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2025
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Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Allosteric Regulation of SARS-CoV-2 Spike Protein Revealed by Contrastive Machine Learning

, Authors: Yong Wei, Amy Chen, Yuewei Lin, Tao Wei, Baofu Qiao
Version undefined posted 02 January 2023
Posted
Jan 02, 2023
10.26434/chemrxiv-2023-clz1b
 
Category: Chemical Education
,
Working Paper
, Title:

Adaptation of Chiral GC into existing undergraduate labs to improve student appreciation of stereochemistry

, Authors: Nicholas Griffin, Marshall Ritchie, Tyler Lynn, Kate Dear, Tyler Deutsch, Leigha Dillard, Barnabas Otoo
Version undefined posted 02 January 2023
Posted
Jan 02, 2023
10.26434/chemrxiv-2022-q0djp-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Solvent-modulated Binding Selectivity of Reaction Substrates to Onium-based Sigma-Hole Donors

, Authors: Alexandra A. Sysoeva, Alexander S. Novikov, Mikhail V. Il'in, Dmitrii S. Bolotin
Version undefined posted 02 January 2023
Posted
Jan 02, 2023
10.26434/chemrxiv-2022-26vdk-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Auger spectrum of benzene

, Authors: Nayanthara Karippara Jayadev, Anthuan Ferino-Perez, Florian Matz, Anna I. Krylov, Thomas-C Jagau
Version undefined posted 02 January 2023
Posted
Jan 02, 2023
10.26434/chemrxiv-2023-hwghg
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Data-Driven Many-Body Potentials from Density Functional Theory for Aqueous Phase Chemistry

, Authors: Etienne Palos, Saswata Dasgupta, Eleftherios Lambros, Francesco Paesani
Version undefined posted 02 January 2023
Posted
Jan 02, 2023
10.26434/chemrxiv-2022-kn6ff-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Folding double-stranded DNA into designed shapes with triplex-forming oligonucleotides

, Authors: Cindy Ng, Anirban Samanta, Ole Aalund Mandrup, Emily Tsang, Sarah Youssef, Lasse Hyldgaard Klausen, Mingdong Dong, Minke Anne Door Nijenhuis, Kurt Vesterager Gothelf
Version undefined posted 02 January 2023
Posted
Jan 02, 2023
10.26434/chemrxiv-2022-rt0tw-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Slater transition methods for core-level electron binding energies

, Authors: Subrata Jana, John Herbert
Version undefined posted 02 January 2023
Posted
Jan 02, 2023
10.26434/chemrxiv-2022-26m1p-v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

NMR Investigation of Water in Salt Crusts: Insights from Experiments and Molecular Simulations

, Authors: Simon Gravelle, Sabina Haber-Pohlmeier, Carlos Mattea, Siegfried Stapf, Christian Holm, Alexander Schlaich
Version undefined posted 02 January 2023
Posted
Jan 02, 2023
10.26434/chemrxiv-2023-6dml7
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Magnetic Interactions in a [Co(II)3Er(III)(OR)4] Model Cubane Through Forefront Multiconfigurational Methods

, Authors: Ruocheng Han, Sandra Luber, Giovanni Li Manni
Version undefined posted 03 January 2023
Posted
Jan 03, 2023
10.26434/chemrxiv-2023-xd0wv
 
Category: Physical Chemistry
,
Working Paper
, Title:

KIF – Key Interactions Finder: A Program to Identify the Key Molecular Interactions that Regulate Protein Conformational Changes

, Authors: Rory M. Crean, Joanna S. G. Slusky, Peter M. Kasson, Shina Caroline Lynn Kamerlin
Version undefined posted 03 January 2023
Posted
Jan 03, 2023
10.26434/chemrxiv-2023-d0h8h
 
Category: Materials Chemistry
,
Working Paper
, Title:

Unraveling the Mechanism of Phase Transformation and Structural Evolution in Si Anode with Deep-Potential Molecular Dynamics

, Authors: Fangjia Fu, Xiaoxu Wang, Linfeng Zhang, Yifang Yang, Jianhui Chen, Bo Xu, Chuying Ouyang, Shenzhen Xu, Fu-Zhi Dai, Weinan E
Version undefined posted 03 January 2023
Posted
Jan 03, 2023
10.26434/chemrxiv-2023-nfmhr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Electron and Ion Transport in Semi-Dilute Conjugated Polyelectrolytes: View from a Quantum-Mechanically Informed Coarse-Grained Model

, Authors: David Friday, Nicholas Jackson
Version undefined posted 03 January 2023
Posted
Jan 03, 2023
10.26434/chemrxiv-2023-1pm15
 
Category: Materials Science
,
Working Paper
, Title:

Machine learning descriptors in materials chemistry: prediction and experimental validation synthesis of novel intermetallic UCd3

, Authors: Sangjoon Lee, Clio Chen, Griheydi Garcia, Anton Oliynyk
Version undefined posted 03 January 2023
Posted
Jan 03, 2023
10.26434/chemrxiv-2023-0nlzl
 
Category: Catalysis
,
Working Paper
, Title:

Ti-modified imogolite nanotubes: highly photoactive nanoreactors for H2 production

, Authors: Pablo Jimenéz-Calvo, Anna Sobolewska, Mark Isaacs, Yu Zhang, Amélie Leforestier, Jéril Degrouard, Stéphan Rouzière, Claire Goldmann, Delphine Vantelon, Pascale Launois, Mohamed Nawfal Ghazzal, Erwan Paineau
Version undefined posted 03 January 2023
Posted
Jan 03, 2023
10.26434/chemrxiv-2023-qcxsh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational Criteria for Hydrogen Evolution Activity on Ligand-protected Au25-based Nanoclusters

, Authors: Omar Lopez-Estrada, Nisha Mammen, Laura Laverdure, Marko Melander, Hannu Häkkinen, Karoliina Honkala
Version undefined posted 03 January 2023
Posted
Jan 03, 2023
10.26434/chemrxiv-2023-6zm7w
 
Category: Catalysis
,
Working Paper
, Title:

Design and Diagnosis of high-performance CO2-to-CO electrolyzer cells

, Authors: Sven Brückner, Quanchen Feng, Wen Ju, Daniela Galliani, Anna Testolin, Malte Klingenhof, Sebastian Ott, Peter Strasser
Version undefined posted 04 January 2023
Posted
Jan 04, 2023
10.26434/chemrxiv-2023-z6v6m
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

The Magic of Triisopropyl-1,4,7-Triazacyclononane: Probing the Role of Ni(III) and Ni(I) Centers in Cross-Coupling Catalysis

, Authors: Leonel Griego, Ju Byeong Chae, Liviu Mirica
Version undefined posted 04 January 2023
Posted
Jan 04, 2023
10.26434/chemrxiv-2023-fpf1n
 
Category: Materials Chemistry
,
Working Paper
, Title:

Computational workflows for novel materials: Case study for lanthanide manganese perovskites

, Authors: Peter Kraus, Paolo Raiteri, Julian D. Gale
Version undefined posted 04 January 2023
Posted
Jan 04, 2023
10.26434/chemrxiv-2023-tjt21
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Comment on ”Crystallographic and theoretical study of the atypical distorted octahedral geometry of the metal chromophore of zinc(II) bis((1R,2R)-1,2-diaminocyclohexane) dinitrate”

, Authors: Martin Lutz
Version undefined posted 04 January 2023
Posted
Jan 04, 2023
10.26434/chemrxiv-2023-psvdz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Structure and thermodynamics of water adsorption in NU- 1500-Cr

, Authors: Ching-Hwa Ho, Mason L. Valentine, Zhijie Chen, Haomiao Xie, Omar K. Farha, Wei Xiong, Francesco Paesani
Version undefined posted 04 January 2023
Posted
Jan 04, 2023
10.26434/chemrxiv-2023-tg7fs
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Formation and structures of palladium-cyanomethyl complexes generated under unexpectedly mild conditions: quantifying the acidification of acetonitrile coordinated to a palladium center

, Authors: Nicholas Garcia, Bianca Catungal, Christopher Zall
Version undefined posted 04 January 2023
Posted
Jan 04, 2023
10.26434/chemrxiv-2023-zljjp
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Diagnosis of Viral Infections: A Review of the Current Assays and the Prediction of the Future

, Authors: Sanghyuk Ko
Version undefined posted 04 January 2023
Posted
Jan 04, 2023
10.26434/chemrxiv-2023-57g3f
 
Category: Catalysis
,
Working Paper
, Title:

Copper-Catalyzed Decarboxylative Elimination of Carboxylic Acids to Styrenes

, Authors: Michael Stanton, Jessica Hoover
Version undefined posted 04 January 2023
Posted
Jan 04, 2023
10.26434/chemrxiv-2022-lxc1v-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Deuterodehalogenation Under Net Reductive or Redox-Neutral Conditions Enabled by Paired Electrolysis

, Authors: Devin Wood, Song Lin
Version undefined posted 04 January 2023
Posted
Jan 04, 2023
10.26434/chemrxiv-2023-2xfjs
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Phase-field modelling for atoms

, Authors: Kairi Masuda
Version undefined posted 04 January 2023
Posted
Jan 04, 2023
10.26434/chemrxiv-2023-sqrq7
 
Category: Organic Chemistry
,
Working Paper
, Title:

Axially Chiral Cannabinoids: Design, Synthesis, and Cannabinoid Receptor Affinity

, Authors: Sara Kearney, Anghelo Gangano, Primali Navaratne, Daniel Barrus, Kyle Rehrauer, Terry-Elinor Reid, Adrian Roitberg, Ion Ghiviriga, Christopher Cunningham, Thomas Gamage, Alexander Grenning
Version undefined posted 04 January 2023
Posted
Jan 04, 2023
10.26434/chemrxiv-2023-k24c1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis of Tetrodotoxin and 9-epiTetrodotoxin

, Authors: Peihao chen, Jing Wang, Yan Wang, Yuze Sun, Songlin Bai, Qingcui Wu, Shuangfeng Zhang, Xinyu Cheng, Peng Cao, Xiangbing Qi
Version undefined posted 04 January 2023
Posted
Jan 04, 2023
10.26434/chemrxiv-2023-76wll-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Expanded [2,1][n]Carbohelicenes with 15- and 17-Benzene Rings

, Authors: Michihisa Toya, Takuya Omine, Fumitaka Ishiwari, Akinori Saeki, Hideto Ito, Kenichiro Itami
Version undefined posted 04 January 2023
Posted
Jan 04, 2023
10.26434/chemrxiv-2023-k9pzj
 
Category: Nanoscience
,
Working Paper
, Title:

The effect of solvent on convectively‑driven silica particle assembly: Decoupling surface tension, viscosity, and evaporation rate

, Authors: Lucien Roach, David Gonzalez‑Rodriguez, Jie Gao, Eric Laurichesse, Alexander Castro‑Grijalba, Reiko Oda, Véronique Schmitt, Emilie Pouget, Mona Tréguer‑Delapierre, Glenna L. Drisko
Version undefined posted 04 January 2023
Posted
Jan 04, 2023
10.26434/chemrxiv-2023-03j7v
 
Category: Organic Chemistry
,
Working Paper
, Title:

[2]Rotaxanes featuring minimal helical axles

, Authors: Jorge Meijide Suárez, Vicente Martí-Centelles, Arnaud Tron, Thierry Buffeteau, Stéphane Massip, Céline Olivier, Isabelle Pianet, Cybille Rossy, Jean-Marc Vincent, Nathan McClenaghan
Version undefined posted 04 January 2023
Posted
Jan 04, 2023
10.26434/chemrxiv-2023-bx3n3
 
Category: Polymer Science
,
Working Paper
, Title:

Back-to-cyclic-monomers: chemical recycling of silicone wastes using a [polydentate ligand-potassium silanolate] complex

, Authors: Nam Duc VU, Aurélie BOULEGUE-MONDIERE, Nicolas DURAND, Jean RAYNAUD, Vincent MONTEIL
Version undefined posted 04 January 2023
Posted
Jan 04, 2023
10.26434/chemrxiv-2023-5pqcd
 
Category: Catalysis
,
Working Paper
, Title:

The Enantioselective TCDC approach in Au(I)-Catalysis: Insights into the Reactions between 2-Alkynyl Ketones and Naphthols

, Authors: Yunliang Yu, Nazarii Sabat, Meriem Daghmoum, Zhenhao Zhang, Pascal Retailleau, Gilles Frison, Angela Marinetti, Xavier GUINCHARD
Version undefined posted 04 January 2023
Posted
Jan 04, 2023
10.26434/chemrxiv-2023-s8hq5
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Surface hopping modeling of charge and energy transfer in complex environments

, Authors: Josene M. Toldo, Mariana Telles do Casal, Elizete Ventura, Silmar Andrade do Monte, Mario Barbatti
Version undefined posted 04 January 2023
Posted
Jan 04, 2023
10.26434/chemrxiv-2023-fzzk1
 
Category: Catalysis
,
Working Paper
, Title:

Beyond reduction cocatalysts: critical role of metal cocatalysts in photocatalytic oxidation of methane with water

, Authors: Hikaru Saito, Hiromasa Sato, Taisuke Higashi, Toshiki Sugimoto
Version undefined posted 04 January 2023
Posted
Jan 04, 2023
10.26434/chemrxiv-2023-632qh
 
Category: Catalysis
,
Working Paper
, Title:

Electrochemical Synthesis of Urea: Co-reduction of Nitric Oxide and Carbon Monoxide

, Authors: Hao Wan, Xingli Wang, Lei Tan, Michael Filippi, Peter Strasser, Jan Rossmeisl, Alexander Bagger
Version undefined posted 04 January 2023
Posted
Jan 04, 2023
10.26434/chemrxiv-2022-dqnwf-v4
 
Category: Energy
,
Working Paper
, Title:

Colloidal black gold with broadband absorption for plasmon-assisted crosslinking of thiolated diazonium compound

, Authors: Radwan M. Sarhan, Sergio Kogikoski Jr, Robin M. Schürmann, Yuhang Zhao, Andreas Krause, Bernd Schmidt, Ilko Bald, Yan Lu
Version undefined posted 04 January 2023
Posted
Jan 04, 2023
10.26434/chemrxiv-2022-mscd9-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Unravel the tangle: atomistic insight into ultrahigh curcumin-loaded poly(2-oxazoline) and poly(2-oxazine)-based micelles

, Authors: Josef Kehrein, Ekinsu Gürsöz, Robert Luxenhofer, Alex Bunker
Version undefined posted 04 January 2023
Posted
Jan 04, 2023
10.26434/chemrxiv-2023-c9j4p
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Blue light-activatable DNA for remote controlled logic gates in synthetic cells

, Authors: Denis Hartmann, Razia Chowdhry, Jefferson Smith, Michael Booth
Version undefined posted 04 January 2023
Posted
Jan 04, 2023
10.26434/chemrxiv-2022-p8xgb-v2
 
Category: Catalysis
,
Working Paper
, Title:

Experimental and computational studies of the production of 1,3-butadiene from 2,3-butanediol using SiO2-supported H3PO4 derivatives

, Authors: Juan Vicente Alegre Requena, Glenn R. Hafenstine, Xiangchen Huo, Yanfei Guan, Jim Stunkel, Frederick G. Baddour, Kinga A. Unocic, Bruno C. Klein, Ryan E. Davis, Robert S. Paton, Derek R. Vardon, Seonah Kim
Version undefined posted 04 January 2023
Posted
Jan 04, 2023
10.26434/chemrxiv-2023-fd9kr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Spin-Orbit Coupling corrections for the GFN-xTB method

, Authors: Gautam Jha, Thomas Heine
Version undefined posted 04 January 2023
Posted
Jan 04, 2023
10.26434/chemrxiv-2023-k1l9h
 
Category: Energy
,
Working Paper
, Title:

Electrolytic seawater mineralization and how it ensures (net) carbon dioxide removal

, Authors: Erika La Plante, Xin Chen, Steven Bustillos, Arnaud Bouissonnie, Thomas Traynor, David Jassby, Lorenzo Corsini, Dante Simonetti, Gaurav Sant
Version undefined posted 05 January 2023
Posted
Jan 05, 2023
10.26434/chemrxiv-2023-v78q6
 
Category: Energy
,
Working Paper
, Title:

Light-driven (cross-)dimerization of terpenes as a route to renewable C15 – C30 crudes for fuel and lubricant oil applications

, Authors: Leandro Cid Gomes, Anup Rana, Mathias Berglund, Per Wiklund, Henrik Ottosson
Version undefined posted 05 January 2023
Posted
Jan 05, 2023
10.26434/chemrxiv-2022-r35np-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Chemoselective, oxidation-induced macrocyclization of tyrosine-containing peptides

, Authors: E. Dalles Keyes, Marcus C. Mifflin, Maxwell J. Austin, Brighton J. Alvey, Lotfa H. Lovely, Andriea Smith, Bethany A. Buck-Koehntop, Andrew G. Roberts
Version undefined posted 05 January 2023
Posted
Jan 05, 2023
10.26434/chemrxiv-2023-1646b-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Thermodynamics of Li+–Crown Ether Interactions in Aqueous Solvent

, Authors: Ramón González-Pérez, Stephen Adams, Alexander W. Dowling, William A. Phillip, Jonathan Whitmer
Version undefined posted 05 January 2023
Posted
Jan 05, 2023
10.26434/chemrxiv-2023-m0r2f
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Solvent-Free Synthesis of a new Perfluorinated MIL-53(Al) with a Genuine Temperature-Induced Breathing Effect

, Authors: Diletta Morelli Venturi, Virginia Guiotto, Roberto D'Amato, Lucia Calucci, Marco Taddei, Matteo Signorile, Valentina Crocellà, Ferdinando Costantino
Version undefined posted 05 January 2023
Posted
Jan 05, 2023
10.26434/chemrxiv-2022-9z0g6-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Competitive Aminal Formation during the Synthesis of a Highly Soluble, Isopropyl-Decorated Imine Porous Organic Cage

, Authors: Rachel Kearsey, Andrew Tarzia, Marc Little, Michael Brand, Rob Clowes, Kim Jelfs, Andrew Cooper, Rebecca Greenaway
Version undefined posted 05 January 2023
Posted
Jan 05, 2023
10.26434/chemrxiv-2023-cn4q1
 
Category: Materials Science
,
Working Paper
, Title:

Molecular design rules for imparting multiple damping modes in dynamic covalent polymer networks

, Authors: Laura E. Porath, Nabil Ramlawi, Junrou Huang, M.T. Hossain, Maryanne Derkaloustian, Randy Ewoldt, Christopher M. Evans
Version undefined posted 05 January 2023
Posted
Jan 05, 2023
10.26434/chemrxiv-2023-3sg08
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Process Development and Scale-Up of the SOS1 Inhibitor MRTX0902

