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Archive October 2022

2023
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Sep
Oct
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Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

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

, Authors: Dmitry Kuzmin, Natalia Gudkova, Marina Leskiv, Anna Kuzmina, Vladimir Kuzmin
Posted
Oct 03, 2022
10.26434/chemrxiv-2022-6whfn
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Tomohiko Nishiuchi, Shino Takeuchi, Yuta Makihara, Ryo Kimura, Shohei Saito, Hiroyasu Sato, Takashi Kubo
Posted
Oct 03, 2022
10.26434/chemrxiv-2022-5fdnf-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Ralf Gabriels, Arthur Declercq, Robbin Bouwmeester, Sven Degroeve, Lennart Martens
Posted
Oct 03, 2022
10.26434/chemrxiv-2022-9506r
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Shiori Miyazaki, Kenichi Goushi, Yuichi Kitagawa, Yasuchika Hasegawa, Chihaya Adachi, Kiyoshi Miyata, Ken Onda
Posted
Oct 03, 2022
10.26434/chemrxiv-2022-qpcfh
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Energy
,
Working Paper
, Title:

Recharging Upconversion: Revealing Rubrene’s Replacement

, Authors: Colette Sullivan, Lea Nienhaus
Posted
Oct 03, 2022
10.26434/chemrxiv-2022-f2r01
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Explaining molecular properties with natural language

, Authors: Heta A. Gandhi, Andrew D. White
Posted
Oct 03, 2022
10.26434/chemrxiv-2022-v5p6m-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

LFQ-based peptide and protein intensity downstream analysis

, Authors: Mingze Bai, Jingwen Deng, Chengxin Dai, Julianus Pfeuffer, Yasset Perez-Riverol
Posted
Oct 03, 2022
10.26434/chemrxiv-2022-x18d5
 
Category: Organic Chemistry
,
Working Paper
, Title:

A General Co-Catalytic Hydrothiolation of gem-Difluoroalkenes

, Authors: Jacob Sorrentino, Ryan Herrick, Mohammed Abd El-Gaber, Ahmed Abdelazem, Ankit Kumar, Ryan Altman
Posted
Oct 03, 2022
10.26434/chemrxiv-2022-txxbr
 
Category: Catalysis
,
Review
, Title:

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

, Authors: Ashadul Adalder, Sourav Paul, Uttam Kumar Ghorai
Posted
Oct 03, 2022
10.26434/chemrxiv-2022-nglxd
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Benjamin Spitzbarth, Rienk Eelkema
Posted
Oct 03, 2022
10.26434/chemrxiv-2022-p43hn-v2
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

Homogenous Bismuth LMCT Photocatalysis

, Authors: Dominik Birnthaler, Rok Narobe, Eliseo Lopez Berguno, Christoph Haag, Burkhard Koenig
Posted
Oct 03, 2022
10.26434/chemrxiv-2022-45m6f
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Mihali Felipe
Posted
Oct 03, 2022
10.26434/chemrxiv-2022-bzg9v
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: POOYA ELAHI, Jude A. Horsley, Taylor D. Sparks
Posted
Oct 03, 2022
10.26434/chemrxiv-2022-6c4p3-v2
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: R. Kevin Tindell, Lincoln Busselle, Julianne Holloway
Posted
Oct 03, 2022
10.26434/chemrxiv-2022-fvb7q-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: Chibueze Amanchukwu, Anna Gunnarsdóttir, Snehashis Choudhury, Tamsin Newlove, Pieter Magusin, Zhenan Bao, Clare Grey
Posted
Oct 03, 2022
10.26434/chemrxiv-2022-trln6
 
Category: Organic Chemistry
,
Working Paper
, Title:

Employing the suitable diazaborine chemistry in bioorthogonal applications

, Authors: Arnab Chowdhury, Saurav Chatterjee, Apoorv Kushwaha, Sidhanta Nanda, T. J. Dhilip Kumar, Anupam Bandyopadhyay
Posted
Oct 03, 2022
10.26434/chemrxiv-2022-ssc5c
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Hinyuk Lai, Tin-Yan Koo, Daniel K. Nomura, Clive Yik-Sham CHUNG
Posted
Oct 03, 2022
10.26434/chemrxiv-2022-khww5
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Induced-volatolomics for the design of tumour activated therapy

, Authors: 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
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Transfer of an Aluminium Atom: An Avenue to Aluminium Heterocycles

, Authors: Xin Zhang, Hongyu Wang, Xiaofang Lan, Yanbo Mei, David Ruiz, Liu Leo Liu
Posted
Oct 03, 2022
10.26434/chemrxiv-2022-k2k13-v2
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Marija Nisavic, Gustav Wørmer, Cecilie Nielsen, Sofie Jeppesen, Johan Palmfeldt, Thomas Poulsen
Posted
Oct 03, 2022
10.26434/chemrxiv-2022-7pkxq
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Richard Park, Cole Fincher, Andres Badel, W. Craig Carter, Yet-Ming Chiang
Posted
Oct 05, 2022
10.26434/chemrxiv-2022-93lw0
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: Burcu Orhan, Titilayomi Roseline Adetoro, Hakan Kaygusuz
Posted
Oct 05, 2022
10.26434/chemrxiv-2022-x8k4d
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Organic Chemistry
,
Working Paper
, Title:

