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

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

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

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

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

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

Posted

Oct 03, 2022

10.26434/chemrxiv-2022-svh1x

Energy

Working Paper

Recharging Upconversion: Revealing Rubrene’s Replacement

Colette Sullivan, Lea Nienhaus

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-z1l07

Analytical Chemistry

Working Paper

Flexible Screen-printed MWCNT-based Electrodes

Mustafa Şen

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

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-b8j51

Materials Science

Review

Multiscale Engineering of Wood for a Sustainable Future

Qiang Li, Richard Dixon, Peter Ciesielski, Michael Himmel, Breeanna Urbanowicz, Daxian Cao, Hongli Zhu

Posted

Oct 05, 2022

10.26434/chemrxiv-2022-d75bh

Catalysis

Working Paper

Catalytic dinitrogen reduction by earth-abundant lanthanide complexes

Francis Lam, Anthony Wong, Michael Trinh, Rory Kelly, Guodong Rao, David Britt, Polly Arnold

Posted

Oct 06, 2022

10.26434/chemrxiv-2022-gx6xl

Organic Chemistry

Working Paper

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

Roy Lavendomme, Ivan Jabin

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Posted

Oct 07, 2022

10.26434/chemrxiv-2022-0rszc

Physical Chemistry

Working Paper

Transitory Sensitivity in Automatic Chemical Kinetic Mechanism Analysis

Matthew S. Johnson, Charles J. McGill, William H. Green

Posted

Oct 07, 2022

10.26434/chemrxiv-2022-zsfjc

Materials Chemistry

Working Paper

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

Martin Andersson

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

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

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

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

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

Posted

Oct 10, 2022

10.26434/chemrxiv-2022-5b8rk-v2

Organic Chemistry

Working Paper

Constructive Ozonolysis: Capturing Primary Ozonides

Danniel Arriaga, Andy Thomas

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Posted

Oct 12, 2022

10.26434/chemrxiv-2022-7f7x2-v2

Analytical Chemistry

Review

Research progress of electrospray ion source principle

jiehong luo

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Posted

Oct 12, 2022

10.26434/chemrxiv-2022-7qm8l

Physical Chemistry

Working Paper

A Relativistic Particle Model of the H-Atom

Dave Dunstan

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

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

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

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

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

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

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

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

Posted

Oct 13, 2022

10.26434/chemrxiv-2022-gr80t-v2

Materials Chemistry

Working Paper

Supermolecular Ferroelectric Nematic Materials

Richard Mandle

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Posted

Oct 14, 2022

10.26434/chemrxiv-2022-pmstk

Organic Chemistry

Working Paper

Chiral arylsulfinylamides: all-in-one reagents for visible light-mediated asymmetric alkene aminoarylations

Cedric Hervieu, Mariia S. Kirillova, Yawen Hu, Sergio Cuesta-Galisteo, Estíbaliz Merino, Cristina Nevado

Posted

Oct 14, 2022

10.26434/chemrxiv-2022-jvxj1

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Posted

Oct 17, 2022

10.26434/chemrxiv-2022-6tz18

Catalysis

Working Paper

Why are Aromatic Additives Effective in Asymmetric Organocatalysis?

Subhrashis Banerjee, Kumar Vanka

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Posted

Oct 19, 2022

10.26434/chemrxiv-2022-p7gnq

Organic Chemistry

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

Multiscale Engineering of Wood for a Sustainable Future

Catalytic dinitrogen reduction by earth-abundant lanthanide complexes

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