, Authors: Thomas Scattolin, Joseph Lizza, Cheng-yi Chen
Version undefined posted 05 January 2023
Posted
Jan 05, 2023
10.26434/chemrxiv-2023-36l38
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and Reactivity of Dithienopyrazines

, Authors: Peter Baeuerle, Elena Mena-Osteritz, Franziska Kreuzer
Version undefined posted 05 January 2023
Posted
Jan 05, 2023
10.26434/chemrxiv-2023-4q5xv
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

MULTI-SEASON MOBILE MONITORING CAMPAIGN OF ON-ROAD AIR POLLUTION IN BENGALURU, INDIA: HIGH-RESOLUTION MAPPING AND ESTIMATION OF QUASI-EMISSION FACTORS

, Authors: Adithi Upadhya, Meenakshi Kushwaha, Pratyush Agrawal, Jonathan Gingrich, Jai Asundi, Sreekanth V, Julian Marshall, Joshua Apte
Version undefined posted 05 January 2023
Posted
Jan 05, 2023
10.26434/chemrxiv-2023-qq7ph
 
Category: Materials Chemistry
,
Working Paper
, Title:

Role of Chain Length on (CnH2n+1NH3)2PbX4 (n=6, 8, 10, 12, 14, 16; X=Br and I) 2D Metal Halide Perovskites Physical Properties and Hydrophobicity

, Authors: Lorenzo Malavasi, Camila Anelli, Rossella Chiara, Marta Morana, Andrea Listorti, Vincenza Armenise, Silvia Colella, Benedetta Albini, Pietro Galinetto, Paolo Quadrelli, Chiara Milanese, Barbara Vigani, Silvia Rossi, Maria Medina Llamas
Version undefined posted 05 January 2023
Posted
Jan 05, 2023
10.26434/chemrxiv-2023-cdr25
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Synergistic effects of marine pollutants and microplastics on the destabilization of lipid bilayers

, Authors: jean baptiste fleury, Vladimir A. Baulin
Version undefined posted 05 January 2023
Posted
Jan 05, 2023
10.26434/chemrxiv-2022-0r6qr-v2
 
Category: Catalysis
,
Working Paper
, Title:

Adsorption, activation, and conversion of carbon dioxide on small copper-tin nanoclusters

, Authors: Akshayini Muthuperiyanayagam, Ghulam Nabi Azeem, Aman -ur-Rehman, Devis Di Tommaso
Version undefined posted 05 January 2023
Posted
Jan 05, 2023
10.26434/chemrxiv-2022-2j73m-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Materials discovery for high-temperature, clean-energy applications using graph neural network models of vacancy defects and free-energy calculations

, Authors: Matthew Witman, Anuj Goyal, Tadashi Ogitsu, Anthony McDaniel, Stephan Lany
Version undefined posted 06 January 2023
Posted
Jan 06, 2023
10.26434/chemrxiv-2022-frcns-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

193 nm ultraviolet photodissociation for the characterization of singly charged proteoforms generated by MALDI

, Authors: Kevin Zemaitis, Mowei Zhou, William Kew, Ljiljana Paša-Tolić
Version undefined posted 06 January 2023
Posted
Jan 06, 2023
10.26434/chemrxiv-2022-rctz4-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

How to deal with future possible coronavirus: hints from the analysis of the interaction between potential inhibitors with 3C-Like protease via molecular docking

, Authors: Tao Meng, Yinong Qiu, Fangya Li, Jianyu Zhang
Version undefined posted 06 January 2023
Posted
Jan 06, 2023
10.26434/chemrxiv-2023-rst23
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Food Thermal Labels are a Source of Dietary Exposure to Bisphenol S and Other Color Developers

, Authors: Ziyun Xu, Lei Tian, Lan Liu, Cindy Gates Goodyer, Barbara Hales, Stephane Bayen
Version undefined posted 06 January 2023
Posted
Jan 06, 2023
10.26434/chemrxiv-2023-6mc4f
 
Category: Catalysis
,
Working Paper
, Title:

Linking Experimental and Ab-initio Thermochemistry of Adsorbates with a Generalized Thermochemical Hierarchy

, Authors: Bjarne Kreitz, Kento Abeywardane, C. Franklin Goldsmith
Version undefined posted 06 January 2023
Posted
Jan 06, 2023
10.26434/chemrxiv-2023-kfwd0
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Molecular Influences on the Quantification of Lewis Acidity with Phosphine Oxide Probes

, Authors: Riddhi Golwankar, Davis Curry, Cecilia Paranjothi, James Blakemore
Version undefined posted 06 January 2023
Posted
Jan 06, 2023
10.26434/chemrxiv-2023-3xm6f
 
Category: Catalysis
,
Working Paper
, Title:

Alkylation of amines with allylic alcohols and deep eutectic solvents as metal-free and green catalyst

, Authors: Stephany Zárate-Roldán, M. Concepción Gimeno, Raquel P. Herrera
Version undefined posted 06 January 2023
Posted
Jan 06, 2023
10.26434/chemrxiv-2023-9p1d9
 
Category: Polymer Science
,
Working Paper
, Title:

Synthesis and Self-assembly of Limonene Oxide - Lactide Block Copolymers

, Authors: Ruxi Dai, Shah Valloppilly, Nethmi De Alwis Watuthanthrige, Progyateg Chakma, Shijie Deng, Dominik Konkolewicz, Paula Diaconescu
Version undefined posted 06 January 2023
Posted
Jan 06, 2023
10.26434/chemrxiv-2023-zd1nd
 
Category: Polymer Science
,
Working Paper
, Title:

Post-functionalization and Mechanical Properties of Poly(lactide-cyclohexadiene oxide) Block Copolymers

, Authors: Ruxi Dai, Shijie Deng, Zihang Peng, Qibing Pei, Paula Diaconescu
Version undefined posted 06 January 2023
Posted
Jan 06, 2023
10.26434/chemrxiv-2023-81ng7
 
Category: Materials Science
,
Working Paper
, Title:

Controllable Secondary through-Space Interaction and Clusteroluminescence of Multiaryl-Substituted Alkanes

, Authors: Zuping Xiong, Jianyu Zhang, Lei Wang, Yuan Xie, Yipu Wang, Zujin Zhao, Haoke Zhang, Jing Zhi Sun, Feihe Huang, Ben Zhong Tang
Version undefined posted 06 January 2023
Posted
Jan 06, 2023
10.26434/chemrxiv-2023-hd3r9
 
Category: Physical Chemistry
,
Working Paper
, Title:

Local Water Structures Govern the Mixing Thermodynamics of Glycerol-Water Solutions

, Authors: Debasish Das Mahanta, Dennis Robinson Brown, Simone Pezzotti, Songi Han, Gerhard Schwaab, M. Scott Shell, Martina Havenith
Version undefined posted 06 January 2023
Posted
Jan 06, 2023
10.26434/chemrxiv-2023-50tb6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Dock-able linear and homodetic di, tri, tetra and pentapeptide library from canonical amino acids: SARS-CoV-2 Mpro as a case study

, Authors: Sarfraz Ahmad, M. Usman Mirza, John Trant
Version undefined posted 06 January 2023
Posted
Jan 06, 2023
10.26434/chemrxiv-2023-x3pbc
 
Category: Nanoscience
,
Working Paper
, Title:

Observation and Analysis of Model Lipid Raft Deformation Dynamics Induced by Lipoprotein–Gold Nanorod-based Devices to Manipulate Phase Transition of Lipid Bilayer

, Authors: TOMOHIRO NOBEYAMA, Tatsuya Murakami
Version undefined posted 06 January 2023
Posted
Jan 06, 2023
10.26434/chemrxiv-2023-rq355
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Application of a ferrocene-chelating heteroscorpionate ligand in nickel mediated radical polymerization

, Authors: Shuangshuang Li, Ashton Davis, Nima Adhami, Hootan Roshandel, Yi Shen, Nathalie Co, Yuan Liu, Paula Diaconescu
Version undefined posted 09 January 2023
Posted
Jan 09, 2023
10.26434/chemrxiv-2023-5tbxr
 
Category: Chemical Education
,
Working Paper
, Title:

Build instructions for Closed-loop Spectroscopy Lab: Light-mixing Demo

, Authors: Sterling G. Baird, Taylor D. Sparks
Version undefined posted 09 January 2023
Posted
Jan 09, 2023
10.26434/chemrxiv-2023-xgx5h
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Impact of nitrite-embedded packaging film on quality and sensory attributes of alternatively-cured and nitrite-free bologna

, Authors: Michael Cropp, Rodrigo Tarté, Kenneth Prusa, James Dickson, Angela Shaw, Terry Houser, Rachel Crowley, Leah Reever, Joseph Sebranek
Version undefined posted 09 January 2023
Posted
Jan 09, 2023
10.26434/chemrxiv-2023-bg4bg-v2
 
Category: Materials Science
,
Working Paper
, Title:

Visualizing And Comparing Quantum Interference In The π-system And σ-system Of Organic Molecules

, Authors: Ning Cao, William Bro-Jørgensen, Xiaohong Zheng, Gemma Solomon
Version undefined posted 09 January 2023
Posted
Jan 09, 2023
10.26434/chemrxiv-2023-14whd
 
Category: Organic Chemistry
,
Working Paper
, Title:

MESSI: a new method for stereochemical assignment of flexible and polyhydroxylated molecules inspired by wisdom of the crowd theory

, Authors: Maribel O. Marcarino, Lucas Passaglia, María Marta Zanardi, Ariel Marcelo Sarotti
Version undefined posted 09 January 2023
Posted
Jan 09, 2023
10.26434/chemrxiv-2023-tkrq3
 
Category: Physical Chemistry
,
Working Paper
, Title:

High Temperature Transformation, O2 Etching, and Passivation of Single SiOx Nanoparticles: Kinetics and Optical Properties as Structure Probes

, Authors: Daniel Rodriguez, Chris Lau, Abigail Friese, Scott Anderson
Version undefined posted 09 January 2023
Posted
Jan 09, 2023
10.26434/chemrxiv-2023-cs6vh
 
Category: Materials Chemistry
,
Working Paper
, Title:

Conglomerate Crystallization in the CSD (2020–2021)

, Authors: Mark Walsh, James Barclay, Callum Begg, Jinyi Xuan, Matthew Kitching
Version undefined posted 09 January 2023
Posted
Jan 09, 2023
10.26434/chemrxiv-2023-jt4jf
 
Category: Organic Chemistry
,
Working Paper
, Title:

Unusual Covalent Tethers for Precise Amino-Alcohol Syntheses: Ring Opening of Epoxides by Pendant Sulfamates and Sulfamides

, Authors: Shyam Sathyamoorthi, Someshwar Nagamalla, Joel Mague
Version undefined posted 09 January 2023
Posted
Jan 09, 2023
10.26434/chemrxiv-2023-2sbfs
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Interspecies Variation Affects IAPP Membrane Binding

, Authors: Henry Sanders, Farzaneh Chalyavi, Caitlyn Fields, Marius Kostelic, Ming-Hao Li, Daniel Raleigh, Martin Zanni, Michael Marty
Version undefined posted 09 January 2023
Posted
Jan 09, 2023
10.26434/chemrxiv-2023-cbs7n
 
Category: Catalysis
,
Working Paper
, Title:

Effects of Alloyed Metal of Cu3X(111) on Controlling O-H and α-C-H Bond Cleavages for Ethanol Dehydrogenation (X=Zr, In, Ag, Au)

, Authors: Han Xu, Ruitao Wu, Minhua Zhang, Bei Miao, Yifei Chen, Lichang Wang
Version undefined posted 09 January 2023
Posted
Jan 09, 2023
10.26434/chemrxiv-2023-phdg2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

DFT studies on electronic and structure properties of PbSe1-xSx alloys using VCA and EBS

, Authors: Sergio Montiel-Perales, Cesia Guarneros-Aguilar, Mourad Boujnah, Felipe Caballero-Briones
Version undefined posted 09 January 2023
Posted
Jan 09, 2023
10.26434/chemrxiv-2023-b105f
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Recent Developments of Porphyrin Photosensitizers in Photodynamic Therapy

, Authors: Alibasha A, Mihir Ghosh
Version undefined posted 09 January 2023
Posted
Jan 09, 2023
10.26434/chemrxiv-2023-jtmfm
 
Category: Materials Science
,
Working Paper
, Title:

Synergistic Material-Microbe Interface toward Deeper Anaerobic Defluorination

, Authors: Shun Che, Xun Guan, Roselyn Rodrigues, Yongchao Xie, Yaochun Yu, Chong Liu, Yujie Men
Version undefined posted 09 January 2023
Posted
Jan 09, 2023
10.26434/chemrxiv-2023-4fl4q
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Conformational Dynamics of RNA G4C2 and C2G4 Repeat Expansions causing ALS/FTD using NMR and Molecular Dynamics Studies

, Authors: Matthew Disney, Amirhossein Taghavi, Jared Baisden, Jessica Childs-Disney, Ilyas Yildirim
Version undefined posted 09 January 2023
Posted
Jan 09, 2023
10.26434/chemrxiv-2023-3g7w7
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Investigating Molecular Exciton-Polaritons using Many-body Electronic Structure Theory with Cavity Quantum Electrodynamics

, Authors: Braden Weight, Todd Krauss, Pengfei Huo
Version undefined posted 09 January 2023
Posted
Jan 09, 2023
10.26434/chemrxiv-2023-2hv8l
 
Category: Materials Science
,
Working Paper
, Title:

Superconformal silicon carbide coatings via precursor pulsed chemical vapor deposition

, Authors: Jing-Jia Huang, Christian Militzer, Charles Wijayawardhana, Urban Forsberg, Henrik Pedersen
Version undefined posted 09 January 2023
Posted
Jan 09, 2023
10.26434/chemrxiv-2023-5f009
 
Category: Physical Chemistry
,
Working Paper
, Title:

Accelerated Sulfur Oxidation by Ozone on Surfaces of Single Optically Trapped Aerosol Particles

, Authors: Shao-Hong Hsu, Feng-Yu Lin, Genin Gary Huang, Yuan-Pin Chang
Version undefined posted 09 January 2023
Posted
Jan 09, 2023
10.26434/chemrxiv-2022-gcwj6-v2
 
Category: Catalysis
,
Working Paper
, Title:

Reaching the Fundamental Limitation in CO2 Reduction to CO with Single Atom Catalysts

, Authors: Saurav Chandra Sarma, Jesus Barrio, Alexander Bagger, Angus Pedersen, Mengjun Gong, Hui Luo, Mengnan Wang, Silvia Favero, Chang-Xin Zhao, Qiang Zhang, Anthony Kucernak, Maria-Magdalena Titirici, Ifan Stephens
Version undefined posted 09 January 2023
Posted
Jan 09, 2023
10.26434/chemrxiv-2023-3dfw6
 
Category: Nanoscience
,
Working Paper
, Title:

Near infrared fluorescence lifetime imaging of biomolecules with carbon nanotubes

, Authors: Linda Sistemich, Phillip Galonska, Jan Stegemann, Sebastian Kruss
Version undefined posted 09 January 2023
Posted
Jan 09, 2023
10.26434/chemrxiv-2023-hgp7b
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Large Scale Docking in the Cloud

, Authors: John Irwin, Benjamin Tingle
Version undefined posted 10 January 2023
Posted
Jan 10, 2023
10.26434/chemrxiv-2023-f182x
 
Category: Materials Chemistry
,
Working Paper
, Title:

Performance of common density functionals for excited states of tetraphenyldibenzoperiflanthene

, Authors: Tim Schrader, Eva Perlt, Torsten Fritz, Marek Sierka
Version undefined posted 10 January 2023
Posted
Jan 10, 2023
10.26434/chemrxiv-2023-wzj3r
 
Category: Materials Chemistry
,
Working Paper
, Title:

Screening of superparamagnetic iron oxide nanoparticles for their application in the human body: Influence of various coatings

, Authors: Chiara Turrina, Anna Klassen, Davide Milani, Diana M. Rojas-González, Gerhard Ledinski, Doris Auer, Barbara Sartori, Gerhard Cvirn, Petra Mela, Sonja Berensmeier, Sebastian P. Schwaminger
Version undefined posted 10 January 2023
Posted
Jan 10, 2023
10.26434/chemrxiv-2023-wx78h
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

NEW INSIGHTS INTO THE ORIGIN AND THERAPEUTIC IMPLICATIONS OF BENZOPYRAN AND THEIR DERIVATIVES: A REVIEW

, Authors: Man Vir Singh, Ajay Kumar Tiwari
Version undefined posted 10 January 2023
Posted
Jan 10, 2023
10.26434/chemrxiv-2023-q2641
 
Category: Organic Chemistry
,
Working Paper
, Title:

Functionalized Cycloolefin Ligand as a New Solution to Ortho-Constraint in the Catellani-Type Reaction

, Authors: Feng-Yuan Wang, Yu-Xiu Li, Lei Jiao
Version undefined posted 10 January 2023
Posted
Jan 10, 2023
10.26434/chemrxiv-2022-hvx2d-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Sequential Disproportionation Enables Aggregation of Four Electron-Holes at a Hypervalent Iodine Center

, Authors: Phong Thai, Brandon Frey, Matthew Figgins, Richard Thompson, Raanan Carmieli, David Powers
Version undefined posted 10 January 2023
Posted
Jan 10, 2023
10.26434/chemrxiv-2023-jzczw
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Selection of Optimised Ligands by Fluorescence-Activated Bead Sorting

, Authors: Alexandra Paul, Mario Falsaperna, Helen Lavender, Michelle Garrett, Christopher Serpell
Version undefined posted 10 January 2023
Posted
Jan 10, 2023
10.26434/chemrxiv-2023-d7ss7
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Low dimensional metal-organic magnets as a route towards the S=2 Haldane phase

, Authors: Jem Pitcairn, Andrea Iliceto, Laura Cañadillas-Delgado, Oscar Fabelo, Cheng Liu, Christian Balz, Andreas Weilhard, Stephen Argent, Andrew Morris, Matthew Cliffe
Version undefined posted 10 January 2023
Posted
Jan 10, 2023
10.26434/chemrxiv-2022-4lc1p-v2
 
Category: Materials Science
,
Working Paper
, Title:

Fabrication of 3D Oriented MOF Micropatterns with Anisotropic Fluorescent Properties

, Authors: Miriam de J. Velásquez-Hernández, Mercedes Linares-Moreau, Lea A. Brandner, Benedetta Marmiroli, Mariano Barella, Guillermo P. Acuna, Simone Dal Zilio, Margot F. K. Verstreken, Dmitry E. Kravchenko, Francesco Carraro, Heimo Wolinski, Rob Ameloot, Christian Doonan, Paolo Falcaro
Version undefined posted 10 January 2023
Posted
Jan 10, 2023
10.26434/chemrxiv-2023-nspmt
 