Switchable Decarboxylation by Energy- or Electron-Transfer Photocatalysis

, Authors: Yota Sakakibara, Kenichiro Itami, Kei Murakami
Posted
Oct 05, 2022
10.26434/chemrxiv-2022-drf9p
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Ishfaq Bhat, Pradeepta Panda
Posted
Oct 05, 2022
10.26434/chemrxiv-2022-8lnsj
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Liubov Kuzmina, Ingvar Arnason, Nanna Jonsdottir, Sergey Shlykov
Posted
Oct 05, 2022
10.26434/chemrxiv-2022-r3v13
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

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

, Authors: Hellen Videa, Antonio J. Martinez-Martinez
Posted
Oct 05, 2022
10.26434/chemrxiv-2022-wjs4l-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Low-toxicity Chemical Solution Deposition of Ferroelectric Ca:HfO2

, Authors: 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
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Bo Cai, Amol Mhetre, Casey Krusemark
Posted
Oct 05, 2022
10.26434/chemrxiv-2022-l097f
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Rheological and shipbuilding steel adhesion properties of antifouling AquaSun coating

, Authors: Cristina Scolaro, Silvia Sfameni, Mario Pagliaro, Rosaria Ciriminna, Annamaria Visco
Posted
Oct 05, 2022
10.26434/chemrxiv-2022-8w1wv
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Michael Jinks, Mark Howard, Federica Rizzi, Stephen Goldup, Andrew Burnett, Wilson Andrew
Posted
Oct 05, 2022
10.26434/chemrxiv-2022-8z7rv
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Owen Tabah, Christopher Pierce, Jessica Larsen
Posted
Oct 05, 2022
10.26434/chemrxiv-2022-2c8c2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

ChemSpacE: Interpretable and Interactive Chemical Space Exploration

, Authors: Yuanqi Du, Xian Liu, Nilay Shah, Shengchao Liu, Jieyu Zhang, Bolei Zhou
Posted
Oct 05, 2022
10.26434/chemrxiv-2022-x49mh-v3
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: Lasith S. Kariyawasam, Julian Rolsma, Ying Yang
Posted
Oct 05, 2022
10.26434/chemrxiv-2022-jbml6-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Tomohiko Nishiuchi, Yuta Makihara, Ryohei Kishi, Hiroyasu Sato, Takashi Kubo
Posted
Oct 05, 2022
10.26434/chemrxiv-2022-s8hz2-v4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Matyas Ripszam, Tobias Bruderer, Denise Biagini, Silvia Ghimenti, Tommaso Lomonaco, Fabio Di Francesco
Posted
Oct 05, 2022
10.26434/chemrxiv-2022-wjw9j
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Eric Deutsch, Luis Mendoza, David Shteynberg, Michael Hoopmann, Zhi Sun, Jimmy Eng, Robert Moritz
Posted
Oct 05, 2022
10.26434/chemrxiv-2022-3c75n
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Huda Zahid, Jeff Costello, Jennifer Kimbrough, Marisa Actis, Zoran Rankovic, William Pomerantz
Posted
Oct 05, 2022
10.26434/chemrxiv-2022-41npn
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The effect of pulling and twisting forces on chameleon sequence peptides

, Authors: James Meadows, Konstantin Röder
Posted
Oct 05, 2022
10.26434/chemrxiv-2022-pr7wg
 
Category: Physical Chemistry
,
Working Paper
, Title:

Ions Salting Out Ions at the Water-Air Interface

, Authors: Takakazu Seki, Chun-Chieh Yu, Kuo-Yang Chiang, Xiaoqing Yu, Mischa Bonn, Yuki Nagata
Posted
Oct 05, 2022
10.26434/chemrxiv-2022-l66wp
 
Category: Organic Chemistry
,
Working Paper
, Title:

Antiaromatic Covalent Organic Frameworks Based on Dibenzopentalenes

, Authors: 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
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Antonio Pulcinella, Stefano Bonciolini, Florian Lukas, Andrea Sorato, Timothy Noel
Posted
Oct 05, 2022
10.26434/chemrxiv-2022-h91bz
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: Justin Lomax, Eden Goodwin, Peter Gordon, Christine McGuiness, Floryan Decampo, Sean Barry, Paul Ragogna
Posted
Oct 05, 2022
10.26434/chemrxiv-2022-20mll
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Vladimir Kondratyev, Marian Dryzhakov, Timur Gimadiev, Dmitriy Slutskiy
Posted
Oct 05, 2022
10.26434/chemrxiv-2022-z1l07
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Flexible Screen-printed MWCNT-based Electrodes

, Authors: Mustafa Şen
Posted
Oct 05, 2022
10.26434/chemrxiv-2022-mmd56
 
Category: Energy
,
Review
, Title:

Electrochemical Carbon Dioxide Capture and Concentration

, Authors: 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
 
Category: Materials Science
,
Review
, Title:

Multiscale Engineering of Wood for a Sustainable Future

, Authors: Qiang Li, Richard Dixon, Peter Ciesielski, Michael Himmel, Breeanna Urbanowicz, Daxian Cao, Hongli Zhu
Posted
Oct 05, 2022
10.26434/chemrxiv-2022-d75bh
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic dinitrogen reduction by earth-abundant lanthanide complexes

, Authors: Francis Lam, Anthony Wong, Michael Trinh, Rory Kelly, Guodong Rao, David Britt, Polly Arnold
Posted
Oct 06, 2022
10.26434/chemrxiv-2022-gx6xl
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Roy Lavendomme, Ivan Jabin
Posted
Oct 06, 2022
10.26434/chemrxiv-2022-qhzrp-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Alex H. Y. Chan, Terence C. S. Ho, Kwasi Agyei-Owusu, Finian James Leeper
Posted
Oct 06, 2022
10.26434/chemrxiv-2022-43vvb
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Chemical Education
,
Review
, Title:

