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2024
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Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Ultrafast and Selective Labeling of Endogenous Proteins Using Affinity-based Benzotriazole Chemistry

, Authors: Xiaoyi Xin, Yu Zhang, Massimiliano Gaetani, Susanna Lundström, Roman Zubarev, Yuan Zhou, Dale Corkery, Yaowen Wu
Version undefined posted 01 June 2022
Posted
Jun 01, 2022
10.26434/chemrxiv-2021-qjxgd-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Comment on “Following molecular mobility during chemical reactions: no evidence for active propulsion” and “Molecular diffusivity of click reaction components: the diffusion enhancement question”

, Authors: Tian Huang, Steve Granick
Version undefined posted 01 June 2022
Posted
Jun 01, 2022
10.26434/chemrxiv-2022-jdg2f
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The composite method of symmetry adapted perturbation theory

, Authors: Zhongwei Li, Zhihao Deng, Chang Liu, Yingsheng Zhang
Version undefined posted 01 June 2022
Posted
Jun 01, 2022
10.26434/chemrxiv-2022-m2m48
 
Category: Catalysis
,
Working Paper
, Title:

Cobalt Homeostatic Catalysis for Coupling of Enaminones and Oxadiazolones to Quinazolinones

, Authors: Weiping Wu, Shuaixin Fan, Xuan Wu, Lili Fang, Jin Zhu
Version undefined posted 01 June 2022
Posted
Jun 01, 2022
10.26434/chemrxiv-2022-x1cbd
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The Crystal Structure of Carbonic Acid

, Authors: Sebastian Benz, Da Chen, Andreas Möller, Michael Hofmann, David Schnieders, Richard Dronskowski
Version undefined posted 01 June 2022
Posted
Jun 01, 2022
10.26434/chemrxiv-2022-vw55l
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Low-lying excited states of natural carotenoids viewed by ab initio methods

, Authors: Daniil Khokhlov, Aleksandr Belov
Version undefined posted 01 June 2022
Posted
Jun 01, 2022
10.26434/chemrxiv-2022-kslzw-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Automated Device for Multi-Stage Paper-Based Assays Enabled by an Electroosmotic Pumping Valve

, Authors: Baruch Rofman, Rawi Naddaf, Maya Bar-Dolev, Tal Avi-Gefen, Nadav Ben-Assa, Naama Geva-Zatorsky, Moran Bercovici
Version undefined posted 01 June 2022
Posted
Jun 01, 2022
10.26434/chemrxiv-2022-3dp7v
 
Category: Catalysis
,
Working Paper
, Title:

Solvent-Controlled Switchable Synthesis of gem-Difluoro Compounds from Anhydrides under Photoredox Catalysis

, Authors: Rahul Giri, Ivan Mosiagin, Ivan Franzoni, Nicolas Yannick Nötel, Subrata Patra, Dmitry Katayev
Version undefined posted 01 June 2022
Posted
Jun 01, 2022
10.26434/chemrxiv-2022-8rq77-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Substituent Effects at the 5,10-Positions of Dianilinotripyrrins on Their Dimerization Dynamics

, Authors: Ayane Nishiyama, Kento Ueta, Masataka Umetani, Yuki Akamatsu, Takayuki Tanaka
Version undefined posted 01 June 2022
Posted
Jun 01, 2022
10.26434/chemrxiv-2022-qplkf-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Phosphazenylphosphonium Frameworks: A Novel Main Group Mitochondrial Delivery Vector with Enhanced Properties

, Authors: How Chee Ong, João T. S. Coimbra, Maria J. Ramos, Bengang Xing, Pedro A. Fernandes, Felipe Garcia
Version undefined posted 01 June 2022
Posted
Jun 01, 2022
10.26434/chemrxiv-2022-xhrd8
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of meta-substituted arene bioisosteres from [3.1.1]propellane

, Authors: Nils Frank, Jeremy Nugent, Bethany Shire, Helena Pickford, Patrick Rabe, Alistair Sterling, Tryfon Zarganes-Tzitzikas, Thomas Grimes, Amber Thompson, Russell Smith, Christopher Schofield, Paul Brennan, Fernanda Duarte, Edward Anderson
Version undefined posted 01 June 2022
Posted
Jun 01, 2022
10.26434/chemrxiv-2022-6k9sl
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Low-Coordinate Erbium(III) Single-Molecule Magnets with Photochromic Behavior

, Authors: Katarzyna Rogacz, Maria Brzozowska, Sebastian Baś, Katarzyna Kurpiewska, Dawid Pinkowicz
Version undefined posted 01 June 2022
Posted
Jun 01, 2022
10.26434/chemrxiv-2022-h9rxt
 
Category: Catalysis
,
Working Paper
, Title:

Altering oxygen binding by redox-inactive metal substitution to control catalytic activity: oxygen reduction on manganese oxide nanoparticles as a model system

, Authors: Yi-Hsuan Wu, Harshit Mehta, Elena Willinger, Jodie Yuwono, Priyank Kumar, Paula Abdala, Anna Wach, Agnieszka Kierzkowska, Felix Donat, Denis Kuznetsov, Christoph Muller
Version undefined posted 01 June 2022
Posted
Jun 01, 2022
10.26434/chemrxiv-2022-wzr8v
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Dispersion stabilizes metal-metal bonds in the 1,8-bis(silylamido)naphthalene ligand environment

, Authors: Nicholas Roberts, Erin Johnson, Saurabh Chitnis
Version undefined posted 01 June 2022
Posted
Jun 01, 2022
10.26434/chemrxiv-2022-mrgmz
 
Category: Organic Chemistry
,
Working Paper
, Title:

Atroposelective Total Synthesis of Darobactin A

, Authors: You-Chen Lin, Fabian Schneider, Kelly Eberle, Debora Chiodi, Hugh Nakamura, Solomon Reisberg, Jason Chen, masato saito, phil baran
Version undefined posted 01 June 2022
Posted
Jun 01, 2022
10.26434/chemrxiv-2022-28tbx
 
Category: Materials Science
,
Working Paper
, Title:

Ab Initio to activity: Machine learning assisted optimization of high-entropy alloy catalytic activity.

, Authors: Christian Møgelberg Clausen, Martin Lillebro Striib Nielsen, Jack Kirk Pedersen, Jan Rossmeisl
Version undefined posted 01 June 2022
Posted
Jun 01, 2022
10.26434/chemrxiv-2022-vvrrf-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and styrene copolymerization of novel octyl 2-cyano-3-phenyl-2- propenoates

, Authors: Hannah A. Adekale, Amy L. Alessi, Mohammed A. Arsalanuddin, Alexander M. Avak, Daniel R. Buechner, Jason A. Hebblethwaite, Sabrina J. Nagy, Giovanny Sanchez, Natalie J. Wiser, Monica Zygula, Sara M. Rocus, William S. Schjerven, Gregory B. Kharas
Version undefined posted 02 June 2022
Posted
Jun 02, 2022
10.26434/chemrxiv-2022-kwwwd
 
Category: Organic Chemistry
,
Review
, Title:

Recent Advancement in Palladium Catalysed C-C bond Activation of Strained Ring Systems: Three and four-membered carbocycles as prominent C3/C4 building blocks

, Authors: Tanmayee Nanda, Muhammed Fastheem, Astha Linda, Bedadyuti Vedvyas Pati, Shyam Kumar Banjare, Pragati Biswal, Ponneri C. Ravikumar
Version undefined posted 02 June 2022
Posted
Jun 02, 2022
10.26434/chemrxiv-2022-p8l62
 
Category: Catalysis
,
Working Paper
, Title:

Mechanochemical synthesis of structurally well-defined graphitic phosphorus-linked carbon nitride (g-PCN) with water splitting activity

, Authors: Blaine Fiss, Georgia Douglas, Michael Ferguson, Jorge Becerra, Jesus Valdez, Trong-On Do, Tomislav Friscic, Audrey Moores
Version undefined posted 02 June 2022
Posted
Jun 02, 2022
10.26434/chemrxiv-2022-15cwv-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Environmental Stability of Crystals: Why Be Greedy When You Can Be Exact?

, Authors: Qianxiang Ai, Joshua Schrier
Version undefined posted 02 June 2022
Posted
Jun 02, 2022
10.26434/chemrxiv-2022-8k02q
 
Category: Materials Science
,
Working Paper
, Title:

Predicting Electrolyte Conductivity Directly from Molecular-Level Interactions

, Authors: Yumin Zhang, Imanuel Bier, Venkatasubramanian Viswanathan
Version undefined posted 02 June 2022
Posted
Jun 02, 2022
10.26434/chemrxiv-2022-bw0ht
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Electronegativity Equilibration

, Authors: Francesco Sessa, Martin Rahm
Version undefined posted 02 June 2022
Posted
Jun 02, 2022
10.26434/chemrxiv-2022-k82zn-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Enhanced Spatial Mapping of Histone Proteoforms in Human Kidney Through MALDI-MSI by High-Field UHMR Orbitrap Detection

, Authors: Kevin Zemaitis, Dušan Veličković, William Kew, Kyle Fort, Maria Reinhardt-Szyba, Annapurna Pamreddy, Yanli Ding, Dharam Kaushik, Kumar Sharma, Alexander Makarov, Mowei Zhou, Ljiljana Paša-Tolić
Version undefined posted 02 June 2022
Posted
Jun 02, 2022
10.26434/chemrxiv-2022-mq46m-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Nanomechanics and morphology of simulated respiratory particles

, Authors: Robert Groth, Sadegh Niazi, Graham Johnson, Zoran Ristovski
Version undefined posted 02 June 2022
Posted
Jun 02, 2022
10.26434/chemrxiv-2022-3z6s7-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Programmed ripening of nanoparticles using a DNA template

, Authors: Xin Luo, Jun Zhu, Felix Rizzuto, R. Bruce Lennox, Hanadi Sleiman
Version undefined posted 02 June 2022
Posted
Jun 02, 2022
10.26434/chemrxiv-2022-cpg6j-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Active site assembly of [NiFe]-hydrogenase scrutinized on the basis of purified maturation intermediates

, Authors: Giorgio Caserta, Sven Hartmann, Casey van Stappen, Chara Karafoulidi Retsou, Christian Lorent, Stefan Yelin, Matthias Keck, Janna Schoknecht, Ilya Sergueev, Yoshitaka Yoda, Peter Hildebrandt, Christian Limberg, Serena DeBeer, Ingo Zebger, Stefan Frielingsdorf, Oliver Lenz
Version undefined posted 02 June 2022
Posted
Jun 02, 2022
10.26434/chemrxiv-2022-jvtgw
 
Category: Energy
,
Working Paper
, Title:

Rigorous Evaluation of Liquid Products at High-rate CO2/CO Electrolysis

, Authors: Ming Ma, Zhe Zheng, Wen Yan, Chao Hu, Brian Seger
Version undefined posted 02 June 2022
Posted
Jun 02, 2022
10.26434/chemrxiv-2022-4swt4
 
Category: Materials Chemistry
,
Working Paper
, Title:

Stabilized lignin nanoparticles for templated assembly of silver nanoparticles and covalent functionalization in dispersion state

, Authors: Mohammad Morsali, Adrian Moreno, Andriana Loukovitou, Ievgen Pylypchuk, Mika Sipponen
Version undefined posted 02 June 2022
Posted
Jun 02, 2022
10.26434/chemrxiv-2022-0cfdj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An automated method for graph-based chemical space exploration and transition state finding.

, Authors: Pablo Ramos-Sánchez, Jeremy Harvey, Jose Gámez
Version undefined posted 02 June 2022
Posted
Jun 02, 2022
10.26434/chemrxiv-2022-kjk2r-v2
 
Category: Materials Chemistry
,
Review
, Title:

Free energy predictions for crystal stability and synthesisability

, Authors: Kasper Tolborg, Johan Klarbring, Alex M. Ganose, Aron Walsh
Version undefined posted 02 June 2022
Posted
Jun 02, 2022
10.26434/chemrxiv-2022-vw0dg
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Disassembly Mechanisms and Energetics of Polymetallic Rings and Rotaxanes with Ion Mobility Mass Spectrometry

, Authors: Niklas Geue, Tom S. Bennett, Alexandra A. Arama, Lennart A.I. Ramakers, George F.S. Whitehead, Grigore A. Timco, Peter B. Armentrout, Eric J.L. McInnes, Neil A. Burton, Richard E.P. Winpenny, Perdita E. Barran
Version undefined posted 02 June 2022
Posted
Jun 02, 2022
10.26434/chemrxiv-2022-8vs90
 
Category: Chemical Education
,
Review
, Title:

Thermal and Light Induced Infrared Blackening of ZnO Revisited: Overcoming the Language Border and Rediscovery of Fundamental Scientific Knowledge

, Authors: Pawel Naliwajko, Tim Peppel, Jennifer Strunk
Version undefined posted 02 June 2022
Posted
Jun 02, 2022
10.26434/chemrxiv-2022-srf0s
 
Category: Organic Chemistry
,
Working Paper
, Title:

New Synthetic Route to Water Soluble Prism[5]arene Hosts and their Molecular Recognition Properties

, Authors: Canjia Zhai, Lyle Isaacs
Version undefined posted 03 June 2022
Posted
Jun 03, 2022
10.26434/chemrxiv-2022-s0319
 
Category: Catalysis
,
Working Paper
, Title:

A Direct Access to Thiocyano-Thioesters from Cyclic Thioacetals via Photoredox Catalysis: An Introduction of Two Functional groups in One-Pot

, Authors: Dr Ramakrishna G. Bhat, Pankaj D Dharpure, Mousumi Behera, Vikas V Khade, Archana S Thube
Version undefined posted 03 June 2022
Posted
Jun 03, 2022
10.26434/chemrxiv-2022-440lc
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Prioritizing the Best Potential Regions for Brine Concentration Systems in the USA using GIS and Multi-Criteria Decision Analysis

, Authors: Rodrigo Caceres Gonzalez, Marta Hatzell
Version undefined posted 03 June 2022
Posted
Jun 03, 2022
10.26434/chemrxiv-2022-816p7
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Hybrid dense carbon allotropes from crystal chemistry and first principles: 'glitter' C6, 'isoglitter' C8 and 'metaglitter' C8

, Authors: Samir F. Matar, Vladimir L. Solozhenko
Version undefined posted 06 June 2022
Posted
Jun 06, 2022
10.26434/chemrxiv-2022-0tjxf
 
Category: Organic Chemistry
,
Working Paper
, Title:

Copper-Catalyzed Three-Component Photo-ATRA-Type Reaction for Asymmetric Intermolecular C-O Coupling

, Authors: Peng-Zi Wang, Yu-Jie Liang, Xue Wu, Wei Guan, Wen-Jing Xiao, Jia-Rong Chen
Version undefined posted 06 June 2022
Posted
Jun 06, 2022
10.26434/chemrxiv-2022-jcwcw
 
Category: Physical Chemistry
,
Working Paper
, Title:

2D HETCOR Solid-State NMR Spectroscopy for Multiphase Materials with Mobility Contrast

, Authors: Zhiwei Yan, Rongchun Zhang
Version undefined posted 06 June 2022
Posted
Jun 06, 2022
10.26434/chemrxiv-2022-9ftjt
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Evaluation of binding preference of different microtubes for nanoproteomics sample preparation

, Authors: Ziwei Zhang, Yu Gao
Version undefined posted 06 June 2022
Posted
Jun 06, 2022
10.26434/chemrxiv-2022-vtz66
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Mass difference matching unfolds hidden molecular structures of dissolved organic matter

, Authors: Carsten Simon, Kai Dührkop, Daniel Petras, Vanessa-Nina Roth, Sebastian Böcker, Pieter Dorrestein, Gerd Gleixner
Version undefined posted 06 June 2022
Posted
Jun 06, 2022
10.26434/chemrxiv-2021-cxxt1-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Syntheses of Calyciphylline A-type Alkaloids (−)-10-deoxydaphnipaxianine A, (+)-daphlongamine E, and (+)-calyciphylline R via late-stage diallylic alcohol rearrangements