Category: Energy
,
Working Paper
, Title:

Anion vacancy regulated sodium/potassium intercalation in potassium Prussian blue analogue cathodes for hybrid sodium ion batteries

, Authors: Runzhe Wei, Xingwu Zhai, Henry Tinker, Charlie Nason, Yupei Han, Veronica Celorrio, Diego Gianolio, Gopinathan Sankar, Min Zhou, Yang Xu
Version undefined posted 10 January 2023
Posted
Jan 10, 2023
10.26434/chemrxiv-2022-kdz2g-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Understanding the source components captured by the Purple Air Network

, Authors: Vijay Kumar, S. Dinushani Senarathna, Supraja Gurajala, William Olsen, Shantanu Sur, Sumona Mondal, Suresh Dhaniyala
Version undefined posted 10 January 2023
Posted
Jan 10, 2023
10.26434/chemrxiv-2023-7wtxs
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field

, Authors: Simon Boothroyd, Pavan Kumar Behara, Owen Madin, David Hahn, Hyesu Jang, Vytautas Gapsys, Jeffrey Wagner, Joshua Horton, David Dotson, Matthew Thompson, Jessica Maat, Trevor Gokey, Lee-Ping Wang, Daniel Cole, Michael Gilson, John Chodera, Christopher Bayly, Michael Shirts, David Mobley
Version undefined posted 10 January 2023
Posted
Jan 10, 2023
10.26434/chemrxiv-2022-n2z1c-v2
 
Category: Energy
,
Working Paper
, Title:

Unveiling the Mechanical and Electrochemical Evolution of Nano Silicon Composite Anodes in Sulfide based All-solid-state Batteries

, Authors: Daxian Cao, Tongtai Ji, Avtar Singh, Seongmin Bak, Yonghua Du, Xianghui Xiao, Hongyi Xu, Juner Zhu, Hongli Zhu
Version undefined posted 11 January 2023
Posted
Jan 11, 2023
10.26434/chemrxiv-2023-6qxhb
 
Category: Catalysis
,
Working Paper
, Title:

Novel aqueous flow battery using CO2 redox with a bifunctional homogeneous Ir catalyst

, Authors: Ryoichi Kanega, Erika Ishida, Toshiaki Sakai, Naoya Onishi, Akira Yamamoto, Hiroki Yasumura, Hisao Yoshida, Hajime Kawanami, Yuichiro Himeda, Yukari Sato, Akihiro Ohira
Version undefined posted 11 January 2023
Posted
Jan 11, 2023
10.26434/chemrxiv-2023-zqkj9
 
Category: Catalysis
,
Working Paper
, Title:

Enantioselective Catalysts Based on Metal-Organic Framework-Supported Nucleotides

, Authors: Danyu Wang, Zhe Li, Tian-Yi Luo, Michael Schmithorst, Sunghwan Park, Wenqian Xu, Brandon Bukowski, Bradley Chmelka, Efrosini Kokkoli, Michael Tsapatsis
Version undefined posted 11 January 2023
Posted
Jan 11, 2023
10.26434/chemrxiv-2023-c66c5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Optimization of General Molecular Properties in the Equilibrium Geometry Using Quantum Alchemy: An Inverse Molecular Design Approach

, Authors: Takafumi Shiraogawa, Jun-ya Hasegawa
Version undefined posted 11 January 2023
Posted
Jan 11, 2023
10.26434/chemrxiv-2023-zddx7
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

ASSESSMENT OF FLUORIDE CONCENTRATIONS IN THE GROUNDWATER OF JHUNJHUNU, RAJASTHAN, INDIA REGION

, Authors: Anil Kumar, Man Vir Singh
Version undefined posted 11 January 2023
Posted
Jan 11, 2023
10.26434/chemrxiv-2023-58kf6
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Open data and algorithms for open science in AI-driven molecular informatics

, Authors: Henning Otto Brinkhaus, Kohulan Rajan, Jonas Schaub, Achim Zielesny, Christoph Steinbeck
Version undefined posted 11 January 2023
Posted
Jan 11, 2023
10.26434/chemrxiv-2022-dgcm6-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Direct detection of molecular hydrogen upon p- and n- doping of organic semiconductors with complex oxidants or reductants

, Authors: Francesca Pallini, Sara Mattiello, Norberto Manfredi, Sara Mecca, Alexey Fedorov, Mauro Sassi, Khaled Al Kurdi, Yi-Fan Ding, Chen-Kai Pan, Jian Pei, Stephen Barlow, Seth R. Marder, Thuc-Quyen Nguyen, Luca Beverina
Version undefined posted 11 January 2023
Posted
Jan 11, 2023
10.26434/chemrxiv-2023-c4v46
 
Category: Organic Chemistry
,
Working Paper
, Title:

Chemoselectivity Change in Catalytic Hydrogenolysis: Ureas to Formamides and Amines

, Authors: Takanori Iwasaki, Kazuki Tsuge, Naoki Naito, Kyoko Nozaki
Version undefined posted 11 January 2023
Posted
Jan 11, 2023
10.26434/chemrxiv-2023-z49zw
 
Category: Physical Chemistry
,
Working Paper
, Title:

FEFOS: A method to derive oxide formation energies from oxidation states

, Authors: Michael Craig, Felix Kleuker, Michal Bajdich, Max Garcia-Melchor
Version undefined posted 11 January 2023
Posted
Jan 11, 2023
10.26434/chemrxiv-2023-nlx1z
 
Category: Nanoscience
,
Working Paper
, Title:

Untangling the Intertwined: Metallic to Semiconducting Phase Transition of Colloidal MoS2 Nanoplatelets and Nanosheets

, Authors: André Niebur, Aljoscha Söll, Philipp Haizmann, Onno Strolka, Dominik Rudolph, Kevin Tran, Franz Renz, André Philipp Frauendorf, Jens Hübner, Heiko Peisert, Marcus Scheele, Jannika Lauth
Version undefined posted 11 January 2023
Posted
Jan 11, 2023
10.26434/chemrxiv-2022-7hwht-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

The Role of Surface Hydroxyls in the Mobility of Carboxylates on Surfaces: Dynamics of Acetate on Anatase TiO2(101)

, Authors: Runze Ma, Christopher O’Connor, Gregory Collinge, Sarah Allec, Mal-Soon Lee, Zdenek Dohnálek
Version undefined posted 11 January 2023
Posted
Jan 11, 2023
10.26434/chemrxiv-2023-13zmw
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Artificial Neural Network Encoding of Molecular Wavefunction for Quantum Computing

, Authors: Masaya Hagai, Mahito Sugiyama, Koji Tsuda, Takeshi Yanai
Version undefined posted 11 January 2023
Posted
Jan 11, 2023
10.26434/chemrxiv-2022-swmc2-v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Rational Synthesis of Elusive Organic-Inorganic Hybrid Metal-oxo Clusters: Formation and Post-functionalization of Hexavanadates

, Authors: David E. Salazar Marcano, Givi Kalandia, Mhamad Aly Moussawi, Kristof Van Hecke, Tatjana N. Parac-Vogt
Version undefined posted 11 January 2023
Posted
Jan 11, 2023
10.26434/chemrxiv-2023-m3k16
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A fluorescent molecular probe for live-cell imaging of starch granules

, Authors: Shuhei Kusano, Sakuya Nakamura, Masanori Izumi, Shinya Hagihara
Version undefined posted 11 January 2023
Posted
Jan 11, 2023
10.26434/chemrxiv-2023-kx6gp
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Towards controlled partial desolvation of guest-responsive Metal-Organic Frameworks for precise porosity control

, Authors: Kartik Maity, Volodymyr Bon, Stefan Kaskel
Version undefined posted 11 January 2023
Posted
Jan 11, 2023
10.26434/chemrxiv-2023-7cg46
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Simulation of the Cyclic Voltammetric Response of an Outer-Sphere Redox Species with Inclusion of Electrical Double Layer Structure and Ohmic Potential Drop

, Authors: Katie Levey, Martin Edwards, Henry White, Julie Macpherson
Version undefined posted 12 January 2023
Posted
Jan 12, 2023
10.26434/chemrxiv-2023-75mrt
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Cleavage of the Au−P Bond in Au-Substituted Phosphines

, Authors: Rui Wei, Xin-Feng Wang, Liu Leo Liu
Version undefined posted 12 January 2023
Posted
Jan 12, 2023
10.26434/chemrxiv-2023-m6cxg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of BCP-Based Straight-Shaped Diphosphine Ligands

, Authors: Hideaki Takano, Hitomi Katsuyama, Hiroki Hayashi, Miyu Harukawa, Makoto Tsurui, Sunao Shoji, Yasuchika Hasegawa, Satoshi Maeda, Tsuyoshi Mita
Version undefined posted 12 January 2023
Posted
Jan 12, 2023
10.26434/chemrxiv-2023-07rdd
 
Category: Energy
,
Working Paper
, Title:

Creating water-in-salt-like environment using coordinating anions in non-concentrated aqueous electrolytes for efficient Zn plating

, Authors: Dario Gomez Vazquez, Travis P. Pollard, Julian Mars, Jimun Yoo, Hans-Georg Steinrück, Sharon E. Bone, Olga V. Safonova, Michael F. Toney, Oleg Borodin, Maria R. Lukatskaya
Version undefined posted 12 January 2023
Posted
Jan 12, 2023
10.26434/chemrxiv-2023-mnrjt-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

How the pH controls photoprotection in the light-harvesting complex of mosses

, Authors: Laura Pedraza-González, Edoardo Cignoni, Jacopo D’Ascenzi, Lorenzo Cupellini, Benedetta Mennucci
Version undefined posted 12 January 2023
Posted
Jan 12, 2023
10.26434/chemrxiv-2023-0k7g1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Brønsted Acid Catalyzed Asymmetric Synthesis of cis-Tetrahydrocannabinoids

, Authors: Caroline Dorsch, Christoph Schneider
Version undefined posted 12 January 2023
Posted
Jan 12, 2023
10.26434/chemrxiv-2023-fgsdf
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Catalytic Dinitrogen Conversion to Secondary Silylamines using Bimetallic Titanium Aryloxides

, Authors: Anthony Wong, Matthew Hernandez, Tatsumi Ochiai, Guodong Rao, David Britt, Nikolas Kaltsoyannis, Polly Arnold
Version undefined posted 12 January 2023
Posted
Jan 12, 2023
10.26434/chemrxiv-2023-ph3qr-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Prediction of strong solvatochromism in a molecular photocatalyst

, Authors: Miftahussurur Hamidi Putra, Benedikt Bagemihl, Sven Rau, Axel Gross
Version undefined posted 12 January 2023
Posted
Jan 12, 2023
10.26434/chemrxiv-2023-qv22c
 
Category: Materials Science
,
Working Paper
, Title:

Achieving a full-color palette with thickness, temperature, and humidity in cholesteric hydroxypropyl cellulose

, Authors: Hongning Ren, Tadeusz Balcerowski, Ahu Gümrah DUMANLI
Version undefined posted 12 January 2023
Posted
Jan 12, 2023
10.26434/chemrxiv-2023-06vk3
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Breaking bud: the effect of direct chemical modifications of phytocannabinoids on their bioavailability, physiological effects, and therapeutic potential.

, Authors: Abhinandan Banerjee, John Hayward, John Trant
Version undefined posted 12 January 2023
Posted
Jan 12, 2023
10.26434/chemrxiv-2023-79q07
 
Category: Catalysis
,
Working Paper
, Title:

The Decarboxylation and Protonation Enigma in the H85Q Mutant of Cytochrome P450OleT

, Authors: Shalini Yadav, Sason Shaik, Kshatresh Dubey
Version undefined posted 12 January 2023
Posted
Jan 12, 2023
10.26434/chemrxiv-2023-lx8jx
 
Category: Materials Chemistry
,
Working Paper
, Title:

Lignin-Based Covalent Adaptable Network Resins for Digital Light Projection 3D Printing

, Authors: Rebecca Johnson, Karen Cortés-Guzmán, Sachini Perera, Ankit Parikh, Vijayalakshmi Ganesh, Walter Voit, Ronald Smaldone
Version undefined posted 12 January 2023
Posted
Jan 12, 2023
10.26434/chemrxiv-2023-1dfb0
 
Category: Materials Chemistry
,
Working Paper
, Title:

Fluoride-catalyzed siloxane exchange as a robust dynamic chemistry for high-performance vitrimers

, Authors: Chase Tretbar, Jordan Castro, Kosuke Yokoyama, Zhibin Guan
Version undefined posted 12 January 2023
Posted
Jan 12, 2023
10.26434/chemrxiv-2023-vqxvm
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Holistic Prediction of Nucleophilicity and Electrophilicity Based on a Machine Learning Approach

, Authors: Yidi Liu, Qi Yang, Junjie Cheng, Long Zhang, Sanzhong Luo, Jin-Pei Cheng
Version undefined posted 12 January 2023
Posted
Jan 12, 2023
10.26434/chemrxiv-2023-6dh2q
 
Category: Organic Chemistry
,
Working Paper
, Title:

Catalytic Generation of ortho-Quinone Dimethides via Donor/Donor Rhodium Carbenes

, Authors: Mingchun Gao, Jose Ruiz, Emily Jimenez, Anna Lo, Croix Laconsay, James Fettinger, Dean Tantillo, Jared Shaw
Version undefined posted 12 January 2023
Posted
Jan 12, 2023
10.26434/chemrxiv-2023-qqmt7
 
Category: Catalysis
,
Working Paper
, Title:

Organic Non-Nucleophilic Electrolyte Resists Carbonation During Selective CO2 Electroreduction

, Authors: An Chu, Onyu Jung, Wei Lun Toh, Yogesh Surendranath
Version undefined posted 12 January 2023
Posted
Jan 12, 2023
10.26434/chemrxiv-2023-ls7m0
 
Category: Catalysis
,
Working Paper
, Title:

Insights into the Mechanism of CO2 Electroreduction by Molecular Palladium-Pyridinophane Complexes

, Authors: Sagnik Chakrabarti, Toby J. Woods, Liviu Mirica
Version undefined posted 12 January 2023
Posted
Jan 12, 2023
10.26434/chemrxiv-2023-ds7dp
 
Category: Organic Chemistry
,
Working Paper
, Title:

68 million natural product-like compound database generated via molecular language processing

, Authors: Dillon Tay Wei Peng, Naythan Yeo Zhen Xi, Krishnan Adaikkappan, Yee Hwee Lim, Shi Jun Ang
Version undefined posted 12 January 2023
Posted
Jan 12, 2023
10.26434/chemrxiv-2023-wmgwn
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Anomalous gelation of self-assembling ethanol molecules

, Authors: Takaaki Sakai, Ryoichi Kanega, Akihiro Ohira, Eiji Hosono, Daisuke Asakura, Takuya Yamaguchi, Tomohiro Ishiyama, Katherine Bagarinao, Koji Ohara, Toshiaki Ina, Haruo Kishimoto, Masatsugu Oishi
Version undefined posted 12 January 2023
Posted
Jan 12, 2023
10.26434/chemrxiv-2023-639h9
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Influence of the fluorophore mobility on distance measurements by gas phase FRET.

, Authors: Jonas B. Metternich, Paul Katzberger, Anna S. Kamenik, Prince Tiwari, Ri Wu, Sereina Riniker, Renato Zenobi
Version undefined posted 12 January 2023
Posted
Jan 12, 2023
10.26434/chemrxiv-2023-fcnwg
 
Category: Catalysis
,
Working Paper
, Title:

Boosting CO2 Photoreduction by π-π-Induced Preassembly between a Cu(I) Photosensitizer and a Pyrene-Appended Co(II) Catalyst

, Authors: Jia-Wei Wang, Zizi Li, Zhi-Mei Luo, Yanjun Huang, Fan Ma, Stephan Kupfer, Gangfeng Ouyang
Version undefined posted 12 January 2023
Posted
Jan 12, 2023
10.26434/chemrxiv-2022-09j0v-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Highly Chemoselective Ligands for Suzuki–Miyaura Cross-Coupling Reaction Based on Virtual Ligand-Assisted Screening

, Authors: Wataru Matsuoka, Yu Harabuchi, Yuuya Nagata, Satoshi Maeda
Version undefined posted 12 January 2023
Posted
Jan 12, 2023
10.26434/chemrxiv-2023-q0j6m
 
Category: Catalysis
,
Working Paper
, Title:

Synthesis and Characterization of Stable Cu-Pt Nanoparticles under Reductive and Oxidative Conditions

, Authors: Alexandre C. Foucher, Shengsong Yang, Daniel J. Rosen, Renjing Huang, Jun Beom Pyo, Ohhun Kwon, Cameron J. Owen, Dario Ferreira Sanchez, Ilia Sadykov, Daniel Grolimund, Boris Kozinsky, Anatoly I. Frenkel, Raymond J. Gorte, Christopher B. Murray, Eric A. Stach
Version undefined posted 13 January 2023
Posted
Jan 13, 2023
10.26434/chemrxiv-2023-bp0fc
 
Category: Catalysis
,
Working Paper
, Title:

Optimization of Pd in Au-Pd nanoparticles for the hydrogenation of alkynes

, Authors: Alexandre Foucher, Hio Tong Ngan, Tanya Shirman, Amanda Filie, Kaining Duanmu, Michael Aizenberg, Robert J. Madix, Cynthia M. Friend, Joanna Aizenberg, Philippe Sautet, Eric A. Stach
Version undefined posted 13 January 2023
Posted
Jan 13, 2023
10.26434/chemrxiv-2023-dfxjg
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Nanoconfinement Effect: A Dynamic and Powerful Halide-Sequestrating Pd2L4 Cage

, Authors: Vellaiyadevan Vellaiyadevan Sivalingam, Shobhana Krishnaswamy, Dillip Kumar Chand
Version undefined posted 13 January 2023
Posted
Jan 13, 2023
10.26434/chemrxiv-2023-07v16
 
Category: Physical Chemistry
,
Working Paper
, Title:

Role of Cholesterol in Interaction of Ionic Liquid with Model Lipid Membranes and Associated Permeability

, Authors: Sandeep Kumar, Navleen Kaur, Venus Singh Mithu
Version undefined posted 13 January 2023
Posted
Jan 13, 2023
10.26434/chemrxiv-2023-9lh21
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Quantitative Analysis of Diubiquitin Isomers Using Ion Mobility-Mass Spectrometry

, Authors: Elizaveta I. Shestoperova, Daniil G. Ivanov, Eric R. Strieter
Version undefined posted 13 January 2023
Posted
Jan 13, 2023
10.26434/chemrxiv-2023-rnb7p
 
Category: Organic Chemistry
,
Working Paper
, Title:

High Rates of Quinone-Alkyne Cycloaddition Reactions are Dictated by Entropic Factors