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

, Authors: Henry Rzepa
Posted
Oct 06, 2022
10.26434/chemrxiv-2022-mhs5z-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Surface Sites and Ligation of Amine-capped CdSe Nanocrystals

, Authors: Weicheng Cao, Alexander Yakimov, Xudong Qian, Jiongzhao Li, Xiaogang Peng, Xueqian Kong, Christophe Copéret
Posted
Oct 06, 2022
10.26434/chemrxiv-2022-d0s34
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: Nicholas J. Williams, Edouard Quérel, Ieuan D. Seymour, Stephen Skinner, Ainara Aguadero
Posted
Oct 06, 2022
10.26434/chemrxiv-2022-hd73j-v2
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: Edouard Quérel, Nicholas J. Williams, Ieuan D. Seymour, Stephen J. Skinner, Ainara Aguadero
Posted
Oct 06, 2022
10.26434/chemrxiv-2022-jpnxq-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Sathya Perera, Tenyu Aikawa, Sarah Shaner, Sean Moran, Lichang Wang
Posted
Oct 06, 2022
10.26434/chemrxiv-2022-gd3mk
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: Precious Ebereonwu, Dayil Dashak, Chris Ogah
Posted
Oct 06, 2022
10.26434/chemrxiv-2022-mkc4d
 
Category: Chemical Education
,
Working Paper
, Title:

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

, Authors: Alisha R. Szozda, Peter G. Mahaffy, Alison B. Flynn
Posted
Oct 06, 2022
10.26434/chemrxiv-2022-0g9k0
 
Category: Organic Chemistry
,
Working Paper
, Title:

Isocyanide Chemistry Enabled by Continuous Flow Technology

, Authors: Bruno Cerra, Cecile Blondeau, Rolando Cannalire, Mariateresa Giustignano, Shiva Shandiz, Antimo Gioiello
Posted
Oct 06, 2022
10.26434/chemrxiv-2022-3gvmg
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Materials Chemistry
,
Working Paper
, Title:

Frontal Polymerizations: From Chemical Perspectives to Macroscopic Properties and Applications

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Xinran Wang, Jenny Yang
Posted
Oct 06, 2022
10.26434/chemrxiv-2022-9d3z8
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Yoichi Hoshimoto, Yasuhiro Yamauchi, Tomoya Terada, Sensuke Ogoshi
Posted
Oct 06, 2022
10.26434/chemrxiv-2022-rf1wd
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Samir F. Matar, Vladimir L. Solozhenko
Posted
Oct 06, 2022
10.26434/chemrxiv-2022-3d8pk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

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

, Authors: Irving Rettig, Jingtong Xu, Elizabeth Knight, Phan Truong, Miriam Bowring
Posted
Oct 07, 2022
10.26434/chemrxiv-2022-xvp7l-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Marina Miñarro-Lleonar, Andrea Bertran-Mostazo, Jorge Duro, Xavier Barril, Jordi Juárez-Jiménez
Posted
Oct 07, 2022
10.26434/chemrxiv-2022-3kpgm-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Eugenio Llanos Ballestas, Wilmer Leal, Andrés Bernal, Jürgen Jost, Peter F. Stadler
Posted
Oct 07, 2022
10.26434/chemrxiv-2022-7b6hv
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Nicoline Frederiks, Danika Heaney, John Kreinbihl, Christopher Johnson
Posted
Oct 07, 2022
10.26434/chemrxiv-2022-nc53d
 
Category: Catalysis
,
Review
, Title:

Spatiotemporal control for integrated catalysis

, Authors: 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
 
Category: Chemical Education
,
Working Paper
, Title:

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

, Authors: Hootan Roshandel, Matthew Shammami, Shiyun Lin, Yin-Pok Wong, Paula Diaconescu
Posted
Oct 07, 2022
10.26434/chemrxiv-2022-0rszc
 
Category: Physical Chemistry
,
Working Paper
, Title:

Transitory Sensitivity in Automatic Chemical Kinetic Mechanism Analysis

, Authors: Matthew S. Johnson, Charles J. McGill, William H. Green
Posted
Oct 07, 2022
10.26434/chemrxiv-2022-zsfjc
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Martin Andersson
Posted
Oct 07, 2022
10.26434/chemrxiv-2022-q5hf7-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Li Cheng, Jiandong Liu, Yunrong Chen, Hegui Gong
Posted
Oct 07, 2022
10.26434/chemrxiv-2022-fk48z
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Julia Rosenberger, Yixin Xie, Yinzhi Fang, Xinyi Lyu, William Trout, Olga Dmitrenko, Joseph Fox
Posted
Oct 07, 2022
10.26434/chemrxiv-2022-2j3xp-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Louis Frentzel-Beyme, Pascal Kolodzeiski, Jan-Benedikt Weiß, Andreas Schneemann, Sebastian Henke
Posted
Oct 10, 2022
10.26434/chemrxiv-2021-lq308-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Performance evaluation of flexible macrocycle docking in AutoDock

, Authors: Matthew Holcomb, Diogo Santos-Martins, Andreas Tillack, Stefano Forli
Posted
Oct 10, 2022
10.26434/chemrxiv-2022-txdt0
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Automated Optimization under Dynamic Flow Conditions

, Authors: Jonathan McMullen, Brian Wyvratt
Posted
Oct 10, 2022
10.26434/chemrxiv-2022-5b8rk-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Constructive Ozonolysis: Capturing Primary Ozonides

