanda, Anna I. Krylov

Version undefined posted 19 October 2022

Posted

Oct 19, 2022

10.26434/chemrxiv-2022-754cx-v3

Inorganic Chemistry

Working Paper

A Redox-active Manganate(0) Dicarbene Metalloradical

Ageliki Karagiannis, Alexei Tyryshkin, Roger Lalancette, Denis Spasyuk, Asmaa Washington, Demyan Prokopchuk

Version undefined posted 19 October 2022

Posted

Oct 19, 2022

10.26434/chemrxiv-2022-9tb5p-v2

Organic Chemistry

Working Paper

Disentangling global and local ring currents

David Bradley, Michael Jirásek, Harry Anderson, Martin Peeks

Version undefined posted 19 October 2022

Posted

Oct 19, 2022

10.26434/chemrxiv-2022-0dznf

Analytical Chemistry

Working Paper

Positively bound: Remapping of Increased Positive Charge Drives SARS-CoV-2 Spike Evolution to Optimize its Binding to Cell Surface Receptors

Sang Hoon Kim, Fiona L. Kearns, Mia A. Rosenfeld, Lane Votapka, Lorenzo Casalino, Micah Papanikolas, Rommie E. Amaro, Ronit Freeman

Version undefined posted 19 October 2022

Posted

Oct 19, 2022

10.26434/chemrxiv-2022-dmqq3

Theoretical and Computational Chemistry

Review

Development and Applications of the Density-based Theory of Chemical Reactivity

Shubin Liu, Chunying Rong, Dongbo Zhao, Xin He

Version undefined posted 19 October 2022

Posted

Oct 19, 2022

10.26434/chemrxiv-2022-knpb0

Chemical Education

Working Paper

Polystyrene Laboratory Analysis: A Hands-On Experience to Determine the Molecular Weight of Polystyrene Through Spin Casting in A University Laboratory Setting

Sahil Sood, Sean Fang, Alexander Wang, Thomas Luong, Justin Kim, Arkajyoti Sinha, John Jerome, Miriam Rafailovich

Version undefined posted 19 October 2022

Posted

Oct 19, 2022

10.26434/chemrxiv-2022-p7gnq

Organic Chemistry

Working Paper

Streamlined Access to Novel Activators and Degraders of the Aryl Hydrocarbon Receptor through a Rewired Multicomponent Reaction

Ouldouz Ghashghaei, Frederick Hartung, Marina Pedrola, Alejandro Diaz, Ismael Sánchez-Vera, Joan Gil, Anna Hätälä, Katharina M. Rolfes, Francisco Javier Luque, Thomas Haarmann-Stemmann, Rodolfo Lavilla

Version undefined posted 19 October 2022

Posted

Oct 19, 2022

10.26434/chemrxiv-2022-46mf3

Organic Chemistry

Working Paper

Denitrative hydroxylation of unactivated nitroarenes

Lee Duff, Harry Meakin, Adam Richardson, Andrew Greener, George Smith, Ivan Ocaña, Victor Chechik, Michael James

Version undefined posted 19 October 2022

Posted

Oct 19, 2022

10.26434/chemrxiv-2022-9l5gq

Catalysis

Working Paper

Reactivity of Single-Atom Alloys as Easy as Counting to Ten

Julia Schumann, Michail Stamatakis, Angelos Michaelides, Romain Réocreux

Version undefined posted 19 October 2022

Posted

Oct 19, 2022

10.26434/chemrxiv-2022-d5hhf

Theoretical and Computational Chemistry

Working Paper

Molecular screening for solid–solid phase transition by machine learning

Daisuke Takagi, Kazuki Ishizaki, Toru Asahi, Takuya Taniguchi

Version undefined posted 19 October 2022

Posted

Oct 19, 2022

10.26434/chemrxiv-2022-8z976-v2

Polymer Science

Working Paper

Chemical fuel-driven dissipative living materials

Hyuna Jo, Serxho Selmani, Zhibin Guan, Seunghyun Sim

Version undefined posted 19 October 2022

Posted

Oct 19, 2022

10.26434/chemrxiv-2022-2kd0k

Catalysis

Working Paper

Versatile high energy X-ray transparent electrolysis cell for operando measurements

Asger Moss, Joel Hätinen, Peter Kúš, Sahil Garg, Marta Mirolo, Ib Chorkendorff, Brian Seger, Jakub Drnec

Version undefined posted 19 October 2022

Posted

Oct 19, 2022

10.26434/chemrxiv-2022-7v75p-v2

Physical Chemistry

Working Paper

Description of conformational ensembles of disordered proteins by residue-local probabilities

Adolfo Bastida, José Zúñiga, Beatriz Miguel, Miguel A. Soler

Version undefined posted 20 October 2022

Posted

Oct 20, 2022

10.26434/chemrxiv-2022-xwz3x

Physical Chemistry

Working Paper

Quantitative detection of corrosion minerals in carbon steel using shortwave infrared hyperspectral imaging.

Thomas De Kerf, Arthur Gestels, Koen Janssens, Gunther Steenackers, Paul Scheunders, Steve Vanlanduit

Version undefined posted 20 October 2022

Posted

Oct 20, 2022

10.26434/chemrxiv-2022-ndqjs

Catalysis

Working Paper

Floating Carbon Nitride Composites for Practical Solar Reforming of Pre-treated Wastes to Hydrogen Gas

Stuart Linley, Erwin Reisner

Version undefined posted 20 October 2022

Posted

Oct 20, 2022

10.26434/chemrxiv-2022-t0jzc

Theoretical and Computational Chemistry

Working Paper

Explicit learning of derivatives with the KREG and pKREG models on the example of accurate representation of molecular potential energy surfaces

Yi-Fan Hou, Fuchun Ge, Pavlo O. Dral

Version undefined posted 20 October 2022

Posted

Oct 20, 2022

10.26434/chemrxiv-2022-b5bnt

Analytical Chemistry

Review

Fluorescent Dissolved Organic Matter Constituents as Surrogates for Disinfection Byproduct Formation in Drinking Water Treatment: A Critical Review

Elena Fernandez-Pascual, Boris Droz, Jean O'Dwyer, Connie O'Driscoll, Emma Goslan, Simon Harrison, John Weatherill

Version undefined posted 20 October 2022

Posted

Oct 20, 2022

10.26434/chemrxiv-2022-d9qxx

Materials Chemistry

Working Paper

Multifunctional Helicene-Based Ytterbium(III) Coordination Polymer Displaying Circularly Polarized Luminescence, Slow Magnetic Relaxation and Room Temperature Magneto-Chiral Dichroism

Kais Dhbaibi, Maxime Grasser, Haiet Douib, Vincent Dorcet, Olivier Cador, Nicolas Vanthuyne, françois Riobé, Olivier Maury, Stéphan Guy, Amina Bensalah-Ledoux, Bruno Baguenard, Geert Rikken, Cyrille Train, Boris Le Guennic, Matteo Atzori, Fabrice Pointillart, Jeanne Crassous

Version undefined posted 20 October 2022

Posted

Oct 20, 2022

10.26434/chemrxiv-2022-7k032

Materials Chemistry

Working Paper

Piezoelectric Response of Plastic Ionic Molecular Crystals: Role of Molecular Rotation

Elin Dypvik Sødahl, Julian Walker, Kristian Berland

Version undefined posted 20 October 2022

Posted

Oct 20, 2022

10.26434/chemrxiv-2022-fqhtl

Biological and Medicinal Chemistry

Working Paper

ZINC-22 - A Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery

Benjamin Tingle, Khanh Tang, Jose Castanon, John Gutierrez, Munkhzul Khurelbaatar, Chinzorig Dandarchuluun, Yurii Moroz, John Irwin

Version undefined posted 20 October 2022

Posted

Oct 20, 2022

10.26434/chemrxiv-2022-82czl

Organometallic Chemistry

Working Paper

A Decacationic Ferrocene-Based Metallostar

Susanne Margot Rupf, Amina Leoni Moshtaha, Moritz Malischewski

Version undefined posted 20 October 2022

Posted

Oct 20, 2022

10.26434/chemrxiv-2022-5rxlm

Organic Chemistry

Working Paper

Simplified Synthesis of Air-stable Copper-complexed Josiphos Ligand via Ugi’s Amine: Complete Preparation and Analysis from Ferrocene

Jeffrey Johnson, Emma Murphy

Version undefined posted 20 October 2022

Posted

Oct 20, 2022

10.26434/chemrxiv-2022-f3p0d

Physical Chemistry

Working Paper

Accurate and Efficient Polymorph Energy Ranking with XDM-corrected hybrid DFT

Alastair Price, R. Alex Mayo, Alberto Otero de la Roza, Erin Johnson

Version undefined posted 20 October 2022

Posted

Oct 20, 2022

10.26434/chemrxiv-2022-n118r

Materials Chemistry

Working Paper

Room-temperature photodeposited amorphous VOx hole-transport layers for organic devices

Renaud Miclette Lamarche, Akpeko Gasonoo, Anderson Hoff, Gregory Welch, Roman Chernikov, Simon Trudel