, Authors: Yan Zhang, Yuye Chen, Manrong Song, Bin Tan, Yujia Jiang, Chongyuan Yan, Yuyang Jiang, Xinyue Hu, Chengqian Zhang, Wenqing Chen, Jing Xu
Version undefined posted 06 June 2022
Posted
Jun 06, 2022
10.26434/chemrxiv-2022-6z22n
 
Category: Materials Chemistry
,
Working Paper
, Title:

Luminescence quenching in epitaxially grown PCN-224 type metal-organic frameworks

, Authors: Tobias Burger, Miriam Velásquez-Hernández, Robert Saf, Sergey M. Borisov, Christian Slugovc
Version undefined posted 06 June 2022
Posted
Jun 06, 2022
10.26434/chemrxiv-2022-1cr26-v2
 
Category: Energy
,
Working Paper
, Title:

Effect of Surface Roughness of Carbon Nanotube-based Catalyst Layer for Polymer Electrolyte Membrane Fuel Cell Performance

, Authors: Tsuyohiko Fujigaya, Yin Kan Phua, Don Terrence Weerathunga, Dan Wu, Chaerin Kim, Samindi Jayawickrama, Naoki Tanaka
Version undefined posted 06 June 2022
Posted
Jun 06, 2022
10.26434/chemrxiv-2022-jl00l-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Quasi-continuous cooperative adsorption mechanism in crystalline nanoporous materials

, Authors: Bartosz Mazur, Filip Formalik, Kornel Roztocki, Volodymyr Bon, Stefan Kaskel, Alexander V. Neimark, Lucyna Firlej, Bogdan Kuchta
Version undefined posted 06 June 2022
Posted
Jun 06, 2022
10.26434/chemrxiv-2022-9313q
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Multiscale Strategy for Predicting Radiation Chemistry in Polymers

, Authors: Matthew Kroonblawd, Anthony Yoshimura, Nir Goldman, Amitesh Maiti, James Lewicki, Andrew Saab
Version undefined posted 06 June 2022
Posted
Jun 06, 2022
10.26434/chemrxiv-2022-jrf38
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Direct Processing and Storage of Cell-free Plasma using Dried Plasma Spot Cards

, Authors: Keith R. Baillargeon, Giorgio Gianini Morbioli, Jessica C. Brooks, Philip R. Miljanic, Charles R. Mace
Version undefined posted 06 June 2022
Posted
Jun 06, 2022
10.26434/chemrxiv-2022-h8rp8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Effect of conformational disorder on exciton states of an azobenzene aggregate

, Authors: Evgenii Titov
Version undefined posted 06 June 2022
Posted
Jun 06, 2022
10.26434/chemrxiv-2022-k6c18
 
Category: Chemical Education
,
Review
, Title:

Spin-Coupled Generalized Valence Bond Theory: An Appealing Orbital Theory of the Electronic Structure of Atoms and Molecules

, Authors: Thom Dunning, David Cooper, Lu Xu, Peter Karadakov
Version undefined posted 06 June 2022
Posted
Jun 06, 2022
10.26434/chemrxiv-2022-lxrzw-v2
 
Category: Catalysis
,
Working Paper
, Title:

The role of polaronic states in the enhancement of CO oxidation by single-atom Pt/CeO2

, Authors: Minttu Kauppinen, Nathan Daelman, Nuria Lopez, Karoliina Honkala
Version undefined posted 06 June 2022
Posted
Jun 06, 2022
10.26434/chemrxiv-2022-m0q59
 
Category: Analytical Chemistry
,
Working Paper
, Title:

An Actionable Annotation Scoring Framework for Gas Chromatography - High Resolution Mass Spectrometry (GCHRMS)

, Authors: Jeremy Koelmel, Hongyu Xie, Elliott Price, Elizabeth Lin, Katherine Manz, Paul Stelben, Matthew Paige, Stefano Papazian, Joseph Okeme, Dean Jones, John Bowden, Dinesh Barupal, Pawel Rostkowski, Kurt Pennell, Vladimir Nikiforov, Thanh Wang, Xin Hu, Yunjia Lai, Gary Miller, Doug Walker, Jon Martin, Krystal Pollitt
Version undefined posted 06 June 2022
Posted
Jun 06, 2022
10.26434/chemrxiv-2022-dr5tc
 
Category: Materials Chemistry
,
Working Paper
, Title:

Solvent-Free Synthesis of Metal-Organic Frameworks Using Low-Melting Metal Salts

, Authors: Tyler Azbell, Tristan Pitt, Melissa Bollmeyer, Christina Cong, Kyle Lancaster, Phillip Milner
Version undefined posted 06 June 2022
Posted
Jun 06, 2022
10.26434/chemrxiv-2022-00xd7
 
Category: Organic Chemistry
,
Working Paper
, Title:

Biocompatible and selective generation of bicyclic peptides

, Authors: Sven Ullrich, Josemon George, Alexandra Coram, Richard Morewood, Christoph Nitsche
Version undefined posted 06 June 2022
Posted
Jun 06, 2022
10.26434/chemrxiv-2022-xw6cm
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Chemistry and Biology of Novel Meliaceae Limonoids

, Authors: Fayaj A. Mulani, Sharvani S. Nandikol, Hirekodathakallu V. Thulasiram
Version undefined posted 06 June 2022
Posted
Jun 06, 2022
10.26434/chemrxiv-2022-2bpb9-v3
 
Category: Catalysis
,
Review
, Title:

Tuning Selectivity in the Direct Conversion of Methane to Methanol: Bimetallic Synergistic Effects on the Cleavage of C-H and O-H Bonds over NiCu/CeO2 Catalysts

, Authors: Pablo G. Lustemberg, Sanjaya D. Senanayake, José A. Rodriguez, M. Verónica Ganduglia-Pirovano
Version undefined posted 06 June 2022
Posted
Jun 06, 2022
10.26434/chemrxiv-2022-f9ms2
 
Category: Physical Chemistry
,
Working Paper
, Title:

TMAO: Protecting Proteins from Feeling the Heat

, Authors: Mayank Boob, Shahar Sukenik, Martin Gruebele, Taras Pogorelov
Version undefined posted 06 June 2022
Posted
Jun 06, 2022
10.26434/chemrxiv-2022-40z5x-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

An Oxygen-Insensitive Biosensor and a Biofuel Cell Device based on FMN L-lactate Dehydrogenase

, Authors: Roy Cohen, Nidaa Herzallh, Matan Meirovich, Oren Bachar, Liora Frech, Yifat Cohen, Omer Yehezkeli
Version undefined posted 06 June 2022
Posted
Jun 06, 2022
10.26434/chemrxiv-2022-2l7kj
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Pulse dipolar EPR spectroscopy reveals buffer modulated cooperativity of metal templated protein dimerization

, Authors: Maria Oranges, Joshua Wort, Miki Fukushima, Edoardo Fusco, Katrin Ackermann, Bela Bode
Version undefined posted 06 June 2022
Posted
Jun 06, 2022
10.26434/chemrxiv-2022-ht2gb
 
Category: Analytical Chemistry
,
Working Paper
, Title:

In-situ synthesis of reagents in paper-based analytical devices using paper stacking

, Authors: Ayushi Chauhan, Mohet Mittal, Bhushan Toley
Version undefined posted 06 June 2022
Posted
Jun 06, 2022
10.26434/chemrxiv-2022-j7qr6
 
Category: Catalysis
,
Working Paper
, Title:

Access to Unsaturated Bicyclic Lactones by Overriding Conventional C(sp3)-H Site Selectivity

, Authors: Debabrata Maiti, Jayabrata Das, Wajid Ali, Animesh Ghosh, Tanay Pal, Astam Mandal, Chitrala Teja, Suparna Dutta, Rajagopal Pothikumar, Haibo Ge, Xinglong Zhang
Version undefined posted 06 June 2022
Posted
Jun 06, 2022
10.26434/chemrxiv-2022-4brs3
 
Category: Catalysis
,
Working Paper
, Title:

Excellent room temperature catalytic activity for formaldehyde oxidation on a single-atom iron catalyst in a moist atmosphere

, Authors: zhijian Liu, jihao Wei, guikai zhang, dewang zhang, jing zhang, weijie yang, chonghchong Wu, Gates Ian D.
Version undefined posted 07 June 2022
Posted
Jun 07, 2022
10.26434/chemrxiv-2022-4218f
 
Category: Nanoscience
,
Working Paper
, Title:

Polycrystalline Diamond Coating on Orthopaedic Implants: Realization, and Role of Surface Topology and Chemistry in Adsorption of Proteins and Cell Proliferation

, Authors: Justas Zalieckas, Ivan Rios Mondragon, Paulius Pobedinskas, Arne Skodvin Kristoffersen, Samih Mohamed-Ahmed, Cecilie Gjerde, Paul Johan Høl, Geir Hallan, Ove Nord Furnes, Mihaela-Roxana Cimpan, Ken Haenen, Bodil Holst, Martin Møller Greve
Version undefined posted 07 June 2022
Posted
Jun 07, 2022
10.26434/chemrxiv-2022-vpq0t-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

The microkinetics of ammonia synthesis: the effect of surface coverage on apparent activation energy and reaction order

, Authors: Ryusei Morimoto, Takaya Ogawa, Keiichi Ishihara
Version undefined posted 07 June 2022
Posted
Jun 07, 2022
10.26434/chemrxiv-2022-gqq4q-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

In situ Time-Resolved Spectroelectrochemistry Reveals Limitations of Biohybrid Photoelectrode Performance

, Authors: Wojciech J. Nawrocki, Michael R. Jones, Raoul N. Frese, Roberta Croce, Vincent M. Friebe
Version undefined posted 07 June 2022
Posted
Jun 07, 2022
10.26434/chemrxiv-2022-1sx92
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

What data are most valuable to screen ionic liquid entrainers for hydrofluorocarbon refrigerant reuse and recycling?

, Authors: Alejandro Garciadiego, Bridgette Befort, Gabriela Franco, Mozammel Mazumder, Alexander Dowling
Version undefined posted 07 June 2022
Posted
Jun 07, 2022
10.26434/chemrxiv-2022-b60nn
 
Category: Materials Chemistry
,
Working Paper
, Title:

Machine learning assisted high-throughput screening of zeolites for the selective adsorption of xylene isomers

, Authors: Daniel Hewitt, Tom Pope, Misbah Sarwar, Alessandro Turrina, Ben Slater
Version undefined posted 07 June 2022
Posted
Jun 07, 2022
10.26434/chemrxiv-2022-twlc6-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular Partition Coefficient from Machine Learning with Polarization and Entropy Embedded Atom- Centered Symmetry Functions

, Authors: Qiang Zhu, Qingqing Jia, Ziteng Liu, Yang Ge, Xu Gu, Ziyi Cui, Mengting Fan, Jing Ma
Version undefined posted 07 June 2022
Posted
Jun 07, 2022
10.26434/chemrxiv-2022-045wd
 
Category: Polymer Science
,
Working Paper
, Title:

Degradable Vinyl Polymer Nanoparticles/Latexes by Aqueous Nitroxide-Mediated Polymerization-Induced Self-Assembly

, Authors: Maëlle Lages, Noémie Gil, Paul Galanopoulo, Julie Mougin, Catherine Lefay, Yohann Guillaneuf, Muriel Lansalot, Franck D'Agosto, Julien Nicolas
Version undefined posted 07 June 2022
Posted
Jun 07, 2022
10.26434/chemrxiv-2022-pf8k0
 
Category: Chemical Engineering and Industrial Chemistry
,
Review
, Title:

Quantitative Sustainable Design (QSD) for the Prioritization of Research, Development, and Deployment of Technologies: A Tutorial and Review

, Authors: Yalin Li, John Trimmer, Steven Hand, Xinyi Zhang, Katherine Chambers, Hannah Lohman, Rui Shi, Diana Byrne, Sherri Cook, Jeremy Guest
Version undefined posted 07 June 2022
Posted
Jun 07, 2022
10.26434/chemrxiv-2022-rjqbn
 
Category: Organic Chemistry
,
Working Paper
, Title:

A little about Pyrazolo[3,4-d][1,2]diazepine: simple sustainable synthesis, NMR identification and prototropic equilibrium

, Authors: Serhii Bohza, Natalia Bohdan, Diana Stepanova, Alexei Nikolaev, Serhii Suikov
Version undefined posted 07 June 2022
Posted
Jun 07, 2022
10.26434/chemrxiv-2022-p1vj9
 
Category: Chemical Education
,
Working Paper
, Title:

Design of a Research-based Assessment for Children’s Attitudes and Motivation at Chemistry Outreach and Museum Events

, Authors: Christopher Bauer, Mary Emenike, Thomas Holme
Version undefined posted 07 June 2022
Posted
Jun 07, 2022
10.26434/chemrxiv-2022-2zp5p
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Modified Electrostatic Complementary Score Function and Its Application Boundary Exploration in Drug Design

, Authors: Liming Zhao, Huting Wang, yingsheng zhang
Version undefined posted 07 June 2022
Posted
Jun 07, 2022
10.26434/chemrxiv-2022-f72w5
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Mechanistic Roles of Metal- and Ligand-Protonated Species in Hydrogen Evolution with [Cp*Rh] Complexes

, Authors: Wade Henke, Yun Peng, Alex Meier, Etsuko Fujita, David Grills, Dmitry Polyansky, James Blakemore
Version undefined posted 07 June 2022
Posted
Jun 07, 2022
10.26434/chemrxiv-2022-c1cxb
 
Category: Catalysis
,
Review
, Title:

Hydrogen Producing Photocatalyst at Sunscreen for Athletics in Preventing and Healing Muscle-Nerve-Skin Injuries

, Authors: Pathik Sahoo
Version undefined posted 07 June 2022
Posted
Jun 07, 2022
10.26434/chemrxiv-2022-fsg3p
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The defective nature of CdSe quantum dots embedded in inorganic matrices

, Authors: Wenke Li, Kai Li, Xiujian Zhao, Chao Liu, François-Xavier Coudert
Version undefined posted 07 June 2022
Posted
Jun 07, 2022
10.26434/chemrxiv-2022-3jx39-v2
 
Category: Catalysis
,
Working Paper
, Title:

Highly dispersed mesoporous Au/SiO2 catalysts obtained by a direct aerosol-assisted sol-gel process

, Authors: Margot Van der Verren, Vit Vykoukal, Ales Styskalik, Carmela Aprile, Damien Debecker
Version undefined posted 07 June 2022
Posted
Jun 07, 2022
10.26434/chemrxiv-2022-tbmz3
 
Category: Catalysis
,
Working Paper
, Title:

Combining Iminium and Supramolecular Catalysis for the [4 + 2] Cycloaddition of E-Cinnamaldehydes

, Authors: Kendra Shrestha, Michael Hilyard, Indunil Alahakoon, Michael Young
Version undefined posted 07 June 2022
Posted
Jun 07, 2022
10.26434/chemrxiv-2022-c1hcf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes

, Authors: Alessandro Coretti, Camille Bacon, Roxanne Berthin, Alessandra Serva, Laura Scalfi, Iurii Chubak, Kateryna Goloviznina, Matthieu Haefele, Abel Marin-Laflèche, Benjamin Rotenberg, Sara Bonella, Mathieu Salanne
Version undefined posted 07 June 2022
Posted
Jun 07, 2022
10.26434/chemrxiv-2022-hx4c7
 
Category: Materials Chemistry
,
Working Paper
, Title:

Low humidity dependence of proton conductivity in modified zirconium (IV)-hydroxy ethylidene diphosphonates

, Authors: Takaya Ogawa, Gopinathan M. Anilkumar, Takanori Tamaki, Hidenori Ohashi, Takeo Yamaguchi
Version undefined posted 07 June 2022
Posted
Jun 07, 2022
10.26434/chemrxiv-2022-n214g
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Bayesian Optimization of Electrochemical Devices for Electrons-to-Molecules Conversions: The Case of Pulsed CO2 Electroreduction

, Authors: Daniel Frey, K.C. Neyerlin, Miguel A. Modestino
Version undefined posted 07 June 2022
Posted
Jun 07, 2022
10.26434/chemrxiv-2022-n09hc
 