, Authors: Danniel Arriaga, Andy Thomas
Posted
Oct 10, 2022
10.26434/chemrxiv-2022-hs9lp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Alessandro Crnjar, Aransa Griñen, Shina Caroline Lynn Kamerlin, César Ramírez-Sarmiento
Posted
Oct 10, 2022
10.26434/chemrxiv-2022-gx4xc
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: Mehzabin Patel, Seishi Shimizu, Martin Bates, Alberto Fernandez-Nieves, Stefan Guldin
Posted
Oct 10, 2022
10.26434/chemrxiv-2022-pc12b
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Ke Zuo, Riccardo Capelli, Giulia Rossetti, Rachel Nechushtai, Paolo Carloni
Posted
Oct 10, 2022
10.26434/chemrxiv-2022-jv228
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Tyler Azbell, Ruth Mandel, Jung-Hoon Lee, Phillip Milner
Posted
Oct 10, 2022
10.26434/chemrxiv-2022-hdx1f
 
Category: Organic Chemistry
,
Working Paper
, Title:

Quantifying Vertical Resonance Energy in Aromatic Systems with Natural Bond Orbitals

, Authors: Karnjit Parmar, Michel Gravel
Posted
Oct 10, 2022
10.26434/chemrxiv-2022-z1bt9
 
Category: Analytical Chemistry
,
Working Paper
, Title:

On the rational design of mesoporous silica humidity sensors

, Authors: Máté Füredi, Alberto Alvarez-Fernandez, Maximiliano Jara Fornerod, Bálint Fodor, Stefan Guldin
Posted
Oct 10, 2022
10.26434/chemrxiv-2022-60dt1
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Huixuan Guo, Jiahao Ma, Yueshan Zhong, Yuhui Yin, Mingcan Chen
Posted
Oct 10, 2022
10.26434/chemrxiv-2022-8c7kn
 
Category: Analytical Chemistry
,
Review
, Title:

Journey of plants natural products from plants to bioactive products

, Authors: Anmol -, Gaurav Aggarwal, Mehak Sharma, Raman Singh, Shivani -, Upendra Sharma
Posted
Oct 10, 2022
10.26434/chemrxiv-2022-p60cn
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Mitch Winkens, Alexandru Vilcan, Pieter J. de Visser, Freek V. de Graaf, Peter A. Korevaar
Posted
Oct 10, 2022
10.26434/chemrxiv-2022-hx70m
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Materials Science
,
Working Paper
, Title:

Assessing ternary materials for fluoride-ion batteries

, Authors: Don McTaggart, Jack Sundberg, Lauren McRae, Scott Warren
Posted
Oct 10, 2022
10.26434/chemrxiv-2022-bhcf0
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Mitsuru Ishikawa, Keita Matsumoto, Tomoya Yamazaki, Risa Fukase, Yutaka Ichikawa, Takayuki Uwada
Posted
Oct 11, 2022
10.26434/chemrxiv-2022-fr63d-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Nabodita Sinha, Ashwani Thakur
Posted
Oct 11, 2022
10.26434/chemrxiv-2022-7mb58
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Analytical Chemistry
,
Review
, Title:

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

, Authors: Wout Bittremieux, Mingxun Wang, Pieter C. Dorrestein
Posted
Oct 11, 2022
10.26434/chemrxiv-2022-hjtt2
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Jiyang Jie, Haijun Yang, Yufen Zhao, Hua Fu
Posted
Oct 11, 2022
10.26434/chemrxiv-2022-mrz8m
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: Xiaowei Geng, Ziheng Liu, Chengjian Zhang, Xing-Hong Zhang
Posted
Oct 11, 2022
10.26434/chemrxiv-2022-xghzl
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Zhe Ji, Steven Boxer
Posted
Oct 11, 2022
10.26434/chemrxiv-2022-6sbvm
 
Category: Catalysis
,
Working Paper
, Title:

Metal surfaces catalyze polarization-dependent hydride transfer from H2

, Authors: Hai-Xu Wang, Wei Lun Toh, Bryan Y. Tang, Yogesh Surendranath
Posted
Oct 11, 2022
10.26434/chemrxiv-2022-rc0gg
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Mikinao Koishi, Kazuki Tomota, Masaaki Nakamoto, Hiroto Yoshida
Posted
Oct 11, 2022
10.26434/chemrxiv-2022-znpz2
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: Nozomu Suzuki
Posted
Oct 11, 2022
10.26434/chemrxiv-2022-6ppkj-v3
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Etienne Crochet, Lucile Anthore-Dalion, Thibault Cantat
Posted
Oct 11, 2022
10.26434/chemrxiv-2022-c497b-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Predictive Modeling of PROTAC Cell Permeability with Machine Learning

, Authors: Vasanthanathan Poongavanam, Florian Kölling, Anja Giese, Andreas H Göller, Lutz Lehmann, Daniel Meibom, Jan Kihlberg
Posted
Oct 11, 2022
10.26434/chemrxiv-2022-jmx90
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Charlotte Titeca, Frank De Proft, Thomas-Christian Jagau
Posted
Oct 11, 2022
10.26434/chemrxiv-2022-8vc4m
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Naoya Kumagai, Wei Xu, Yuuya Nagata
Posted
Oct 11, 2022
10.26434/chemrxiv-2022-6v05x-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification of macrocyclic peptides which allosterically activate bacterial cylindrical proteases