Version undefined posted 20 October 2022

Posted

Oct 20, 2022

10.26434/chemrxiv-2022-3tvnb

Materials Science

Review

Architected Hydrogels for Functional Tissue Engineering Applications

Doris Zauchner, Monica Zippora Müller, Sophie Zengerle, Adam Aleksander Korczak, Muriel Alexandra Holzreuter, Xiao-Hua Qin

Version undefined posted 20 October 2022

Posted

Oct 20, 2022

10.26434/chemrxiv-2022-jhfgl

Catalysis

Working Paper

Mechanistic Investigations into the Selective Reduction of Oxygen by a MCO T3 site-inspired Copper Complex

Phebe H. Langevelde, Errikos Kounalis, Lars Killian, Emily Monkcom, Daniel L. J. Broere, Dennis G. H. Hetterscheid

Version undefined posted 20 October 2022

Posted

Oct 20, 2022

10.26434/chemrxiv-2022-b916c

Biological and Medicinal Chemistry

Working Paper

A Unified System for Molecular Property Predictions: Oloren ChemEngine and its Applications

David Huang, Sauhaarda (Raunak) Chowdhuri, Andrew Li, Alex Li, Ayush Agrawal, Kameron Gano, Andy Zhu

Version undefined posted 20 October 2022

Posted

Oct 20, 2022

10.26434/chemrxiv-2022-zz776

Physical Chemistry

Working Paper

O2 Oxidation and Sublimation Kinetics of Single Silicon Nanoparticles at 1200 to 2050 K: Variation of Reaction Rates, Evolution of Structural and Optical Properties, and the Active-to-Passive Transition

Daniel Rodriguez, Chris Lau, Abigail Friese, Bryan Long, Scott Anderson

Version undefined posted 20 October 2022

Posted

Oct 20, 2022

10.26434/chemrxiv-2022-2ll5c

Materials Chemistry

Working Paper

Photoredox-Active Colloids and Polymer Membranes of Titanium-Based MOF Nanoparticles

Kevin Fabrizio, Carl Brozek

Version undefined posted 20 October 2022

Posted

Oct 20, 2022

10.26434/chemrxiv-2022-knxwb

Analytical Chemistry

Working Paper

Variety of steady and excited state interactions in BODIPY aggregates: photophysics in antisolvent systems and floating layers

Sergey Usoltsev, Oleg Raitman, Alexander Shokurov, Yuriy Marfin

Version undefined posted 20 October 2022

Posted

Oct 20, 2022

10.26434/chemrxiv-2022-dlndt

Nanoscience

Working Paper

Self-Driving Laboratories: A Paradigm Shift in Nanomedicine Development

Riley Hickman, Pauric Bannigan, Zeqing Bao, Alán Aspuru-Guzik, Christine Allen

Version undefined posted 20 October 2022

Posted

Oct 20, 2022

10.26434/chemrxiv-2022-w6s0g

Catalysis

Working Paper

Dual NHC/Photoredox Catalytic Synthesis of 1,4-Diketones Using an MR-TADF Photocatalyst (DiKTa)

Callum Prentice, James Morrison, Eli Zysman-Colman, Andrew Smith

Version undefined posted 20 October 2022

Posted

Oct 20, 2022

10.26434/chemrxiv-2022-20dvn

Biological and Medicinal Chemistry

Working Paper

Vina-GPU 2.0：further accelerating AutoDock Vina and its derivatives with GPUs

Ji Ding, Shidi Tang, Lingyue Wang, Qinqin Huang, Haifeng Hu, Ming Ling, Jiansheng Wu

Version undefined posted 21 October 2022

Posted

Oct 21, 2022

10.26434/chemrxiv-2022-hcv9x

Polymer Science

Working Paper

Exploiting retro oxa-Michael chemistry in polymers

Karin Ratzenboeck, Johanna Uher, Ema Zagar, David Pahovnik, Christian Slugovc

Version undefined posted 21 October 2022

Posted

Oct 21, 2022

10.26434/chemrxiv-2022-kxsm6-v2

Materials Chemistry

Working Paper

Highly non-stoichiometric YAG ceramics with modified luminescence properties

Weiwei Cao, Ana Isabel Becerro, Victor Castaing, Xue Fang, Pierre Florian, Franck Fayon, Didier Zanghi, Emmanuel Veron, Alessio Zandonà, Cécile Genevois, Michael Pitcher, Mathieu Allix

Version undefined posted 21 October 2022

Posted

Oct 21, 2022

10.26434/chemrxiv-2022-0g95w-v2

Catalysis

Working Paper

Aerosol-assisted sol-gel synthesis of mesoporous Ag-Ta-SiO2 catalysts for the direct upgrading of ethanol to butadiene

Denis Dochain, Antoine Van Den Daelen, Ales Styskalik, Vit Vykoukal, Damien Debecker

Version undefined posted 21 October 2022

Posted

Oct 21, 2022

10.26434/chemrxiv-2022-96hx8

Theoretical and Computational Chemistry

Working Paper

United atom and coarse grained models for crosslinked polydimethylsiloxane with applications to the rheology of silicone fluids

Aditi Khot, Rebecca Lindsey, James Lewicki, Amitesh Maiti, Nir Goldman, Matthew Kroonblawd

Version undefined posted 21 October 2022

Posted

Oct 21, 2022

10.26434/chemrxiv-2022-6kjvc

Physical Chemistry

Working Paper

Efficient high-field MAS-DNP NMR reveals hidden side chains in amyloid fibrils

Alons Lends, Nicolas Birlirakis, Xinyi Cai, Asen Daskalov, Jayakrishna Shenoy, Muhammed Bilal Abdul-Shukkoor, Mélanie Berbon, Fabien Ferrage, Yangping Liu, Antoine Loquet, Kong Ooi Tan

Version undefined posted 21 October 2022

Posted

Oct 21, 2022

10.26434/chemrxiv-2022-0lssv

Materials Chemistry

Working Paper

Size-dependent Thermal Shifts to MOF Nanocrystal Optical Gaps Induced by Dynamic Bonding

Kevin Fabrizio, Carl Brozek

Version undefined posted 21 October 2022

Posted

Oct 21, 2022

10.26434/chemrxiv-2022-lf9dc

Catalysis

Working Paper

Highly stable amorphous silica-alumina catalysts for continuous bio-derived mesitylene production under solvent-free conditions

Phillip Reif, Navneet Kumar Gupta, Marcus Rose

Version undefined posted 21 October 2022

Posted

Oct 21, 2022

10.26434/chemrxiv-2022-ht25q

Energy

Working Paper

Predicting Propellant Properties of Boron-Based Hypergolic Ionic Liquids via Machine Learning

Yang Xiao, Hang-Cheng Dong, Tieyong Zeng, Tinghao Ma, Feng-Lei Fan, Deng-Tao Yang

Version undefined posted 21 October 2022

Posted

Oct 21, 2022

10.26434/chemrxiv-2022-03m5q

Analytical Chemistry

Working Paper

Evaluation of the vacuum effect on headspace solid-phase microextraction of volatile organic compounds from aqueous samples using finite element analysis modeling

Bulat Kenessov, Aset Muratuly

Version undefined posted 21 October 2022

Posted

Oct 21, 2022

10.26434/chemrxiv-2022-v073h

Physical Chemistry

Working Paper

Solar E→Z photoisomerization of azo switches

Zhao-Yang Zhang, Dongfang Dong, Tongtong Dang, Tao Li

Version undefined posted 21 October 2022

Posted

Oct 21, 2022

10.26434/chemrxiv-2022-vtj1s

Catalysis

Working Paper

Crystal plane dependent dispersion of cobalt metal on metastable aluminas

Ilya V. Yakovlev, Vladimir I. Zaikovskii, Mariya A. Kazakova, Evgeniy S. Papulovskiy, Olga B. Lapina, Jean-Baptiste d'Espinose de Lacaillerie

Version undefined posted 21 October 2022

Posted

Oct 21, 2022

10.26434/chemrxiv-2022-xfrt5

Biological and Medicinal Chemistry

Review

Heteroatom Substitution for the Development of Near-Infrared Lumiphores

Remi Dado, Lauren McNamara, Mya Powers-Nash, John Anderson

Version undefined posted 21 October 2022

Posted

Oct 21, 2022

10.26434/chemrxiv-2022-glsrf

Physical Chemistry

Working Paper

PyrroTriPol: a Semi-rigid Trityl-Nitroxide for High Field Dynamic Nuclear Polarization

Thomas Halbritter, Rania Harrabi, Subhradip Paul, Johan van Tol, Daniel Lee, Sabine Hediger, Snorri Th. Sigurdsson, Frederic Mentink-Vigier, Gaël De Paëpe

Version undefined posted 24 October 2022

Posted

Oct 24, 2022

10.26434/chemrxiv-2022-b7s7m

Inorganic Chemistry

Working Paper

Trithiolato-Bridged Dinuclear Arene Ruthenium(ll)- Glycoconjugates: Synthesis and Antiparasitic Activity

Isabelle Holzer, Oksana Desiatkina, Nicoleta Anghel, Serena K. Johns, Ghalia Boubaker, Andrew Hemphill, julien Furrer, Emilia Paunescu