, Authors: Johannes Damen, Jorge Escorihuela, Han Zuilhof, Floris van Delft, Bauke Albada
Version undefined posted 13 January 2023
Posted
Jan 13, 2023
10.26434/chemrxiv-2023-2ndds
 
Category: Organic Chemistry
,
Working Paper
, Title:

Biological filtration is resilient to wildfire ash-associated organic carbon threats to drinking water treatment

, Authors: Emma Anne Jackson Blackburn, Sarah E. Dickson-Anderson, William B. Anderson, Monica B. Emelko
Version undefined posted 13 January 2023
Posted
Jan 13, 2023
10.26434/chemrxiv-2022-l26b9-v2
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Fragment-based approaches to identify RNA binders

, Authors: Blessy M. Suresh, Amirhossein Taghavi, Jessica L. Childs-Disney, Matthew D. Disney
Version undefined posted 13 January 2023
Posted
Jan 13, 2023
10.26434/chemrxiv-2023-2lgkg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Catalytic Amide Activation with Thermally Stable Molybdenum(VI) Dioxide Complexes

, Authors: Garrett Evenson, Wyatt Powell, Aaron Hinds, Maciej Walczak
Version undefined posted 13 January 2023
Posted
Jan 13, 2023
10.26434/chemrxiv-2023-xc26f
 
Category: Catalysis
,
Working Paper
, Title:

Synthesis of α-substituted alkenylammonium salts through Suzuki–Miyaura and Sonogashira coupling

, Authors: Aoi Yoshita, Yota Sakakibara, Kei Murakami
Version undefined posted 13 January 2023
Posted
Jan 13, 2023
10.26434/chemrxiv-2023-5nc10
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

De-solvation of metal complexes to construct metal-organic framework glasses

, Authors: Yong-Sheng Wei, Zeyu Fan, Cheng Luo, Satoshi Horike
Version undefined posted 13 January 2023
Posted
Jan 13, 2023
10.26434/chemrxiv-2023-05kv3
 
Category: Catalysis
,
Working Paper
, Title:

Unraveling the reaction mechanisms for furfural electroreduction on copper

, Authors: Sihang Liu, Zamaan Mukadam, Soren Scott, Saurav Sarma, Maria-Magdalena Titirici, Karen Chan, Nitish Govindarajan, Ifan Stephens, Georg Kastlunger
Version undefined posted 13 January 2023
Posted
Jan 13, 2023
10.26434/chemrxiv-2023-gflrr
 
Category: Catalysis
,
Working Paper
, Title:

A customized Bayesian algorithm to optimize enzyme-catalyzed reactions

, Authors: Ryo Tachibana, Kailin Zhang, Zhi Zou, Simon Burgener, Thomas R. Ward
Version undefined posted 13 January 2023
Posted
Jan 13, 2023
10.26434/chemrxiv-2023-q8484
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Computational Physics-based Approach to Predict Unbound Brain-to-Plasma Partition Coefficient, Kp,uu

, Authors: Morgan Lawrenz, Mats Svensson, Mitsunori Kato, Karen Dingley, Jackson Chief Elk, Zhe Nie, Yefen Zou, Zachary Kaplan, H. Rachel Lagiakos, Hideyuki Igawa, Eric Therrien
Version undefined posted 13 January 2023
Posted
Jan 13, 2023
10.26434/chemrxiv-2023-26xd8
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Exploiting Molecular Symmetry to Quantitatively Map the Excited-State Landscape of Iron-Sulfur Clusters

, Authors: Brighton Skeel, Daniel Suess
Version undefined posted 17 January 2023
Posted
Jan 17, 2023
10.26434/chemrxiv-2023-0h988
 
Category: Materials Chemistry
,
Working Paper
, Title:

Synthesis of Phosphorene Quantum Dots from Red Phosphorus

, Authors: Rebecca Shutt, Thrinathreddy Ramireddy, Evgenios Stylianidis, Camilla Di Mino, Rebecca Ingle, Ary Wibowo, Hieu Nguyen, Christopher Howard, Alexey Glushenkov, Andrew Stewart, Adam Clancy
Version undefined posted 17 January 2023
Posted
Jan 17, 2023
10.26434/chemrxiv-2023-x466x
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Flavin-conjugated Pt(IV) anticancer agents

, Authors: Juan Sánchez-Camacho, Sonia Tadeo-Infante, Ana C. Carrasco, Stefano Scoditti, Álvaro Martínez, Fabienne Barroso-Bujans, Emilia Sicilia, Ana M. Pizarro, Luca Salassa
Version undefined posted 17 January 2023
Posted
Jan 17, 2023
10.26434/chemrxiv-2023-3x80n
 
Category: Physical Chemistry
,
Working Paper
, Title:

Dynamics of the energy transfer involved in a diarylethene-perylenebisimide dyad: comparison between the molecule and the nanoparticle level

, Authors: Nicolas Fabre, Tsuyoshi Fukaminato, Arnaud Brosseau, Michel SLIWA, Rémi Métivier
Version undefined posted 17 January 2023
Posted
Jan 17, 2023
10.26434/chemrxiv-2023-mf7zd
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Sorting, characterisation, environmentally friendly recycling and re-use of components from End-of-Life 18650 Li ion batteries

, Authors: Pietro Cattaneo, Daniele Callegari, Daniele Merli, Cristina Tealdi, Dhanalakshmi Vadivel., Chiara Milanese, Valeriy Kapelyushko, Fiorenza D'aprile, eliana quartarone
Version undefined posted 17 January 2023
Posted
Jan 17, 2023
10.26434/chemrxiv-2023-x37mm
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Using Native Mass Spectrometry to Analyse Proteins Directly from Food

, Authors: Aidan France, Francesco Bramonti, Sarah Vickers, Jakub Ujma, Jordan Bye, Kathleen Cain, Bruno Bellina, Robin Curtis, Perdita Barran
Version undefined posted 17 January 2023
Posted
Jan 17, 2023
10.26434/chemrxiv-2023-spndb
 
Category: Organic Chemistry
,
Working Paper
, Title:

Benzophenone as a Cheap and Effective Photosensitizer for the Photocatalytic Synthesis of Dimethyl Cubane-1,4-dicarboxylate

, Authors: Callum Prentice, Alice Martin, James Morrison, Andrew Smith, Eli Zysman-Colman
Version undefined posted 17 January 2023
Posted
Jan 17, 2023
10.26434/chemrxiv-2023-vc2dl
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Model Ensemble Approach Enables Data-Driven Property Prediction for Chemically Deconstructable Thermosets in the Low Data Regime

, Authors: Yasmeen AlFaraj, Somesh Mohapatra, Peyton Shieh, Keith Husted, Douglas Ivanoff, Evan Lloyd, Julian Cooper, Yutong Dai, Avni Singhal, Jeffrey Moore, Nancy Sottos, Rafael Gomez-Bombarelli, Jeremiah Johnson
Version undefined posted 17 January 2023
Posted
Jan 17, 2023
10.26434/chemrxiv-2023-0jdvk
 
Category: Catalysis
,
Working Paper
, Title:

Light-driven four-component reaction with boronic acid derivatives as alkylating agents: an amine/imine mediated activation approach

, Authors: Laura Y. Vázquez-Amaya, Brecht Dootselaere, Gerardo M. Ojeda-Carralero, Serena Pillitteri, Erik V. Van der Eycken, Upendra K. Sharma
Version undefined posted 17 January 2023
Posted
Jan 17, 2023
10.26434/chemrxiv-2023-v2c44
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Integrative Generalized Master Equation: A Theory to Study Long-timescale Biomolecular Dynamics via the Integrals of Memory Kernels

, Authors: Siqin Cao, Yunrui Qiu, Michael Kalin, Xuhui Huang
Version undefined posted 17 January 2023
Posted
Jan 17, 2023
10.26434/chemrxiv-2022-0n9ld-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Thermal Annealing Effects on the Mechanical Properties of Bio-based 3D Printed Thermosets

, Authors: Karen Cortés-Guzmán, Ankit Parikh, Marissa Sparacin, Lauren Adegoke, Melanie Ecker, Walter Voit, Ronald Smaldone
Version undefined posted 17 January 2023
Posted
Jan 17, 2023
10.26434/chemrxiv-2023-1dk85
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

N-Terminal Proline Editing for the Synthesis of Peptides with Mercaptoproline and Selenoproline: Mechanistic Insights Lead to Greater Efficiency in Proline Native Chemical Ligation

, Authors: Brice Ludwig, Christina Forbes, Neal Zondlo
Version undefined posted 17 January 2023
Posted
Jan 17, 2023
10.26434/chemrxiv-2023-fn3hf
 
Category: Catalysis
,
Working Paper
, Title:

Photo-redox Catalyzed C-S and C-C Bond Forming Cascade Cy-clization/Dearomatization of Biaryls: Sustainable Route to Func-tionalized Spirocyclohexa[5.5] and [4.5]trienones

, Authors: Barnali Roy, Debayan Sarkar
Version undefined posted 17 January 2023
Posted
Jan 17, 2023
10.26434/chemrxiv-2023-8xsbj
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Inclusion of control data in fits to concentration-response curves improves estimates of half-maximal concentrations

, Authors: Van N. T. La, Stanley Nicholson, Amna Haneef, Lulu Kang, David D. L. Minh
Version undefined posted 17 January 2023
Posted
Jan 17, 2023
10.26434/chemrxiv-2023-7wm8k
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Utilization of Tris(carbene)borate Ligands for Unique p-Block Element Isolation: Umpolung Reactivity of a Nucleophilic Tin(II) Cation Salt

, Authors: Chaopeng Hu, Liu Leo Liu
Version undefined posted 17 January 2023
Posted
Jan 17, 2023
10.26434/chemrxiv-2022-4k14h-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Laser-Induced Nitrogen Fixation

, Authors: Huize Wang, Gaofeng Chen, Volker Strauss, Oleksandr Savateev, Guangtong Hai, Liangxin Ding, Haihui Wang, Markus Antonietti
Version undefined posted 17 January 2023
Posted
Jan 17, 2023
10.26434/chemrxiv-2023-xdqzr
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A reaction network of AP decomposition: the missing piece from atomic simulations

, Authors: Qingzhao Chu, Xiaolong Fu, Dongping Chen
Version undefined posted 17 January 2023
Posted
Jan 17, 2023
10.26434/chemrxiv-2023-5mvkg
 
Category: Catalysis
,
Working Paper
, Title:

Enantioselective cobaltaelectro-catalyzed C–H activations enabled by hydrogen evolution

, Authors: Lutz Ackermann, Tristan von Münchow, Suman Dana, Yang Xu, Binbin Yuan
Version undefined posted 17 January 2023
Posted
Jan 17, 2023
10.26434/chemrxiv-2023-dzw3d
 
Category: Physical Chemistry
,
Working Paper
, Title:

Shock-Induced Cooling in Liquid Nitrogen Revisited

, Authors: Rebecca Lindsey, Sorin Bastea, Sebastien Hamel, Yanjun Lyu, Nir Goldman, Laurence Fried
Version undefined posted 17 January 2023
Posted
Jan 17, 2023
10.26434/chemrxiv-2023-sgs1k
 
Category: Materials Chemistry
,
Working Paper
, Title:

More Is Better: Acceptor Engineering for Constructing NIR-II AIEgens to Boost Multimodal Phototheranostics

, Authors: Shiping Yang, Jianyu Zhang, Rongyuan Zhang, Xinwen Ou, Xue Li, Zhijun Zhang, Weilin Xu, Miaomiao Kang, Dingyuan Yan, Jianwei Sun, Jacky W. Y. Lam, Dong Wang, Ben Zhong Tang
Version undefined posted 17 January 2023
Posted
Jan 17, 2023
10.26434/chemrxiv-2022-89q4q-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Size-Dependent Errors in Real-Time Electron Density Propagation

, Authors: Karnamohit Ranka, Christine M. Isborn
Version undefined posted 17 January 2023
Posted
Jan 17, 2023
10.26434/chemrxiv-2023-l11xx-v3
 
Category: Catalysis
,
Working Paper
, Title:

Combining first-principles kinetics and experimental data to establish guidelines for product selectivity in electrochemical CO(2) reduction

, Authors: Georg Kastlunger, Hendrik Heenen, Nitish Govindarajan
Version undefined posted 17 January 2023
Posted
Jan 17, 2023
10.26434/chemrxiv-2022-mzqhz-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Absolute value of bond dissociation energy as a reaction direction marker.

, Authors: Adel iakubov
Version undefined posted 17 January 2023
Posted
Jan 17, 2023
10.26434/chemrxiv-2023-5pvl2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Micron-scale additive manufacturing of binary and ternary alloys by electrohydrodynamic redox 3D printing

, Authors: Nikolaus Porenta, Mirco Nydegger, Maxence Menétrey, Souzan Hammadi, Alain Reiser, Ralph Spolenak
Version undefined posted 17 January 2023
Posted
Jan 17, 2023
10.26434/chemrxiv-2023-21vzq
 
Category: Polymer Science
,
Working Paper
, Title:

Modular Software for Generating and Modelling Diverse Polymer Databases

, Authors: Alejandro Santana-Bonilla, Raquel Lopez-Rios De Castro, Peike Sun, Robert Ziolek, Christian Lorenz
Version undefined posted 17 January 2023
Posted
Jan 17, 2023
10.26434/chemrxiv-2023-j01nk
 
Category: Catalysis
,
Working Paper
, Title:

Site-Selective C–H Alkenylation of N-Heteroarenes by Ligand-Directed Co/Al and Co/Mg Cooperative Catalysis

, Authors: Naohiko Yoshikai, Yuri Saito, Jun Kikuchi, Chen Wang
Version undefined posted 17 January 2023
Posted
Jan 17, 2023
10.26434/chemrxiv-2023-qf1k5
 
Category: Physical Chemistry
,
Working Paper
, Title:

Adsorbate Organization Characterized by Sublevelset Persistent Homology

, Authors: Nitesh Kumar, Aurora Clark
Version undefined posted 17 January 2023
Posted
Jan 17, 2023
10.26434/chemrxiv-2023-vwrxj
 
Category: Organic Chemistry
,
Working Paper
, Title:

Lamp vs. Laser: A Visible Light Photoinitiator that Promotes Radical Polymerization at Low Intensities and Cationic Polymerization at High Intensities

, Authors: Andrea N. Zeppuhar, Daniel E. Falvey
Version undefined posted 17 January 2023
Posted
Jan 17, 2023
10.26434/chemrxiv-2023-jvtn6
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Tracking C-H activation with orbital resolution

, Authors: Raphael Jay, Ambar Banerjee, Torsten Leitner, Ru-Pan Wang, Jessica Harich, Robert Stefanuik, Hampus Wikmark, Michael Coates, Emma Beale, Victoria Kabanova, Abdullah Kahraman, Anna Wach, Dmitry Ozerov, Christopher Arrell, Philip Johnson, Camelia Borca, Claudio Cirelli, Camila Bacellar, Christopher Milne, Nils Huse, Grigory Smolentsev, Thomas Huthwelker, Michael Odelius, Philippe Wernet
Version undefined posted 17 January 2023
Posted
Jan 17, 2023
10.26434/chemrxiv-2023-64n4r
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Dual UHPLC-HRMS-Based Fecal Metabolomics and Lipidomics Analysis and Automated Data Processing Pipeline for Comprehensive Gut Phenotyping

, Authors: Pablo Vangeenderhuysen, Jasmien Van Arnhem, Beata Pomian, Marilyn De Graeve, Lindsey De Commer, Gwen Falony, Jeroen Raes, Alexandra Zhernakova, Jingyuan Fu, Lieselot Y. Hemeryck, Lynn Vanhaecke
Version undefined posted 18 January 2023
Posted
Jan 18, 2023
10.26434/chemrxiv-2023-5f252-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

2-Propanol Interacting with Co3O4(001):A combined AIMD and vSFS study

, Authors: Amir H. Omranpoor, Anupam Bera, Denise Bullert, Matthias Linke, Soma Salamon, Samira Weber, Heiko Wende, Eckart Hasselbrink, Eckhard Spohr, Stephane Kenmoe
Version undefined posted 18 January 2023
Posted
Jan 18, 2023
10.26434/chemrxiv-2023-bf7lg
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A novel blood brain barrier-permeable IRE1 kinase inhibitor for adjuvant glioblastoma treatment in mice.