, Authors: Raoul Walther, Linda M. Westermann, Sophie E. Jackson, Heike Brötz-Oesterhelt, David R. Spring
Posted
Oct 11, 2022
10.26434/chemrxiv-2022-hqv53
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: An Su, Chengwei Zhang, Yuanbin She, Yun-Fang Yang
Posted
Oct 11, 2022
10.26434/chemrxiv-2022-sq6dg-v2
 
Category: Materials Science
,
Working Paper
, Title:

Mechanics of lithium metal at the nanoscale

, Authors: Jack Aspinall, David Armstrong, Mauro Pasta
Posted
Oct 11, 2022
10.26434/chemrxiv-2022-drhkn-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Sean Fayfar, Guiqiu Zheng, Dave Sprouster, Matthew Marshall, Eli Stavitski, Denis Leshchev, Boris Khaykovich
Posted
Oct 11, 2022
10.26434/chemrxiv-2022-3nspm
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Shreyas Pathreeker, Ian D. Hosein
Posted
Oct 11, 2022
10.26434/chemrxiv-2022-pxr96
 
Category: Catalysis
,
Review
, Title:

The art of compartment design for organometallic catalysis

, Authors: Ashton Davis, Chong Liu, Paula Diaconescu
Posted
Oct 11, 2022
10.26434/chemrxiv-2022-ng4g9
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Xingpin Li, Xiangyu Jia, Amiel Paz, Yuquan Cao, William Glover
Posted
Oct 11, 2022
10.26434/chemrxiv-2022-qmhlj-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Ehsan Hamzehpoor, Cory Ruchlin, Yuze Tao, Cheng-Hao Liu, Hatem M. Titi, Dmytro F. Perepichka
Posted
Oct 11, 2022
10.26434/chemrxiv-2022-sdl6g
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Ziyong Wang, Walid Lamine, Karinne Miqueu, Shih-Yuan Liu
Posted
Oct 11, 2022
10.26434/chemrxiv-2022-g3qng
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Michael Toriyama, Jiaxing Qu, Lidia C. Gomes, Elif Ertekin
Posted
Oct 11, 2022
10.26434/chemrxiv-2022-x2tbf
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Analytical Chemistry
,
Review
, Title:

Research progress of electrospray ion source principle

, Authors: jiehong luo
Posted
Oct 12, 2022
10.26434/chemrxiv-2022-hcvn0-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Rebecca Cain, Ian Webb
Posted
Oct 12, 2022
10.26434/chemrxiv-2022-w08rh
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Juner Zhang, Ailiena Maggiolo, Edwin Alfonzo, Runze Mao, Nicholas Porter, Nayla Abney, Frances Arnold
Posted
Oct 12, 2022
10.26434/chemrxiv-2022-z6pkw
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Zhi-Xiang Yu, Lu-Ning Wang, Zhiqiang Huang
Posted
Oct 12, 2022
10.26434/chemrxiv-2022-lxlfz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Garrette Pauley Paran, Cansu Utku, Thomas-Christian Jagau
Posted
Oct 12, 2022
10.26434/chemrxiv-2022-jrpdx
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Chemical Engineering and Industrial Chemistry
,
Review
, Title:

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

, Authors: 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
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Xiaohua Fu, Xue Zhang, Chen Qian, Zhimin Ma, Zewei Li, Hong Jiang, Zhiyong Ma
Posted
Oct 12, 2022
10.26434/chemrxiv-2022-dd7pv
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Paul Clabaut, Matthieu Beisert, Carine Michel, Stephan Steinmann
Posted
Oct 12, 2022
10.26434/chemrxiv-2022-s1s9x-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Physical Chemistry
,
Working Paper
, Title:

Enhanced Sampling Aided Design of Molecular Photoswitches

, Authors: Umberto Raucci, David M. Sanchez, Todd J. Martinez, Michele Parrinello
Posted
Oct 12, 2022
10.26434/chemrxiv-2022-m26hg-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Shortwave infrared fluorofluorophores for multicolor in vivo imaging

, Authors: 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
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

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

, Authors: Laura Chimiak, John Eiler
Posted
Oct 12, 2022
10.26434/chemrxiv-2022-3kzsz
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Trinidad Novoa, Julia Contreras-Garcia, Patrick Chaquin
Posted
Oct 12, 2022
10.26434/chemrxiv-2022-4g4zf
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Stretching Peptides

, Authors: 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
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

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

, Authors: Motohiro Sonoda, Yusuke Mimura, Shizuki Noda, Atsushi Okazawa
Posted
Oct 12, 2022
10.26434/chemrxiv-2022-7qm8l
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Relativistic Particle Model of the H-Atom

, Authors: Dave Dunstan
Posted
Oct 12, 2022
10.26434/chemrxiv-2022-x06z6-v3
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Xina Wang, Julia Vu, Charissa Luk, Edward Njoo
Posted
Oct 12, 2022
10.26434/chemrxiv-2022-9213j
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Mohamed Abd Elaleem
Posted
Oct 13, 2022
10.26434/chemrxiv-2022-090pf-v2
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Plant Terpenoid Permeability through Biological Membranes Explored via Molecular Simulations

, Authors: Saad Raza, Mykayla Miller, Björn Hamberger, Josh Vermaas
Posted
Oct 13, 2022
10.26434/chemrxiv-2022-qcg0x
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: João Simões, Georges Wagnières, Sophia Sarpaki, Vincent Sol, Bruno Therrien
Posted
Oct 13, 2022
10.26434/chemrxiv-2022-9ghwv
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Emily Brooks, Khalil Hussain, Khushboo Kotecha, Aya Abdalla, Bhavik Patel
Posted
Oct 13, 2022
10.26434/chemrxiv-2022-m1wz3
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Constanze Sydow, Fabian Sauer, Alexander F. Siegle, Oliver Trapp
Posted
Oct 13, 2022
10.26434/chemrxiv-2022-gr80t-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Supermolecular Ferroelectric Nematic Materials