Version undefined posted 25 October 2022

Posted

Oct 25, 2022

10.26434/chemrxiv-2022-kkcth

Analytical Chemistry

Working Paper

Targeted small molecule identification using heartcutting liquid chromatography–infrared ion spectroscopy

Rianne E. van Outersterp, Jitse Oosterhout, Christoph R. Gebhardt, Giel Berden, Udo F.H. Engelke, Ron A. Wevers, Filip Cuyckens, Jos Oomens, Jonathan Martens

Version undefined posted 25 October 2022

Posted

Oct 25, 2022

10.26434/chemrxiv-2022-h0t51

Catalysis

Working Paper

Protein Encapsulated Covellite CuS Nanospheres for the Efficient Oxidative Degradation of Organic Dyes in Wastewater

Shamili Bandaru, Anik Sen, Goutam Pramanik, Goutam Kumar Dalapati, Sajal Biring, Sabyasachi Chakrabortty

Version undefined posted 25 October 2022

Posted

Oct 25, 2022

10.26434/chemrxiv-2022-m399q

Theoretical and Computational Chemistry

Working Paper

Assessing Catalytic Rates of Bimetallic Nanoparticles with Active Site Specificity - A Case Study using NO Decomposition

Joakim Halldin Stenlid, Verena Streibel, Tej S. Choksi, Frank Abild-Pedersen

Version undefined posted 25 October 2022

Posted

Oct 25, 2022

10.26434/chemrxiv-2021-lmlmg-v2

Catalysis

Working Paper

Bond Bundle Analysis of Ketosteroid Isomerase

Timothy Wilson, Amanda Morgenstern, Anastassia Alexandrova, Mark Eberhart

Version undefined posted 25 October 2022

Posted

Oct 25, 2022

10.26434/chemrxiv-2022-k7k0h-v6

Analytical Chemistry

Working Paper

SERS based detection of herbicide MCPA using electrochemically synthesized 2D-silver nanodendrites functionalized with cyclodextrin

Robert Daly, Tarun Narayan, Fernando Diaz, Julio Gutierrez Moreno, Michael Nolan, Alan O'Riordan, Pierre lovera

Version undefined posted 25 October 2022

Posted

Oct 25, 2022

10.26434/chemrxiv-2022-48ffg

Catalysis

Working Paper

Pulsed Photothermal Heterogeneous Catalysis

Andrea Baldi, Sven Askes

Version undefined posted 25 October 2022

Posted

Oct 25, 2022

10.26434/chemrxiv-2022-c6jll

Theoretical and Computational Chemistry

Working Paper

Accurate Spin-Orbit Coupling and Intersystem Crossing by Relativistic Mixed-Reference Spin-Flip (MRSF)-TDDFT

Konstantin Komarov, Woojin Park, Seunghoon Lee, Tao Zeng, Cheol-Ho Choi

Version undefined posted 25 October 2022

Posted

Oct 25, 2022

10.26434/chemrxiv-2022-z1trp

Organic Chemistry

Working Paper

Synthesis of Uronic Acid 1-Azasugars as Putative Inhibitors of a-Iduronidase, b-Glucuronidase and Heparanase

Gareth Doherty, Geraldine Ler, Norbert Wimmer, Paul Bernhardt, Roger Ashmus, David Vocadlo, Zach Armstrong, Gideon Davies, Marco Maccarana, Jin-ping Li, Yasmin Kayal, Vito Ferro

Version undefined posted 25 October 2022

Posted

Oct 25, 2022

10.26434/chemrxiv-2022-dhq8q

Organic Chemistry

Working Paper

Evidence for Oxonium Ions in Ethereal "Hydrogen Chloride"

Corin Wagen, Eric Jacobsen

Version undefined posted 25 October 2022

Posted

Oct 25, 2022

10.26434/chemrxiv-2022-9fjb7

Organic Chemistry

Working Paper

Transition Metal-Free Difunctionalization of Sulfur Nucleophiles

Shobhan Mondal, Ester Maria Di Tommaso, Berit Olofsson

Version undefined posted 25 October 2022

Posted

Oct 25, 2022

10.26434/chemrxiv-2022-c1bt4

Theoretical and Computational Chemistry

Working Paper

AQME: Automated Quantum Mechanical Environments for Researchers and Educators

Juan V. Alegre-Requena, Shree Sowndarya, Turki Alturaifi, Raúl Pérez-Soto, Robert Paton

Version undefined posted 25 October 2022

Posted

Oct 25, 2022

10.26434/chemrxiv-2022-dnc48

Nanoscience

Working Paper

Orientation-dependent real-time single-molecule photobleaching inside uniform electrodynamic interfaces of nanofluidic confinement

Chinmaya KV, Moumita Ghosh, Siddharth Ghosh

Version undefined posted 25 October 2022

Posted

Oct 25, 2022

10.26434/chemrxiv-2022-hp2f0

Organic Chemistry

Working Paper

NHPyOx as a Chem-Bio Model for the Synergistic Discovery of Novel Ligands Facilitating Pharmaceutical Science

Juan Yang, Jixing Lai, Shengxin Sun, Weixing Li, Shengkun Li

Version undefined posted 25 October 2022

Posted

Oct 25, 2022

10.26434/chemrxiv-2022-lw3s9

Polymer Science

Working Paper

Mechanically Gated Formation of Donor–Acceptor Stenhouse Adducts Enabling Mechanochemical Multicolor Soft Lithography

Anna C. Overholts, Wendy Granados Razo, Maxwell J. Robb

Version undefined posted 25 October 2022

Posted

Oct 25, 2022

10.26434/chemrxiv-2022-f09r0-v2

Physical Chemistry

Working Paper

The Relation Between the Bond Angle and Carbon-Oxygen Stretching Frequencies of Carboxylato Complexes

Madison M. Foreman, John F Stanton, J. Mathias WEBER

Version undefined posted 25 October 2022

Posted

Oct 25, 2022

10.26434/chemrxiv-2022-39dc0

Catalysis

Working Paper

Direct Catalytic Enantioselective Hydrophosphonylation of N-Unsubstituted Ketimines

Koki Yamada, Yuta Kondo, Akihiko Kitamura, Tetsuya Kadota, Hiroyuki Morimoto, Takashi Ohshima

Version undefined posted 25 October 2022

Posted

Oct 25, 2022

10.26434/chemrxiv-2022-0hd6r

Catalysis

Working Paper

Ni/Co@NDC Modulates the Highly Selective Conversion of Vanillin in Flow Reactor under Mild Conditions

Jianguo liu, Shanshan Lin, Lungang Chen, Xinghua Zhang, Qi Zhang, Longlong Ma

Version undefined posted 25 October 2022

Posted

Oct 25, 2022

10.26434/chemrxiv-2022-b4t49

Catalysis

Working Paper

Transport-Mediated Photocatalysts for Selective Conversion of Methane to Methanol and Other Oxygenates

Chenlu Xie, Eddie Sun, Gang Wan, Jian Zheng, Raghubir Gupta, Arun Majumdar

Version undefined posted 25 October 2022

Posted

Oct 25, 2022

10.26434/chemrxiv-2022-5dbbd

Materials Science

Working Paper

Free-standing film based on dissolution and homogeneous compounding of carbon nitride for photocatalytic sterilization

Xiaoxiao Peng, Jin Ma, Hong Yang, Kaiqing Wu, Zhixin Zhou, Qing Hong, Sicheng Liang, Songqin Liu, Yanfei Shen, Yuanjian Zhang

Version undefined posted 25 October 2022

Posted

Oct 25, 2022

10.26434/chemrxiv-2022-s03pt

Energy

Working Paper

Elucidating Li5NCl2: A fully-reduced, highly-disordered nitride- halide electrolyte for solid state batteries with lithium metal anodes

Victor Landgraf, Theodosios Famprikis, Swapna Ganapathy, Lars Bannenberg, Joris de Leeuw, Marnix Wagemaker

Version undefined posted 25 October 2022

Posted

Oct 25, 2022

10.26434/chemrxiv-2022-szgx0-v2

Materials Science

Working Paper

Graph neural networks predict energetic and mechanical properties for models of solid solution metal alloy phases

Massimiliano Lupo Pasini, GS Jung, Stephan Irle

Version undefined posted 25 October 2022

Posted

Oct 25, 2022

10.26434/chemrxiv-2022-mmx62-v2

Organic Chemistry

Working Paper

Redox Inversion: A Radical Analog of Umpolung Reactivity for Base and Metal-Free Catalytic C(sp3)–C(sp3) Coupling

Chris Seong, Annabel Ansel, Courtney Roberts

Version undefined posted 25 October 2022

Posted

Oct 25, 2022

10.26434/chemrxiv-2022-qm9wx-v2

Catalysis

Working Paper

1H NMR Elucidation of Observed Stable Sugar-NaCl-water Complexes in Aqueous Solution

Gan Zhu, Hui Li, Yiqun Li, Liuqun Gu

Version undefined posted 25 October 2022

Posted

Oct 25, 2022

10.26434/chemrxiv-2021-t8k0j-v5

Theoretical and Computational Chemistry

Working Paper

MemCross: Accelerated Weight Histogram method to assess membrane permeability

Mehdi Benmameri, Benjamin Chantemargue, Antoine Humeau, Patrick Trouillas, Gabin Fabre