, Authors: Diana Pelizzari-Raymundo, Dimitrios Doultsinos, Raphael Pineau, Chloé Sauzay, Thodoris Koutsandreas, Antonio Carlesso, Elena Gkotsi, Luc Negroni, Tony Avril, Aristotelis Chatziioannou, Eric Chevet, Leif A. Eriksson, Xavier Guillory
Version undefined posted 18 January 2023
Posted
Jan 18, 2023
10.26434/chemrxiv-2022-2ld35-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Spectroscopic and Computational Study of Organocatalytic Umpolung of Bromocations: An Accelerated Stereoselective Dibromination Protocol

, Authors: Jeetendra Panda, Jigyansa Sahoo, Juhi Dutta, Himansu Sekhar Biswal, Gokarneswar Sahoo
Version undefined posted 18 January 2023
Posted
Jan 18, 2023
10.26434/chemrxiv-2023-dmfqh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The “Carbonyl-Lock” Mechanism Underlying Non-Aromatic Fluorescence in Biological Matter

, Authors: Gonzalo Díaz Mirón, Jonathan A. Semelak, Luca Grisanti, Alex Rodriguez, Irene Conti, Martina Stella, Nicola Seriani, Nađa Došlić, Ivan Rivalta, Marco Garavelli, Dario A. Estrin, Gabriele S. Kaminski Schierle, Mariano C. González Lebrero, Ali Hassanali, Uriel N. Morzan
Version undefined posted 18 January 2023
Posted
Jan 18, 2023
10.26434/chemrxiv-2023-kdfc9
 
Category: Catalysis
,
Working Paper
, Title:

Sodium aluminate-catalyzed synthesis of biodiesel

, Authors: Giovanni Pampararo, Damien Debecker
Version undefined posted 18 January 2023
Posted
Jan 18, 2023
10.26434/chemrxiv-2023-vj4lt
 
Category: Catalysis
,
Working Paper
, Title:

Ethanol dehydrogenation to acetaldehyde with mesoporous Cu-SiO2 catalysts prepared by aerosol-assisted sol-gel

, Authors: Giovanni Pampararo, Gabriella Garbarino, Paola Riani, Vit Vykoukal, Guido Busca, Damien Debecker
Version undefined posted 18 January 2023
Posted
Jan 18, 2023
10.26434/chemrxiv-2023-d5pxk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electrochemical logic to synthesize disilanes and oligosilanes from chlorosilanes

, Authors: weiyang guan, Lingxiang Lu, Qifeng Jiang, Alexandra Gittens, Yi Wang, Luiz Novaes, Rebekka Klausen, Song Lin
Version undefined posted 18 January 2023
Posted
Jan 18, 2023
10.26434/chemrxiv-2023-wrsqc-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and Structure-Activity Relationship Studies of C(13)-Desmethylene-(−)-Zampanolide Analogs

, Authors: Tobias Michael Brütsch, Etienne Cotter, Daniel Lucena-Agell, Mariano Redondo-Horcajo, Carolina Davies, Bernhard Pfeiffer, Sandro Pagani, Simone Berardozzi, J. Fernando Díaz, John H. Miller, Karl-Heinz Altmann
Version undefined posted 18 January 2023
Posted
Jan 18, 2023
10.26434/chemrxiv-2023-mfxxz-v2
 
Category: Catalysis
,
Working Paper
, Title:

Room Temperature Cu-Catalyzed Amination of Aryl Bromides Enabled by DFT-Guided Ligand Design

, Authors: Seoung-Tae Kim, Michael J. Strauss, Albert Cabré, Stephen L. Buchwald
Version undefined posted 18 January 2023
Posted
Jan 18, 2023
10.26434/chemrxiv-2023-090f6
 
Category: Catalysis
,
Working Paper
, Title:

Toward a hydrogen-free reductive catalytic fractionation of wheat straw biomass

, Authors: Filippo Brienza, Korneel Van Aelst, François Devred, Delphine Magnin, Bert Sels, Patrick Gerin, Iwona Cybulska, Damien Debecker
Version undefined posted 18 January 2023
Posted
Jan 18, 2023
10.26434/chemrxiv-2023-928dq
 
Category: Physical Chemistry
,
Working Paper
, Title:

Photochemical Upconversion in Solution: The Role of Oxygen and Magnetic Field Response

, Authors: Roslyn Forecast, Francesco Campaioli, Timothy W. Schmidt, Jared H. Cole
Version undefined posted 18 January 2023
Posted
Jan 18, 2023
10.26434/chemrxiv-2022-qz1zl-v2
 
Category: Materials Science
,
Working Paper
, Title:

A Multi-modal Pre-training Transformer for Universal Transfer Learning in Metal-Organic Frameworks

, Authors: Yeonghun Kang, Hyunsoo Park, Berend Smit, Jihan Kim
Version undefined posted 18 January 2023
Posted
Jan 18, 2023
10.26434/chemrxiv-2022-hcjzc-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

The First Total Synthesis of Tanzawaic Acid B

, Authors: Takatsugu Murata, Hisazumi Tsutsui, Takumi Yoshida, Hirokazu Kubota, Shintaro Hiraishi, Hiyo Natsukawa, Yuki Suzuki, Daiki Hiraga, Takahiro Mori, Yutaro Maekawa, Satoru Tateyama, Kiyotaka Toyoyama, Keiichi Ito, Kyohei Suzuki, Keita Yonekura, Natsumi Shibata, Teruyuki Sato, Yasutaka Tasaki, Takehiko Inohana, Atsuhiro Takano, Naoki Egashira, Masaki Honda, Yuma Umezaki, Isamu Shiina
Version undefined posted 18 January 2023
Posted
Jan 18, 2023
10.26434/chemrxiv-2022-p8hxs-v3
 
Category: Catalysis
,
Working Paper
, Title:

Model-Driven Design of Redox Mediators: Quantifying the Impact of Quinone Structure on Bioelectrocatalytic Activity with Glucose Oxidase

, Authors: Lincoln Mtemeri, David Hickey
Version undefined posted 18 January 2023
Posted
Jan 18, 2023
10.26434/chemrxiv-2023-tk505
 
Category: Materials Chemistry
,
Working Paper
, Title:

Variable Amine Spacing Determines Depolymerization Rate in Polydiketoenamines

, Authors: Alex Epstein, Jeremy Demarteau, Brett Helms, Kristin Persson
Version undefined posted 18 January 2023
Posted
Jan 18, 2023
10.26434/chemrxiv-2023-z799b
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Graph Convolutional Network for Elution Order Prediction in Chromatographic Enantioseparation

, Authors: Casey Galvin, Kanji Nagai, Yu Kaneko, Shinya Yuki
Version undefined posted 18 January 2023
Posted
Jan 18, 2023
10.26434/chemrxiv-2023-1nfxl
 
Category: Physical Chemistry
,
Working Paper
, Title:

Kinetics and Mechanisms of Pressure-induced Ice Amorphization and Polyamorphic Transitions in a Machine-learned Coarse-Grained Water Model

, Authors: Debdas Dhabal, Valeria Molinero
Version undefined posted 18 January 2023
Posted
Jan 18, 2023
10.26434/chemrxiv-2023-llft6
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Sarglamides A–E, Indolidinoid-Monoterpenoid Hybrids with Anti-Neuroinflammatory Activity from a Sarcandra Species

, Authors: Bin Zhou, Qi Gong, Yan Fu, Jun-Su Zhou, Hai-Yan Zhang, Jian-Min Yue
Version undefined posted 18 January 2023
Posted
Jan 18, 2023
10.26434/chemrxiv-2023-4hpzm
 
Category: Organic Chemistry
,
Working Paper
, Title:

General and Scalable Approach to Trifluoromethyl-substituted Cyclopropanes

, Authors: Pavel Mykhailiuk, Volodymyr Ahunovych, Anton Klipkov, Maksym Bugera, Karen Tarasenko, Serhii Trofymchuk, Oleh Stanko, Andrii Boretskyi, Mykola Zheludenko, Iryna Sadkova
Version undefined posted 18 January 2023
Posted
Jan 18, 2023
10.26434/chemrxiv-2023-qp012
 
Category: Organic Chemistry
,
Working Paper
, Title:

Masked alkynes for synthesis of threaded carbon chains

, Authors: Connor Patrick, Yueze Gao, Prakhar Gupta, Amber Thompson, Anthony Parker, Harry Anderson
Version undefined posted 18 January 2023
Posted
Jan 18, 2023
10.26434/chemrxiv-2023-cdlwl
 
Category: Nanoscience
,
Working Paper
, Title:

Employing Surface Curvature for Spatially Resolved X-Ray Reflectivity: Graphene Domains on Liquid Copper

, Authors: Valentina Belova, Maciej Jankowski, Mehdi Saedi, Irene Groot, Gilles Renaud, Oleg Konovalov
Version undefined posted 18 January 2023
Posted
Jan 18, 2023
10.26434/chemrxiv-2023-5z152
 
Category: Materials Science
,
Working Paper
, Title:

Total Disruption of Au Cores and the Formation of Hollow Voids in Au-Pt Bimetallic Nanoparticles

, Authors: Hyon-Min Song, Dalaver H. Anjum, Jeffrey I. Zink
Version undefined posted 18 January 2023
Posted
Jan 18, 2023
10.26434/chemrxiv-2023-5chkk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Virtual screening of knottin and defensin peptides perceives hits against the SARS CoV-2 RBD domain and hACE2 interaction

, Authors: Nitesh Tripathi, Anupam Bandyopadhyay
Version undefined posted 18 January 2023
Posted
Jan 18, 2023
10.26434/chemrxiv-2023-5p74j
 
Category: Chemical Education
,
Working Paper
, Title:

Five Years of ChemRxiv: Where We Are and Where We Go From Here

, Authors: Benjamin Mudrak, Sara Bosshart, Wolfram Koch, Allison Leung, Donna Minton, Mitsuo Sawamoto, Sarah Tegen
Version undefined posted 18 January 2023
Posted
Jan 18, 2023
10.26434/chemrxiv-2022-w0jzh-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Antimony-bismuth alloying: the key to a major boost in the efficiency of lead-free perovskite-inspired indoor photovoltaics

, Authors: Basheer Al-Anesi, G. Krishnamurthy Grandhi, Adriana Pecoraro, Vipinraj Sugathan, N.S.M. Viswanath, Harri Ali-Löytty, Maning Liu, Tero-Petri Ruoko, Kimmo Lahtonen, Debjit Manna, Sami Toikkonen, Ana Belén Muñoz-García, Michele Pavone, Paola Vivo
Version undefined posted 19 January 2023
Posted
Jan 19, 2023
10.26434/chemrxiv-2023-nb5jj
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Hydrophilic interaction liquid chromatography coupled with tandem mass spectrometry method for quantification of five phospholipid classes in various matrices

, Authors: Nicolas Mazzella, Aurélie Moreira, Mélissa Eon, Arthur Médina, Débora Millan-Navarro, Nicolas Creusot
Version undefined posted 19 January 2023
Posted
Jan 19, 2023
10.26434/chemrxiv-2022-41xlq-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Virtual screening of ultra-large chemical libraries identifies cell-permeable small-molecule inhibitors of a “non-druggable” target, STAT3 N-terminal domain

, Authors: Pedro Andrade Bonilla, Cody Hoop, Karen Stefanisko, Sergey Tarasov, Sourav Sinha, Marc Nicklaus, Nadya Tarasova
Version undefined posted 19 January 2023
Posted
Jan 19, 2023
10.26434/chemrxiv-2023-c1n52-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Size and Composition Dependent Electronic, Structural and Optical Properties of Transition Metal Dichalcogenide Nanoflakes

, Authors: Paresh Rout, Vignesh Balaji, Nesta Benno, Shalini Tomar, Varadharajan Srinivasan
Version undefined posted 19 January 2023
Posted
Jan 19, 2023
10.26434/chemrxiv-2023-sxd5h
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Feature selection in molecular graph neural networks based on quantum chemical approaches

, Authors: Daisuke Yokogawa, Kayo Suda
Version undefined posted 19 January 2023
Posted
Jan 19, 2023
10.26434/chemrxiv-2022-lzmrc-v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Calculation of the ELF in the excited state with single determinant methods

, Authors: Andrea Echeverri, Miguel Gallegos, Tatiana Gómez, Angél Martín Pendás, Carlos Cárdenas
Version undefined posted 19 January 2023
Posted
Jan 19, 2023
10.26434/chemrxiv-2023-bf0l3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Simultaneous Detection of L-lactate and D-glucose Using DNA Aptamers in Human Blood Serum

, Authors: Po-Jung Jimmy Huang, Juewen Liu
Version undefined posted 19 January 2023
Posted
Jan 19, 2023
10.26434/chemrxiv-2023-0kjqq
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Scalable Total Synthesis of Portimine A and B Reveals the Basis of Their Potent and Selective Anti-cancer Activity

, Authors: Junchen Tang, Weichao Li, Tzu-Yuan Chiu, Zengwei Luo, Christine Chong, Qijia Wei, Francisco Martínez-Peña, Nathalia Gazaniga, Yi Yang See, Luke Lairson, Christopher Parker, Phil Baran
Version undefined posted 19 January 2023
Posted
Jan 19, 2023
10.26434/chemrxiv-2023-w286t
 
Category: Energy
,
Working Paper
, Title:

Hydride-Enhanced Plating and Stripping of Aluminum from Triflate -Based Organic Electrolytes

, Authors: Zaher Slim, Erik Menke
Version undefined posted 19 January 2023
Posted
Jan 19, 2023
10.26434/chemrxiv-2022-sv3gn-v4
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Microprobe-Capture In-Emitter Elution: An Affinity Capture Technique to Directly Couple a Label-Free Optical Sensing Technology with Mass Spectrometry for Top-Down Protein Analysis

, Authors: Ruben Yiqi Luo, Samuel Yang
Version undefined posted 19 January 2023
Posted
Jan 19, 2023
10.26434/chemrxiv-2022-9bjg0-v4
 
Category: Materials Science
,
Working Paper
, Title:

Mechanical deformation affects the condensation of counterions in highly swollen polyelectrolyte hydrogels.

, Authors: Muzaffar Rafique, Aykut Erbas
Version undefined posted 19 January 2023
Posted
Jan 19, 2023
10.26434/chemrxiv-2023-10jnh
 
Category: Nanoscience
,
Working Paper
, Title:

Optical binding-driven micropatterning and photo-sculpting with silver nanorods

, Authors: M. Carmen Gonzalez-Garcia, Emilio Garcia-Fernandez, Jose L. Hueso, Pedro M. R. Paulo, Angel Orte
Version undefined posted 19 January 2023
Posted
Jan 19, 2023
10.26434/chemrxiv-2023-x2kjg
 
Category: Catalysis
,
Working Paper
, Title:

Experimental and Theoretical Insights into Bienzymatic Cascade for Mediatorless Bioelectrochemical Ethanol Oxidation with Alcohol and Aldehyde Dehydrogenases

, Authors: Taiki Adachi, Tomoko Miyata, Fumiaki Makino, Hideaki Tanaka, Keiichi Namba, Kenji Kano, Keisei Sowa, Yuki Kitazumi, Osamu Shirai
Version undefined posted 19 January 2023
Posted
Jan 19, 2023
10.26434/chemrxiv-2023-wcpzh
 
Category: Materials Chemistry
,
Working Paper
, Title:

Porous film impregnation method for record-efficiency visible-to-UV photon upconversion and subsolar light harvesting

, Authors: Naoyuki Harada, Masanori Uji, Baljeet Singh, Nobuo Kimizuka, Nobuhiro Yanai
Version undefined posted 19 January 2023
Posted
Jan 19, 2023
10.26434/chemrxiv-2023-jplm7
 
Category: Polymer Science
,
Working Paper
, Title:

Epidermis-Inspired Porous Polymer Films Grown in situ from Hydrogel Surfaces

, Authors: Mengnan Zhang, Karen Hakobyan, Kaiqi Pan, Shuhua Peng, Shuying Wu, Xiaojing Hao, Zhen Jiang, Kang Liang, Jiangtao Xu
Version undefined posted 19 January 2023
Posted
Jan 19, 2023
10.26434/chemrxiv-2023-4xt14
 
Category: Energy
,
Working Paper
, Title:

High-Capacity and High-Stability Electrochemical CO2 Capture Cell with Coupled Electricity Storage

, Authors: Pan Wang, Shuai Pang, Shijian Jin, Fengcun Yang, Maia Alberts, Lu Li, Dawei Xi, Roy Gordon, Michael Aziz, Yunlong Ji
Version undefined posted 19 January 2023
Posted
Jan 19, 2023
10.26434/chemrxiv-2023-cnwf0
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

COOPERATIVE H2 ACTIVATION AT A NICKEL(0)-OLEFIN CENTER

, Authors: María L. G. Sansores-Paredes, Martin Lutz, Marc-Etienne Moret
Version undefined posted 19 January 2023
Posted
Jan 19, 2023
10.26434/chemrxiv-2023-527dl
 
Category: Materials Chemistry
,
Working Paper
, Title:

P-T phase diagram of phosphorus revisited

, Authors: Vladimir L. Solozhenko, Vladimir Turkevich
Version undefined posted 19 January 2023
Posted
Jan 19, 2023
10.26434/chemrxiv-2023-1h2z1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

The Stereochemistry of the Reactions between Palladacycle Complexes and Primary Alkyl Iodides

, Authors: Xinyu Xu, Lei Jiao
Version undefined posted 19 January 2023
Posted
Jan 19, 2023
10.26434/chemrxiv-2023-zjhqq
 
Category: Energy
,
Review
, Title:

Metal–Organic Frameworks for Fast Electrochemical Energy Storage: Mechanisms and Opportunities

, Authors: Chulgi Nathan Hong, Audrey Crom, Jeremy I. Feldblyum, Maria R. Lukatskaya
Version undefined posted 20 January 2023
Posted
Jan 20, 2023
10.26434/chemrxiv-2023-7n6cj
 
Category: Materials Chemistry
,
Working Paper
, Title:

The Role of Water in Carbon Dioxide Adsorption in Porphyrinic Metal-Organic Frameworks

, Authors: Bettina Baumgartner, P. Tim Prins, Jaap N. Louwen, Matteo Monai, Bert M. Weckhuysen
Version undefined posted 20 January 2023
Posted
Jan 20, 2023
10.26434/chemrxiv-2023-h1q45
 
Category: Organic Chemistry
,
Working Paper
, Title:

Anaerobic Hydroxylation of C(sp3)–H Bonds Enabled by the Synergistic Nature of Photoexcited Nitroarenes

, Authors: Joshua Paolillo, Alana Duke, Emma Gogarnoiu, Dan Wise, Marvin Parasram
Version undefined posted 20 January 2023
Posted
Jan 20, 2023
10.26434/chemrxiv-2022-285bs-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

QD3SET-1: A Database with Quantum Dissipative Dynamics Data Sets

, Authors: Arif Ullah, Luis E. Herrera Rodr ́iguez, Pavlo O. Dral, Alexei A. Kananenka
Version undefined posted 20 January 2023
Posted
Jan 20, 2023
10.26434/chemrxiv-2023-tb8tg
 
Category: Polymer Science
,
Working Paper
, Title:

Evaluation of polymers for stabilization pavements soils

, Authors: Mariko Mohamed, Moussa Tamboura
Version undefined posted 20 January 2023
Posted
Jan 20, 2023
10.26434/chemrxiv-2023-ln35f
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Anti-ohmic Nanoconductors: Myth, Reality and Promise

, Authors: Ashima Bajaj, Md. Ehesan Ali
Version undefined posted 20 January 2023
Posted
Jan 20, 2023
10.26434/chemrxiv-2021-bf1nx-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Reaching the 5% theoretical limit of fluorescent OLEDs with push-pull benzophospholes

, Authors: Nicolas Ledos, Denis Tondelier, Bernard Geffroy, Denis Jacquemin, Pierre-Antoine Bouit, Muriel Hissler
Version undefined posted 20 January 2023
Posted
Jan 20, 2023
10.26434/chemrxiv-2023-nnfhh
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

On the molecular dynamic of quercetin and chitosan behavior in water and 1-octhanol at different temperatures

, Authors: Ricardo Stefani, Isabelle Silva Aguiar
Version undefined posted 20 January 2023
Posted
Jan 20, 2023
10.26434/chemrxiv-2023-5fkn5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of 1,6/7-(NO2)2Perylenediimide and 1,6/7-(NH2)2Perylenediimide: Regioisomerically Pure Materials for Organic Electronics

, Authors: Adèle Gapin, Arthur David, Magali Allain, Dorian Masson, Olivier Alévêque, Thomas Ave, Laura Le Bras, Pietrick Hudhomme, Antoine Goujon
Version undefined posted 20 January 2023
Posted
Jan 20, 2023
10.26434/chemrxiv-2023-6hqsj
 
Category: Catalysis
,
Working Paper
, Title:

Nickel Catalyzed Cross Coupling of Aryl and Alkenyl Triflates with Alkyl Thiols

, Authors: Regina Oechsner, Ivo Lindenmaier, Ivana Fleischer
Version undefined posted 20 January 2023
Posted
Jan 20, 2023
10.26434/chemrxiv-2023-7632g
 
Category: Physical Chemistry
,
Working Paper
, Title:

Triplet Dynamic Nuclear Polarization of Pyruvate via Supramolecular Chemistry

, Authors: Tomoyuki Hamachi, Koki Nishimura, Keita Sakamoto, Yusuke Kawashima, Hironori Kouno, Shunsuke Sato, Go Watanabe, Kenichiro Tateishi, Tomohiro Uesaka, Nobuhiro Yanai
Version undefined posted 20 January 2023
Posted
Jan 20, 2023
10.26434/chemrxiv-2023-9rkjf
 
Category: Catalysis
,
Working Paper
, Title:

Reductive Asymmetric Aza-Mislow-Evans Rearrangement by 1,3,2-Diazaphospholene Catalysis

, Authors: Nicolai Cramer, Guoting Zhang
Version undefined posted 20 January 2023
Posted
Jan 20, 2023
10.26434/chemrxiv-2023-4lsvh
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The Rational Design of Highly Potent and Selective Covalent MAP2K7 Inhibitors

, Authors: Karl Scheidt, Dalton Kim, Meghan Orr, Ada Kwong, Kristine Deibler, Hasan Munshi, Cory Bridges, Taylor Chen, Xiaoyu Zhang, Daniel Lacorazza
Version undefined posted 23 January 2023
Posted
Jan 23, 2023
10.26434/chemrxiv-2023-8l10w
 
Category: Catalysis
,
Working Paper
, Title:

A Fully Biocatalytic Approach to Angiopterlactone B Based on a Chemoinspired Artificial in Vitro Metabolism

, Authors: Alexander Kiefer, Yu-Chang Liu, Rebecca Gummerer, Christina Jäger, Jan Deska
Version undefined posted 23 January 2023
Posted
Jan 23, 2023
10.26434/chemrxiv-2023-5n8l4-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Effects of Epitranscriptomic RNA Modifications on the Catalytic Activity of SARS-CoV-2 Replication Complex

, Authors: Alexander Apostle, Yipeng Yin, Komal Chillar, Adikari M. D. N. Eriyagama, Reed Arneson, Emma Burke, Shiyue Fang, Yinan Yuan
Version undefined posted 23 January 2023
Posted
Jan 23, 2023
10.26434/chemrxiv-2022-rsm6s-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Time-Resolved Electron Paramagnetic Resonance Spectrometer Based on Ultrawide Single-Sideband Phase-Sensitive Detection

, Authors: Shixue Zhang, Shengqi Zhou, Lei Jiao, Xingwei Guo
Version undefined posted 23 January 2023
Posted
Jan 23, 2023
10.26434/chemrxiv-2023-fqnv2
 
Category: Polymer Science
,
Working Paper
, Title:

Nucleophile responsive charge-reversing polycations for pDNA transfection

, Authors: Reece W. Lewis, Aswin Muralidharan, Benjamin Klemm, Pouyan E. Boukany, Rienk Eelkema
Version undefined posted 23 January 2023
Posted
Jan 23, 2023
10.26434/chemrxiv-2023-4dz2z
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Solar driven in-air plasma discharge for effective activation of water flow through self-suction mechanism

, Authors: Yawen Gao, Hongbo Shi, Ziya Saedi, Binglin Zeng, Xuehua Zhang
Version undefined posted 23 January 2023
Posted
Jan 23, 2023
10.26434/chemrxiv-2023-t4mxc
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Flow-based approach for scalable fabrication of Ag nanostructured substrate as a platform for surface-enhanced Raman scattering

, Authors: Chiranjeevi Kanike, Hongyan Wu, Zaibudeen A.W., Yanan Li, Zixiang Wei, Larry D. Unsworth, Arnab Atta, Xuehua Zhang
Version undefined posted 23 January 2023
Posted
Jan 23, 2023
10.26434/chemrxiv-2023-j1nbr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Quantum Chemical Study on the Anti-SARS-CoV-2 Activity of TMPRSS2 Inhibitors

, Authors: Akihiro Kondo, Kazuhiro J. Fujimoto, Takeshi Yanai
Version undefined posted 23 January 2023
Posted
Jan 23, 2023
10.26434/chemrxiv-2023-3q2k1
 
Category: Physical Chemistry
,
Working Paper
, Title:

High-Resolution Photoelectron Spectroscopy of Vibrationally Excited Vinoxide Anions

, Authors: Jascha A. Lau, Martin DeWitt, Mark A. Boyer, Mark C. Babin, Tonia Solomis, Max Grellmann, Knut R. Asmis, Anne B. McCoy, Daniel M. Neumark
Version undefined posted 23 January 2023
Posted
Jan 23, 2023
10.26434/chemrxiv-2023-58g0x
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ab initio chemical kinetics of Isopropyl acetate oxidation with OH radicals

, Authors: Mohamed Abdel-Rahman, Mohamed Mahmoud, Abolfazl Shiroudi, Mohamed Shibl
Version undefined posted 23 January 2023
Posted
Jan 23, 2023
10.26434/chemrxiv-2023-trsps
 
Category: Catalysis
,
Working Paper
, Title:

Hybrid Catalysts for Enantioselective Photo-Phosphoric Acid Catalysis

, Authors: Alessa Rolka, Burkhard Koenig, Dean Toste
Version undefined posted 23 January 2023
Posted
Jan 23, 2023
10.26434/chemrxiv-2023-0v38p
 
Category: Materials Science
,
Working Paper
, Title:

How beam damage can skew synchrotron operando studies of batteries

, Authors: Thibaut Jousseaume, Jean-François Colin, Marion Chandesris, Sandrine Lyonnard, Samuel Tardif
Version undefined posted 23 January 2023
Posted
Jan 23, 2023
10.26434/chemrxiv-2023-rfp8j
 
Category: Materials Chemistry
,
Working Paper
, Title:

Comparative Analyses of Data Driven Machine Learning Models for TADF Emitters

, Authors: Kalishankar Bhattacharyya
Version undefined posted 23 January 2023
Posted
Jan 23, 2023
10.26434/chemrxiv-2023-zj3tv
 
Category: Organic Chemistry
,
Working Paper
, Title:

General access to cubanes: ideal bioisosteres of ortho-, meta-, and para-substituted benzenes

, Authors: Mario P. Wiesenfeldt, James. A. Rossi-Ashton, Ian B. Perry, Johannes Diesel, Olivia L. Garry, Florian Bartels, Susannah C. Coote, Xiaoshen Ma, Charles S. Yeung, David Jonathan Bennett, David W. C. MacMillan
Version undefined posted 23 January 2023
Posted
Jan 23, 2023
10.26434/chemrxiv-2023-89jlx
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Identification of the Veterinary Sedative Medetomidine in Combination with Opioids and Xylazine in Maryland

, Authors: Edward Sisco, Meghan Appley
Version undefined posted 23 January 2023
Posted
Jan 23, 2023
10.26434/chemrxiv-2023-c4q7f
 
Category: Materials Science
,
Working Paper
, Title:

Critical micelle concentration and partition coefficient of mixed micelles: Analysis of ternary systems based on Markov chain model and simple mixture model

, Authors: Nozomu Suzuki, Daisuke Taura, Yuta Komichi
Version undefined posted 23 January 2023
Posted
Jan 23, 2023
10.26434/chemrxiv-2022-b7n7q-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Rapid Detection of Ag (I) via Size Induced Photoluminescence Quenching of Biocompatible Green Emitting L-Tryptophan Scaffolded Copper Nanocluster

, Authors: Aarya ., Telna Thomas, Bibhu Ranjan Sarangi, Supratik Sen Mojumdar
Version undefined posted 23 January 2023
Posted
Jan 23, 2023
10.26434/chemrxiv-2023-rq2wl
 
Category: Physical Chemistry
,
Working Paper
, Title:

In-House Fabrication of 1.3 to 7 mm MAS Drive Caps using Desktop 3D Printers

, Authors: Cyriaque Amerein, Utsab Banerjee, Zhenfeng Pang, Wenqing Lu, Vanessa Pimenta, Kong Ooi Tan
Version undefined posted 23 January 2023
Posted
Jan 23, 2023
10.26434/chemrxiv-2022-mmj3v-v2
 
Category: Catalysis
,
Working Paper
, Title:

Modelling Anion Poisoning during Oxygen Reduction on Pt Near-Surface Alloys

, Authors: Amanda Schramm Petersen, Kim Degn Jensen, Hao Wan, Alexander Bagger, Ib Chorkendorff, Ifan E.L. Stephens, Jan Rossmeisl, María Escudero-Escribano
Version undefined posted 23 January 2023
Posted
Jan 23, 2023
10.26434/chemrxiv-2022-m00xc-v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Integral scattering microscopy of single molecules beyond quantum noise limit

, Authors: Yi Sun, Jingan Wang, Qiang Zeng, Yuting Yang, Cheng Zhang, Jinghong Li, Hui Yu
Version undefined posted 24 January 2023
Posted
Jan 24, 2023
10.26434/chemrxiv-2023-3mfnd
 
Category: Catalysis
,
Working Paper
, Title:

Ligand-Enabled Gold-Catalyzed C(sp2)–O Cross-Coupling Reactions

, Authors: Nitin T. Patil, Avishek Das
Version undefined posted 24 January 2023
Posted
Jan 24, 2023
10.26434/chemrxiv-2023-mwddk
 
Category: Energy
,
Working Paper
, Title:

Scaling Supercapacitive Swing Adsorption of CO2 Using Bipolar Electrode Stacks

, Authors: Jiajie Li, Muhammad Bilal, Kai Landskron
Version undefined posted 24 January 2023
Posted
Jan 24, 2023
10.26434/chemrxiv-2023-62xjd
 
Category: Chemical Education
,
Working Paper
, Title:

Magnetic “Coulomb” Barrier

, Authors: Raymond Walsh
Version undefined posted 24 January 2023
Posted
Jan 24, 2023
10.26434/chemrxiv-2023-8xxrl
 
Category: Materials Science
,
Working Paper
, Title:

Understanding correlation between structure and entangled photon pair properties with metal-organic frameworks

, Authors: Sanoj Raj, Rubén A. Fritz, Felipe Herrera, Yamil J. Colón
Version undefined posted 24 January 2023
Posted
Jan 24, 2023
10.26434/chemrxiv-2023-ljqrp
 
Category: Materials Chemistry
,
Working Paper
, Title:

Modulating entropic driving forces to promote high lithium mobility in solid organic electrolytes

, Authors: Jack McAlpine, Alex Bloemendal, Jeremy Dahl, Robert Carlson, Ilia Guzei, Catherine Clewett, Boryslav Tkachenko, Peter Schreiner, Matthew Gebbie
Version undefined posted 24 January 2023
Posted
Jan 24, 2023
10.26434/chemrxiv-2023-nnm6k
 
Category: Materials Science
,
Review
, Title:

Iron Oxide Fe3O4 Nanoparticles for Electromagnetic Shielding

, Authors: Amelia Carolina Sparavigna
Version undefined posted 24 January 2023
Posted
Jan 24, 2023
10.26434/chemrxiv-2023-g9bkz-v2
 
Category: Energy
,
Working Paper
, Title:

An alternating quark ball-and-stick model of nuclear structure

, Authors: Raymond Walsh
Version undefined posted 24 January 2023
Posted
Jan 24, 2023
10.26434/chemrxiv-2022-2djbc-v12
 
Category: Polymer Science
,
Working Paper
, Title:

Open Macromolecular Genome: Generative Design of Synthetically Accessible Polymers

, Authors: Seonghwan Kim, Charles Schroeder, Nicholas Jackson
Version undefined posted 24 January 2023
Posted
Jan 24, 2023
10.26434/chemrxiv-2023-3hn5r
 
Category: Materials Chemistry
,
Working Paper
, Title:

Exploring the Design of Superradiant J-Aggregates from Amphiphilic Monomer Units

, Authors: Austin Bailey, Arundhati Deshmukh, Nadine Bradbury, Timothy Atallah, Monica Pengshung, Ulugbek Barotov, Jillian Williams, Ellen Sletten, Justin Caram
Version undefined posted 24 January 2023
Posted
Jan 24, 2023
10.26434/chemrxiv-2021-rjmvz-v4
 
Category: Catalysis
,
Working Paper
, Title:

Exploring Cuneanes as Benzene Isosteres and Energetic Materials: Scope and Mechanistic Investigations into Regioselective Rear-rangements from Cubanes

, Authors: Jeong-Yu Son, Santeri Aikonen, Nathan Morgan, Alexander Harmata, Jesse Sabatini, Rosario Sausa, Edward Byrd, Daniel Ess, Robert Paton, Corey Stephenson
Version undefined posted 24 January 2023
Posted
Jan 24, 2023
10.26434/chemrxiv-2023-0xn9c
 
Category: Polymer Science
,
Working Paper
, Title:

Conductive Polymers to ‘Wire’ the Microbial Electronics Interface

, Authors: Alec Agee, Gordon Pace, Victoria Yang, Rachel Segalman, Ariel Furst
Version undefined posted 24 January 2023
Posted
Jan 24, 2023
10.26434/chemrxiv-2023-dnqpd
 
Category: Energy
,
Working Paper
, Title:

Exploring Eutectic Mixing of Quinones for Engineering High Energy-Density Electrolytes

, Authors: Emily Penn, Antonio Baclig, Devi Ganapathi, William Chueh
Version undefined posted 24 January 2023
Posted
Jan 24, 2023
10.26434/chemrxiv-2023-cql2m-v2
 
Category: Catalysis
,
Working Paper
, Title:

Aromatic aldehydes as tuneable and ppm level potent promoters for zeolite catalysed methanol dehydration to DME

, Authors: Glenn Sunley, Zhiqiang Yang, Benjamin Dennis-Smither, Corneliu Buda, Amie Easey, Fiona Jackson, Gregory Price, Neil Sainty, Xingzhi Tan, Zhuoran Xu
Version undefined posted 24 January 2023
Posted
Jan 24, 2023
10.26434/chemrxiv-2023-42p1j-v2
 
Category: Catalysis
,
Working Paper
, Title:

In-Situ Liquid Phase Transmission Electron Microscopy and Electron Diffraction Provides Mechanistic Insight into Electrochemical CO2 Reduction on Palladium/Palladium Hydride Catalysts

, Authors: Ahmed Abdellah, Fatma Ismail, Oliver Siig, Jie Yang, Carmen Andrei, LIza DiCecco, Amirhossein Rakhsha, Kholoud Salem, Kathryn Grandfield, Nabil Bassim, Robert Black, Georg Kastlunger, Leyla Soleymani, Drew Higgins
Version undefined posted 24 January 2023
Posted
Jan 24, 2023
10.26434/chemrxiv-2023-t0b00
 
Category: Polymer Science
,
Working Paper
, Title:

RAFT polymerization by the radical decarboxylation of carboxylic acids

, Authors: Meri Ayurini, Joel Francis Brolan Hooper
Version undefined posted 24 January 2023
Posted
Jan 24, 2023
10.26434/chemrxiv-2023-w6lkp
 
Category: Energy
,
Working Paper
, Title:

Ambient Photovoltaics for Self-Powered and Self-Aware IoT

, Authors: Hannes Michaels, Michael Rinderle, Richard Freitag, Iacopo Benesperi, Alessio Gagliardi, Marina Freitag
Version undefined posted 24 January 2023
Posted
Jan 24, 2023
10.26434/chemrxiv-2023-936js
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

GPU-Enhanced DFTB Metadynamics for Efficiently Predicting Free Energies of Biochemical Systems

, Authors: Anshuman Kumar, Pablo Arantes, Aakash Saha, Giulia Palermo, Bryan Wong
Version undefined posted 24 January 2023
Posted
Jan 24, 2023
10.26434/chemrxiv-2023-vbdgm
 
Category: Catalysis
,
Working Paper
, Title:

The promotional role of Mn in CO2 hydrogenation over Rh-based catalysts from a surface organometallic chemistry approach

, Authors: Wei Zhou, Scott R. Docherty, Christian Ehinger, Xiaoyu Zhou, Christophe Copéret
Version undefined posted 24 January 2023
Posted
Jan 24, 2023
10.26434/chemrxiv-2023-d0gpc
 
Category: Chemical Education
,
Working Paper
, Title:

Modeling the Coulomb barrier and fusion reaction with alternating/unequal electromagnetic fields

, Authors: Raymond Walsh
Version undefined posted 25 January 2023
Posted
Jan 25, 2023
10.26434/chemrxiv-2023-81b7f
 
Category: Organic Chemistry
,
Working Paper
, Title:

An “Ideal” Bioisoster of the para-substituted Phenyl Ring

, Authors: Pavel Mykhailiuk, Vadym Levterov, Yaroslav Panasyuk, Kateryna Sahun, Olexander Stashkevich, Valentyn Badlo, Oleg Shablykin, Iryna Sadkova, Lina Bortnichuk, Oleksii Klymenko-Ulianov, Yuliia Holota, Julia Bas
Version undefined posted 25 January 2023
Posted
Jan 25, 2023
10.26434/chemrxiv-2023-rbgz3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Local N-electron valence state perturbation theory using pair-natural orbitals based on localized virtual molecular orbitals

, Authors: Kazuma Uemura, Masaaki Saitow, Takaki Ishimaru, Takeshi Yanai
Version undefined posted 25 January 2023
Posted
Jan 25, 2023
10.26434/chemrxiv-2023-5vf9x
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Enhanced liposomal drug delivery via membrane fusion triggered by dimeric coiled-coil peptides

, Authors: Ye Zeng, MengJie Shen, Ankush Singhal, Geert Jan Sevink, Niek Crone, Aimee Boyle, alexander kros
Version undefined posted 25 January 2023
Posted
Jan 25, 2023
10.26434/chemrxiv-2023-4l9tl
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Impact of Sodium Pyruvate on the Electrochemical Reduction of NAD+ Biomimetics

, Authors: Chase Bruggeman, Karissa Gregurash, David Hickey
Version undefined posted 25 January 2023
Posted
Jan 25, 2023
10.26434/chemrxiv-2023-g8gd7
 
Category: Catalysis
,
Working Paper
, Title:

Competitive Isomerization and Catalyst Decomposition During Ring-Closing Metathesis

, Authors: Charles Killeen, Jie Liu, Harmen Zijlstra, Florian Maass, James Piers, Reid Adams, Allen G. Oliver, J. Scott McIndoe
Version undefined posted 25 January 2023
Posted
Jan 25, 2023
10.26434/chemrxiv-2023-lrg06
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Assessment of Adsorbate π-backbonding in Copper(I) Metal-Organic Frameworks via Multinuclear NMR Spectroscopy and Density Functional Theory Calculations

, Authors: Lena M. Funke, Romit Chakraborty, Kurtis M. Carsch, Martin Head-Gordon, Jeffrey R. Long, Jeffrey A. Reimer
Version undefined posted 25 January 2023
Posted
Jan 25, 2023
10.26434/chemrxiv-2023-8ppnv
 
Category: Catalysis
,
Working Paper
, Title:

Direct π-Activation vs. O-Activation in Halogen Bonding Catalysis

, Authors: Raphaël Robidas, Claude Legault
Version undefined posted 25 January 2023
Posted
Jan 25, 2023
10.26434/chemrxiv-2023-2n5dp
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Techno-economic assessment of a cost and quality-based algal biodiesel production process

, Authors: Steven Liu, Jean-Francois Hamel
Version undefined posted 25 January 2023
Posted
Jan 25, 2023
10.26434/chemrxiv-2023-182cb
 
Category: Organic Chemistry
,
Working Paper
, Title:

Copper-Catalyzed, Aerobic Aminooxygenation of N-Alkoxycinnamyl Carbamates via Substrate-Promoted Catalyst Activation

, Authors: Caitlyn P. McNichol, Ethan M. DeCicco, Amanda M. Canfield, Daniel P. Carstairs, Shauna M. Paradine
Version undefined posted 25 January 2023
Posted
Jan 25, 2023
10.26434/chemrxiv-2023-2shgz
 
Category: Catalysis
,
Working Paper
, Title:

Rate-Limiting Reaction of Dehydrogenative Dimerization of Ethanol to Ethyl Acetate and Hydrogen on Cu, Cu2, and Cu13 Clusters: Size Dependence

, Authors: Kang Sun, Zhipeng Wu, Ruitao Wu, Yifei Chen, Minhua Zhang, Lichang Wang
Version undefined posted 25 January 2023
Posted
Jan 25, 2023
10.26434/chemrxiv-2023-6w2qd
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exploring activity landscapes with extended similarity: is Tanimoto enough?