, Authors: Richard Mandle
Posted
Oct 13, 2022
10.26434/chemrxiv-2022-7pk00
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

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

, Authors: Felix Krämer, Jan Paradies, Israel Fernández, Frank Breher
Posted
Oct 13, 2022
10.26434/chemrxiv-2022-d37lg
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Alexander Amatuni, Anton Shuster, Daniel Abegg, Alexander Adibekian, Hans Renata
Posted
Oct 13, 2022
10.26434/chemrxiv-2022-n9lzd
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Junya Hoshiyama, Yuga Okada, Seojung Cho, Ryosuke Ueki, Shinsuke Sando
Posted
Oct 13, 2022
10.26434/chemrxiv-2022-dhdr8
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Karthik Iyer, Chandler Nelson, Bruce Lipshutz
Posted
Oct 13, 2022
10.26434/chemrxiv-2022-c3013
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Sudeep Sarkar, Marcin Kalek
Posted
Oct 13, 2022
10.26434/chemrxiv-2022-v1zwx
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: Sahand Adibnia, Kevin George
Posted
Oct 13, 2022
10.26434/chemrxiv-2022-bwvzj
 
Category: Catalysis
,
Working Paper
, Title:

A comparison of photodeposited RuOx for alkaline water electrolysis

, Authors: Katelynn Daly, Santiago Jimenez-Villegas, Benjamin Godwin, Martin Schoen, Oliver Calderon, Ning Chen, Simon Trudel
Posted
Oct 13, 2022
10.26434/chemrxiv-2022-bs6ds
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Anthony Sica, Timothy Atallah, Justin Caram
Posted
Oct 13, 2022
10.26434/chemrxiv-2021-g7hmw-v2
 
Category: Chemical Education
,
Working Paper
, Title:

“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

, Authors: Jacky M. Deng, Alison B. Flynn
Posted
Oct 13, 2022
10.26434/chemrxiv-2022-bj261
 
Category: Catalysis
,
Working Paper
, Title:

Promoter-poison partnership protects platinum performance in coked cluster catalysts

, Authors: 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
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Patricia Poths, Zixiang Hong, Guangjing Li, Scott L. Anderson, Anastassia N. Alexandrova
Posted
Oct 13, 2022
10.26434/chemrxiv-2022-dlthj
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Efrey Noten, Cody Ng, Robert Wolesensky, Corey Stephenson
Posted
Oct 13, 2022
10.26434/chemrxiv-2022-28crb
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Guotai Li, YuCheng Wan, Reece Lewis, Bowen Fan, Rienk Eelkema
Posted
Oct 13, 2022
10.26434/chemrxiv-2022-vz1fz
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Sven Rogge, Sander Borgmans, Veronique Van Speybroeck
Posted
Oct 13, 2022
10.26434/chemrxiv-2022-71tr5
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Jonas Dittrich, Fabian Kolodzy, Alexander Töpel, Andrij Pich, Holger Gohlke
Posted
Oct 13, 2022
10.26434/chemrxiv-2022-sgbx9-v2
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Christopher Leist, Meng He, Xue Liu, Ute Kaiser, Haoyuan Qi
Posted
Oct 13, 2022
10.26434/chemrxiv-2022-fn5z0
 
Category: Materials Chemistry
,
Working Paper
, Title:

Extraction and purification of a phycocolloid from Chaetomorpha aerea

, Authors: Dennis Niedrist, Aurelie Rousset, Ronan Pierre, Niklas Papenkordt, V. Prasad Shastri, Aurelien Forget
Posted
Oct 13, 2022
10.26434/chemrxiv-2022-vb9bk-v2
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Energy
,
Working Paper
, Title:

High-voltage supercapacitive swing adsorption of carbon dioxide

, Authors: Muhammad Bilal, Jiajie Li, Hao Guo, Kai Landskron
Posted
Oct 13, 2022
10.26434/chemrxiv-2022-98nn4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Giovanni Li Manni, Daniel Kats, Niklas Liebermann
Posted
Oct 14, 2022
10.26434/chemrxiv-2022-rfmhk-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Himaghna Bhattacharjee, Jackson Burns, Dionisios Vlachos
Posted
Oct 14, 2022
10.26434/chemrxiv-2022-nw6f5-v5
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Yuhua Jiang, Dibyendu Mondal, Jared Lewis
Posted
Oct 14, 2022
10.26434/chemrxiv-2022-61360-v3
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Physical Chemistry
,
Working Paper
, Title:

Revealing Carbon Capture Chemistry with 17-Oxygen NMR Spectroscopy

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Sandeep Vemula, Dinesh Kumar, Gregory Cook
Posted
Oct 14, 2022
10.26434/chemrxiv-2022-hmhrz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Vito Federico Palmisano, Shirin Faraji, Juan Jose Nogueira
Posted
Oct 14, 2022
10.26434/chemrxiv-2022-gkwnf
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Polymer Science
,
Working Paper
, Title:

Improved Characterization of Polyoxazolidinones by Incorporating Solubilizing Side Chains

, Authors: Allison Wong, Melissa Barrera, Arpan Pal, Jessica Lamb
Posted
Oct 14, 2022
10.26434/chemrxiv-2022-1crdw
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Catalysis
,
Review
, Title:

Tuning reactivity through modifications of organometallic complexes on an electrode surface

, Authors: Yi Shen, Yu Mu, Dunwei Wang, Chong Liu, Paula Diaconescu
Posted
Oct 14, 2022
10.26434/chemrxiv-2022-pfqrp
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Yuval Rahav, Shinaj Rajagopalan, Or Dishi, Benny Bogoslavsky, Ori Gidron
Posted
Oct 14, 2022
10.26434/chemrxiv-2022-vwm3t
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Sheba Ann Babu, Sunil Varughese, Jomon Mathew, Jubi John
Posted
Oct 14, 2022
10.26434/chemrxiv-2022-2pl58
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: Mao Kikuchi, Nozomi Saito, Mizuki Ohke, Shotaro Nishitsuji, Shusaku Nagano, Jun Matsui
Posted
Oct 14, 2022
10.26434/chemrxiv-2022-pmstk
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Cedric Hervieu, Mariia S. Kirillova, Yawen Hu, Sergio Cuesta-Galisteo, Estíbaliz Merino, Cristina Nevado
Posted
Oct 14, 2022
10.26434/chemrxiv-2022-jvxj1
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Sourav Paul, Sougata Sarkar, Ashadul Adalder, Samadhan Kapse, Ranjit Thapa, Uttam Kumar Ghorai
Posted
Oct 14, 2022
10.26434/chemrxiv-2022-q8fq3
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: Larissa Keßler, Zeynab Mirzaei, Juliane C. Kade, Robert Luxenhofer
Posted
Oct 17, 2022
10.26434/chemrxiv-2022-m7750
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Karnjit Parmar, Christa Blaquiere, Brianna Lukan, Sydnie Gengler, Michel Gravel
Posted
Oct 17, 2022
10.26434/chemrxiv-2022-zhvtf
 
Category: Materials Science
,
Working Paper
, Title:

Deterministic Quantum Light Arrays from Giant Silica-Shelled Quantum Dots

, Authors: 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
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Fangning Ren, Fang Liu
Posted
Oct 17, 2022
10.26434/chemrxiv-2022-w3t9p-v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Nicolaj Kofod, Thomas Just Sørensen
Posted
Oct 17, 2022
10.26434/chemrxiv-2022-hjx8v
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Aseem Rajan Kshirsagar, Roberta Poloni
Posted
Oct 17, 2022
10.26434/chemrxiv-2022-18bff
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Kateryna Goloviznina, Mathieu Salanne
Posted
Oct 17, 2022
10.26434/chemrxiv-2022-cd8xm
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Robert Raddi, Yunhui Ge, Vincent Voelz
Posted
Oct 17, 2022
10.26434/chemrxiv-2022-1b24c
 
Category: Physical Chemistry
,
Review
, Title:

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

, Authors: Yangyi Lu, Ruoqi Zhao, Jun Zhang, Meiyi Liu, Jiali Gao
Posted
Oct 17, 2022
10.26434/chemrxiv-2022-dzn5h-v2
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Igor Kaltashov, Kenyon Kowalski, Ryan Sullivan, Alyssa Marsico, Nicholas DeGraan-Weber
Posted
Oct 17, 2022
10.26434/chemrxiv-2022-tzmt9
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

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

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Xinkun Ren, Bo M. Couture, Ningyu Liu, Manjinder S. Lall, Jeffrey T. Kohrt, Rudi Fasan
Posted
Oct 17, 2022
10.26434/chemrxiv-2022-pn7rj
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Ritambhara Dash, Pravanshu Mohanta, Arnab Bhattacharyya
Posted
Oct 17, 2022
10.26434/chemrxiv-2022-7123z
 
Category: Materials Science
,
Review
, Title:

Bioceramics for medical applications: a computational view

, Authors: 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
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Saikiran Kotaru, Pavel Pokhilko, Anna Krylov
Posted
Oct 17, 2022
10.26434/chemrxiv-2022-jktk8
 
Category: Materials Science
,
Working Paper
, Title:

Modular mixing in plasmonic metal oxide nanocrystal gels with thermoreversible links

, Authors: 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
 
Category: Physical Chemistry
,
Working Paper
, Title:

Electric fields drive bond homolysis

, Authors: 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
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Adolfo I. B. Romo, Md Sazzad Hossain, Toby J. Woods, Joaquin Rodriguez-Lopez
Posted
Oct 17, 2022
10.26434/chemrxiv-2022-0l7qf
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Classification of Cannabinoid Spectra Using Machine Learning

, Authors: Narayan Kabra, Gianluca Serra, Miguel Lozano, Matteo Tommasini, Karthik Sankaranarayanan, Nisha Rani Agarwal
Posted
Oct 17, 2022
10.26434/chemrxiv-2022-9zhk2
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Julian Spils, Thomas Wirth, Boris J. Nachtsheim
Posted
Oct 17, 2022
10.26434/chemrxiv-2022-9q4px
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Wojciech P. Lipiński, Johannes Zehnder, Manzar Abbas, Peter Güntert, Evan Spruijt, Thomas Wiegand
Posted
Oct 17, 2022
10.26434/chemrxiv-2022-6tz18
 
Category: Catalysis
,
Working Paper
, Title:

Why are Aromatic Additives Effective in Asymmetric Organocatalysis?