Version undefined posted 25 October 2022

Posted

Oct 25, 2022

10.26434/chemrxiv-2022-rk82h-v2

Materials Chemistry

Working Paper

Heterogeneity in Cation Exchange Ag+ Doping of CdSe Nanocrystals

Abigail R Freyer, Trevor Tumiel, Michelle Smeaton, Benjamin H Savitzky, Lena F Kourkoutis, Todd D Krauss

Version undefined posted 25 October 2022

Posted

Oct 25, 2022

10.26434/chemrxiv-2022-l7rmf

Organic Chemistry

Working Paper

Thermal and (thermo-reversible) photochemical cycloisomerization of 1H-2-benzo[c]oxocins; From synthetic applications to the development of a new molecular photothermal switch

Minghui Zhou, Simon Mathew, Bas de Bruin

Version undefined posted 25 October 2022

Posted

Oct 25, 2022

10.26434/chemrxiv-2022-nqjmj

Catalysis

Working Paper

Sulfonamide as Photoinduced Hydrogen Atom Transfer Catalyst for Organophotoredox Hydrosilylation and Hydrogermylation of Activated Alkenes

Kalu Ram Bajya, Manjeet Kumar, Azaj Ansari, Sermadurai Selvakumar*

Version undefined posted 25 October 2022

Posted

Oct 25, 2022

10.26434/chemrxiv-2022-6tzsb

Inorganic Chemistry

Working Paper

New Nucleic Base-tethered Trithiolato-bridged Dinuclear Ruthenium(II)-Arene Compounds: Synthesis and Antiparasitic Activity

Oksana Desiatkina, Martin Mösching, Nicoleta Anghel, Ghalia Boubaker, julien Furrer, Yosra Amdouni, Andrew Hemphill, Emila Păunescu

Version undefined posted 25 October 2022

Posted

Oct 25, 2022

10.26434/chemrxiv-2022-5qf36

Agriculture and Food Chemistry

Working Paper

Green recovery of polyphenolic compounds from food industry apple waste using subcritical water

Parinaz Hobbi, Oseweuba Okoro, Paul Musonge, Lei Nie, Amin Shavandi

Version undefined posted 25 October 2022

Posted

Oct 25, 2022

10.26434/chemrxiv-2022-0drh9

Analytical Chemistry

Review

Electrochemical nucleic acid-based sensors for detection of E. coli and Shiga toxin-producing E. coli (STEC) – Review of the recent developments

Luiza Wasiewska, Ian Seymour, Vuslat Juska, Kaye Burgess, Geraldine Duffy, Alan O'Riordan

Version undefined posted 26 October 2022

Posted

Oct 26, 2022

10.26434/chemrxiv-2022-3xsrn

Physical Chemistry

Working Paper

Dissociation slowdown by collective optical response under strong coupling conditions

Maxim Sukharev, Joseph Subotnik, Abraham Nitzan

Version undefined posted 26 October 2022

Posted

Oct 26, 2022

10.26434/chemrxiv-2022-g3472

Biological and Medicinal Chemistry

Working Paper

Forced amyloidogenic cooperativity of structurally incompatible peptide segments: Fibrillization behavior of highly aggregation-prone A-chain fragment of insulin coupled to all-L, and alternating L/D octaglutamates

Robert Dec, Róża Okoń, Wojciech Puławski, Matylda Wacławska, Wojciech Dzwolak

Version undefined posted 26 October 2022

Posted

Oct 26, 2022

10.26434/chemrxiv-2022-3j0fg

Theoretical and Computational Chemistry

Working Paper

Erratum to “Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems”

Tian Lu, Qinxue Chen

Version undefined posted 26 October 2022

Posted

Oct 26, 2022

10.26434/chemrxiv-2022-g1m34

Catalysis

Working Paper

Aldehydes as O-Nucleophiles in Cobalt Hydride Catalysis: Overriding the Innate Somophilicity

Yi-Chen Nie, Fan Yang, Yu-Hao Li, Rong Zhu

Version undefined posted 26 October 2022

Posted

Oct 26, 2022

10.26434/chemrxiv-2022-l7xbh

Catalysis

Working Paper

Understanding Reactivity of Self-Assembled Monolayer-Coated Electrodes: SAM-Induced Surface Reconstruction

Francisco W. S. Lucas, Daniel K. Schwartz, J. Will Medlin, Adam Holewinski

Version undefined posted 26 October 2022

Posted

Oct 26, 2022

10.26434/chemrxiv-2022-7jcvl

Organic Chemistry

Working Paper

Synthesis of 3-alkyl oxazolidines, derived from 2-hydroxymethyl piperidine, as analytical standards for the analysis of volatile aldehydes in the workplace

Amadou R. Yaya, Martin Girard, Karima Belkhadem, Rémi Piard, Andreas Decken, Catherine Choinière, Pierre-Luc Cloutier, Jacques Lesage, Livain Breau

Version undefined posted 26 October 2022

Posted

Oct 26, 2022

10.26434/chemrxiv-2022-scww8

Organic Chemistry

Working Paper

Enantioselective Access to C-N Axially Chiral Isoquinolones via Dynamic Kinetic Transformation of Carbene Reagents: Unique Chiral Induction Enabled by Dual Role of the Catalyst

Peiyuan Wang, Hongli Wu, Xue-Peng Zhang, Genping Huang, Xingwei Li

Version undefined posted 26 October 2022

Posted

Oct 26, 2022

10.26434/chemrxiv-2022-81fvj

Biological and Medicinal Chemistry

Review

Protein Cargo Encapsulation by Virus-Like Particles: Strategies and Applications

Donna McNeale, Noor Dashti, Li Chen Cheah, Frank Sainsbury

Version undefined posted 26 October 2022

Posted

Oct 26, 2022

10.26434/chemrxiv-2022-vtnkq-v2

Energy

Working Paper

A scalable microstructure photonic coating fabricated by roll-to-roll “defects” for daytime sub-ambient passive radiation cooling

Sipan Liu, Chenxi Sui, Myers Harbinson, Michael Pudlo, Himendra Perera, Zhenzhen Zhang, Ruguan Liu, Zahyun Ku, Md Didarul Islam, Yuxuan Liu, Yong Zhu, Jan Genzer, Saad Khan, Po-Chun Hsu, Jong Eun Ryu

Version undefined posted 26 October 2022

Posted

Oct 26, 2022

10.26434/chemrxiv-2022-b1tm1

Organic Chemistry

Working Paper

Conformational tuning improves the stability of spirocyclic nitroxides with long paramagnetic relaxation times

Mateusz Piotr Sowiński, Sahil Gahlawat, Anna-Luisa Warnke, Bjarte Aarmo Lund, Kathrin Helen Hopmann, Janet Eleanor Lovett, Marius Myreng Haugland

Version undefined posted 26 October 2022

Posted

Oct 26, 2022

10.26434/chemrxiv-2022-25r6x

Theoretical and Computational Chemistry

Working Paper

Challenges in Molecular Dynamics of Amorphous ZIFs using Reactive Force Fields

Nicolas Castel, François-Xavier Coudert

Version undefined posted 26 October 2022

Posted

Oct 26, 2022

10.26434/chemrxiv-2022-lw5n8-v2

Theoretical and Computational Chemistry

Working Paper

Radical-like reactivity for dihydrogen activation by coinage metal-aluminyl complexes: computational evidence inspired by experimental main group chemistry

Diego Sorbelli, Leonardo Belpassi, Paola Belanzoni

Version undefined posted 26 October 2022

Posted

Oct 26, 2022

10.26434/chemrxiv-2022-crzh7

Analytical Chemistry

Working Paper

Identification of drug metabolites with infrared ion spectroscopy – application to midazolam in vitro metabolism

Rianne van Outersterp, Jonathan Martens, Giel berden, Arnaud Lubin, Filip Cuyckens, Jos Oomens

Version undefined posted 26 October 2022

Posted

Oct 26, 2022

10.26434/chemrxiv-2022-z3419

Polymer Science

Working Paper

One-pot approach for multi-step, iterative synthesis of sequence-defined oligocarbamates

Pawel Cwynar, Pawel Pasikowski, Roza Szweda

Version undefined posted 26 October 2022

Posted

Oct 26, 2022

10.26434/chemrxiv-2022-4pg74-v2

Organometallic Chemistry

Working Paper

Catalytic Borylation of Dinitrogen into Borylamines and Borylhydrazines Using Rhenium Complexes under Ambient Reaction Conditions

Fanqiang Meng, Shogo Kuriyama, Akihito Egi, Hiromasa Tanaka, Kazunari Yoshizawa, Yoshiaki Nishibayashi

Version undefined posted 26 October 2022

Posted

Oct 26, 2022

10.26434/chemrxiv-2022-thz3c

Organic Chemistry

Working Paper

Metal-free construction of aminated isoquinoline frameworks from 2-(2-oxo-2-arylethyl) benzonitrile in an aqueous medium