, Authors: Timothy Dunn, Edgar Lopez-Lopez, Taewon Kim, Jose Luis Medina Franco, Ramon Miranda-Quintana
Version undefined posted 25 January 2023
Posted
Jan 25, 2023
10.26434/chemrxiv-2023-ncl51
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Deconstructing the potency and cell-line selectivity of membranolytic anticancer peptides

, Authors: Cristina Martínez-Hernández, Mariana del Carmen Aguilera-Puga, Fabien Plisson
Version undefined posted 25 January 2023
Posted
Jan 25, 2023
10.26434/chemrxiv-2023-mdm1x
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Intrinsic Millisecond Kinetics of Polyethylene Pyrolysis via Pulse-Heated Analysis of Solid Reactions

, Authors: Isaac Mastalski, Nathan Sidhu, Ali Zolghadr, Saurabh Maduskar, Bryan Patel, Sundararajan Uppili, Tony Go, Ziwei Wang, Matthew Neurock, Paul Dauenhauer
Version undefined posted 25 January 2023
Posted
Jan 25, 2023
10.26434/chemrxiv-2023-m8f3j
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular insights into the Stereospecificity of Arginine in RNA tetraloop folding

, Authors: Amal Vijay, Arnab Mukherjee
Version undefined posted 25 January 2023
Posted
Jan 25, 2023
10.26434/chemrxiv-2023-bwsf6
 
Category: Materials Science
,
Working Paper
, Title:

Gaussian Approximation Potentials for Accurate Thermal Properties of Two-Dimensional Materials

, Authors: Tuğbey Kocabaş, Murat Keceli, Álvaro Vázquez-Mayagoitia, Cem Sevik
Version undefined posted 25 January 2023
Posted
Jan 25, 2023
10.26434/chemrxiv-2023-2xkpc
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Inhibition of Thiamine Diphosphate (ThDP)-dependent Enzymes by Triazole-based Thiamine Analogues

, Authors: Alex H. Y. Chan, Terence C. S. Ho, Imam Fathoni, Rebecca Pope, Kevin J. Saliba, Finian James Leeper
Version undefined posted 25 January 2023
Posted
Jan 25, 2023
10.26434/chemrxiv-2023-5qgth
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Influence of crystallographic structure and metal vacancies on the oxygen evolution reaction performance of Ni-based layered hydroxides

, Authors: Roger Sanchis-Gual, Diego Hunt, Camilo Jaramillo, Álvaro Seijas-Da Silva, Martín Mizrahi, Carlo Marini, Víctor Oestreicher, Gonzalo Abellán
Version undefined posted 25 January 2023
Posted
Jan 25, 2023
10.26434/chemrxiv-2023-r5zqx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

On the energy-specific photodissociation pathways of 14N2 and 14N15N isotopomers to N atoms of different reactivity: a quantum dynamical perspective

, Authors: Natalia Gelfand, Ksenia Komarova, Francoise Remacle, Raphael D. Levine
Version undefined posted 27 January 2023
Posted
Jan 27, 2023
10.26434/chemrxiv-2023-gcdwh
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

COVID-19: Attacks the 1-Beta Chain of Hemoglobin to Disrupt Respiratory Function and Escape Immunity by Capsid-Like System

, Authors: wenzhong liu, hualan li
Version undefined posted 27 January 2023
Posted
Jan 27, 2023
10.26434/chemrxiv-2021-dtpv3-v12
 
Category: Physical Chemistry
,
Working Paper
, Title:

Redox-controlled shunts in a synthetic chemical reaction cycle

, Authors: Anastasiia Sharko, Benjamin Spitzbarth, Thomas Hermans, Rienk Eelkema
Version undefined posted 27 January 2023
Posted
Jan 27, 2023
10.26434/chemrxiv-2023-z07tv
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Base-free synthesis of benchtop stable Ru(III)-NHC complexes from RuCl3·3H2O and their use as precursors for Ru(II)-NHC complexes

, Authors: Nida Shahid, Rahul Kumar Singh, Navdeep Srivastava, Amrendra K. Singh
Version undefined posted 27 January 2023
Posted
Jan 27, 2023
10.26434/chemrxiv-2022-zdmf1-v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Laboratory X-ray Emission Spectrometer for Phosphorus Kα and Kβ Study of Air-Sensitive Samples

, Authors: Gerald Seidler, Jared Abramson, Brandi Cossairt, Alexandra Velian, Ricardo Rivera-Maldonado, William Holden
Version undefined posted 27 January 2023
Posted
Jan 27, 2023
10.26434/chemrxiv-2023-8tf0r
 
Category: Organic Chemistry
,
Working Paper
, Title:

Monodirectional photocycle drives proton translocation

, Authors: Nol Duindam, Michelle van Dongen, Maxime Siegler, Sander Wezenberg
Version undefined posted 27 January 2023
Posted
Jan 27, 2023
10.26434/chemrxiv-2023-f7n5n
 
Category: Materials Chemistry
,
Working Paper
, Title:

Monolithic light concentration by core-shell TiO2 nanostructures templated by monodisperse polymer colloidal monolayers

, Authors: Rachel Cherry, Joseph Joel Muhanga, Hamed Mehrabi, Samuel Conlin, Robert Coridan
Version undefined posted 27 January 2023
Posted
Jan 27, 2023
10.26434/chemrxiv-2023-02d10
 
Category: Organic Chemistry
,
Working Paper
, Title:

Novel N(SCF3)(CF3)-Amines: Synthesis, Scalability and Stability

, Authors: Yi Yang, Nathalie Saffon-Merceron, Julien C. Vantourout, Anis Tlili
Version undefined posted 27 January 2023
Posted
Jan 27, 2023
10.26434/chemrxiv-2023-sq7tg
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Toward routine Kohn-Sham inversion using the "Lieb-response" approach

, Authors: Tim Gould
Version undefined posted 27 January 2023
Posted
Jan 27, 2023
10.26434/chemrxiv-2023-q6vd2-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Inducing Exraordinarily Piezoelectric Response via Homogeneous and Heterogeneous Functionalization of a Sc2C Nanosheet, A Quantum Chemical Investigation

, Authors: Khaled El-Kelany, Safwat Abdel-Azeim, Oliver Kuehn, Ahmed El-Zatahry, Mohamed Shibl
Version undefined posted 27 January 2023
Posted
Jan 27, 2023
10.26434/chemrxiv-2023-bjpp8
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Diarylidene-N-Methyl-4-Piperidone and Spirobibenzopyran Curcumin Analogues as Antioxidant and Anti-Inflammatory Pharmacophores

, Authors: R. Siva Kumar, Javier Mas-Rosario, Bishnu Joshi, Mayank Joshi, Angshuman Roy Choudhury, Swayamsiddha Kar, G. Nageswara Rao, Michelle Farkas
Version undefined posted 27 January 2023
Posted
Jan 27, 2023
10.26434/chemrxiv-2023-6h3sg
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Cooperativity between the Silver(I) and Iodine(III) Centers in Electrophilic Activation of Organic Substrates

, Authors: Mikhail V. Il’in, Denis A. Polonnikov, Alexander S. Novikov, Alexandra A. Sysoeva, Yana V. Safinskaya, Sevilya N. Yunusova, Dmitrii S. Bolotin
Version undefined posted 27 January 2023
Posted
Jan 27, 2023
10.26434/chemrxiv-2023-vwfnd
 
Category: Polymer Science
,
Working Paper
, Title:

Rapid Fabrication of Porous Amphiphilic Polyamides via Non-conventional Evaporation Induced Phase Separation

, Authors: Tao Wen, Yuting Gao, Jiajia Zhou, Jie Qiu, Shuo Wang, Joachim Loos, Dujin Wang, Xia Dong
Version undefined posted 27 January 2023
Posted
Jan 27, 2023
10.26434/chemrxiv-2023-nvqcx
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Lipase-mediated selective hydrolysis of lipid droplets in phase separated-liposomes

, Authors: Panagiota Papadopoulou, Rianne van der Pol, Niek van Hilten, Mohammad-Amin Moradi, Maria Ferraz, Johannes aerts, Nico Sommerdijk, Jelger Risselada, agur sevink, alexander kros
Version undefined posted 27 January 2023
Posted
Jan 27, 2023
10.26434/chemrxiv-2023-9q9wh-v3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Direct 4D Observations of Electrochemically Induced Intergranular Cracking in NMC811 Particles

, Authors: Huw C. W. Parks, Adam M. Boyce, Aaron Wade, Thomas M. M. Heenan, Chun Tan, Emilio Martínez-Pañeda, Paul R. Shearing, Dan J. L. Brett, Rhodri Jervis
Version undefined posted 27 January 2023
Posted
Jan 27, 2023
10.26434/chemrxiv-2023-h3lzv-v2
 
Category: Catalysis
,
Working Paper
, Title:

Manganese Catalysed Dehydrogenative Synthesis of Polyureas from Diformamide and Diamines

, Authors: Angus McLuskie, Claire Brodie, Michele Tricarico, Chang Gao, Gavin Peters, C Logan Mackay, Jin-Chong Tan, Amit Kumar
Version undefined posted 27 January 2023
Posted
Jan 27, 2023
10.26434/chemrxiv-2023-kkkpt
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cyclopropylcarbinyl-to-homoallyl carbocation equilibria influence the stereospecificity in the nucleophilic substitution of cyclopropylcarbinols

, Authors: Sean Larmore, Pier Alexandre Champagne
Version undefined posted 27 January 2023
Posted
Jan 27, 2023
10.26434/chemrxiv-2022-h9bq3-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Cation disorder dominates the defect chemistry of high-voltage LiMn1.5Ni0.5O4 (LMNO) spinel cathodes

, Authors: Jiayi Cen, Bonan Zhu, Seán Kavanagh, Alexander Squires, David Scanlon
Version undefined posted 27 January 2023
Posted
Jan 27, 2023
10.26434/chemrxiv-2023-nk8lr-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Large-scale modelling of sparse kinase activity data

, Authors: Sohvi Luukkonen, Erik Meijer, Giovanni Tricarico, Johan Hofmans, Pieter Stouten, Gerard van Westen, Eelke Lenselink
Version undefined posted 27 January 2023
Posted
Jan 27, 2023
10.26434/chemrxiv-2023-p764w
 
Category: Organic Chemistry
,
Working Paper
, Title:

Generation and Wagner-Meerwein Rearrangement of α-Carbonyl Cations from Brønsted Acid-Catalyzed Alkyne Oxidations with Pyridine N-Oxides

, Authors: Weilin Wang, Junrui Zhou, Fenfang Zuo, Shupeng Liu, Pathan Mosim Amin, Kangbao Zhong, Ruopeng Bai, Youliang Wang
Version undefined posted 27 January 2023
Posted
Jan 27, 2023
10.26434/chemrxiv-2023-h9fj1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photocatalyzed [3sigma + 2sigma] and [3sigma + 2pi] cycloadditions for the synthesis of bicyclo[3.1.1]heptanes and cyclopentenes.

, Authors: Tin V. T. Nguyen, André Bossonnet, Jerome Waser
Version undefined posted 27 January 2023
Posted
Jan 27, 2023
10.26434/chemrxiv-2023-s8j30
 
Category: Catalysis
,
Working Paper
, Title:

Enhanced active-site electric field accelerates enzyme catalysis

, Authors: Chu Zheng, Zhe Ji, Irimpan Mathews, Steven Boxer
Version undefined posted 27 January 2023
Posted
Jan 27, 2023
10.26434/chemrxiv-2023-cq5bz
 
Category: Energy
,
Working Paper
, Title:

Fully-conjugated polyimidazole nanoparticles as active material in bi-odegradable electrodes for organic batteries

, Authors: Philipp A. Schuster, Matthias Uhl, Ann-Kathrin Kissmann, Felicitas Jansen, Tanja Geng, Maximilian Ceblin, Frank Rosenau, Timo Jacob, Alexander Kuehne
Version undefined posted 27 January 2023
Posted
Jan 27, 2023
10.26434/chemrxiv-2023-lnwj8
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Development of a Low-Cost Multi-Wavelength Inline Detector for Slug Detection in Continuous Flow

, Authors: Daniel Maddox, James E. P. Davidson, Lucie Guetzoyan, Lee Walmsley
Version undefined posted 27 January 2023
Posted
Jan 27, 2023
10.26434/chemrxiv-2023-r52zg
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Synthesis of biolabile thioalkyl-protected phosphates from an easily accessible phosphotriester precursor

, Authors: Lloyd Murphy, Kathryn Huxley, Ava Wilding, Cyane Robinson, Quentin Foucart, Lianne Irene Willems
Version undefined posted 27 January 2023
Posted
Jan 27, 2023
10.26434/chemrxiv-2023-l45n1
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Chitosan/PVA/Starch ternary film with Ilex paraguariensis hydroalcoholic extract as antimicrobial active package for chilly beef

, Authors: Ricardo Stefani, Line Castro Bemme
Version undefined posted 27 January 2023
Posted
Jan 27, 2023
10.26434/chemrxiv-2023-sc1kc-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Reply to “On the existence of collective interactions”

, Authors: Vojtech Sadek, Shahin Sowlati-Hashjin, SeyedAbdolreza Sadjadi, Mikko Karttunen, Angel Martin-Pendas, Cina Foroutan-Nejad
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2023-9jv24
 
Category: Organic Chemistry
,
Working Paper
, Title:

Retro-Favorskii Reaction Employing Fluoride Sources

, Authors: Cosimo Micheletti, Marco Carlotti
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2023-bm7dl
 
Category: Catalysis
,
Working Paper
, Title:

Electrocatalytic hydrogen evolution at full atomic utilization over ITO-supported sub-nano Ptn clusters: High, size-dependent activity controlled by fluxional Pt hydride species

, Authors: Simran Kumari, Tsugunosuke Masubuchi, Henry S. White, Anastassia Alexandrova, Scott L Anderson, Philippe Sautet
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2022-5870p-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Quantifying the Influence of C-H···pi Interactions on Non-Aqueous Electrolyte Solubility

, Authors: Sharmila Samaroo, Charley Hengesbach, Chase Bruggeman, Nunzio Carducci, Lincoln Mtemeri, Thomas Guarr, David Hickey
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2023-mxhgx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

How do Cyclopropane Fatty Acids Protect the Cell Membrane of Escherichia coli in Cold Shock?

, Authors: Archita Maiti, Abhay Kumar, Snehasis Daschakraborty
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2023-vjth9
 
Category: Materials Chemistry
,
Working Paper
, Title:

Chemically Inspired Convolutional Neural Network using Electronic Structure Representation

, Authors: Dong Hyeon Mok, Daeun Shin, Jonggeol Na, Seoin Back
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2023-ks8vp
 
Category: Organic Chemistry
,
Working Paper
, Title:

Solvent induced 1H NMR chemical shifts of annulenes

, Authors: Swrangsi Goyary, Manash Jyoti Sarmah, Himangshu Prabal Goswami, Nilamoni Nath
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2023-bcqzh
 
Category: Organic Chemistry
,
Working Paper
, Title:

Whole-body and whole-organ 3D imaging of hypoxia using activatable covalent fluorescent probe compatible with tissue clearing

, Authors: Daichi M. Sakamoto, Iori Tamura, Bo Yi, Sho Hasegawa, Yutaro Saito, Naoki Yamada, Yoichi Takakusagi, Shimpei I. Kubota, Hiroshi Harada, Kenjiro Hanaoka, Masayasu Taki, Masaomi Nangaku, Kazuki Tainaka, Shinsuke Sando
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2023-brfdm
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Palladium responsive liposomes for triggered release of aqueous contents

, Authors: Bradley Smith, Jordan Chasteen, Sasha Padilla-Coley, Dong-Hao Li
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2023-648xm
 
Category: Physical Chemistry
,
Working Paper
, Title:

Isomerization of phenanthrene dication studied by tagging photodissociation ion spectroscopy and DFT calculations

, Authors: Aleksandr Y. Pereverzev, Corentin Rossi, Jana Roithová
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2023-ql0bk
 
Category: Catalysis
,
Working Paper
, Title:

Fine tuning of quantum dots photocatalysts for the synthesis of tropane alkaloid skeletons

, Authors: Ali Dabbous, Eloïse Colson, Debargha Chakravorty, Jean-Marie Mouesca, Christian Lombard, Sylvain Caillat, Jean-Luc Ravanat, Fabien Dubois, Fabrice Dénès, Philippe Renaud, Vincent Maurel
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2023-rh17w
 
Category: Catalysis
,
Working Paper
, Title:

Pentaenolate Activation in the Organocatalytic Allylic Alkylation of Indene-2-carbaldehydes

, Authors: Adam Cieśliński, Sebastian Frankowski, Łukasz Albrecht
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2023-hjtr2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Direct synthesis of functionalized 3-pyrrolidines and 4-piperidines using the borrowing hydrogen methodology

, Authors: Malvina Larduinat, Jordan François, Maiwenn Jacolot, Florence Popowycz
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2023-ctmh2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Basis for accurate protein pKa prediction with machine learning

, Authors: Zhitao Cai, Tengzi Liu, Qiaoling Lin, Jiahao He, Xiaowei Lei, Fangfang Luo, Yandong Huang
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2023-g4qpb
 