Category: Organic Chemistry
,
Working Paper
, Title:

Direct Hydroxylarylation of Benzylic Carbons (sp3/sp2/sp) via Radical-Radical Cross-Coupling Powered by Paired Electrolysis

, Authors: Xiao-Wen Wang, Rui-Xue Li, Yang Deng, Zhi Guan, Chu-Sheng Huang, Yan-Hong He
Version undefined posted 07 June 2022
Posted
Jun 07, 2022
10.26434/chemrxiv-2022-fjlf3-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis of Matrine Alkaloids

, Authors: Nicholas Magann, Erin Westley, Madison Sowden, Michael Gardiner, Michael Sherburn
Version undefined posted 07 June 2022
Posted
Jun 07, 2022
10.26434/chemrxiv-2022-j87g9
 
Category: Materials Chemistry
,
Working Paper
, Title:

Towards an atomistic origin for Elasto-Plastic Bending in Organic Molecular Crystals

, Authors: Biswajit Bhattacharya, Adam A. L. Michalchuk, Dorothee Silbernagl, Nobuhiro Yasuda, Torvid Feiler, Heinz Sturm, Franziska Emmerling
Version undefined posted 07 June 2022
Posted
Jun 07, 2022
10.26434/chemrxiv-2022-8b1vj
 
Category: Polymer Science
,
Working Paper
, Title:

Identification of chitin allomorphs in poorly crystalline samples based on the complexation with ethylenediamine

, Authors: Noriyuki Isobe, Yuto Kaku, Satoshi Okada, Sachiko Kawada, Keiko Tanaka, Yoshihiro Fujiwara, Ryota Nakajima, Dass Bissessur, Chong Chen
Version undefined posted 08 June 2022
Posted
Jun 08, 2022
10.26434/chemrxiv-2022-5mj8x-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Brute force determination of the optimum pore sizes for CO2 uptake

, Authors: L. Scott Blankenship, Nawaf Albeladi, Thria Alkhaldi, Asma Madkhali, Robert Mokaya
Version undefined posted 08 June 2022
Posted
Jun 08, 2022
10.26434/chemrxiv-2022-0mrm6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine Learning Matrix Product State Ansatz for strongly correlated systems

, Authors: Sumanta K. Ghosh, Debashree Ghosh
Version undefined posted 08 June 2022
Posted
Jun 08, 2022
10.26434/chemrxiv-2022-tz462
 
Category: Catalysis
,
Review
, Title:

An Orbital Weak Interaction Theory of Catalytic Activity in Hydrogen Evolution Reaction

, Authors: Youyi Sun
Version undefined posted 08 June 2022
Posted
Jun 08, 2022
10.26434/chemrxiv-2022-qbhtp
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Ultrafast Metal Oxide Reduction at Pd/PdO2 Interface Enables One-Second Hydrogen Gas Detection Under Ambient Conditions

, Authors: Xin Geng, Shuwei Li, Zhi Mei, Dongsheng Li, Liang Zhang, Long Luo
Version undefined posted 08 June 2022
Posted
Jun 08, 2022
10.26434/chemrxiv-2022-zkqsz
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Dissecting the heterogeneous glycan profiles of recombinant coronavirus spike proteins with individual ion mass spectrometry

, Authors: Alyssa Q. Stiving, David J. Foreman, Zachary L. VanAernum, Eberhard Durr, Shiyi Wang, Josef Vlasak, Jennifer Galli, Jared O. Kafader, Xuanwen Li, Hillary Schuessler, Douglas Richardson
Version undefined posted 08 June 2022
Posted
Jun 08, 2022
10.26434/chemrxiv-2022-9vnch
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Establishing design rules for emissive materials as next generation emitters for organic light-emitting diodes: A computational perspective from the inversion of the singlet-triplet energy gap

, Authors: Gaetano Ricci, Juan-Carlos Sancho-Garcia, Yoann Olivier
Version undefined posted 08 June 2022
Posted
Jun 08, 2022
10.26434/chemrxiv-2022-sn3bl
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Design of metal-organic assemblies via shape complementarity and conformational constraints in dual curvature ligands

, Authors: Cui-Lian Liu, Eduard Bobylev, Brice Kauffmann, Koen Robeyns, Yann Garcia, Joost Reek, Michael Singleton
Version undefined posted 08 June 2022
Posted
Jun 08, 2022
10.26434/chemrxiv-2021-4z45w-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

The Role of Quantum Interference in Intramolecular Singlet Fission

, Authors: Kaia Parenti, Rafi Chesler, Guiying He, Pritam Bhattacharyya, Beibei Xiao, Daniel Malinowski, Jocelyn Zhang, Xiaodong Yin, Alok Shukla, Sumit Mazumdar, Matthew Sfeir, Luis Campos
Version undefined posted 08 June 2022
Posted
Jun 08, 2022
10.26434/chemrxiv-2022-20qd5
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

From dopamine 4 to sigma 1: synthesis, SAR and biological characterization of a piperidine scaffold of s1 modulators

, Authors: Corey Hopkins, Kirsten Tolentino, Viktoriya Mashinson
Version undefined posted 08 June 2022
Posted
Jun 08, 2022
10.26434/chemrxiv-2022-cj13g
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Identification of Bioactive Conformational Space of Flexible Endogenous Lipid Mediator Lysophosphoserine Based on Accessible Spaces and Activities of Conformationally Restricted Analogues

, Authors: Sejin Jung, Nobuaki Yasuo, Misa Sayama, Luying Chen, Yuko Otani, S. Roy Kimura, Tomohiko Ohwada, Masakazu Sekijima
Version undefined posted 08 June 2022
Posted
Jun 08, 2022
10.26434/chemrxiv-2022-bfgzt
 
Category: Physical Chemistry
,
Working Paper
, Title:

Conformer Selection Upon Dilution with Water: The Fascinating Case of Liquid Ethylene Glycol Studied via Molecular Dynamics Simulations

, Authors: Anjali Gaur, SUNDARAM BALASUBRAMANIAN
Version undefined posted 08 June 2022
Posted
Jun 08, 2022
10.26434/chemrxiv-2022-wgzsj
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Degradation Pathways and Complete Defluorination of Chlorinated Polyfluoroalkyl Substances (Clx−PFAS)

, Authors: Jinyu Gao, Zekun Liu, Jun Huang, Jinyong Liu
Version undefined posted 08 June 2022
Posted
Jun 08, 2022
10.26434/chemrxiv-2022-ql20q
 
Category: Catalysis
,
Working Paper
, Title:

Role of oxide support in electrocatalytic nitrate reduction on Cu

, Authors: O. Quinn Carvalho, Sophia R.S. Jones, Ashley E. Berninghaus, Richard F. Hilliard, Tyler S. Radniecki, Kelsey A. Stoerzinger
Version undefined posted 08 June 2022
Posted
Jun 08, 2022
10.26434/chemrxiv-2022-1bqb5
 
Category: Materials Chemistry
,
Working Paper
, Title:

Direct evidence of exfoliation efficiency and graphene dispersibility of green solvents towards sustainable graphene production

, Authors: Kai Ling Ng, Barbara M Maciejewska, Ling Qin, Colin Johnston, Jesus Barrio, Maria-Magdalena Titirici, Iakovos Tzanakis, Dmitry Eskin, Kyriakos Porfyrakis, Jiawei Mi, Nicole Grobert
Version undefined posted 08 June 2022
Posted
Jun 08, 2022
10.26434/chemrxiv-2022-fxg8s
 
Category: Materials Science
,
Working Paper
, Title:

ColorLab: Visualizing Color from Absorbance Spectra

, Authors: Spencer M. Yeager, Michael A. Anderson, Priscilla Babiak, Bryon W. Larson, Erin L. Ratcliff
Version undefined posted 08 June 2022
Posted
Jun 08, 2022
10.26434/chemrxiv-2022-g5v90
 
Category: Materials Chemistry
,
Working Paper
, Title:

Elucidating the Impact of Structural Parameters on the Glass Transition Temperatures of Bottlebrush Polymers

, Authors: Michael Dearman, Nduka D. Ogbonna, Chamberlain A Amofa, Andrew J Peters, JIMMY LAWRENCE
Version undefined posted 08 June 2022
Posted
Jun 08, 2022
10.26434/chemrxiv-2022-g9bvt
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Investigation of the Effectiveness of Aquatic Plants in Filtering Contaminated Water

, Authors: Andrew Lee, Jude Clapper
Version undefined posted 08 June 2022
Posted
Jun 08, 2022
10.26434/chemrxiv-2022-dgvgt-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Highly stable hierarchically structured all-polymeric lubricant-infused films prevent blood stains and repel multi drug-resistant pathogens

, Authors: Elisabet Afonso, Fereshteh Bayat, Liane Ladouceur, Shadman Khan, Aránzazu Martínez-Gómez, Jeffrey Weitz, Zeinab Hosseinidoust, Pilar Tiemblo, Nuria García, Tohid Didar
Version undefined posted 08 June 2022
Posted
Jun 08, 2022
10.26434/chemrxiv-2022-vqnwj
 
Category: Organic Chemistry
,
Working Paper
, Title:

Dissipative self-assembly of metal-organic complexes

, Authors: Jean-François Ayme, Bernd Bruchmann, Lydia Karmazin, Nathalie Kyritsakas
Version undefined posted 08 June 2022
Posted
Jun 08, 2022
10.26434/chemrxiv-2022-flnh4-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Predicting Solubility Limits of Organic Solutes for a Wide Range of Solvents and Temperatures

, Authors: Florence Vermeire, Yunsie Chung, William Green
Version undefined posted 08 June 2022
Posted
Jun 08, 2022
10.26434/chemrxiv-2022-92hl1-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification of Styryl Sulfonyl Fluoride (SSF) as An Efficient, Robust and Irreversible Cysteine-specific Protein Bioconjugation Reagent

, Authors: Jie Li, Qingsong Wu, Xue Qi, Ji Li, Qinheng Zheng, Xinlu Zhao, Wannan Li, Shiming Sun, Wanxing Sha, Yang Yang, Yi Yang
Version undefined posted 08 June 2022
Posted
Jun 08, 2022
10.26434/chemrxiv-2022-hlfkq
 
Category: Polymer Science
,
Working Paper
, Title:

Hydrogen Bonding-Induced Oxygen Clusters and Long-Lived Room Temperature Phosphorescence from Amorphous Polylols

, Authors: Bin Liu, Kang Chen, Ya-Ling Wang, Hai-Ru Li, Bo Chu, Zi-Shan Yan, Hao-Ke Zhang, Yong-Zhen Yang, Shengliang Hu, Xing-Hong Zhang
Version undefined posted 09 June 2022
Posted
Jun 09, 2022
10.26434/chemrxiv-2022-r228j
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Can a Finite Chain of Hydrogen Cyanide Molecules Model a Crystal?

, Authors: Chieh-Min Hsieh, Björn Grabbet, Felix Zeller, Sanna Benter, Tarek Scheele, Norman Sieroka, Tim Neudecker
Version undefined posted 09 June 2022
Posted
Jun 09, 2022
10.26434/chemrxiv-2022-7668b
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Infrared Diffusion-Ordered Spectroscopy Reveals Molecular Size and Structure

, Authors: Giulia Giubertoni, Gijs Rombouts, Federico Caporaletti, Antoine Deblais, Rianne van Diest, Joost Reek, Daniel Bonn, Sander Woutersen
Version undefined posted 09 June 2022
Posted
Jun 09, 2022
10.26434/chemrxiv-2022-1xsq2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Electrochemical mechanistic analysis from cyclic voltammograms based on deep learning

, Authors: Benjamin Hoar, Weitong Zhang, Shuangning Xu, Rana Deeba, Cyrille Costentin, Quanquan Gu, Chong Liu
Version undefined posted 09 June 2022
Posted
Jun 09, 2022
10.26434/chemrxiv-2022-5znm9
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A high-throughput assay for identifying diverse antagonists of the binding interaction between the ACE2 receptor and the dynamic spike proteins of SARS-CoV-2

, Authors: Rachel Sammons, Amanda Bohanon, Anvinth Kowtha, Audrey Dejong, Eun Cho, Tamer Kaoud, Kevin Dalby
Version undefined posted 09 June 2022
Posted
Jun 09, 2022
10.26434/chemrxiv-2022-vc84b
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Radioactive elements curium and americium support methylotrophic bacterial life

, Authors: Helena Singer, Robin Steudtner, Andreas Klein, Carolin Rulofs, Cathleen Zeymer, Björn Drobot, Arjan Pol, Norma Cecilia Martinez-Gomez, Huub Op den Camp, Lena Daumann
Version undefined posted 09 June 2022
Posted
Jun 09, 2022
10.26434/chemrxiv-2022-zn3t4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of 3-Borylated Cyclobutanols from Epihalohydrins or Epoxy Alcohol Derivatives

, Authors: Tyler McDonald, Sophie Rousseaux
Version undefined posted 09 June 2022
Posted
Jun 09, 2022
10.26434/chemrxiv-2022-99gl2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Predicting the properties of salt water using neural network potentials and continuum solvent theory

, Authors: Joshua Pagotto, Junji Zhang, Timothy Duignan
Version undefined posted 09 June 2022
Posted
Jun 09, 2022
10.26434/chemrxiv-2022-jndlx
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic Photochemical Enantioselective α-Alkylation with Pyridinium Salts

, Authors: Santhivardhana Reddy Yetra, Nathan Schmitt, Uttam Tambar
Version undefined posted 09 June 2022
Posted
Jun 09, 2022
10.26434/chemrxiv-2022-1c530
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Reconstruction of lossless molecular representations, SMILES and SELFIES, from fingerprints

, Authors: Umit Volkan Ucak, Islambek Ashyrmamatov, Juyong Lee
Version undefined posted 09 June 2022
Posted
Jun 09, 2022
10.26434/chemrxiv-2022-tqv76-v2
 
Category: Energy
,
Working Paper
, Title:

Enhancing the charging performance of lithium-ion batteries by reducing SEI and charge transfer resistances

, Authors: Zongjian Li, Jing Liu, Yunan Qin, Tao Gao
Version undefined posted 09 June 2022
Posted
Jun 09, 2022
10.26434/chemrxiv-2022-j02kn
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Inducing Conductive Surface Layer on Nb2O5 via Ar-ion Bombardment: Enhanced Electrochemical Performance for Li-ion Batteries

, Authors: Shaoning Zhang, Jinkwang Hwang, Yuta Sato, Kazuhiko Matsumoto, Rika Hagiwara
Version undefined posted 09 June 2022
Posted
Jun 09, 2022
10.26434/chemrxiv-2022-qpc96-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Experimental observation of the resonant doorways to the anion chemistry: the dynamic role of the dipole-bound Feshbach resonances in the dissociative electron attachment

, Authors: Do Hyung Kang, Jinwoo Kim, Han Jun Eun, Sang Kyu Kim
Version undefined posted 09 June 2022
Posted
Jun 09, 2022
10.26434/chemrxiv-2022-zqmbv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Emergent sequence biasing in step-growth copolymerization: influence of non-bonded interactions and comonomer reactivities

, Authors: Nhu Nguyen, Ryan Hamblin, Kateri DuBay
Version undefined posted 09 June 2022
Posted
Jun 09, 2022
10.26434/chemrxiv-2022-vj3cx
 
Category: Catalysis
,
Working Paper
, Title:

Facile synthesis of Pd@MOF catalyst and its application for High Selective Hydrogenation and Hydrodeoxygenation of Biomass-Derived Compounds

, Authors: Jianguo liu, Xiuzhi Wei, Xinghua Zhang, Lungang Chen, Qi Zhang, Longlong Ma
Version undefined posted 09 June 2022
Posted
Jun 09, 2022
10.26434/chemrxiv-2022-47vqd
 
Category: Catalysis
,
Working Paper
, Title:

Non-Directed Pd-Catalyzed Electrooxidative Olefination of Arenes

, Authors: Subir Panja, Salman Ahsan, Tanay Pal, Simon Kolb, Wajid Ali, Sulekha Sharma, Chandan Das, Jagrit Grover, Arnab Dutta, Daniel B. Werz, Amit Paul, Debabrata Maiti
Version undefined posted 09 June 2022
Posted
Jun 09, 2022
10.26434/chemrxiv-2022-ng823
 
Category: Materials Chemistry
,
Working Paper
, Title:

Chemically tuning attractive and repulsive interactions between solubilizing oil droplets

, Authors: Ciera Wentworth, Alexander Castonguay, Pepijn Moerman, Caleb Meredith, Rebecca Balaj, Seong Ik Cheon, Lauren Zarzar
Version undefined posted 09 June 2022
Posted
Jun 09, 2022
10.26434/chemrxiv-2022-zrz7b-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Chemo-selective Aziridination and Oxyamination of Alkenes with Nano-cobalt catalyst

, Authors: Wenxuan Xue, Sanxia Chen, Heng Yang, Ziguang Yang, Feng Chen, Conghui Tang
Version undefined posted 09 June 2022
Posted
Jun 09, 2022
10.26434/chemrxiv-2022-ggq77-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Anomalous Pi-backbonding in Complexes between B(SiR3)3 and N2: Catalytic Activation and the Breaking of Scaling Relations

, Authors: Tore Brinck, Suman Sahoo
Version undefined posted 09 June 2022
Posted
Jun 09, 2022
10.26434/chemrxiv-2022-bwgdk
 
Category: Catalysis
,
Working Paper
, Title:

Surfactant Effects on Hydrogen Evolution by Small Molecule Non-Fullerene Acceptor Nanoparticles

, Authors: Andrew Dolan, Jessica de la Perrelle, Emily Milsom, Thomas Small, Gregory Metha, Xun Pan, Mats Andersson, David Huang, Tak W. Kee
Version undefined posted 09 June 2022
Posted
Jun 09, 2022
10.26434/chemrxiv-2022-8d6p7
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Sequential Activation of Spatially Localized Oligonucleotides

, Authors: Moshe Rubanov, Phillip Dorsey, Dominic Scalise, Rebecca Schulman
Version undefined posted 09 June 2022
Posted
Jun 09, 2022
10.26434/chemrxiv-2022-4jcv6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

One-shot trajectory learning of open quantum systems dynamics

, Authors: ARIF ULLAH, Pavlo O. Dral
Version undefined posted 09 June 2022
Posted
Jun 09, 2022
10.26434/chemrxiv-2022-gwvg4-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Response to Comment on “Following molecular mobility during chemical reactions: no evidence for active propulsion” and “Molecular diffusivity of click reaction components: the diffusion enhancement question”

, Authors: Nasrollah Rezaei-Ghaleh, Jaime Agudo-Canalejo, Christian Griesinger, Ramin Golestanian
Version undefined posted 09 June 2022
Posted
Jun 09, 2022
10.26434/chemrxiv-2022-6sxtg
 
Category: Materials Chemistry
,
Working Paper
, Title:

Transferring molecular level changes to bulk properties via tunable self-assembly and hierarchical ordering

, Authors: Lisa Thomson, Daniel McDowall, Libby Marshall, Olivia Marshall, Henry Ng, Joe Homer, Eirini Theodosiou, Paul Topham, Louise Serpell, Robert Poole, Annela Seddon, Dave Adams
Version undefined posted 10 June 2022
Posted
Jun 10, 2022
10.26434/chemrxiv-2022-ch2dx
 
Category: Catalysis
,
Working Paper
, Title:

Photochemical Strategies Enable the Synthesis of Tunable Azetidine-Based Energetic Materials

, Authors: Corinna Schindler, Katie Rykaczewski, Marc Becker, Manasi Anantpur, Rosario Sausa, Eric Johnson, Joshua Orlicki, Eric Bukowski, Jesse Sabatini
Version undefined posted 10 June 2022
Posted
Jun 10, 2022
10.26434/chemrxiv-2022-x9h5f
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Selectivity and Efficiency of the Ligation of The Pyrene:Abasic Base Pair by T4 DNA Ligase: Towards Abasic Lesion Detection by Ligation

, Authors: Hansol Park, Julianne Gibbs
Version undefined posted 10 June 2022
Posted
Jun 10, 2022
10.26434/chemrxiv-2022-f529m
 
Category: Catalysis
,
Review
, Title:

Enabling the Circular Economy through Chemical Recycling and Upcycling of End-of-Use Plastics

, Authors: Siddhesh Borkar, Ryan Helmer, Fatima Mahnaz, Wafaa Majzoub, Waad Mahmoud, Ma'moun Al-Rawashdeh, Manish Shetty
Version undefined posted 10 June 2022
Posted
Jun 10, 2022
10.26434/chemrxiv-2022-xzkvs
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Actinide Arene-Metalates: 2. A Neutral Uranium Bis(Anthracenide) Sandwich Complex and Elucidation of its Electronic Structure

, Authors: Jesse Murillo, Rina Bhowmick, Katie Harriman, Alejandra Gomez-Torres, Joshua Wright, Pere Miro, Alejandro Metta-Magana, Muralee Murugesu, Bess Vlaisavljevich, Skye Fortier
Version undefined posted 10 June 2022
Posted
Jun 10, 2022
10.26434/chemrxiv-2022-dnstl
 
Category: Physical Chemistry
,
Working Paper
, Title:

Residue-specific high-resolution 17O solid-state NMR of peptides: multidimensional indirect 1H detection and magic-angle spinning

, Authors: Ivan Hung, Eric G. Keeler, Wenping Mao, Peter L. Gor'kov, Robert G. Griffin, Zhehong Gan
Version undefined posted 10 June 2022
Posted
Jun 10, 2022
10.26434/chemrxiv-2022-gcz36
 
Category: Energy
,
Review
, Title:

A Brief History of and Insight in the Choice of Sensitizers/Dyes for Dye Sensitized Solar Cells

, Authors: Anik Sen, Miftahussurur Hamidi Putra, Abul Kalam Biswas, Anil Kumar Behera Behera, Axel Gross
Version undefined posted 10 June 2022
Posted
Jun 10, 2022
10.26434/chemrxiv-2022-fxl2z
 
Category: Physical Chemistry
,
Working Paper
, Title:

Accurate theoretical evaluation of strain energy of all-carboatomic ring (cyclo[2n]carbon), boron nitride ring, and cyclic polyacetylene

, Authors: Tian Lu, Zeyu Liu, Qinxue Chen
Version undefined posted 10 June 2022
Posted
Jun 10, 2022
10.26434/chemrxiv-2022-v8w9h
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Computational and Experimental Design of Quinones for Electrochemical CO2 Capture and Concentration

, Authors: Alessandra Zito, Daniel Bim, Santiago Vargas, Anastassia Alexandrova, Jenny Yang
Version undefined posted 10 June 2022
Posted
Jun 10, 2022
10.26434/chemrxiv-2022-cf6v2
 
Category: Energy
,
Working Paper
, Title:

Monofluoro-ether electrolyte design with reduced Li+-anion coordination enables fast-charging ultrahigh-voltage lithium metal batteries

, Authors: Digen Ruan, Lijiang Tan, Shunqiang Chen, Jiajia Fan, Qingshun Nian, Li Chen, Zihong Wang, Xiaodi Ren
Version undefined posted 10 June 2022
Posted
Jun 10, 2022
10.26434/chemrxiv-2022-kh1qq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

DFTB parameters for the Periodic Table: part III, Spin-Orbit Coupling

, Authors: Gautam Jha, Thomas Heine
Version undefined posted 10 June 2022
Posted
Jun 10, 2022
10.26434/chemrxiv-2022-42893-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Chiral perovskite nanoplatelets exhibiting circularly polarized luminescence through ligand optimization

, Authors: Austin Hubley, Amina Bensalah-Ledoux, Bruno Baguenard, Stephan Guy, Benjamin Abécassis, Benoit Mahler
Version undefined posted 10 June 2022
Posted
Jun 10, 2022
10.26434/chemrxiv-2022-kt5wn-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Computer Vision for Understanding Catalyst Degradation Kinetics

, Authors: Chunhui Yan, Megan Cowie, Calum Howcutt, Katherine Wheelhouse, Neil Hodnett, Martin Kollie, Martin Gildea, Martin Goodfellow, Marc Reid
Version undefined posted 10 June 2022
Posted
Jun 10, 2022
10.26434/chemrxiv-2022-n0wf3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A New Weighted Associative Classifier Based on Nature Language Processing and Its Application in Chemical Data Mining

, Authors: Pulan Yu
Version undefined posted 10 June 2022
Posted
Jun 10, 2022
10.26434/chemrxiv-2022-v6vgm
 
Category: Energy
,
Working Paper
, Title:

Novel organic electrode material for LIBs

, Authors: San Chong Ng, Ka Hei Chan, Janelle Camille Shi Chen, Choi Ngo Sou
Version undefined posted 10 June 2022
Posted
Jun 10, 2022
10.26434/chemrxiv-2022-b2m2q
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Cationic Gold(II) Complexes: Experimental and Theoretical Study

, Authors: Jaya Mehara, Adarsh Koovakattil Surendran, Teun van Wieringen, Deeksha Setia, Cina Foroutan-Nejad, Michal Straka, Lubomir Rulisek, Jana Roithova
Version undefined posted 10 June 2022
Posted
Jun 10, 2022
10.26434/chemrxiv-2022-tvrt8
 
Category: Physical Chemistry
,
Working Paper
, Title:

The Temperature Dependence of the Linear-in-Density Thermal Conductivity Coefficient Arising from the Lennard-Jones (12-6) Potential

, Authors: Arno Laesecke
Version undefined posted 13 June 2022
Posted
Jun 13, 2022
10.26434/chemrxiv-2022-4wrm1
 
Category: Catalysis
,
Working Paper
, Title:

Continuous Addition Kinetic Elucidation: Catalyst and Reactant Order, Rate Constant, and Poisoning from a Single Experiment

, Authors: Peter Williams, Charles Killeen, Ian Chagunda, Brett Henderson, Sofia Donnecke, Wil Munro, Jaspreet Sidhu, Denaisha Kraft, David Harrington, Scott McIndoe
Version undefined posted 13 June 2022
Posted
Jun 13, 2022
10.26434/chemrxiv-2022-52g7z-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Molecular Assays Simulator to Unravel Predictors Hacking in goal-directed molecular generations

, Authors: Joseph-André Turk, Philippe Gendreau, Nicolas Drizard, Yann Gaston-Mathé
Version undefined posted 13 June 2022
Posted
Jun 13, 2022
10.26434/chemrxiv-2022-dl347
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Radical Activation of Ammonia and Water at Bismuth(II)

, Authors: Xiuxiu Yang, Edward Reijerse, Kalishankar Bhattacharyya, Markus Leutzsch, Markus Kochius, Nils Nöthling, Julia Busch, Alexander Schnegg, Alexander Auer, Josep Cornella
Version undefined posted 13 June 2022
Posted
Jun 13, 2022
10.26434/chemrxiv-2022-4rcdc
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Metal-Catalyzed and Metal-Free Nucleophilic Substitution of 7-I-B18H21

, Authors: Kierstyn Anderson, Peter Djurovich, Victoria Rubio, Aimee Liang, Alexander Spokoyny
Version undefined posted 13 June 2022
Posted
Jun 13, 2022
10.26434/chemrxiv-2022-c52jp
 
Category: Organic Chemistry
,
Working Paper
, Title:

Pyridine N-oxides as HAT reagents for photochemical C-H functionalization of electron-deficient heteroarenes

, Authors: Łukasz Ciszewski, Dorota Gryko
Version undefined posted 13 June 2022
Posted
Jun 13, 2022
10.26434/chemrxiv-2022-j348w
 
Category: Materials Science
,
Working Paper
, Title:

Systematic analysis of the nitrogen adsorption-desorption isotherms recorded for a series of microporous – mesoporous amorphous aluminosilicates using classical methods

, Authors: Víctor Gabriel Baldovino Medrano, Viviana Niño Celis, Rafael Isaacs Giraldo
Version undefined posted 13 June 2022
Posted
Jun 13, 2022
10.26434/chemrxiv-2022-8v4h3
 
Category: Catalysis
,
Working Paper
, Title:

Enhanced catalytic activity of ammonia synthesis over Ru/CaH2 by addition of oxygen

, Authors: Ryusei Morimoto, Takaya Ogawa, Koichi Ueno, Hideyuki Okumura, Keiichi Ishihara
Version undefined posted 13 June 2022
Posted
Jun 13, 2022
10.26434/chemrxiv-2022-2l33h
 
Category: Materials Chemistry
,
Working Paper
, Title:

Bioinspired Spindles using Peptide-DNA Nanotechnology

, Authors: Margaret L. Daly, Kengo Nishi, Stephen J. Klawa, Kameryn Y. Hinton, Yuan Gao, Ronit Freeman
Version undefined posted 13 June 2022
Posted
Jun 13, 2022
10.26434/chemrxiv-2022-pg0nv
 
Category: Energy
,
Working Paper
, Title:

Understanding the processability of graphite blend electrodes with silicon nanoparticles

, Authors: Diana Zapata Dominguez, Alejandro A. Franco
Version undefined posted 13 June 2022
Posted
Jun 13, 2022
10.26434/chemrxiv-2022-p891w
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Lipidomic Comparison of 2D and 3D Colon Cancer Cell Culture Models

, Authors: Fernando Tobias, Amanda B Hummon
Version undefined posted 13 June 2022
Posted
Jun 13, 2022
10.26434/chemrxiv-2022-hfzzr
 
Category: Catalysis
,
Working Paper
, Title:

Photoinduced transfer hydrogenation of nitrogen to ammonia using a Mo-catalyst and a Hantzsch ester donor is demonstrated with and without an Ir-photoredox co-catalyst

, Authors: Christian Johansen, Emily Boyd, Jonas Peters
Version undefined posted 13 June 2022
Posted
Jun 13, 2022
10.26434/chemrxiv-2022-sn16v
 
Category: Catalysis
,
Working Paper
, Title:

Rhodium-Catalyzed Selective C(sp2)-H Activation/Annulation of tert- butyl benzoyloxycarbamates with 1,3-Diynes: A one Step Access to Alkynylated Isocoumarins and Bis-Isocoumarins

, Authors: Bedadyuti Vedvyas Pati, Shyam Kumar Banjare, Gopal Krusna Das Adhikari, Tanmayee Nanda, Ponneri C. Ravikumar
Version undefined posted 13 June 2022
Posted
Jun 13, 2022
10.26434/chemrxiv-2022-j040j
 
Category: Catalysis
,
Working Paper
, Title:

Enantioselective Hydroalkenylation and Hydroalkynylation of Alkenes Enabled by a Transient Directing Group

, Authors: Amit Simlandy, Johny Nguyen, Lucas Oxtoby, Quynh Wong, Jason Chen, Keary Engle
Version undefined posted 13 June 2022
Posted
Jun 13, 2022
10.26434/chemrxiv-2022-h8w0k
 
Category: Nanoscience
,
Working Paper
, Title:

Platform of spectral analysis based on a tunable coupling between metasurface and molecular vibration

, Authors: Yoshiaki Nishijima, Saulius Juodkazis
Version undefined posted 13 June 2022
Posted
Jun 13, 2022
10.26434/chemrxiv-2022-gnwjm
 
Category: Nanoscience
,
Working Paper
, Title:

Control of vibration-metasurface coupling at mid-infrared spectral window for inorganic thermal emitters

, Authors: Yoshiaki Nishijima, Saulius Juodkazis
Version undefined posted 13 June 2022
Posted
Jun 13, 2022
10.26434/chemrxiv-2022-hj910
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Computationally aided design of defect-appended aliphatic amines for CO2 activation within UiO-66

, Authors: Gerard Pareras, Marco Taddei, Davide Tiana
Version undefined posted 13 June 2022
Posted
Jun 13, 2022
10.26434/chemrxiv-2022-hcnfk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Electron Transfer of Functionalised Quinones in Acetonitrile