Himanshi Sharma, Manoj Kumar, Aaftaab Sethi, Brijesh Rathi

Version undefined posted 26 October 2022

Posted

Oct 26, 2022

10.26434/chemrxiv-2022-9t28v

Biological and Medicinal Chemistry

Working Paper

Engineering Small Molecule Switches of Protein Function in Zebrafish Embryos

Wes Brown, Joshua Wesalo, Michael Tsang, Alexander Deiters

Version undefined posted 26 October 2022

Posted

Oct 26, 2022

10.26434/chemrxiv-2022-f6wp5

Catalysis

Working Paper

Pt:Ge ratio as a lever of activity and selectivity control of supported PtGe clusters in thermal dehydrogenation

Patricia Poths, Borna Zandkarimi, Anastassia N. Alexandrova, Elisa Jimenez-Izal

Version undefined posted 26 October 2022

Posted

Oct 26, 2022

10.26434/chemrxiv-2022-9kggn

Analytical Chemistry

Working Paper

AN IMPROVED NON-TARGET ANALYSIS AND SUSPECT SCREENING WORKFLOW FOR ORGANIC ACID CONTAMINANTS IN DRINKING WATER

Davide Ciccarelli, Tim Marczylo, Paolo Vineis, Leon Barron

Version undefined posted 26 October 2022

Posted

Oct 26, 2022

10.26434/chemrxiv-2022-df8gb-v3

Biological and Medicinal Chemistry

Working Paper

Scaffold Generator - A Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK)

Jonas Schaub, Julian Zander, Achim Zielesny, Christoph Steinbeck

Version undefined posted 26 October 2022

Posted

Oct 26, 2022

10.26434/chemrxiv-2022-7tf0h-v2

Materials Science

Working Paper

Machine learning full NMR chemical shift tensors of silicon oxides with equivariant graph neural networks

Maxwell Venetos, Mingjian Wen, Kristin Persson

Version undefined posted 26 October 2022

Posted

Oct 26, 2022

10.26434/chemrxiv-2022-qbfnb

Theoretical and Computational Chemistry

Working Paper

Exploring 129Xe NMR parameters for structural investigation of biomolecules: relativistic, solvent, and thermal Effects

Mateus A. Gonçalves, Gustavo A. Andolpho, Elaine F. F. da Cunha, Teodorico C. Ramalho

Version undefined posted 27 October 2022

Posted

Oct 27, 2022

10.26434/chemrxiv-2022-kmbsn

Organic Chemistry

Working Paper

Matcher: An Open-Source Application for Translating Large Structure/Property Datasets into Insights for Drug Design

Andrew Hoover, Martin Spale, Brian Lahue, Danny Bitton

Version undefined posted 27 October 2022

Posted

Oct 27, 2022

10.26434/chemrxiv-2022-g2fxg

Biological and Medicinal Chemistry

Working Paper

Synthesis and Biological Evaluation of tert-Butyl Ester and Ethyl Ester Prodrugs of L-γ-Methyleneglutamic Acid Amides for Cancer

Md Imdadul Khan, Fakhri Mahdi, Patrice Penfornis, Nicholas Akins, Md Imran Hossain, Seong Jong Kim, Suresh Sulochana, Amna Adam, Tristan Tran, Chalet Tan, Pier Paolo Claudio, Jason Paris, Hoang Le

Version undefined posted 27 October 2022

Posted

Oct 27, 2022

10.26434/chemrxiv-2022-rhjcx-v2

Chemical Engineering and Industrial Chemistry

Working Paper

Global Reactivity Models are Impactful in Industrial Synthesis Applications

Paulo Neves, Kelly McClure, Jonas Verhoeven, Natalia Dyubankova, Ramil Nugmanov, Andrey Gedich, Sairam Menon, zhicai Shi, Jörg Wegner

Version undefined posted 27 October 2022

Posted

Oct 27, 2022

10.26434/chemrxiv-2022-5775s-v2

Theoretical and Computational Chemistry

Working Paper

Algorithmic graph theory for post-processing molecular dynamics trajectories

Sana Bougueroua, Ylene Aboulfath, Dominique Barth, Marie-Pierre Gaigeot

Version undefined posted 27 October 2022

Posted

Oct 27, 2022

10.26434/chemrxiv-2022-vjmdx

Physical Chemistry

Working Paper

GaTewAY : Graph theory-based software for automatic analysis of molecular conformers generated over time

Sana Bougueroua, Franck Quessette, Dominique Barth, Marie-Pierre Gaigeot

Version undefined posted 27 October 2022

Posted

Oct 27, 2022

10.26434/chemrxiv-2022-1d5x8-v2

Catalysis

Working Paper

Merging Electrocatalytic Alcohol Oxidation with C-N Bond Formation by Electrifying Metal-Ligand Cooperative Catalysts

Sitthichok Kasemthaveechok, Niklas von Wolff

Version undefined posted 27 October 2022

Posted

Oct 27, 2022

10.26434/chemrxiv-2022-n306b-v2

Organic Chemistry

Working Paper

Resonant Acoustic Mixing (RAM) for Efficient Mechanoredox Catalysis without Grinding or Impact Media

Farshid Effaty, Lori Gonnet, Stefan Koenig, Karthik Nagapudi, Xavier Ottenwaelder, Tomislav Friscic

Version undefined posted 27 October 2022

Posted

Oct 27, 2022

10.26434/chemrxiv-2022-6z2xs

Biological and Medicinal Chemistry

Working Paper

Monkeypox Virus Aggressively Invades via GP120 Domains and PI3K/GTPase-like System of F13 Protein

wenzhong liu, hualan li

Version undefined posted 27 October 2022

Posted

Oct 27, 2022

10.26434/chemrxiv-2022-3smb7-v2

Agriculture and Food Chemistry

Working Paper

Chitin-binding function and glycosyl hydrolysis/motor-like system facilitate the spread of the wheat mosaic virus

wenzhong liu, hualan li

Version undefined posted 27 October 2022

Posted

Oct 27, 2022

10.26434/chemrxiv-2022-zs4wh

Catalysis

Working Paper

Photocatalytic treatment of organoselenium in synthetic mine-impacted effluents

Jeffrey Martin, Tia Chai, Timothy Leshuk, Zachary Young, Frank Gu

Version undefined posted 27 October 2022

Posted

Oct 27, 2022

10.26434/chemrxiv-2022-sgb2d

Inorganic Chemistry

Working Paper

Disproportionation and ligand lability in low oxidation state boryl-tin chemistry

Xiongfei Zheng, Agamemnon Crumpton, Andrey Protchenko, Andreas Heilmann, Mathias Ellwanger, Simon Aldridge

Version undefined posted 27 October 2022

Posted

Oct 27, 2022

10.26434/chemrxiv-2022-zk61r

Theoretical and Computational Chemistry

Working Paper

Novel Detection Methodology of Milk-Oligopeptides fingerprints using Ion-Sensitive BioFET

Naveen Kumar, Rakshita Pritam Singh Dhar, César Pascual García, Vihar Georgiev

Version undefined posted 27 October 2022

Posted

Oct 27, 2022

10.26434/chemrxiv-2022-vxtgl

Analytical Chemistry

Working Paper

X- and Q-band EPR with cryogenic amplifiers independent of sample temperature

Vidmantas Kalendra, Justinas Turcak, Juras Banys, John J.L. Morton, Mantas Simenas

Version undefined posted 27 October 2022

Posted

Oct 27, 2022

10.26434/chemrxiv-2022-qmvcg

Theoretical and Computational Chemistry

Working Paper

Quantum versus Classical Unimolecular Fragmentation Rate Constants and Activation Energies at Finite Temperature from Direct Dynamics Simulations

Federica Angiolari, Simon Huppert, Riccardo Spezia

Version undefined posted 27 October 2022

Posted

Oct 27, 2022

10.26434/chemrxiv-2022-2t32g-v2

Theoretical and Computational Chemistry

Working Paper

Performance of Density Functionals and Semiempirical 3c Methods for Small Gold-Thiolate Clusters

Maya Khatun, Sayan Paul, Saikat Roy, Subhasis Dey, Anakuthil Anoop

Version undefined posted 27 October 2022

Posted

Oct 27, 2022

10.26434/chemrxiv-2022-35wtw-v3

Organic Chemistry

Working Paper

Modular synthesis of nimbolide and its analogues as PARP1 trapping inducers

Tian Qin, Heping Deng, Hejun Deng, Chiho Kim, Peng Li, Xudong Wang, Yonghao Yu

Version undefined posted 27 October 2022

Posted

Oct 27, 2022

10.26434/chemrxiv-2022-7r1k8

Theoretical and Computational Chemistry

Working Paper

Assessments of Variational Autoencoder in Protein Conformation Exploration

Sian Xiao, Zilin Song, Hao Tian, Peng Tao

Version undefined posted 27 October 2022

Posted

Oct 27, 2022

10.26434/chemrxiv-2022-g2c00

Biological and Medicinal Chemistry

Working Paper

Photoredox-catalysed Hydroaminoalkylation of on-DNA N- Arylamines

Yasaman Mahdavi-Amiri, Nicole Frias, Adam Csakai, Lisa Marcaurelle, Ryan Hili

Version undefined posted 27 October 2022

Posted

Oct 27, 2022

10.26434/chemrxiv-2022-cs7rj

Inorganic Chemistry

Working Paper

Fully Delocalized Mixed-Valent Cu1.5Cu1.5 Complex: Strong Cu-Cu Interaction and Fast Electron Self-Exchange Rate Despite Large Structural Changes