Category: Nanoscience
,
Working Paper
, Title:

Understanding the Unique Optical and Vibrational Signatures of Sequential Infiltration Synthesis Derived Indium Oxyhydroxide Clusters for CO2 Absorption

, Authors: Thabiso Kunene, Alex B.F. Martinson
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2023-vbjql
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Selective Carbonic Anhydrase IX and XII Inhibitors Based Around a Functionalized Coumarin Scaffold

, Authors: Bader Huwaimel, Sravan Jonnalagadda, Shirisha Jonnalagadda, Shikha Kumari, Alessio Nocentinic, Claudiu Supuran, Trippier Paul
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2023-7l7d0
 
Category: Energy
,
Working Paper
, Title:

Investigating the Coupled Influence of Flow Fields and Porous Electrodes on Redox Flow Battery Performance

, Authors: Vanesa Muñoz-Perales, Pablo Ángel García-Salaberri, Adrian Mularczyk, Santiago Enrique Ibáñez, Marcos Vera, Antoni Forner-Cuenca
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2023-2zthc
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Linker functionalised phosphinate metal-organic frameworks: Adsorbents for the removal of emerging pollutants

, Authors: Jan Hynek, Soňa Ondrušová, Daniel Bůžek, Matouš Kloda, Jan Rohlíček, Miroslav Pospíšil, Pavel Janoš, Jan Demel
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2023-90vhh
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Binuclear Two-Coordinate Coinage Metal Complexes

, Authors: Jie Ma, Jonas Schaab, Peter Djurovich, Mark Thompson
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2023-03j7h
 
Category: Physical Chemistry
,
Working Paper
, Title:

Solubility-consistent force field simulations for aqueous metal carbonate systems using GPUs

, Authors: Blake Armstrong, Alessandro Silvestri, Raffaella Demichelis, Paolo Raiteri, Julian Gale
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2023-nrtbd-v2
 
Category: Materials Science
,
Working Paper
, Title:

Space charge governs the kinetics of metal exsolution

, Authors: Moritz Lukas Weber, Břetislav Šmíd, Uwe Breuer, Marc-André Rose, Norbert H. Menzler, Regina Dittmann, Rainer Waser, Olivier Guillon, Felix Gunkel, Christian Lenser
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2022-v9z6n-v2
 
Category: Materials Science
,
Working Paper
, Title:

Chemical limits on X-ray nanobeam studies in water

, Authors: Alexander Björling, Lucas A. B. Marcal, Rosa M. Arán-Ais, Jose Solla-Gullón
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2023-mf0p2-v2
 
Category: Materials Science
,
Working Paper
, Title:

Electropolymerized poly(3,4-ethylenedioxythiophene) coatings on porous carbon electrodes for electrochemical separation of metals

, Authors: Emre B. Boz, Marcell Fritz, Antoni Forner-Cuenca
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2022-2ml57-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stereoselective Photoredox-Catalyzed Vinylations to Function-alized Alkenes and C-Glycosides

, Authors: Kumar Bhaskar Pal, Ester Maria Di Tommaso, A. Ken Inge, Berit Olofsson
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2023-582t7-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Handling Fluorinated Gases as Solid Reagents Using Metal–Organic Frameworks

, Authors: Kaitlyn Keasler, Mary Zick, Emily Stacy, Jaehwan Kim, Jung-Hoon Lee, Lida Aeindartehran, Tomce Runcevski, Phillip Milner
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2023-19369
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The Effect of Ligand-to-Metal Energy Transfer on the Photooxidation Performance of an Isostructural Series of Pyrene-Based Rare-Earth Metal–Organic Frameworks

, Authors: Victor Quezada-Novoa, Hatem M. Titi, Francisco Yarur Villanueva, Mark W. B. Wilson, Ashlee J. Howarth
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2023-7lths
 
Category: Energy
,
Working Paper
, Title:

Electrified Operando-Freezing of Electrocatalytic CO2 Reduction Cells for Cryogenic Electron Microscopy

, Authors: Yanbin Li, Yunzhi Liu, Zewen Zhang, Weijiang Zhou, Jinwei Xu, Yusheng Ye, Yucan Peng, Xin Xiao, Wah Chiu, Robert Sinclair, Yuzhang Li, Yi Cui
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2023-2r2gn
 
Category: Physical Chemistry
,
Working Paper
, Title:

Fluctuation-mediated orbital rotation of microparticles in non-coaxially counter-propagating optical tweezers

, Authors: Kenji Setoura, Takayasu Kakimoto, Hiroshi Miyasaka, Syoji Ito
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2023-2xb3b
 
Category: Catalysis
,
Working Paper
, Title:

Cu(I)-BOX Catalyzed Asymmetric 3-Component Reaction for the Synthesis of Trifluoromethylated Propargylic Ethers and Anilines

, Authors: Nieves P. Ramirez, Jerome Waser
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2023-78fk0
 
Category: Catalysis
,
Working Paper
, Title:

Chemoenzymatic oxidation of diols catalyzed by co-immobilized flavins and dehydrogenases

, Authors: Sergio Fernando Castillo Pacheco, Maria Jesus Moran Plata, José Ignacio Santos, Luca Salassa, Fernando López-Gallego
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2023-05pvx
 
Category: Organic Chemistry
,
Working Paper
, Title:

Accelerated Chemical Reaction Optimization using Multi-Task Learning

, Authors: Connor Taylor, Kobi Felton, Daniel Wigh, Mohammed Jeraal, Rachel Grainger, Gianni Chessari, Christopher Johnson, Alexei Lapkin
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2023-stqrt
 
Category: Polymer Science
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Working Paper
, Title:

Precision native polysaccharides from living polymerization of anhydrosugars

, Authors: Lianqian Wu, Zefeng Zhou, Devavrat Sathe, Junfeng Zhou, Shoshana Reich, Zhensheng Zhao, Junpeng Wang, Jia Niu
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2023-rht0l
 
Category: Energy
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Working Paper
, Title:

Phenyl-Substituted Cibalackrot Derivatives: Synthesis, Structure, and Solution Photophysics

, Authors: Jiří Kaleta, Miroslav Dudič, Lucie Ludvíková, Alan Liška, Alexandr Zaykov, Igor Rončevič, Milan Mašát, Lucie Bednárová, Paul Dron, Simon Teat, JOSEF MICHL
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2023-7mq66
 
Category: Organic Chemistry
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Working Paper
, Title:

Dimethylnonacethrene – En Route to a Magnetic Switch

, Authors: Daniel Čavlović, Olivier Blacque, Ivo Krummenacher, Holger Braunschweig, Prince Ravat, Michal Juríček
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2023-3fbgs
 
Category: Organic Chemistry
,
Working Paper
, Title:

Design, characterization and evaluation of a lab-made photoreactor: a first step towards standardized procedures in photocatalysis.

, Authors: Thomas Aubineau, Justine Laurent, Ludovic Olanier, Amandine Guérinot
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2023-nxk19-v2
 
Category: Energy
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Working Paper
, Title:

Reversible Chlorite/Chlorine Dioxide Anion Redox Couple for Low-Cost Energy Storage

, Authors: Merrill K. Chiang, Liang Su, Kailash Raman, Yet-Ming Chiang, William H. Woodford
Version undefined posted 30 January 2023
Posted
Jan 30, 2023
10.26434/chemrxiv-2022-fjqz8-v2
 
Category: Nanoscience
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Working Paper
, Title:

Highly Robust Multilamellar Lipid Vesicles Generated through Intervesicular Self-assembly Mediated by Hydrolyzed Collagen Peptides

, Authors: Bon Il Koo, Rafia Tasnim Rahman, Jihui Jang, Dong Jae Lee, Jun Bae Lee, Yoon Sung Nam
Version undefined posted 31 January 2023
Posted
Jan 31, 2023
10.26434/chemrxiv-2023-6fdms
 
Category: Catalysis
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Working Paper
, Title:

In-depth experimental and theoretical investigations on Co-SAC catalyzed transfer hydrogenation of azo compounds using methanol and ethanol

, Authors: Dibyajyoti Panja, Divya Mahapatra, Sadhan Dey, Rohini Saha, Rajib Sahu, Gourab Kanti Das, Sabuj Kundu
Version undefined posted 31 January 2023
Posted
Jan 31, 2023
10.26434/chemrxiv-2023-vsfhk
 
Category: Catalysis
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Working Paper
, Title:

Screening the Thermotoga maritima genome for new wide-spectrum nucleoside and nucleotide kinases

, Authors: Katja F. Winkler, Lena Panse, Caroline Maiwald, Josefine Hayeß, Pascal Fischer, Maryke Fehlau, Peter Neubauer, Anke Kurreck
Version undefined posted 31 January 2023
Posted
Jan 31, 2023
10.26434/chemrxiv-2023-4t17l
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Excited-state energy component analysis for molecules - Why the lowest excited state is not always the HOMO-LUMO transition

, Authors: Patrick Kimber, Felix Plasser
Version undefined posted 31 January 2023
Posted
Jan 31, 2023
10.26434/chemrxiv-2023-qhgf7
 
Category: Organic Chemistry
,
Working Paper
, Title:

Diiminium Nucleophile Adducts are Stable and Convenient Lewis Superacids

, Authors: Niklas Bormann, Jas S. Ward, Ann Kathrin Bergmann, Paula Wenz, Kari Rissanen, Wolf-Benedikt Hatz, Alexander Burbaum, Florian F. Mulks
Version undefined posted 31 January 2023
Posted
Jan 31, 2023
10.26434/chemrxiv-2022-r7rlv-v3
 
Category: Chemical Engineering and Industrial Chemistry
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Working Paper
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Advancing the economic and environmental sustainability of the NEWgeneratorTM non-sewered sanitation system

, Authors: Shion Watabe, Hannah Lohman, Yalin Li, Victoria Morgan, Lewis Rowles, Tyler Stephen, Hsiang-Yang Shyu, Robert Bair, Cynthia Castro, Roland Cusick, Daniel Yeh, Jeremy Guest
Version undefined posted 31 January 2023
Posted
Jan 31, 2023
10.26434/chemrxiv-2023-n6qmh-v2
 
Category: Organic Chemistry
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Working Paper
, Title:

Synthesis, deprotection, and purification of diphosphorylated RNA oligonucleotides.

, Authors: Sarah J Fergione, Olga Fedorova, Anna Marie Pyle
Version undefined posted 31 January 2023
Posted
Jan 31, 2023
10.26434/chemrxiv-2023-rf0bz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Complete active space methods for NISQ devices: The importance of canonical orbital optimization for accuracy and noise resilience

, Authors: Juan Ángel de Gracia Triviño, Mickael G Delcey, Göran Wendin
Version undefined posted 31 January 2023
Posted
Jan 31, 2023
10.26434/chemrxiv-2023-nh571
 
Category: Theoretical and Computational Chemistry
,
Working Paper
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ChatGPT in Drug Discovery

, Authors: Gaurav Sharma, Abhishek Thakur
Version undefined posted 31 January 2023
Posted
Jan 31, 2023
10.26434/chemrxiv-2023-qgs3k
 
Category: Catalysis
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Working Paper
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Feed Forward Neural Network for Predicting Enantioselectivity of the Asymmetric Negishi Reaction

, Authors: Abbigayle Cuomo, Sebastian Ibarraran, Sanil Sreekumar, Haote Li, Jungmin Eun, Jan Paul Menzel, Pengpeng Zhang, Frederic Buono, Jeff Song, Robert Crabtree, Victor Batista, Timothy Newhouse
Version undefined posted 31 January 2023
Posted
Jan 31, 2023
10.26434/chemrxiv-2023-hl56r
 
Category: Materials Science
,
Working Paper
, Title:

Metal Bond Strength Regulation Enables Large-scale Synthesis of Intermetallic Nanocrystals for Practical Fuel Cells

, Authors: Jiashun Liang, Yangyang Wan, Houfu Lv, Xuan Liu, Fan Lv, Shenzhou Li, Jia Xu, Zhi Deng, Junyi Liu, Siyang Zhang, Yingjun Sun, Gang Lu, Jiantao Han, Guoxiong Wang, Yunhui Huang, Shaojun Guo, Qing Li
Version undefined posted 31 January 2023
Posted
Jan 31, 2023
10.26434/chemrxiv-2022-0l990-v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

AJICAP Second Generation: Improved Chemical Site-Specific Conjugation Technology for Antibody-Drug Conjugate Production

, Authors: Tomohiro Fujii, Yutaka Matsuda, Takuya Seki, Natsuki Shikida, Yusuke Iwai, Yuri Ooba, Kazutoshi Takahashi, Muneki Isokawa, Sayaka Kawaguchi, Noriko Hatada, Tomohiro Watanabe, Rika Takasugi, Akira Nakayama, Kazutaka Shimbo, Brian. A. Mendelsohn, Tatsuya Okuzumi, Kei Yamada
Version undefined posted 31 January 2023
Posted
Jan 31, 2023
10.26434/chemrxiv-2023-9p5p7
 
Category: Catalysis
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Working Paper
, Title:

DFT Studies of Pt8V4Fe14 Nanoparticles and the O2 Adsorption

, Authors: Kristof Toth, Lichang Wang
Version undefined posted 31 January 2023
Posted
Jan 31, 2023
10.26434/chemrxiv-2023-m8w37
 
Category: Chemical Engineering and Industrial Chemistry
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Working Paper
, Title:

Bipolar membrane capacitive deionization for pH-assisted ionic separations

, Authors: Tanmay Kulkarni, Aliya Muhammad, Christopher Arges
Version undefined posted 31 January 2023
Posted
Jan 31, 2023
10.26434/chemrxiv-2023-kxwvp
 
Category: Catalysis
,
Working Paper
, Title:

Model-based evaluation and data requirements for parallel kinetic experimentation and data-driven reaction identification and optimization

, Authors: Nathan Jiscoot, Evgeny Uslamin, Evgeny Pidko
Version undefined posted 31 January 2023
Posted
Jan 31, 2023
10.26434/chemrxiv-2023-03m0b
 
Category: Earth, Space, and Environmental Chemistry
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Working Paper
, Title:

Secondary Organic Aerosol from Biomass Burning Phenolics Could Increase Brown Carbon Lifetimes, Seed Ice Clouds, and Transport Pollutants

, Authors: Kristian J. Kiland, Fabian Mahrt, Long Peng, Sepehr Nikkho, Julia Zaks, Giuseppe V. Crescenzo, Allan K. Bertram
Version undefined posted 31 January 2023
Posted
Jan 31, 2023
10.26434/chemrxiv-2023-n4qvm
 
Category: Catalysis
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Working Paper
, Title:

Insights of Oxygen Reduction Selectivity and Fe Leaching from Fe-N-C Nanozyme in Ascorbate Oxidation

, Authors: Xuwen Cao, Caixia Zhu, Qing Hong, Xinghua Chen, Kaiyuan Wang, Yanfei Shen, Songqin Liu, Yuanjian Zhang
Version undefined posted 31 January 2023
Posted
Jan 31, 2023
10.26434/chemrxiv-2023-znxt1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

The design and synthesis of green emissive iridium(III) complexes guided by calculations of the vibrationally-resolved emission spectra

, Authors: Campbell Mackenzie, Seung-Yeon Kwak, Sungmin Kim, Eli Zysman-Colman
Version undefined posted 31 January 2023
Posted
Jan 31, 2023
10.26434/chemrxiv-2023-n2l6k
 
Category: Materials Chemistry
,
Working Paper
, Title:

Unusual selective monitoring of N,N-dimethylformamide in a two-dimensional layered field-effect transistor

, Authors: Akito Fukui, Keigo Matsuyama, Hiroaki Onoe, Shun Itai, Hidekazu Ikeno, Shunsuke Hiraoka, Kousei Hiura, Yuh Hijikata, Jenny Pirillo, Takahiro Nagata, Kuniharu Takei, Takeshi Yoshimura, Norifumi Fujimura, Daisuke Kiriya
Version undefined posted 31 January 2023
Posted
Jan 31, 2023
10.26434/chemrxiv-2023-l8440
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

AI4Green: An Open-Source ELN for Green and Sustainable Chemistry

, Authors: Samuel Boobier, Joseph Davies, Ivan Derbenev, Christopher Handley, Jonathan Hirst
Version undefined posted 31 January 2023
Posted
Jan 31, 2023
10.26434/chemrxiv-2023-tjhkw
 
Category: Organic Chemistry
,
Working Paper
, Title:

Calixcorrole

, Authors: Simon Larsen, Bjørn Ciceron Lukas Perez, Abhik Ghosh
Version undefined posted 31 January 2023
Posted
Jan 31, 2023
10.26434/chemrxiv-2023-khcgt
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Target-directed dynamic combinatorial chemistry affords inhibitors of Nsp10 as potential antivirals against SARS-CoV-2

, Authors: Ravindra P. Jumde, Gwenaëlle Jézéquel, Margarida Saramago, Nicolas Frank, Sebastian Adam, Marta V. Cunha, Chantal Bader, Antonia P. Gunesch, Natalie M. Köhler, Sandra Johannsen, Thomas Pietschmann, Rute G. Matos, Rolf Müller, Cecilia M. Arraiano, Anna K. H. Hirsch
Version undefined posted 31 January 2023
Posted
Jan 31, 2023
10.26434/chemrxiv-2023-kpmj5
 
Category: Catalysis
,
Working Paper
, Title:

Mechanically Activated Covalent Organic Framework as Metal Free Photocatalyst for Continuous Flow Fenton-like Degradation of Organic Pollutants and Hexavalent Chromium Reduction

, Authors: Rituporn Gogoi, Swadhin Kumar Jena, Astha Singh, Kajal Sharma, Kirti Khanna, Sumanta Chowdhury, RAJESH SHARMA, Prem Felix Siril
Version undefined posted 31 January 2023
Posted
Jan 31, 2023
10.26434/chemrxiv-2023-070lf
 
Category: Catalysis
,
Working Paper
, Title:

Elucidating the effects of solvent-ionomer interactions on copper catalyst layers for CO2 electrolysis to multicarbon products

, Authors: Mohamed Nazmi Idros, Yuming Wu, Timothy T Duignan, Mengran LI, Hayden Cartmill, Irving Maglaya, Thomas Burdyny, Geoff GX Wang, Thomas Edward Rufford
Version undefined posted 31 January 2023
Posted
Jan 31, 2023
10.26434/chemrxiv-2023-45t1x
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Horner-Wadsworth-Emmons Olefination of Proteins and Glycoproteins

, Authors: Antonio Angelastro, Alexey Barkhanskiy, William R. F. Goundry, Perdita Barran, Sabine L. Flitsch
Version undefined posted 31 January 2023
Posted
Jan 31, 2023
10.26434/chemrxiv-2023-msrdw
 
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