, Authors: Tzu-Yao Hsu, Roxanne Berthin, Alessandra Serva, Kyle Reeves, Mathieu Salanne, Guillaume Jeanmairet
Version undefined posted 13 June 2022
Posted
Jun 13, 2022
10.26434/chemrxiv-2022-36db2
 
Category: Organic Chemistry
,
Working Paper
, Title:

The occurrence of ansamers in the synthesis of cyclic peptides

, Authors: Guiyang Yao, Simone Kosol, Marius Wenz, Elisabeth Irran, Bettina Keller, Oliver Trapp, Roderich Süssmuth
Version undefined posted 13 June 2022
Posted
Jun 13, 2022
10.26434/chemrxiv-2022-ll8lq
 
Category: Materials Science
,
Working Paper
, Title:

Transfer and Active Learning of High Dimensional Neural Network Potentials for Transition Metal Clusters and Bulk

, Authors: Bilvin Varughese, Sukriti Manna, Troy Loeffler, Rohit Batra, Mathew Cherukara, Subramanian K.R.S. Sankaranarayanan
Version undefined posted 13 June 2022
Posted
Jun 13, 2022
10.26434/chemrxiv-2022-czn71
 
Category: Materials Science
,
Working Paper
, Title:

Direct evidence for the key role of protons in the protonic p-n junction using L-band EPR and polyaniline as a proton-sensitive spin probe

, Authors: Jerzy J. Langer, Mikołaj Baranowski, Maciej Kujawa, Sebastian Golczak
Version undefined posted 13 June 2022
Posted
Jun 13, 2022
10.26434/chemrxiv-2022-l0jfx
 
Category: Physical Chemistry
,
Working Paper
, Title:

Efficient photoredox cycles to control perylenediimide self-assembly

, Authors: Chunfeng Chen, Jorge Valera, Takuji Adachi, Thomas Hermans
Version undefined posted 14 June 2022
Posted
Jun 14, 2022
10.26434/chemrxiv-2022-3lsjg-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Single Cell Proteomics Analysis of Drug Response Shows its Potential as a Drug Discovery Platform

, Authors: Juerg Straubhaar, Alexandria D’Souza, Zachary Niziolek, Bogdan Budnik
Version undefined posted 14 June 2022
Posted
Jun 14, 2022
10.26434/chemrxiv-2022-js9wz-v2
 
Category: Catalysis
,
Review
, Title:

An Orbital Weak Interaction Theory of Catalytic Activity in Ammonia Synthesis and Hydrogen Evolution Reaction

, Authors: Youyi Sun
Version undefined posted 14 June 2022
Posted
Jun 14, 2022
10.26434/chemrxiv-2022-2l1fp-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Tandem rigidification and π-extension as a key tool for the development of a narrow linewidth yellow hyperfluorescent OLED system.

, Authors: Krzysztof Bartkowski, Paola Zimmermann Crocomo, Michał Kochman, Dharmendra Kumar, Adam Kubas, Przemysław Data, Marcin Lindner
Version undefined posted 14 June 2022
Posted
Jun 14, 2022
10.26434/chemrxiv-2022-nsgck
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Simulation Reveals the Environment-dependent Conformational Switching of Macrocycles

, Authors: Daniel Sethio, Vasanthanathan Poongavanam, Ruisheng Xiong, Mohit Tyagi, Duc Duy Vo, Roland Lindh, Jan Kihlberg
Version undefined posted 14 June 2022
Posted
Jun 14, 2022
10.26434/chemrxiv-2022-q15h6
 
Category: Materials Science
,
Working Paper
, Title:

Computer-aided design of elastin-like polypeptides with controlled viscoelastic and structural properties

, Authors: Diego López Barreiro, Abel Folch-Fortuny, Iain Muntz, Jens C. Thies, Cees M. J. Sagt, Gijsje H. Koenderink
Version undefined posted 14 June 2022
Posted
Jun 14, 2022
10.26434/chemrxiv-2022-9zjsk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Paramagnetic NMR Shielding Tensors Based on Scalar Exact Two-Component and Spin-Orbit Perturbation Theory

, Authors: Florian Bruder, Yannick J. Franzke, Florian Weigend
Version undefined posted 14 June 2022
Posted
Jun 14, 2022
10.26434/chemrxiv-2022-zx0bq-v2
 
Category: Materials Science
,
Working Paper
, Title:

Calibrate Ligand-ligand Interaction on Nanocrystals via the Dynamic Volume of Chain Segments

, Authors: Weicheng Cao, Zhenfeng Pang, Xiaoqi Zhou, Zhenming Cao, Jiachen Li, Qi Wang, Xiaogang Peng, Xueqian Kong
Version undefined posted 14 June 2022
Posted
Jun 14, 2022
10.26434/chemrxiv-2022-f3lks-v3
 
Category: Energy
,
Review
, Title:

Materials availability and supply chain considerations for vanadium in grid-scale redox flow batteries

, Authors: Kara Rodby, Robert Jaffe, Elsa Olivetti, Fikile Brushett
Version undefined posted 14 June 2022
Posted
Jun 14, 2022
10.26434/chemrxiv-2022-tnpsv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Aqueous Speciation of Tetravalent Actinides in the Presences of Chloride and Nitrate Ligands

, Authors: Rameswar Bhattacharjee, Pere Miro
Version undefined posted 14 June 2022
Posted
Jun 14, 2022
10.26434/chemrxiv-2022-pmpzh
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery of all-D-peptide inhibitors of SARS CoV 2 3C-like protease

, Authors: Raphael Eberle, Marc Sevenich, Ian Gering, Lara Scharbert, Birgit Strodel, Karoline Santur, Jeannine Mohrlüder, Mônika Coronado, Dieter Willbold
Version undefined posted 14 June 2022
Posted
Jun 14, 2022
10.26434/chemrxiv-2022-rjdzz
 
Category: Organic Chemistry
,
Working Paper
, Title:

Scalable, Chemoselective Ni-Electrocatalytic Sulfinylation of Aryl Halides with SO2

, Authors: Terry Shing-Bong Lou, Yu Kawamata, Tamara Ewing, Guillermo Correa-Otero, Michael Collins, Phil Baran
Version undefined posted 14 June 2022
Posted
Jun 14, 2022
10.26434/chemrxiv-2022-7g34w
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Diffusion of Water Confined between Graphene Oxide Layers: Implications for Membrane Filtration

, Authors: Moyassar Meshhal, Oliver Kuehn
Version undefined posted 14 June 2022
Posted
Jun 14, 2022
10.26434/chemrxiv-2022-wcnn3-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Classifying and understanding the reactivities of Mo based alkyne metathesis catalysts from 95Mo NMR chemical shift descriptors

, Authors: Zachariah Berkson, Lukas Lätsch, Julius Hillenbrand, Alois Fürstner, Christophe Copéret
Version undefined posted 14 June 2022
Posted
Jun 14, 2022
10.26434/chemrxiv-2022-44f05
 
Category: Catalysis
,
Review
, Title:

Continuous flow single-atom catalysis: a viable organic process technology?

, Authors: Mario Pagliaro, Cristina Della Pina, Rosaria Ciriminna
Version undefined posted 14 June 2022
Posted
Jun 14, 2022
10.26434/chemrxiv-2022-t3wcj
 
Category: Catalysis
,
Working Paper
, Title:

Thermally Activated Tunneling in the Two-Water Bridge Catalyzed Tautomerization of Phosphinylidene Compounds

, Authors: Ashim Nandi, Gershom Martin
Version undefined posted 14 June 2022
Posted
Jun 14, 2022
10.26434/chemrxiv-2022-0z4gm
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Direct synthesis of cyanate anion from dinitrogen catalysed by molybdenum complexes bearing pincer-type ligand

, Authors: Takayuki Itabashi, Kazuya Arashiba, Akihito Egi, Hiromasa Tanaka, Shogo Kuriyama, Kazunari Yoshizawa, Yoshiaki Nishibayashi
Version undefined posted 14 June 2022
Posted
Jun 14, 2022
10.26434/chemrxiv-2022-53r4m
 
Category: Materials Chemistry
,
Working Paper
, Title:

Two Boron Atoms versus One – High-performance Deep-blue Multi-resonance Thermally Activated Delayed Fluorescence Emitters Targeting BT. 2020 Standard

, Authors: Chin-Yiu Chan, Subeesh Madayanad Suresh, Yi-Ting Lee, Youichi Tsuchiya, Tomas Matulaitis, David Hall, Alexandra Slawin, Stuart Warriner, David Beljonne, Yoann Olivier, Chihaya Adachi, Eli Zysman-Colman
Version undefined posted 14 June 2022
Posted
Jun 14, 2022
10.26434/chemrxiv-2022-fjg31
 
Category: Physical Chemistry
,
Working Paper
, Title:

Zero- to Ultralow-Field Nuclear Magnetic Resonance Enhanced with Dissolution Dynamic Nuclear Polarization

, Authors: Román Picazo-Frutos, Quentin Stern, John Blanchard, Olivier Cala, Morgan Ceillier, Samuel F. Cousin, James Eills, Stuart J. Elliott, Sami Jannin, Dmitry Budker
Version undefined posted 14 June 2022
Posted
Jun 14, 2022
10.26434/chemrxiv-2022-f8t03-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Harvesting a wide spectral range of electronic coherences with disordered quasi-homo dimeric assemblies at room temperature

, Authors: James Hamilton, Edoardo Amarotti, Carlo Nazareno Dibenedetto, Marinella Striccoli, Raphael D. Levine, Elisabetta Collini, Francoise Remacle
Version undefined posted 14 June 2022
Posted
Jun 14, 2022
10.26434/chemrxiv-2022-l75jt
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Second Sphere Interaction Allows Selective Reduction of CO and CO2 to CH4

, Authors: Abhishek Dey, Sarmistha Bhunia, Suman Patra, Dibyajyoti Saha, Soumili Ghosh
Version undefined posted 14 June 2022
Posted
Jun 14, 2022
10.26434/chemrxiv-2022-q58vm
 
Category: Materials Chemistry
,
Working Paper
, Title:

First direct insight into the local environment and dynamics of water molecules in the whewellite mineral phase: mechanochemical isotopic enrichment and high-resolution 17O and 2H NMR analyses

, Authors: Ieva Goldberga, Nicolas Patris, Chia-Hsin Chen, Emilie Thomassot, Julien Trébosc, Ivan Hung, Zhehong Gan, Dorothée Berthomieu, Thomas-Xavier Métro, Christian Bonhomme, Christel Gervais, Danielle Laurencin
Version undefined posted 15 June 2022
Posted
Jun 15, 2022
10.26434/chemrxiv-2022-dghph-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Small Molecule Inhibitor with Elongated Residence Time Blocking the Cytolytic Effects of the Pore-Forming Toxin Pneumolysin

, Authors: Umer Bin Abdul Aziz, Marcel Bermudez, Maren Mieth, Ali Saoud, Thomas Rudolf, Christoph Arkona, Christoph Böttcher, Kai Ludwig, Andreas Hocke, Gerhard Wolber, Jörg Rademann
Version undefined posted 15 June 2022
Posted
Jun 15, 2022
10.26434/chemrxiv-2022-fx0d2
 
Category: Energy
,
Working Paper
, Title:

Autonomous visual detection of defects from battery electrode manufacturing

, Authors: Nirmal Choudhary, Henning Clever, Robert Ludwigs, Michael Rath, Aymen Gannouni, Arno Schmetz, Tom Hülsmann, Julia Sawodny, Leon Fischer, Achim Kampker, Juergen Fleischer, Helge Sören Stein
Version undefined posted 15 June 2022
Posted
Jun 15, 2022
10.26434/chemrxiv-2022-pvwj3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

On-the-fly Non-adiabatic Dynamics Simulations of Single-Walled Carbon Nanotubes with Covalent Defects

, Authors: Braden Weight, Andrew Sifain, Brendan Gifford, Han Htoon, Sergei Tretiak
Version undefined posted 15 June 2022
Posted
Jun 15, 2022
10.26434/chemrxiv-2022-chjjw
 
Category: Catalysis
,
Working Paper
, Title:

Ni/Photoredox-Catalyzed C(sp3)−C(sp3) Coupling between Aziridines and Acetals as Alcohol-Derived Alkyl Radical Precursors

, Authors: Sun Dongbang, Abigail Doyle
Version undefined posted 15 June 2022
Posted
Jun 15, 2022
10.26434/chemrxiv-2022-3tlwr
 
Category: Polymer Science
,
Working Paper
, Title:

Fast-Track Computational Access to Reaction Mechanisms Provides Comprehensive Insights into Aminolysis Postpolymerization Modification Reactions

, Authors: Kiho Matsubara, Li-Chieh Chou, Hideki Amii, Ryohei Kakuchi
Version undefined posted 15 June 2022
Posted
Jun 15, 2022
10.26434/chemrxiv-2022-3dt2n-v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Visible-light-responsive self-assembled complexes: improved photoswitching properties by metal ion coordination

, Authors: Ray DiNardi, Anna O. Douglas, Ruoming Tian, Jason Price, Mohammad Tajik, William A. Donald, Jonathon Beves
Version undefined posted 15 June 2022
Posted
Jun 15, 2022
10.26434/chemrxiv-2022-g5f6k-v4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Non-physical species in chemical kinetic models: A case study of diazenyl hydroxy and diazenyl peroxide

, Authors: Nelly Mitnik, Sharon Haba, Alon Grinberg Dana
Version undefined posted 15 June 2022
Posted
Jun 15, 2022
10.26434/chemrxiv-2022-k6x89
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Two color imaging of different hypoxia levels in cancer cells

, Authors: Antoine Wallabregue, Hannah Bolland, Stephen Faulkner, Ester Hammond, Stuart Conway
Version undefined posted 15 June 2022
Posted
Jun 15, 2022
10.26434/chemrxiv-2022-tqbw0
 
Category: Catalysis
,
Working Paper
, Title:

Covalent functionalization of CdSe quantum dot films with molecular [FeFe] hydrogenase mimics for light-driven hydrogen evolution

, Authors: Stefan Benndorf, Alexander Schleusener, Riccarda Müller, Mathias Micheel, Raktim Baruah, Jan Dellith, Andreas Undisz, Christof Neumann, Andrey Turchanin, Kerstin Leopold, Wolfgang Weigand, Maria Wächtler
Version undefined posted 15 June 2022
Posted
Jun 15, 2022
10.26434/chemrxiv-2022-n5wb1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Recyclable, Biobased Photoresins for 3D Printing through Dynamic Imine Exchange

, Authors: Karen Cortés-Guzmán, Ankit Parikh, Marissa Sparacin, Ashele Remy, Lauren Adegoke, Chandani Chitrakar, Melanie Ecker, Walter Voit, Ronald Smaldone
Version undefined posted 15 June 2022
Posted
Jun 15, 2022
10.26434/chemrxiv-2022-9dqf2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection

, Authors: Daniel King, Matthew Hermes, Donald Truhlar, Laura Gagliardi
Version undefined posted 15 June 2022
Posted
Jun 15, 2022
10.26434/chemrxiv-2022-9g7fd
 
Category: Physical Chemistry
,
Working Paper
, Title:

SARS-CoV-2 RdRp Follows Asynchronous Translocation Pathway for Viral Transcription and Replication

, Authors: Xiaowei Wang, Yuan Yao, Xin Gao, Lu Zhang
Version undefined posted 15 June 2022
Posted
Jun 15, 2022
10.26434/chemrxiv-2022-7t1jg
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Deep Learning-Based Increment Theory for Formation Enthalpy Predictions

, Authors: Lung-Yi Chen, Ting-Wei Hsu, Tsai-Chen Hsiung, Yi-Pei Li
Version undefined posted 15 June 2022
Posted
Jun 15, 2022
10.26434/chemrxiv-2022-lc84d
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Cheap turns superior: A linear regression-based correction method to reaction energy from DFT

