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Archive January 2023

2023
Jan
Feb
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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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Posted
Jan 04, 2023
10.26434/chemrxiv-2023-2xfjs
 
Category: Physical Chemistry
,
Working Paper
, Title:

Budding-driven localization of lipid domains at prescribed positions in confined giant unilamellar vesicles

, Authors: Koyomi Nakazawa, Antoine Lévrier, Sergii Rudiuk, Ayako Yamada, Mathieu Morel, Damien Baigl
Posted
Jan 04, 2023
10.26434/chemrxiv-2023-c0v23
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Phase-field modelling for atoms

, Authors: Kairi Masuda
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Posted
Jan 06, 2023
10.26434/chemrxiv-2023-3xm6f
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective alkoxylation with electrogenerated chiral carbocation intermediates

, Authors: Qifeng Lin, Yingdong Duan, Yao Li, Ruijun Jian, Long Zhang, Yu Xia, Sanzhong Luo
Posted
Jan 06, 2023
10.26434/chemrxiv-2023-xtv4f
 
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Posted
Jan 09, 2023
10.26434/chemrxiv-2023-2sbfs
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Bifunctional, piperazine-fused cyclic disulfides for oxidoreductase-activated cellular proagents

, Authors: Lukas Zeisel, Jan G. Felber, Karoline C. Scholzen, Carina Schmitt, Alexander J. Wiegand, Leonid Komissarov, Elias S. J. Arnér, Oliver Thorn-Seshold
Posted
Jan 09, 2023
10.26434/chemrxiv-2023-tm21m
 
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
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
Posted
Jan 09, 2023
10.26434/chemrxiv-2023-phdg2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Biomimetic Vesicles with Designer Phospholipids Can Sense Environmental Redox Cues

, Authors: Huseyin Erguven, Liming Wang, Bryan Gutierrez, Enver Izgu
Posted
Jan 09, 2023
10.26434/chemrxiv-2023-p0nwc
 
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Posted
Jan 11, 2023
10.26434/chemrxiv-2023-z49zw
 
Category: Materials Science
,
Working Paper
, Title:

Two-dimensional Antimonene as a promising candidate for Dioxin capture

, Authors: Kamal Soliman, Moyassar Meshhal, Saadullah Aziz, Oliver Kühn, Mohamed Shibl
Posted
Jan 11, 2023
10.26434/chemrxiv-2023-f5ktf
 
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Posted
Jan 12, 2023
10.26434/chemrxiv-2023-639h9
 
Category: Catalysis
,
Working Paper
, Title:

A Unified Approach to (E)- and (Z)-Olefins Enabled by Low-Valent Tungsten Catalysis

, Authors: Tanner Jankins, Camille Rubel, Raul Martin-Montero, Keary Engle
Posted
Jan 12, 2023
10.26434/chemrxiv-2023-hdj6t
 
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Posted
Jan 17, 2023
10.26434/chemrxiv-2023-l11xx-v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Solid-state vibrational circular dichroism for pharmaceutical purposes

, Authors: Jakub Kaminsky, Adam Sklenář, Lucie Růžičková, Lucie Bednárová, Markéta Pazderková, Argyro Chatziadi, Eliška Skořepová, Miroslav Šoóš
Posted
Jan 17, 2023
10.26434/chemrxiv-2023-3bxp0
 
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Posted
Jan 18, 2023
10.26434/chemrxiv-2023-d5pxk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Modulating Activity and Selectivity of CO2 Electroreductions at Au-Water Interfaces via Tuning Local Cation Concentration

, Authors: Xueping Qin, Tejs Vegge, Heine Hansen
Posted
Jan 18, 2023
10.26434/chemrxiv-2023-hl3xd
 
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Posted
Jan 18, 2023
10.26434/chemrxiv-2022-w0jzh-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Non-adiabatic couplings and conversion dynamics between localized and charge transfer excitations from Many-Body Green's Functions Theory

, Authors: Gianluca Tirimbo, Björn Baumeier
Posted
Jan 19, 2023
10.26434/chemrxiv-2023-19ggm
 
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Posted
Jan 23, 2023
10.26434/chemrxiv-2022-m00xc-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantum molecular dynamics simulations of the effect of secondary modes on the photoisomerization of a retinal chromophore model

, Authors: Ari Pereira, Joachim Knapik, Ahai Chen, David Lauvergnat, Federica Agostini
Posted
Jan 24, 2023
10.26434/chemrxiv-2023-2kgfl
 
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
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
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
Posted
Jan 24, 2023
10.26434/chemrxiv-2023-62xjd
 
Category: Chemical Education
,
Working Paper
, Title:

Magnetic “Coulomb” Barrier

, Authors: Raymond Walsh
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
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
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
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
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
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
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
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
Posted
Jan 24, 2023
10.26434/chemrxiv-2023-dnqpd