Yang Liu, Stefan Resch, Haowei Chen, Sebastian Dechert, Serhiy Demeshko, Eckhard Bill, Shengfa Ye, Franc Meyer

Version undefined posted 27 October 2022

Posted

Oct 27, 2022

10.26434/chemrxiv-2022-q86dm

Physical Chemistry

Working Paper

Engineering Excitonically-Coupled Dimers in an Artificial Protein for Light Harvesting via Molecular Dynamics Simulations

Mariano Curti, Valentin Maffeis, Luís G.T.A. Duarte, Saeed Shareef, Luisa X. Hallado, Carles Curutchet, Elisabet Romero

Version undefined posted 27 October 2022

Posted

Oct 27, 2022

10.26434/chemrxiv-2022-2mljk

Chemical Education

Working Paper

A Simple Approach for Beginners to Drawing Lewis Structures, Resonance Forms, and Isomers

Qi Cui, Jordan Harshman

Version undefined posted 28 October 2022

Posted

Oct 28, 2022

10.26434/chemrxiv-2022-m4ffd

Nanoscience

Working Paper

pH-responsive i-motif-conjugated nanoparticles for MRI analysis

Kristine Y. Ma, Mireia Perera Gonzalez, Nicole I. Langlois, Isen Andrew C. Calderon, Heather A. Clark, Chris A. Flask

Version undefined posted 28 October 2022

Posted

Oct 28, 2022

10.26434/chemrxiv-2022-tc7pm

Biological and Medicinal Chemistry

Working Paper

Diagnostics of Thyroid Cancer Using Machine Learning and Metabolomics

Alyssa Kuang, Valentina Kouznetsova, Igor Tsigelny

Version undefined posted 28 October 2022

Posted

Oct 28, 2022

10.26434/chemrxiv-2022-3mdx6

Analytical Chemistry

Working Paper

Aziridination-assisted mass spectrometry of nonpolar lipids with isomeric resolution

Erin Hirtzel, Madison Edwards, Dallas Freitas, Xin Yan

Version undefined posted 28 October 2022

Posted

Oct 28, 2022

10.26434/chemrxiv-2022-wpzvv

Materials Chemistry

Working Paper

Crystal chemistry rationale and DFT investigations of novel hard tetragonal C6 built from tetrahedral C(sp3) lattice embedding allene-like sp2 linear tricarbon.

Samir MATAR

Version undefined posted 28 October 2022

Posted

Oct 28, 2022

10.26434/chemrxiv-2022-3cs4s

Catalysis

Working Paper

Enhanced photocatalytic activity of Cs4PbBr6/WS2 hybrid nanocomposite

Philip Nathaniel Immanuel, Song-Jeng Huang, Pravrati Taank, Achiad Goldreich, Jonathan Prilusky, Archana Byregowda, Raanan Carmieli, Alla Zak, Naresh Aggarwal, K. V. Adarsh, Lena Yadgarov

Version undefined posted 28 October 2022

Posted

Oct 28, 2022

10.26434/chemrxiv-2022-gxmvh

Organic Chemistry

Working Paper

Controlling transport of ion pairs by a light-responsive heteroditopic azobenzene carrier

Patryk Niedbała, Jakub Narodowiec, Magdalena Ceborska, Jarosław Granda, Kajetan Dąbrowa

Version undefined posted 28 October 2022

Posted

Oct 28, 2022

10.26434/chemrxiv-2022-3sk7j-v2

Catalysis

Working Paper

Elucidating Electrocatalytic Oxygen Reduction Kinetics via Intermediates by Time-Dependent Electrochemiluminescence

Kaiqing Wu, Ran Chen, Zhixin Zhou, Xinghua Chen, Yanqin Lv, Jin Ma, Yanfei Shen, Songqin Liu, Yuanjian Zhang

Version undefined posted 28 October 2022

Posted

Oct 28, 2022

10.26434/chemrxiv-2022-xtrqr-v3

Polymer Science

Working Paper

Temperature sensitive copolymers as a model system for understanding the physical basis of nonequilibrium assembly

Supraja Chittari, Allie Obermeyer, Abigail Knight

Version undefined posted 28 October 2022

Posted

Oct 28, 2022

10.26434/chemrxiv-2022-77cdd-v2

Materials Chemistry

Working Paper

All-Organic Polymeric Materials with Extraordinarily High Refractive Index and Excellent Transparency

Jie Zhang, Tianwen Bai, Weixi Liu, Qiguang Zang, Canbin Ye, Jing Zhi Sun, Yaocheng Shi, Jun Ling, Anjun Qin, Ben Zhong Tang

Version undefined posted 28 October 2022

Posted

Oct 28, 2022

10.26434/chemrxiv-2022-kdjjm

Theoretical and Computational Chemistry

Working Paper

Polarizable force field for acetonitrile based on the single-center multipole expansion

Hemanadhan Myneni, Elvar Örn Jónsson, Hannes Jónsson, Asmus Ougaard Dohn

Version undefined posted 28 October 2022

Posted

Oct 28, 2022

10.26434/chemrxiv-2022-2nkm1-v3

Theoretical and Computational Chemistry

Working Paper

A surrogate based genetic algorithm method for efficient identification of low-energy peptide structures

Justin Villard, Murat Kılıç, Ursula Rothlisberger

Version undefined posted 28 October 2022

Posted

Oct 28, 2022

10.26434/chemrxiv-2022-cq1qm

Theoretical and Computational Chemistry

Working Paper

Hydration Structure of Na+ and K+ Ions in Solution Predicted by Data-Driven Many-Body Potentials

Debbie Zhuang, Marc Riera, Ruihan Zhou, Alexander Deary, Francesco Paesani

Version undefined posted 28 October 2022

Posted

Oct 28, 2022

10.26434/chemrxiv-2022-8h843-v2

Agriculture and Food Chemistry

Working Paper

Determining the Impact of Caffeine Concentrations on Betta splendens

Andrew Lee, Ryan Cheng, John Heslar

Version undefined posted 28 October 2022

Posted

Oct 28, 2022

10.26434/chemrxiv-2022-lxvnj

Analytical Chemistry

Working Paper

Construction of Carbon Dots with Wavelength-tunable Electrochemiluminescence and Enhanced Efficiency

Yanfei Shen, Erli Yang, Hong Yang, Zhenqiang Ning, Yanfeng Fang, Mengyuan Chen, Yongjun Zheng, Guoqiu Wu, Wenhua Xu, Yuanjian Zhang

Version undefined posted 28 October 2022

Posted

Oct 28, 2022

10.26434/chemrxiv-2022-28vp0-v2

Physical Chemistry

Working Paper

State-Selective Probing of CO2 Autoionizing Inner Valence Rydberg States with Attosecond Extreme Ultraviolet Four-Wave Mixing Spectroscopy

Ashley Fidler, Yen-Cheng Lin, James Gaynor, William McCurdy, Stephen Leone, Robert Lucchese, Daniel Neumark

Version undefined posted 28 October 2022

Posted

Oct 28, 2022

10.26434/chemrxiv-2022-463l2

Biological and Medicinal Chemistry

Working Paper

Allosteric Modulation of PCSK9-LDLR Interaction: Can Structureless Loops be Drug Targets?

Ipsita Basu, Krishnendu Sinha, Zacharia Shah, Salim Shah, Suman Chakrabarty

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-1w1q3

Organic Chemistry

Working Paper

Visible-light promoted N-aminoalkylation of quinazolinones

Wenwen Cui, Yang Fan, Zhi-Bin Wang, Xiao- Wei Liang, Shou-Guo Wang

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-1hv1c

Earth, Space, and Environmental Chemistry

Working Paper

Bio-weathering Using Shewanella oneidensis MR-1 Enhances Selective Recovery of Rare Earth Elements from Alaskan Coal Mines

Ankur Sachan, Subhabrata Dev, Brandon R Briggs, Tathagata Ghosh, Srijan Aggarwal, Fahimeh Dehghani

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-lxgvr-v2

Polymer Science

Working Paper

Conjugated Imine Polymer Synthesized via Step-Growth Metathesis for Highly Stable Silicon Nanoparticle Anodes in Lithium-Ion Batteries

Trevor Martin, Leah Rynearson, Mackenzie Kuller, Joseph Quinn, Chongmin Wang, Brett Lucht, Nathan Neale

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-bphpr

Energy

Working Paper

Origin of Photoluminescence, Exciton Binding Energy, Exciton-Phonon interaction, and Urbach Energy in γ-CsPbI3 Nanoparticles.