, Authors: Surajit Nandi, Jonas Busk, Peter Bjørn Jørgensen, Tejs Vegge, Arghya Bhowmik
Version undefined posted 15 June 2022
Posted
Jun 15, 2022
10.26434/chemrxiv-2022-9prf3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Mixed-Precision Implementation of the Density Matrix Renormalization Group

, Authors: Yingqi Tian, Zhaoxuan Xie, Zhen Luo, Haibo Ma
Version undefined posted 15 June 2022
Posted
Jun 15, 2022
10.26434/chemrxiv-2022-5q7rg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Three-Component Synthesis of Pyridylacetic Acid Derivatives by Arylation/Decarboxylative Substitution of Meldrum’s Acids

, Authors: Tarn Johnson, Stephen Marsden
Version undefined posted 15 June 2022
Posted
Jun 15, 2022
10.26434/chemrxiv-2022-jcqcr
 
Category: Physical Chemistry
,
Working Paper
, Title:

Modelling of Electrocatalytic Double Layers with Refined Treatment of Metal-Water Interactions and Chemisorption

, Authors: Jun Huang
Version undefined posted 15 June 2022
Posted
Jun 15, 2022
10.26434/chemrxiv-2022-fk36d-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Electrochemical tailoring of the TADF emitters, how to decrease the ΔEST gap by increasing the conjugation of the donor

, Authors: Przemyslaw Data, Dawid Nastula, Heather Higginbotham, Malgorzata Czichy, Bharat Sharma, Azam Shaikh, Rajesh Kamble
Version undefined posted 15 June 2022
Posted
Jun 15, 2022
10.26434/chemrxiv-2022-82vzl
 
Category: Organic Chemistry
,
Working Paper
, Title:

Taming highly unstable radical anions and 1,4-organodilithiums by flow microreactors: controlled reductive dimerization of styrenes

, Authors: Yiyuan Jiang, Hideki Yorimitsu
Version undefined posted 16 June 2022
Posted
Jun 16, 2022
10.26434/chemrxiv-2022-6h3l7-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Bioaccessibility of organic compounds associated with tire particles using a fish in vitro digestive model: solubilization kinetics and effects of food co-ingestion

, Authors: Thibault Masset, Benoit J.D Ferrari, William Dudefoi, Kristin Schirmer, Alan Bergmann, Etienne Vermeirssen, Dominique Grandjean, Luke Christopher Harris, Florian Breider
Version undefined posted 16 June 2022
Posted
Jun 16, 2022
10.26434/chemrxiv-2022-sd6bg
 
Category: Catalysis
,
Working Paper
, Title:

Efficient Transfer Hydrodehalogenation of Halophenols Catalyzed by Pd Supported on Ceria

, Authors: Pranjali Naik, Pranaw Kunal, Da-Jiang Liu, James Evans, Igor Slowing
Version undefined posted 16 June 2022
Posted
Jun 16, 2022
10.26434/chemrxiv-2022-v7jkt
 
Category: Analytical Chemistry
,
Working Paper
, Title:

High-Throughput Mass Spectrometry Imaging with Dynamic Sparse Sampling

, Authors: Hang Hu, David Helminiak, Manxi Yang, Daisy Unsihuay, Ryan Hilger, Dong Hye Ye, Julia Laskin
Version undefined posted 16 June 2022
Posted
Jun 16, 2022
10.26434/chemrxiv-2022-32443
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Total Oxidizable Precursors Assay for PFAS in Human Serum

, Authors: Lara Cioni, Vladimir Nikiforov, Ana Carolina M. F. Coêlho, Torkjel Manning Sandanger, Dorte Herzke
Version undefined posted 16 June 2022
Posted
Jun 16, 2022
10.26434/chemrxiv-2022-1j4x0
 
Category: Organic Chemistry
,
Working Paper
, Title:

Bioinspired Intramolecular Diels-Alder Cycloaddition for the Total Synthesis of Ophiorrhine A via Ophiorrhine G and Ophiorrhiside E

, Authors: Wei Cao, Yingchao Dou, Cyrille Kouklovsky, GUILLAUME VINCENT
Version undefined posted 16 June 2022
Posted
Jun 16, 2022
10.26434/chemrxiv-2022-rc6hb
 
Category: Materials Chemistry
,
Working Paper
, Title:

Gelatin modified with alkoxysilanes (GelmSi) forms hybrid hydrogels for bioengineering applications

, Authors: Matthieu Simon, Marie Maumus, Baptiste Legrand, Lilian Sole, Marjorie Dufaud, Ahmad Medhi, Christian Jorgensen, Danièle Noël, Gilles Subra
Version undefined posted 16 June 2022
Posted
Jun 16, 2022
10.26434/chemrxiv-2022-lw81f
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An analytic linear vibronic coupling method for first-principles spin-dynamics calculations in single-molecule magnets

, Authors: Jakob Staab, Nicholas Chilton
Version undefined posted 16 June 2022
Posted
Jun 16, 2022
10.26434/chemrxiv-2022-kc0k3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

CiD agonists: Circular DNA-based agonists for the fine-tuning of receptor signaling

, Authors: Ryosuke Ueki, Yuma Watanabe, Momoko Akiyama, Esther Darley, Shinsuke Sando
Version undefined posted 16 June 2022
Posted
Jun 16, 2022
10.26434/chemrxiv-2022-wx8jg
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Stressing the differences in alizarin and purpurin dyes through UV-visible light absorption and 1 H-NMR spectroscopies

, Authors: Roger-Charles Tissier, Baptiste Rigaud, Pierre Thureau, Miquel Huix-Rotllant, Maguy Jaber, Nicolas FERRE
Version undefined posted 16 June 2022
Posted
Jun 16, 2022
10.26434/chemrxiv-2022-dwfsr-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Catalyst-free site-selective cross-aldol bioconjugations

, Authors: Nicholas D. Yates, Saeed Akkad, Amanda Noble, Tessa Keenan, Natasha E. Hatton, Nathalie Signoret, Martin Fascione
Version undefined posted 16 June 2022
Posted
Jun 16, 2022
10.26434/chemrxiv-2022-hzbr5
 
Category: Materials Chemistry
,
Review
, Title:

A New Order of Liquids: Polar Order in Nematic Liquid Crystals

, Authors: Richard Mandle
Version undefined posted 16 June 2022
Posted
Jun 16, 2022
10.26434/chemrxiv-2022-6gjw2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Nucleophilic covalent ligand discovery for the cysteine redoxome

, Authors: Ling Fu, Youngeun Jung, Caiping Tian, Renan Ferreira, Fuchu He, Jing Yang, Kate Carroll
Version undefined posted 16 June 2022
Posted
Jun 16, 2022
10.26434/chemrxiv-2022-1gmkp
 
Category: Energy
,
Working Paper
, Title:

Phase Separating Electrode Materials – Chemical Inductors?

, Authors: Klemen Zelič, Igor Mele, Arghya Bhowmik, Tomaž Katrašnik
Version undefined posted 16 June 2022
Posted
Jun 16, 2022
10.26434/chemrxiv-2022-bg7gn
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Molecular glues: The adhesive connecting targeted protein degradation to the clinic

, Authors: Janet M. Sasso, Rumiana Tenchov, DaSheng Wang, Linda S. Johnson, Xinmei Wang, Qiongqiong Angela Zhou
Version undefined posted 16 June 2022
Posted
Jun 16, 2022
10.26434/chemrxiv-2022-vjcpx
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery of Potent Plasmodium falciparum Protein Kinase 6 (PfPK6) Inhibitors with a Type II Inhibitor Pharmacophore

, Authors: Han Wee Ong, Anna Truong, Frank Kwarcinski, Chandi de Silva, Krisha Avalani, Tammy Havener, Michael Chirgwin, Kareem Galal, Caleb Willis, Andreas Krämer, Shubin Liu, Stefan Knapp, Emily Derbyshire, Reena Zutshi, David Drewry
Version undefined posted 16 June 2022
Posted
Jun 16, 2022
10.26434/chemrxiv-2022-6v14d
 
Category: Organic Chemistry
,
Working Paper
, Title:

Metallaphotoredox-Catalyzed Decarboxylative sp3–sp3 Cou-pling with Iso(thio)chroman and Tetrahydroisoquinoline Cores

, Authors: Paul King, Peter Rutledge, Matthew Todd
Version undefined posted 16 June 2022
Posted
Jun 16, 2022
10.26434/chemrxiv-2022-3njq6
 
Category: Catalysis
,
Working Paper
, Title:

Bismuth radical catalysis in the activation and coupling of redox-active electrophiles

, Authors: Mauro Mato, Davide Spinnato, Markus Leutzsch, Hye Won Moon, Edward Reijerse, Josep Cornella
Version undefined posted 17 June 2022
Posted
Jun 17, 2022
10.26434/chemrxiv-2022-dqj5r
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Carrier Gas Triggered Controlled Biolistic Delivery of DNA and Protein Therapeutics from Metal-Organic Frameworks

, Authors: Yalini H. Wijesundara, Fabian C Herbert, Orikeda Trashi, Ikeda Trashi, Olivia R. Brohlin, Sneha Kumari, Thomas Howlett, Candace E. Benjamin, Arezoo Shahrivarkevishahi, Shashini D. Diwakara, Sachini D. Perera, Samuel A. Cornelius, Juan P Vizuet, Kenneth J. Balkus, Ronald A. Smaldone, Nicole J De Nisco, Jeremiah Gassensmith
Version undefined posted 17 June 2022
Posted
Jun 17, 2022
10.26434/chemrxiv-2022-6b4wv
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stable D-xylose ditriflate in divergent syntheses of dihydroxy prolines, pyrrolidines, tetrahydrofuran-2-carboxylic acids, and cyclic sugar -amino acids

, Authors: Estevez Cabanas Juan Carlos, Rosalino Balo, Alberto G. Fernandez, Adam Chopdat, Soufian El Ayadi, Alejandro Jiménez, Atsushi Kato, Ramon J. Estevez, George W. J. Fleet
Version undefined posted 17 June 2022
Posted
Jun 17, 2022
10.26434/chemrxiv-2022-qstvl
 
Category: Materials Science
,
Working Paper
, Title:

Synthesis of Multifunctional Amorphous Metallic Shell on Crystalline Metallic Nanoparticles

, Authors: Abhinav Parakh, Mehrdad Toussi Kiani, Emily Lindgren, Anabelle Colmenares, Andrew Curtis Lee, Yuri Suzuki, Xun Wendy Gu
Version undefined posted 17 June 2022
Posted
Jun 17, 2022
10.26434/chemrxiv-2022-vh04c
 
Category: Organic Chemistry
,
Working Paper
, Title:

20π antiaromatic isophlorins without metallation or core modification

, Authors: Haruna Sugimura, Kana Nakajima, Ken-ichi Yamashita, Takuji Ogawa
Version undefined posted 17 June 2022
Posted
Jun 17, 2022
10.26434/chemrxiv-2022-7q5f0-v2
 
Category: Materials Science
,
Working Paper
, Title:

Degradation Pathways of Cobalt-free LiNiO2 Cathode in Lithium Batteries

, Authors: Ruijun Pan, Eunmi Jo, Zehao Cui, Arumugam Manthiram
Version undefined posted 17 June 2022
Posted
Jun 17, 2022
10.26434/chemrxiv-2022-jp2vg
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Impact of the current density on paramagnetic NMR properties

, Authors: Yannick J. Franzke, Christof Holzer
Version undefined posted 17 June 2022
Posted
Jun 17, 2022
10.26434/chemrxiv-2022-bfl2z
 
Category: Physical Chemistry
,
Working Paper
, Title:

Characterization of Lipid Bilayers Adsorbed to Functionalized Air/Water Interfaces

, Authors: Julio Martín Pusterla, Ernesto Scoppola, Christian Appel, Tetiana Mukhina, Chen Shen, Gerald Brezesinski, Emanuel Schneck
Version undefined posted 17 June 2022
Posted
Jun 17, 2022
10.26434/chemrxiv-2022-rf7z9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory for Accurate X-ray Absorption Spectroscopy

, Authors: Woojin Park, Marc Alías-Rodríguez, Daeheum Cho, Seunghoon Lee, Miquel Huix-Rotllant, Cheol Ho Choi
Version undefined posted 17 June 2022
Posted
Jun 17, 2022
10.26434/chemrxiv-2022-mw4gp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Insights into the stability of engineered mini-proteins from their dynamic electronic properties

, Authors: Adam Steeves, Heather Kulik
Version undefined posted 17 June 2022
Posted
Jun 17, 2022
10.26434/chemrxiv-2022-mzmcw
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Revisiting the Stereoselectivity in Organoborane Rearrangement

, Authors: Fernando Murillo, Alan Quintal, Jair García-Méndez, Eugenia Dzib, María A. Fernández-Herrera, Gabriel Merino
Version undefined posted 17 June 2022
Posted
Jun 17, 2022
10.26434/chemrxiv-2022-3vbdn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Krein Support Vector Machine Classification of Antimicrobial Peptides

, Authors: Joseph Redshaw, Darren Ting, Alex Brown, Jonathan Hirst, Thomas Gaertner
Version undefined posted 17 June 2022
Posted
Jun 17, 2022
10.26434/chemrxiv-2022-lwmjv-v2
 
Category: Energy
,
Working Paper
, Title:

Simultaneous neutron and X-ray tomography for ex-situ 3D visualization of graphite anode degradation in extremely fast-charged lithium-ion batteries.

, Authors: Maha Yusuf, Jacob M. LaManna, Partha P. Paul, David N. Agyeman-Budu, Chuntian Cao, Alison R. Dunlop, Andrew N. Jansen, Bryant J. Polzin, Stephen E. Trask, Tanvir R. Tanim, Eric J. Dufek, Vivek Thampy, Hans-Georg Steinrück, Michael F. Toney, Johanna Nelson Weker
Version undefined posted 17 June 2022
Posted
Jun 17, 2022
10.26434/chemrxiv-2022-xgpg8
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Mild and scalable synthesis of phosphonorhodamines

, Authors: Joshua Turnbull, Ryan Golden, Brittany Benlian, Evan Miller
Version undefined posted 17 June 2022
Posted
Jun 17, 2022
10.26434/chemrxiv-2022-wzj0g
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification of Novel 2,4,5-Trisubstituted Pyrimidines as Potent Dual Inhibitors of Plasmodial PfGSK3/PfPK6 with Activity Against Blood Stage Parasites in vitro

, Authors: Kareem Galal, Anna Truong, Frank Kwarcinski, Chandi de Silva, Krisha Avalani, Tammy Havener, Michael Chirgwin, Eric Merten, Han Wee Ong, Caleb Willis, Ahmad Abdelwaly, Mohamed Helal, Emily Derbyshire, Reena Zutshi, David Drewry
Version undefined posted 17 June 2022
Posted
Jun 17, 2022
10.26434/chemrxiv-2022-fpv0g
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Polar organic chemical integrative sampler (POCIS) allows compound specific isotope analysis of substituted chlorobenzenes at trace levels

, Authors: Shamsunnahar Suchana, Sávia Gavazza, Natanna Melo, Elizabeth Edwards, Line Lomheim, E. Erin Mack, Elodie Passeport
Version undefined posted 17 June 2022
Posted
Jun 17, 2022
10.26434/chemrxiv-2022-s2dcb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Revisiting the Orbital Energy Dependent Regularization of Orbital Optimized Second Order Møller-Plesset Theory

, Authors: Adam Rettig, James Shee, Joonho Lee, Martin Head-Gordon
Version undefined posted 20 June 2022
Posted
Jun 20, 2022
10.26434/chemrxiv-2022-rzmdx
 
Category: Physical Chemistry
,
Working Paper
, Title:

Ion Binding Site Structure and the Role of Water in Alkali Earth EDTA Complexes

, Authors: Madison Foreman, J. Mathias WEBER
Version undefined posted 20 June 2022
Posted
Jun 20, 2022
10.26434/chemrxiv-2022-pzj5p
 
Category: Organic Chemistry
,
Working Paper
, Title:

The Carbodiimide Click Reaction Provides Rapid and Conver-gent Access to Aminotriazoloquinazolines