, Authors: Subhrashis Banerjee, Kumar Vanka
Posted
Oct 18, 2022
10.26434/chemrxiv-2022-g40k5
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Sachin ., Biplob Kumar Pramanik, Harshit Gupta, Shrawan Kumar, Jai Shankar Tawale, Kalpit Shah, Nahar Singh
Posted
Oct 18, 2022
10.26434/chemrxiv-2022-8m2z7
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Edgar López-López, José L. Medina-Franco
Posted
Oct 18, 2022
10.26434/chemrxiv-2022-nk4vf
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Vinícius Wilian Cruzeiro, Yuanheng Wang, Elisa Pieri, Edward Hohenstein, Todd Martínez
Posted
Oct 18, 2022
10.26434/chemrxiv-2022-0xnn3
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Qi Li, Zhen Wang, Vy Dong, Xiao-Hui Yang
Posted
Oct 18, 2022
10.26434/chemrxiv-2022-h9x2q
 
Category: Catalysis
,
Working Paper
, Title:

Observation of asymmetric oxidation catalysis with B20 chiral crystals

, Authors: 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
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Covalent Protein Inhibitors via Tyrosine Conjugation with Cyclic Imine Mannich Electrophiles

, Authors: Sijie Wang, Marco Hadisurya, W. Andy Tao, Emily Dykhuizen, Casey Krusemark
Posted
Oct 18, 2022
10.26434/chemrxiv-2022-tvgn1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Ali Hashemi, Sana Bougueroua, Marie-Pierre Gaigeot, Evgeny Pidko
Posted
Oct 18, 2022
10.26434/chemrxiv-2022-x468n-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Terrance Hadlington, Philip Keil, Ademola Soyemi, Kilian Weisser, Christian Limberg, Tibor Szilvasi
Posted
Oct 18, 2022
10.26434/chemrxiv-2022-7cztk
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Kyosuke Tanaka, Ryosuke Oketani, Takeshi Terada, Philippe Leproux, Yuki Morono, Hideaki Kano
Posted
Oct 18, 2022
10.26434/chemrxiv-2022-hphtg
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Andrea Vopálenská, Vojtěch Dočekal, Simona Petrželová, Ivana Císařová, Jan Veselý
Posted
Oct 18, 2022
10.26434/chemrxiv-2022-35338
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Optimal bond-constraint topology for molecular dynamics simulations of cholesterol

, Authors: Balázs Fábián, Sebastian Thallmair, Gerhard Hummer
Posted
Oct 18, 2022
10.26434/chemrxiv-2022-t41rx
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: Victor Nazarychev, Artyom Glova, Sergey Larin, Alexey Lyulin, Sergey Lyulin, Andrey Gurtovenko
Posted
Oct 18, 2022
10.26434/chemrxiv-2022-jcxmz
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Norman Zhao, McKenna Goetz, Joseph Schneider, John Anderson
Posted
Oct 18, 2022
10.26434/chemrxiv-2022-7fkj9
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Rumintha Thavarajah, Matthew Penny, Ryo Torii, Stephen Hilton
Posted
Oct 18, 2022
10.26434/chemrxiv-2022-vtdr5
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

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

, Authors: David Tresp, Hagen Neugebauer, Stefan Grimme, Andreas Hansen, Demyan Prokopchuk
Posted
Oct 18, 2022
10.26434/chemrxiv-2022-rmtbp-v2
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

Machine Learning Identification of Active Sites in Graphite-Conjugated Catalysts

, Authors: Kunal Lodaya, Nathan Ricke, Kelly Chen, Troy Van Voorhis
Posted
Oct 18, 2022
10.26434/chemrxiv-2022-c585m
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: Robert Reischke
Posted
Oct 18, 2022
10.26434/chemrxiv-2022-dhcdh
 
Category: Catalysis
,
Working Paper
, Title:

Correlations between experiments and simulations for formic acid oxidation

, Authors: 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
 
Category: Physical Chemistry
,
Working Paper
, Title:

Thermally Accessible Prebiotic Pathways for Forming RNA and Protein Precursors

, Authors: Qiyuan Zhao, Sanjay Garimella, Brett Savoie
Posted
Oct 18, 2022
10.26434/chemrxiv-2022-mw3gb
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: Jun Huang, Lexi Knight, Jennifer Laaser
Posted
Oct 18, 2022
10.26434/chemrxiv-2022-g13t8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: You Li, Yu Zhai, Hui Li
Posted
Oct 19, 2022
10.26434/chemrxiv-2022-fdh5d
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Paul Soto, Mila Sirinelli-Kojadinovic, Maximilien Rouzaud, Damien Faivre
Posted
Oct 19, 2022
10.26434/chemrxiv-2022-dtb1t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Ronit Sarangi, Kaushik Nanda, Anna I. Krylov
Posted
Oct 19, 2022
10.26434/chemrxiv-2022-754cx-v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Redox-active Manganate(0) Dicarbene Metalloradical

, Authors: Ageliki Karagiannis, Alexei Tyryshkin, Roger Lalancette, Denis Spasyuk, Asmaa Washington, Demyan Prokopchuk
Posted
Oct 19, 2022
10.26434/chemrxiv-2022-9tb5p-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Disentangling global and local ring currents

, Authors: David Bradley, Michael Jirásek, Harry Anderson, Martin Peeks
Posted
Oct 19, 2022
10.26434/chemrxiv-2022-0dznf
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

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

, Authors: Shubin Liu, Chunying Rong, Dongbo Zhao, Xin He
Posted
Oct 19, 2022
10.26434/chemrxiv-2022-knpb0
 
Category: Chemical Education
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Organic Chemistry
,