Daniel Gau, Isabel Galain, Ivana Aguiar, Ricardo Marotti

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-3w06g

Organic Chemistry

Working Paper

Overcoming the Limitations of Kolbe Coupling via Waveform-Controlled Electrosynthesis

Yuta Hioki, Matteo Costantini, Jeremy Griffin, Kaid Harper, Melania Prado Merini, Benedikt Nissl, Yu Kawamata, Phil Baran

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-3cj82-v2

Materials Chemistry

Working Paper

Nanoporous metal oxide functionalized carbon sorbent for carbon dioxide capture

Ali Sekizkardes, Ping Wang, Patrick Muldoon, Nicholas Means, Victor Kusuma, John Baltrus, Bret Howard, James Hoffman, Janice Steckel, David Hopkinson

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-d409h

Physical Chemistry

Working Paper

Kohn-Sham Time-Dependent Density Functional Theory on the Massively Parallel Graphics Processing Units

Young Min Rhee, Inkoo Kim, Daun Jeong, Won-Joon Son, Hyungjin Kim, Yongsik Jung, Hyeonho Choi, Jinkyu Yim, Inkook Jang, Dae Sin Kim

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-th77p

Physical Chemistry

Working Paper

Second-order Phase Transition Behavior behind Polymer Glass Transition

Mitsuru Ishikawa, Taihei Takahashi, Yu-ichiro Hayashi, Maya Akashi, Takayuki Uwada

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2021-66w4j-v8

Organic Chemistry

Working Paper

Mechanical Force Enables an Anomalous Dual Ring-Opening Re-action of Naphthodipyran

Molly E. McFadden, Skylar K. Osler, Yan Sun, Maxwell J. Robb

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-f8mh3

Materials Science

Working Paper

Band Inversion-Driven Warping and High Valley Degeneracy

Michael Toriyama, G. Jeffrey Snyder

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-73gtk

Organometallic Chemistry

Working Paper

Structure and Bonding Patterns in Heterometallic Organometallics with Short and Rare Ln-Pd Distances

Valeriu Cemortan, Thomas Simler, Jules Moutet, Arnaud Jaoul, Carine Clavaguera, Gregory Nocton

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-n4fbb

Physical Chemistry

Working Paper

Density matrix via few dominant observables for the ultrafast non-radiative decay in pyrazine

Ksenia Komarova

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-vb60d

Catalysis

Working Paper

Data-centric heterogeneous catalysis: identifying rules and materials genes of alkane selective oxidation

Lucas Foppa, Frederik Rüther, Michael Geske, Gregor Koch, Frank Girgsdies, Pierre Kube, Spencer Carey, Michael Hävecker, Olaf Timpe, Andrey Tarasov, Matthias Scheffler, Frank Rosowski, Robert Schlögl, Annette Trunschke

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-xmg75

Materials Science

Working Paper

A field-induced exchange flip in a spin linear trimer in a coordination polymer of cobalt and melamine

Ignacio Bernabe Virseda, Alexander Prado-Roller, Michael Eisterer, Hidetsugu Shiozawa

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-vmm6q

Analytical Chemistry

Working Paper

Characterisation of a newly available marine dissolved organic matter reference material (TRM-0522)

Stacey Felgate, Alexander Craig, Lindon Moodie, Jeffrey Hawkes

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-3qwcj

Organic Chemistry

Working Paper

Disentangling the effect of pressure on a mechanochemical bromination reaction by solid-state NMR spectroscopy

Ettore Bartalucci, Christian Schumacher, Leeroy Hendrickx, Francesco Puccetti, Igor d'Anciães Almeida Silva, Rıza Dervişoğlu, Rakesh Puttreddy, Carsten Bolm, Thomas Wiegand

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-zghv6

Catalysis

Review

Upgrading the Detection of Electrocatalyst Degradation During the Oxygen Evolution Reaction

Marcel Risch

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-n13fz

Energy

Working Paper

An Image Based 3D Modelling Framework for Li-S Batteries

Xiaoyu Dai, Nivedita Kulkarni, James B. Robinson, Dan J.L. Brett, Paul R. Shearing, Rhodri Jervis

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-2ktc5-v2

Theoretical and Computational Chemistry

Working Paper

CoPriNet: Graph Neural Networks provide accurate and rapid compound price prediction for molecule prioritisation.

Ruben Sanchez-Garcia, Dávid Havasi, Gergely Takács, Matthew C. Robinson, Alpha Lee, Frank von Delft, Charlotte M. Deane

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-gvk2k-v6

Nanoscience

Review

Re-envisioning the Design of Nanomedicines: Harnessing Automation and Artificial Intelligence

Jonathan Zaslavsky, Pauric Bannigan, Christine Allen

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-w6fms

Inorganic Chemistry

Working Paper

The hydroamination of TIPS-C≡C-SF5 – A bench-top route to pentafluorosulfanylated enamines

Jonas Oliver Wenzel, Fabian Jester, David Rombach

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-brg1w

Theoretical and Computational Chemistry

Working Paper

Atom-in-SMILES tokenization

Umit Volkan Ucak, Islambek Ashyrmamatov, Juyong Lee

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-9xx75

Physical Chemistry

Working Paper

EPISOL: A Software Package with Expanded Functions to Perform 3D-RISM Calculations for the Solvation of Chemical and Biological Molecules

Siqin Cao, Michael Kalin, Xuhui Huang

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-52cn3

Materials Chemistry

Working Paper

Thermal imaging and clandestine surveillance using low-cost polymers with long-wave infrared transparency

Samuel Tonkin, Le Nhan Pham, Jason Gascooke, Martin Johnston, Michelle Coote, Christopher Gibson, Justin Chalker

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-bzzd3

Materials Science

Working Paper

Molybdenum disulfide field-effect transistor biosensor for ultrasensitive detection of matrix metallopeptidase 9 (MMP9) gene

huijuan li, shibin Liu, qingliang Feng, jie Tan, jiezhang Luo, yinghao Chen

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-6rhq8

Materials Chemistry

Working Paper

Highly Responsive Plasmon Modulation in Dopant-Segregated Nanocrystals

Bharat Tandon, Stephen L. Gibbs, Christopher Dean, Delia J. Milliron

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-k0fqg

Organic Chemistry

Working Paper

Copper-Catalyzed Enantioselective Synthesis of α-Aminoboronic Acid Derivatives

Giuseppe Zuccarello, Suzanne M. Batiste, Hyungdo Cho, Gregory C. Fu

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-ds1lh

Inorganic Chemistry

Working Paper

Chemical Elements, Flavor Chemicals, and Nicotine in Unused and Used Electronic Cigarettes Aged 5-10 Years and Effects of pH

Monique Williams, Wentai Luo, Kevin McWhirter, Omeka Ikegbu, Prue Talbot

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-rhg14

Materials Chemistry

Working Paper

Mechanical Evaluation of Hydrogel-Elastomer Interfaces Generated Through Thiol-Ene Coupling

Khai Nguyen, Stéphane Dejean, Benjamin Nottelet, Julien Gautrot

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-kwj88

Catalysis

Review

Gold Photocatalysis in Sustainable Hydrogen Peroxide Generation

Rohul Adnan, Aishah A Jalil

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-wzt1x-v2

Energy

Working Paper

Cycling Performance and Mechanistic Insights of Ferricyanide Electrolytes in Alkaline Redox Flow Batteries

Maowei Hu, Abigail Wang, Tianbiao Liu, Jian Luo

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-lqms7-v3

Biological and Medicinal Chemistry

Working Paper

Design and synthesis of orexin 1 receptor-selective agonists

Keita Iio, Kao Hashimoto, Yasuyuki Nagumo, Mao Amezawa, Taisei Hasegawa, Naoshi Yamamoto, Noriki Kutsumura, Katsuhiko Takeuchi, Yukiko Ishikawa, Masashi Yanagisawa, Hiroshi Nagase, Tsuyoshi Saitoh

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-fxx2d

Organic Chemistry

Working Paper

A Concise Total Synthesis of (±)-Stepharine and (±)-Pronuciferine

Ruiming Chen, Shihu Jia, Yuning Man, Hong-Gang Cheng, Qianghui Zhou

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-rk11z

Materials Science

Working Paper

Bridging Nanocrystals to Robust, Multifunctional, Bulk Materials through Nature-Inspired, Hierarchical Design

Alexander Plunkett, Kaan Temiz, Chad Warren, Valea Wisniewski, Kaline P. Furlan, Javier Garay, Diletta Giuntini, Berta Domènech, Gerold A. Schneider

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-mxtm4

Theoretical and Computational Chemistry

Working Paper

On accelerating reaction optimization using computational Gibbs energy barriers: A numerical consideration utilizing a computational dataset

Hiroaki Okada, Satoshi Maeda

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-m025c

Organic Chemistry

Working Paper

Synthesis and Testing of Analogs of the Tuberculosis Drug SQ109 Against Bacteria and Protozoa: Identification of Lead Compounds Against Mycobacterium abscessus and Malaria

Marianna Stampolaki, Satish Malwal, Nadine Alvarez, Zijun Gao, Mohammad Moniruzzaman, Svitlana Babii, Nikolaos Naziris, André Rey-Cibati, Mariana Valladares-Delgado, Andreea Turcu, Kyung-Hwa Baek, Hyeryon Lee, Matthéo Alcaraz, Savannah Watson, Mariëtte van der Watt, Dina Coertzen, Natasa Efstathiou, Ioannis Stylianakis, Maria Chountoulesi, Carolyn Schoen, Ioannis Papanastasiou, José Brea, Michael Cynamon, Lyn-Marie Birkholtz, Laurent Kremer, Joo Hwan No, Santiago Vazquez, Gustavo Benaim, Costas Demetzos, Helen Zgurskaya, Thomas Dick, Eric Oldfield, Antonios Kolocouris