, Authors: Elisabeth Hennessy, Maximilian Palkowitz, Josep Saurí, Aaron Sather
Version undefined posted 20 June 2022
Posted
Jun 20, 2022
10.26434/chemrxiv-2022-vh7m3
 
Category: Catalysis
,
Working Paper
, Title:

Multifunctional Amine Modifiers for Selective Dehydration of Methyl Lactate to Acrylates

, Authors: Yutong Pang, ChoongSze Lee, Bess Vlaisavljevich, Christopher Nicholas, Paul Dauenhauer
Version undefined posted 20 June 2022
Posted
Jun 20, 2022
10.26434/chemrxiv-2022-6xnsn
 
Category: Materials Chemistry
,
Working Paper
, Title:

Copper-based 2D Conductive Metal Organic Framework Thin Films for Ultrasensitive Detection of Perfluoroalkyls in Drinking Water

, Authors: Aristide Gumyusenge, Tyler Quill, Gan Chen, Huaxin Gong, Zhenan Bao, Alberto Salleo
Version undefined posted 20 June 2022
Posted
Jun 20, 2022
10.26434/chemrxiv-2022-tlkgq
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Simultaneous Processing of Antagonistic Chemical Events (SPACE): An Atroposelective Dynamic Kinetic Resolution of MRTX1719

, Authors: Michal Achmatowicz, Cheng-yi Chen, David Snead
Version undefined posted 20 June 2022
Posted
Jun 20, 2022
10.26434/chemrxiv-2022-pwtdx-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Programmable fabrication of monodisperse graphene nanoribbons via deterministic iterative synthesis

, Authors: Jiangliang Yin, Peter H. Jacobse, Daniel Pyle, Ziyi Wang, Michael F. Crommie, Guangbin Dong
Version undefined posted 20 June 2022
Posted
Jun 20, 2022
10.26434/chemrxiv-2022-lrmfw
 
Category: Catalysis
,
Working Paper
, Title:

Dynamic Electrocatalysis: Examining Resonant Catalytic Rate Enhancement Under Oscillating Electrochemical Potential

, Authors: Adam Baz, Mason Lyons, Adam Holewinski
Version undefined posted 20 June 2022
Posted
Jun 20, 2022
10.26434/chemrxiv-2022-ltz8p
 
Category: Energy
,
Working Paper
, Title:

Mechanical origins of lithium-metal intrusions into garnet solid electrolytes revealed by failure statistics

, Authors: Geoff McConohy, Xin Xu, Teng Cui, Edward Barks, Sunny Wang, Emma Kaeli, Celeste Melamed, X. Wendy Gu, William C. Chueh
Version undefined posted 20 June 2022
Posted
Jun 20, 2022
10.26434/chemrxiv-2022-332l0
 
Category: Organic Chemistry
,
Review
, Title:

Decarboxylative Cross-Coupling: A Radical Tool In Medicinal Chemistry

, Authors: Gabriele Laudadio, Maximilian Palkowitz, Tamara Ewing, Phil Baran
Version undefined posted 20 June 2022
Posted
Jun 20, 2022
10.26434/chemrxiv-2022-7vkvz
 
Category: Materials Science
,
Review
, Title:

Fabrication and assembly of thermoplastic microfluidics; a review

, Authors: Amid Shakeri, Shadman Khan, Noor Abu Jarad, Tohid Didar
Version undefined posted 20 June 2022
Posted
Jun 20, 2022
10.26434/chemrxiv-2022-1ffmn
 
Category: Materials Science
,
Working Paper
, Title:

Necessary and sufficient condition for organic room-temperature phosphorescence from host-guest doped crystalline systems.

, Authors: Catherine Demangeat, Yipeng Tang, Jakob Zosa Cielo, Yixuan Dou, Eunkyoung Kim, Ha-Jin Lee, Anthony D'Aléo, Bin Hu, Andre-Jean Attias
Version undefined posted 20 June 2022
Posted
Jun 20, 2022
10.26434/chemrxiv-2022-jb461-v3
 
Category: Catalysis
,
Working Paper
, Title:

Templated Encapsulation of Pt-based Catalysts Promotes High-Temperature Stability to 1,100 °C

, Authors: Aisulu Aitbekova, Chengshuang Zhou, Michael Stone, Juan Lezama-Pacheco, An-Chih Yang, Adam Hoffman, Emmett Goodman, Philipp Huber, Jonathan Stebbins, Karen Bustillo, Peter Ercius, Jim Ciston, Simon Bare, Philipp Plessow, Matteo Cargnello
Version undefined posted 20 June 2022
Posted
Jun 20, 2022
10.26434/chemrxiv-2022-94p96
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Linearly scaling computation of ddPCM solvation energy and forces using the fast multipole method

, Authors: Aleksandr Mikhalev, Michele Nottoli, Benjamin Stamm
Version undefined posted 20 June 2022
Posted
Jun 20, 2022
10.26434/chemrxiv-2022-0gbt6
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Development of a MARTINI Coarse-Grained Model of the Rosette Nanotubes

, Authors: Vyshnavi Karra, Francisco Hung, Hicham Fenniri
Version undefined posted 20 June 2022
Posted
Jun 20, 2022
10.26434/chemrxiv-2022-07br7
 
Category: Materials Science
,
Working Paper
, Title:

Encapsulation of Size-Selected Ru3 Clusters into RF-Deposited TiO2

, Authors: Liam Howard-Fabretto, Timothy J. Gorey, Guangjing Li, Siriluck Tesana, Gregory F. Metha, Scott L. Anderson, Gunther G. Andersson
Version undefined posted 21 June 2022
Posted
Jun 21, 2022
10.26434/chemrxiv-2022-v78s5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Minimum free energy pathways with the nudged elastic band method in combination with a QM-MM Hamiltonian

, Authors: Jonathan A. Semelak, Nicolás O. Foglia, Darío A. Estrin
Version undefined posted 21 June 2022
Posted
Jun 21, 2022
10.26434/chemrxiv-2022-ffzbg
 
Category: Materials Science
,
Working Paper
, Title:

Using genetic algorithms to systematically improve the synthesis conditions of Al-PMOF

, Authors: Nency P. Domingues, Seyed Mohamad Moosavi, Leopold Talirz, Christopher P. Ireland, Fatmah Mish Ebrahim, Berend Smit
Version undefined posted 21 June 2022
Posted
Jun 21, 2022
10.26434/chemrxiv-2022-cgnf5
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Selective Inhibitor Design for Kinase Homologs Using Multiobjective Monte Carlo Tree Search

, Authors: Tatsuya Yoshizawa, Shoichi Ishida, Tomohiro Sato, Masateru Ohta, Teruki Honma, Kei Terayama
Version undefined posted 21 June 2022
Posted
Jun 21, 2022
10.26434/chemrxiv-2022-hcxx4-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A graceful break-up: serendipitous self-assembly of a ferromagnetically coupled [NiII14] wheel

, Authors: Euan Brechin, Eleftheria Agapaki, Mukesh Singh, Angelos Canaj, Gary Nichol, Jürgen Schnack
Version undefined posted 21 June 2022
Posted
Jun 21, 2022
10.26434/chemrxiv-2022-mr0lp
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Comparison and risk assessment of trace metal content in factory-farmed broiler and free-range chicken meat sold in Laguna, Philippines

, Authors: Monique Estrella, Aileen Fritz Samson, Rafael Espiritu
Version undefined posted 21 June 2022
Posted
Jun 21, 2022
10.26434/chemrxiv-2022-rfbhd
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic, Z-Selective, Semi-Hydrogenation of Alkynes with a Zinc–Anilide Complex

, Authors: Greg Baker, Andrew White, Ian Casely, Damian Grainger, Mark Crimmin
Version undefined posted 21 June 2022
Posted
Jun 21, 2022
10.26434/chemrxiv-2022-3tcn2-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Orthogonal enzyme-driven timers for DNA strand displacement reactions

, Authors: Juliette Bucci, Patrick Irmisch, Erica Del Grosso, Ralf Seidel, Francesco Ricci
Version undefined posted 21 June 2022
Posted
Jun 21, 2022
10.26434/chemrxiv-2022-2qzzj
 
Category: Materials Chemistry
,
Working Paper
, Title:

Circumventing Thermodynamics to Synthesize Highly Metastable Tin(II) Perovskites: Nano Eggshells of SnHfO3

, Authors: Eric Gabilondo, Ryan Newell, Jessica Chestnut, James Weng, Jacob Jones, Paul Maggard
Version undefined posted 21 June 2022
Posted
Jun 21, 2022
10.26434/chemrxiv-2022-7h434
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Phenolic-rich beverages reduce bacterial TMA formation in an ex vivo-in vitro colonic fermentation model

, Authors: Lisard Iglesias-Carres, Kathryn Racine, Andrew Neilson
Version undefined posted 21 June 2022
Posted
Jun 21, 2022
10.26434/chemrxiv-2022-f5vj6-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Periodic Density Matrix Embedding for CO Adsorption on the MgO(001)Surface

, Authors: Abhishek Mitra, Matthew Hermes, Minsik Cho, Valay Agarwal, Laura Gagliardi
Version undefined posted 21 June 2022
Posted
Jun 21, 2022
10.26434/chemrxiv-2022-q2kl6
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Discovery and Identification of New Amino Acid-Conjugated Bile Acids by Polarity-Switching Multiple Reaction Monitoring Mass Spectrometry

, Authors: Yan-Zhen Wang, Peng-Cheng Mei, Pei-Rong Bai, Na An, Jin-Gang He, Jie Wang, Quan-Fei Zhu, Yu-Qi Feng
Version undefined posted 21 June 2022
Posted
Jun 21, 2022
10.26434/chemrxiv-2022-rdjcx
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Structural dereplication of natural products by means of carbon-13 nuclear magnetic resonance data.

, Authors: Jean-Marc Nuzillard
Version undefined posted 21 June 2022
Posted
Jun 21, 2022
10.26434/chemrxiv-2022-zvjnj
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Mutation of the eunicellane synthase Bnd4 alters its product profile and expands its prenylation ability

, Authors: Baofu Xu, Wenbo Ning, Xiuting Wei, Jeffrey Rudolf
Version undefined posted 21 June 2022
Posted
Jun 21, 2022
10.26434/chemrxiv-2022-3vsmz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Evolution of Aqueous Electron with Varying Temperature

, Authors: Jinggang Lan, Vladimir V. Rybkin, Alfredo Pasquarello
Version undefined posted 21 June 2022
Posted
Jun 21, 2022
10.26434/chemrxiv-2022-7n0n5-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Data-Driven Many-Body Potential Energy Functions for Generic Molecules: Linear Alkanes as a Proof-of-Concept Application

, Authors: Ethan F. Bull-Vulpe, Marc Riera, Sigbjørn L. Bore, Francesco Paesani
Version undefined posted 22 June 2022
Posted
Jun 22, 2022
10.26434/chemrxiv-2022-kkjvx
 
Category: Materials Science
,
Working Paper
, Title:

Toughening mechanisms in nacre-like alumina revealed by in-situ imaging of stress

, Authors: Hassan Saad, Thierry Douillard, Annie Malchère, Philippe Steyer, Sylvain Meille, Sylvain Deville, Bruno Reynard
Version undefined posted 22 June 2022
Posted
Jun 22, 2022
10.26434/chemrxiv-2022-1f7m9
 
Category: Energy
,
Working Paper
, Title:

Selective bacterial separation of critical metals: a sustainable method for recycling lithium ion batteries

, Authors: Virginia Echavarri-Bravo, Houari Amari, Jennifer Hartley, Giovanni Maddalena, Caroline Kirk, Maarten W. Tuijtel, Nigel. D. Browning, Louise E. Horsfall
Version undefined posted 22 June 2022
Posted
Jun 22, 2022
10.26434/chemrxiv-2022-t862c-v2
 
Category: Catalysis
,
Working Paper
, Title:

Photoinduced palladium-catalyzed 1,2-difunctionalization of olefins

, Authors: Hao Fang, Claire Empel, Iuliana Atodiresei, Rene M. Koenigs
Version undefined posted 22 June 2022
Posted
Jun 22, 2022
10.26434/chemrxiv-2022-0ccn0
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Defining and refining the cysteine redoxome with sulfur chemical biology

, Authors: Kate Carroll
Version undefined posted 22 June 2022
Posted
Jun 22, 2022
10.26434/chemrxiv-2022-pmk47
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational and Experimental Studies on Dual Bridged Bimetallic Catalyst Enabled by the Synergistic Effect of Lewis Acid and eg Orbital Interaction

, Authors: Sujuan Zheng, Heng Zhang, Qian Peng
Version undefined posted 22 June 2022
Posted
Jun 22, 2022
10.26434/chemrxiv-2022-qh4qt
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Learning Conductance: Gaussian Process Regression for Molecular Electronics

, Authors: Michael Deffner, Marc Philipp Weise, Haitao Zhang, Maike Mücke, Jonny Proppe, Ignacio Franco, Carmen Herrmann
Version undefined posted 22 June 2022
Posted
Jun 22, 2022
10.26434/chemrxiv-2022-95ssc-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Primary vs Secondary: Directionalized Guest Coordination in β-Cyclodextrin Derivatives

, Authors: Zhaoxi Sun, Lei Zheng, Kai Wang, Zhe Huai, Zhirong Liu
Version undefined posted 22 June 2022
Posted
Jun 22, 2022
10.26434/chemrxiv-2022-0xhkn
 
Category: Energy
,
Working Paper
, Title:

LiNi0.5Mn1.5O4 cathode microstructure for all-solid-state batteries

, Authors: Hyeon Jeong Lee, Xiaoxiao Liu, Yvonne Chart, Peng Tang, Jin-Gyu Bae, Sudarshan Narayanan, Ji Hoon Lee, Richard Potter, Yongming Sun, Mauro Pasta
Version undefined posted 22 June 2022
Posted
Jun 22, 2022
10.26434/chemrxiv-2022-39d3d
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Implementation of a cylindrical distribution function for the analysis of anisotropic molecular dynamics simulations.