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-xm94p

Energy

Review

Ammonia - A Step Away from Traditional Fuels

Dhairya Mittal, Aaftaab Sethi

Version undefined posted 31 October 2022

Posted

Oct 31, 2022

10.26434/chemrxiv-2022-mccfz

Archive October 2022

Investigating the Antiviral Therapeutic Potentialities of Marine Polycyclic Lamellarin Pyrrole Alkaloids as Promising Inhibitors for SARS-CoV-2 and Zika Main Proteases (Mpro)

Dephosphorization of Nitric Acid Solutions from the Leaching of Monazite Ferrous Ores under Hydrothermal Conditions

Synthesis, Properties, and Intermolecular Interactions in the Solid States of π-Congested X-Shaped 1,2,4,5-Tetra(9-anthryl)benzenes

psm_utils: A high level Python API for parsing and handling peptide-spectrum-matches and proteomics search results

Highly Efficient Light Harvesting of Eu(III) Complex in a Host-Guest Film by Triplet Sensitization

Gelation kinetics of thiol-methylsulfone (MS) hydrogel formulations for 3D cell culture

Recharging Upconversion: Revealing Rubrene’s Replacement

Explaining molecular properties with natural language

LFQ-based peptide and protein intensity downstream analysis

A General Co-Catalytic Hydrothiolation of gem-Difluoroalkenes

Progress of electrochemical Synthesis of Nitric Acid: Catalyst Design-Mechanistic insights-Protocol-Challenges

On-Demand Release of Secondary Amine Bases for the Activation of Catalysts and Crosslinkers

Molecular Catalyst Synthesis Strategies to Prepare Atomically Dispersed Fe-N-C Heterogeneous Catalysts

Homogenous Bismuth LMCT Photocatalysis

The potential energy minima of nH2O (n=4,8...,24) in relation to their hydrogen bond cycles

Electrochemical and Degradation Studies on One-Dimensional Tunneled Sodium Zirconogallate + Yttria-Stabilized Zirconia Composite, Mixed Sodium and Oxygen Ion Conductor

Magnetic Fields Enable Precise Spatial Control of Electrospun Fiber Alignment for Fabricating Complex Gradient Materials

Automated Platform for the Synthesis of Heparan Sulfate Oligosaccharide Libraries for Decoding Glycosaminoglycan-Protein Interactions

Understanding Lithium-ion Dynamics in Single-ion and Salt-in-polymer Perfluoropolyethers and Polyethyleneglycol Electrolytes using Solid-state NMR

Employing the suitable diazaborine chemistry in bioorthogonal applications

N-Acryloylindole-alkyne (NAIA) enables profiling new ligandable hotspots in chemoproteomics experiments and imaging thiol oxidation

Induced-volatolomics for the design of tumour activated therapy

Transfer of an Aluminium Atom: An Avenue to Aluminium Heterocycles

Origin of the volcano-like ethanol oxidative dehydrogenation activity trend for VOx/CeO2 catalysts uncovered by operando time-resolved XAS

Size dependence of electronic spectrum for H-capped carbon chains, H-(C≡C)n-H: Analysis of its nature and prediction for carbyne

oxSTEF reagents are tunable and versatile electrophiles for selective disulfide-rebridging of native proteins

Phosphorus(V) Fluoride Exchange (PFEx): Multidimensional Click Chemistry from Phosphorus(V) Connective Hubs

Ultra-high areal capacity Li electrodeposition at metal-solid electrolyte interfaces under minimal stack pressures enabled by interfacial Na-K liquids

Cobalt(II) Alginate as a Precursor for Green Synthesis of Cobalt Oxide Nanoparticles

Development of a manufacturing process toward the convergent synthesis of the COVID-19 antiviral Ensitrelvir

Switchable Decarboxylation by Energy- or Electron-Transfer Photocatalysis

Synthesis of Trifluoromethyl Substituted Triphyrin, its Selective Reduction to Triphachlorin, and Stable Isomeric Triphabacteriochlorins via Direct De-trifluoromethylation

The conformational behavior and structure of monosubstituted 1,3,5-trisilacyclohexanes. Part III: 1-Methyl-1,3,5-trisilacyclohexane

A microfluidic platform for the controlled synthesis of higher-order liquid crystalline nanoparticles

"Contacted" vs "separated" aluminyls: Dynamic alkali metal effects in H2 activation

Low-toxicity Chemical Solution Deposition of Ferroelectric Ca:HfO2

Machine Learning Models to Accelerate the Design of Polymeric Long-Acting Injectables

Enzyme-mediated proximity labeling for enrichment of DNA-linked ligands from DNA-encoded libraries

Rheological and shipbuilding steel adhesion properties of antifouling AquaSun coating

Direct Detection of Hydrogen Bonds in Supramolecular Systems Using 1H-15N HMQC

Polyethylene glycol-b-polylactic acid polymersome elongation through osmotic pressure mediated membrane tension and fusion

X-ray Emission Spectroscopy of Single Protein Crystals Yields Insights into Heme Enzyme Intermediates

ChemSpacE: Interpretable and Interactive Chemical Space Exploration

Dithioacetal Polymers Capable of Chemical Recycling to Macrocyclic Monomers and Formation of Vitrimers

Stacked Antiaromaticity in the π-Congested Space Between the Aromatic Rings in the Anthracene Dimer

Ensemble Simulations of 2-Hydroxypropyl-β-cyclodextrin Complexes with All-Atom Molecular Dynamics Simulations

Biological studies with comprehensive GCxGC-HRMS screening: Exploring the human sweat volatilome

Investigation of Structure, Ionic Conductivity and Electrochemical Stability of Halogen-substitution in solid-state ion conductor Li3YBrxCl6-x

The Trans-Proteomic Pipeline: Robust Mass Spectrometry-based Proteomics Data Analysis Suite

Design of Class I/IV Bromodomain-Targeting Degraders for Chromatin Remodeling Complexes

Near-Atomic Resolution Structure of J-aggregated Helical Light Harvesting Nanotubes

The effect of pulling and twisting forces on chameleon sequence peptides

Ions Salting Out Ions at the Water-Air Interface

Antiaromatic Covalent Organic Frameworks Based on Dibenzopentalenes

Optical Chemical Sensors for Soil Analysis: Possibilities and Challenges of Visualizing NH3 Concentrations as well as pH and O2 Microscale Heterogeneity

Photocatalytic Deoxygenative Alkylation of C(sp3)−H Bonds Using Sulfonylhydrazones

ProteomicsML: An Online Platform for Community-Curated Datasets and Tutorials for Machine Learning in Proteomics

Plasma-Enhanced Molecular Layer Deposition of Phosphane-ene Polymer Films

The Single Component Flavin Reductase/Flavin Dependent Halogenase AetF is a Versatile Catalyst for Selective Bromination and Iodination of Arenes and Olefins

Electrokinetic Enrichment and Label-Free Electrochemical Detection of Nucleic Acids by Conduction of Ions Along the Surface of Bioconjugated Beads for Point-of-Care Testing

Effects of Poly(3-hexylthiophene) Molecular Weight and the Aging of Spinning Solution on the Electrospun Fiber Properties

Generative model based on junction tree variational autoencoder for HOMO value prediction and molecular optimisation

Flexible Screen-printed MWCNT-based Electrodes

Electrochemical Carbon Dioxide Capture and Concentration

Iteroselectivity, the missing sibling of chemo-, regio- and stereoselectivities

Synthesis of pyrrothiamine, a novel thiamine analogue, and evaluation of derivatives as potent and selective inhibitors of pyruvate dehydrogenase

SolvBERT for solvation free energy and solubility prediction: a demonstration of an NLP model for predicting the properties of molecular complexes

Teaching FAIR in Computational Chemistry: Managing and publishing data using the twin tools of Compute Portals and Repositories.

Surface Sites and Ligation of Amine-capped CdSe Nanocrystals

Operando characterization and theoretical modelling of metal|electrolyte interphase growth kinetics in solid-state-batteries - Part II: Modelling

Operando characterization and theoretical modelling of metal|electrolyte interphase growth kinetics in solid-state-batteries - Part I: experiments

Effects of Intramolecular Group and Solvent on Vibrational Coupling Modes and Strengths of Fermi Resonances in Aryl Azides: A DFT Study of 4-Azidotolune and 4-Azido-N-Phenylmaleimide

Investigation and Characterization of Flexible Polyurethane Foams from the use of Chicken Eggshells as Fillers.

Identifying chemistry students’ baseline systems thinking skills when constructing systems for a topic on climate change

Isocyanide Chemistry Enabled by Continuous Flow Technology

Mechanism of Pd/Senphos-Catalyzed trans-Hydroboration of 1,3-Enynes: Experimental and Computational Evidence in Support of the Unusual Outer-Sphere Oxidative Addition Pathway

Fast Evaluation of the Adsorption Energy of Organic Molecules on Metals via Graph Neural Networks

Frontal Polymerizations: From Chemical Perspectives to Macroscopic Properties and Applications

Translating Aqueous CO2 Hydrogenation Activity to Electrocatalytic Reduction with a Homogeneous Cobalt Catalyst