, Authors: Richard Mandle
Version undefined posted 22 June 2022
Posted
Jun 22, 2022
10.26434/chemrxiv-2022-z9rxk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Conformal efficiency as a metric for comparative model assessment befitting federated learning

, Authors: Wouter Heyndrickx, Adam Arany, Jaak Simm, Anastasia Pentina, Noe Sturm, Lina Humbeck, Lewis Mervin, Adam Zalewski, Martijn Oldenhof, Peter Schmidtke, Lukas Friedrich, Regis Loeb, Arina Afanasyeva, Yves Moreau, Hugo Ceulemans
Version undefined posted 22 June 2022
Posted
Jun 22, 2022
10.26434/chemrxiv-2022-j3xfk
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Isolation of a Californium(II) Crown-Ether Complex

, Authors: Todd Poe, Harry Ramanantoanina, Joseph Sperling, Hannah Wineinger, Brian Rotermund, Jacob Brannon, Zhuanling Bai, Benjamin Scheibe, Nicholas Beck, Brian Long, Samantha Justiniano, Thomas Albrecht-Schoenzart, Cristian Celis-Barros
Version undefined posted 22 June 2022
Posted
Jun 22, 2022
10.26434/chemrxiv-2022-w90r0
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Cobalt Adduct of an N-hydroxy-piperidinium Cation

, Authors: Sophie Anferov, John Anderson
Version undefined posted 22 June 2022
Posted
Jun 22, 2022
10.26434/chemrxiv-2022-zd012
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Yeast Display Enables Identification of Covalent Single Domain Antibodies Against Botulinum Neurotoxin Light Chain A

, Authors: Rafael Alcala-Torano, Mariha Islam, Jaclyn Cika, Kwok Ho Lam, Rongsheng Jin, Konstantin Ichtchenko, Charles Shoemaker, James Van Deventer
Version undefined posted 22 June 2022
Posted
Jun 22, 2022
10.26434/chemrxiv-2022-lrj2r
 
Category: Catalysis
,
Working Paper
, Title:

A Robust and Efficient Propane Dehydrogenation Catalyst from Unexpectedly Segregated Pt2Mn Nanoparticles

, Authors: Lukas Rochlitz, Quentin Pessemesse, Jörg W. A. Fischer, Daniel Klose, Adam H. Clark, Milivoj Plodinec, Gunnar Jeschke, Pierre-Adrien Payard, Christophe Copéret
Version undefined posted 22 June 2022
Posted
Jun 22, 2022
10.26434/chemrxiv-2022-cz2x9-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Degradable linear and bottlebrush thioester-functional copolymers through atom transfer radical ring-opening copolymerization of a thionolactone

, Authors: Qamar Nisa, William Theobald, Kyle Hepburn, Ian Riddlestone, Nathaniel Bingham, Maciek Kopec, Peter Roth
Version undefined posted 22 June 2022
Posted
Jun 22, 2022
10.26434/chemrxiv-2022-kpwtc
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photoinduced Site-Selective C-H Functionalization by Pyridine N-oxide Based HAT Catalysts

, Authors: Yongming Deng, Ban Wang, Cristina Ascenzi Pettenuzzo, Jujhar Singh, Gavin Mccabe, Logan Clark, Ryan Young, Jingzhi Pu
Version undefined posted 22 June 2022
Posted
Jun 22, 2022
10.26434/chemrxiv-2022-0rb4h
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Spatial and Valence Matched Neutralizing DNA-Nanostructure Blocks Wild-Type SARS-CoV-2 and Omicron Variant Infection

, Authors: Shuang Wan, Siwen Liu, Miao Sun, Jialu Zhang, Xinyu Wei, Ting Song, Yuhao Li, Liu Xinyang, Honglin Chen, Chaoyong Yang, Yanling Song
Version undefined posted 23 June 2022
Posted
Jun 23, 2022
10.26434/chemrxiv-2022-qzjnv
 
Category: Chemical Education
,
Working Paper
, Title:

Virtual Research Group Modules: Scalable Simulations of STEM Research

, Authors: Marissa Tousley, Ariana Dyer, Michael Grzenda, Dylan Kovacevich, Jonathan Singer
Version undefined posted 23 June 2022
Posted
Jun 23, 2022
10.26434/chemrxiv-2022-lj2k0
 
Category: Materials Science
,
Review
, Title:

2D Conjugated Polymers: Exploiting Topological Properties for the Rational Design of Metal-Free Photocatalysts

, Authors: Yu Jing, Xinyue Zhu, Sabine Maier, Thomas Heine
Version undefined posted 23 June 2022
Posted
Jun 23, 2022
10.26434/chemrxiv-2022-mjnp6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The HEALED SBU library of chemically realistic building blocks for construction of hypothetical metal-organic frameworks

, Authors: Marco Gibaldi, Ohmin Kwon, Andrew White, Jake Burner, Tom K. Woo
Version undefined posted 23 June 2022
Posted
Jun 23, 2022
10.26434/chemrxiv-2022-g77x5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Non-iterative Method for Constructing Valence Antibonding Molecular Orbitals and a Molecule-adapted Minimum Basis.

, Authors: Abdulrahman Aldossary, Martin Head-Gordon
Version undefined posted 23 June 2022
Posted
Jun 23, 2022
10.26434/chemrxiv-2022-fd2rd
 
Category: Energy
,
Working Paper
, Title:

A new generation high-performance supercapacitor engaging redox property of solvent-electrolyte (Ionic Liquid)

, Authors: Preeti Jain, Palak Mehra, Amit Paul
Version undefined posted 23 June 2022
Posted
Jun 23, 2022
10.26434/chemrxiv-2022-dj8bp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Appearing as eumelanin or as pheomelanin and the push towards eumelanin by cysteine.

, Authors: Koen Vercruysse, Venise Govan, Jada Harrison, Tyona Caldwell, Jaila Winford
Version undefined posted 23 June 2022
Posted
Jun 23, 2022
10.26434/chemrxiv-2022-hcz2m
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Role of Titanium and Organic Precursors in Molecular Layer Deposition of “Titanicone” Hybrid Materials

, Authors: Arbresha Muriqi, Michael Nolan
Version undefined posted 23 June 2022
Posted
Jun 23, 2022
10.26434/chemrxiv-2022-x59zf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Reaction dynamics of Diels-Alder reactions from machine learned potentials

, Authors: Tom Young, Tristan Johnston-Wood, Hanwen Zhang, Fernanda Duarte
Version undefined posted 23 June 2022
Posted
Jun 23, 2022
10.26434/chemrxiv-2022-59qc9
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Photoinduced charge transfer from quantum dots measured by cyclic voltammetry

, Authors: Micaela Homer, Ding-Yuan Kuo, Florence Dou, Brandi Cossairt
Version undefined posted 23 June 2022
Posted
Jun 23, 2022
10.26434/chemrxiv-2022-727kf-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantifying energetic information in density functional theory

, Authors: Shubin Liu
Version undefined posted 23 June 2022
Posted
Jun 23, 2022
10.26434/chemrxiv-2022-l0dg6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational Method for Evaluating the Thermoelectric Power Factor for Organic Materials Modeled by Holstein Model: A Time-Dependent Density Matrix Renormalization Group Formalism

, Authors: Yufei Ge, Weitang Li, Jiajun Ren, Zhigang Shuai
Version undefined posted 23 June 2022
Posted
Jun 23, 2022
10.26434/chemrxiv-2022-3lghp
 
Category: Materials Science
,
Working Paper
, Title:

Differential Molecular Interactions of Telmisartan: Molecular-Level Insights from Spectral and Computational Studies

, Authors: Mahendra Singh, Jacob Kongsted, Peng Zhan, Uttam Chand Banerjee, Vasanthanathan Poongavanam, N. Arul Murugan
Version undefined posted 23 June 2022
Posted
Jun 23, 2022
10.26434/chemrxiv-2022-bnxq5
 
Category: Physical Chemistry
,
Working Paper
, Title:

Parahydrogen and Radiofrequency Amplification by Stimulated Emission of Radiation Induce Through-Space Multinuclear NMR Signal Enhancement

, Authors: Oleg G. Salnikov, Ivan A. Trofimov, Andrey N. Pravdivtsev, Kolja Them, Jan-Bernd Hövener, Eduard Y. Chekmenev, Igor V. Koptyug
Version undefined posted 23 June 2022
Posted
Jun 23, 2022
10.26434/chemrxiv-2022-dp639
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Origins of the Selective C−S Bond Formation by the Non-Heme Iron EgtB

, Authors: Peng Wu, Yang Gu, Langxing Liao, Yanfei Wu, JiaoYu Jin, Zhanfeng Wang, Jiahai Zhou, Sason Shaik, Binju Wang
Version undefined posted 23 June 2022
Posted
Jun 23, 2022
10.26434/chemrxiv-2022-2q2xp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Tetrazine-Triggered Bioorthogonal Cleavage of trans-Cyclooctene-Caged Phenols Using a Minimal Self-Immolative Linker Strategy

, Authors: Patrick Keppel, Barbara Sohr, Walter Kuba, Philipp Skrinjar, Jonathan Carlson, Hannes Mikula
Version undefined posted 23 June 2022
Posted
Jun 23, 2022
10.26434/chemrxiv-2022-nt32f
 
Category: Materials Science
,
Review
, Title:

Preparation and application of cellulose-based hydrogels derived from bamboo

, Authors: Xiaobing Cao, Fei Li, Yanjun Li, Siyu Chen, Xin Li, Yi Lu
Version undefined posted 23 June 2022
Posted
Jun 23, 2022
10.26434/chemrxiv-2022-134z8
 
Category: Organic Chemistry
,
Review
, Title:

Recent Advances in Multiple Heterohelicenes

, Authors: Jun-Jian Shen, Wen-Wen Yang
Version undefined posted 23 June 2022
Posted
Jun 23, 2022
10.26434/chemrxiv-2022-l4vbd
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stereoselective three-step one-pot cascade combining amino- and biocatalysis to access chiral γ-nitro alcohols

, Authors: Christian Ascaso-Alegre, Raquel P. Herrera, Juan Mangas-Sanchez
Version undefined posted 23 June 2022
Posted
Jun 23, 2022
10.26434/chemrxiv-2022-hlkgf
 
Category: Polymer Science
,
Working Paper
, Title:

Emergence of layered nanoscale mesh networks through intrinsic molecular confinement self-assembly

, Authors: Zehao Sun, Runze Liu, Tingyu Su, Hejin Huang, Ken Kawamoto, Ruiqi Liang, Bin Liu, Mingjiang Zhong, Alfredo Alexander-Katz, Caroline A. Ross, Jeremiah A. Johnson
Version undefined posted 23 June 2022
Posted
Jun 23, 2022
10.26434/chemrxiv-2022-m6x53
 
Category: Physical Chemistry
,
Working Paper
, Title:

Limits of the quantum cognition hypothesis: 31P singlet order lifetimes of pyrophosphate from experiment and simulation

, Authors: David Korenchan, Jiaqi Lu, Mohamed Sabba, Laurynas Dagys, Lynda Brown, Malcolm Levitt, Alexej Jerschow
Version undefined posted 23 June 2022
Posted
Jun 23, 2022
10.26434/chemrxiv-2022-7cvbc-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Copper(I) Donor-Chromophore-Acceptor Assembly for Light-Driven Oxidation on a Zinc Oxide Nanowire Electrode

, Authors: Zujhar Singh, Saeid Kamal, Marek Majewski
Version undefined posted 23 June 2022
Posted
Jun 23, 2022
10.26434/chemrxiv-2022-x9flv
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Passive Permeate-Side-Heated Solar Thermal Membrane Distillation: Single-Stage Tubular and Multistage Planar Systems

, Authors: Shahin Ahmed Sujon, Peng Yi
Version undefined posted 23 June 2022
Posted
Jun 23, 2022
10.26434/chemrxiv-2022-rph65
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and styrene copolymerization of novel ring-monosubstituted tert-butyl phenylcyanoacrylates

, Authors: Juliana M. Agaiby, Agnes Chrzanowska, Marissa Hall, Alina Huang, Jasmine Ismail, Angelica Jimenez, Brooke L. Johnson, Saniya S. Lodhika, Pamela Perepelitsky, Sara M. Schjerven, Nicholas M. Tassone, Gregory B. Kharas
Version undefined posted 24 June 2022
Posted
Jun 24, 2022
10.26434/chemrxiv-2022-w9g4p
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Cellular Exposure to Chloroacetanilide Herbicides Induces Distinct Protein Destabilization Profiles

, Authors: Guy Quanrud, Sunil Balamurugan, Carolina Canizal, Joseph Genereux
Version undefined posted 24 June 2022
Posted
Jun 24, 2022
10.26434/chemrxiv-2022-bmqkk
 
Category: Chemical Engineering and Industrial Chemistry
,
Review
, Title:

Expanding Plastics Recycling Technologies: Chemical Aspects, Technology Status and Challenges

, Authors: Houqian Li, Horacio A. Aguirre-Villegas, Robert D. Allen, Xianglan Bai, Craig H. Benson, Gregg T. Beckham, Sabrina L. Bradshaw, Jessica L. Brown, Robert C. Brown, Marco Antonio Sanchez Castillo, Victor S. Cecon, Julia B. Curley, Greg W. Curtzwiler, Son Dong, Soumika Gaddameedi, John E. Garcia, Ive Hermans, Min Soo Kim, Jiaze Ma, Lesli O. Mark, Manos Mavrikakis, Olumide O. Olafasakin, Tim A. Osswald, Kostas G. Papanikolaou, Harish Radhakrishnan, Kevin L. Sánchez-Rivera, Khairun N. Tumu, Reid C. Van Lehn, Keith L. Vorst, Mark M. Wright, Jiayang Wu, Victor M. Zavala, Panzheng Zhou, George W. Huber
Version undefined posted 24 June 2022
Posted
Jun 24, 2022
10.26434/chemrxiv-2022-9wqz0-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Discovery of photocatalytic reactions enabled by high-throughput experimentation

, Authors: Adam Nelson, Samuel Griggs, Georgina Bonney, Stephen Marsden, Samuel Liver
Version undefined posted 24 June 2022
Posted
Jun 24, 2022
10.26434/chemrxiv-2022-pgh1w
 
Category: Energy
,
Working Paper
, Title:

5D Total Scattering Computed Tomography Reveals the Full Reaction Mechanism of a bismuth vanadate lithium ion battery anode

, Authors: Jonas Sottmann, Amund Ruud, Øystein Fjellvåg, Gavin Vaughan, Helmer Fjellvåg, Oleg Lebedev, Marco Di Michiel, Pooniah Vajeeston, David Wragg
Version undefined posted 24 June 2022
Posted
Jun 24, 2022
10.26434/chemrxiv-2022-8qv90-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Ionic Multi-Resonant Thermally Activated Delayed Fluorescence Emitters for Light Emitting Electrochemical Cells

, Authors: Merve Karaman, Abhishek Kumar Gupta, Subeesh Madayanad Suresh, Tomas Matulaitis, Lorenzo Mardegan, Daniel Tordera, Henk Bolink, Sen Wu, Stuart Warriner, Ifor Samuel, Eli Zysman-Colman
Version undefined posted 24 June 2022
Posted
Jun 24, 2022
10.26434/chemrxiv-2022-n35w9-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Computational prediction and experimental realisation of earth abundant transparent conducting oxide Ga-doped ZnSb2O6

, Authors: Adam J. Jackson, Benjamin J. Parrett, Joe Willis, Alex M. Ganose, W. W. Winnie Leung, Benjamin A. D. Williamson, Yuhan Liu, Timur K. Kim, Moritz Hoesch, Larissa S. I. Veiga, Raman Kalra, Jens Neu, Charles A. Schmuttenmaer, Tien-Lin Lee, Anna Regoutz, Tim D. Veal, Robert G. Palgrave, Robin Perry, David O. Scanlon
Version undefined posted 24 June 2022
Posted
Jun 24, 2022
10.26434/chemrxiv-2022-mz5dc-v2
 
Category: Catalysis
,
Working Paper
, Title:

Data-driven multi-objective optimization tactics for catalytic asymmetric reactions

, Authors: Jordan Dotson, Lucy van Dijk, Jacob Timmerman, Samantha Grosslight, Richard Walroth, Kurt Püntener, Francis Gosselin, Kyle Mack, Matthew Sigman
Version undefined posted 24 June 2022
Posted
Jun 24, 2022
10.26434/chemrxiv-2022-qqxd1
 
Category: Polymer Science
,
Working Paper
, Title:

High inorganic content with percolated structure in pore-filling membrane: Platform for functional membranes based on zirconium phosphate

, Authors: Taiyo Taniuchi, Takaya Ogawa, Masaki Yoshida, Toshiki Nakazono, Keiichi Ishihara N.
Version undefined posted 24 June 2022
Posted
Jun 24, 2022
10.26434/chemrxiv-2022-hx3fm
 
Category: Chemical Engineering and Industrial Chemistry
,
Review
, Title:

Multi-hazard Coupling Effects in Chemical Process Industry-Technical Report

, Authors: Jinkun Men, Guohua Chen, Tao Zeng
Version undefined posted 24 June 2022
Posted
Jun 24, 2022
10.26434/chemrxiv-2022-3dv45
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Enhanced Expansion and Reduced Kiss-and-Run Events in Fusion Pores Steered by Synaptotagmin-1 C2B Domains

, Authors: Ary Lautaro Di Bartolo, Claudia Nora Tomes, Luis Segundo Mayorga, Diego Masone
Version undefined posted 24 June 2022
Posted
Jun 24, 2022
10.26434/chemrxiv-2022-0v832-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Plasmon Manipulation by Post-Transition Metal Alloying

, Authors: Maria Fonseca Guzman, Melissa King, Noah Mason, Michael Ross
Version undefined posted 24 June 2022
Posted
Jun 24, 2022
10.26434/chemrxiv-2022-zjdkn-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Plasmonic Nanoscale Temperature Shaping on a Single Titanium Nitride Nanostructure

, Authors: Mamoru Tamura, Takuya Iida, Kenji Setoura
Version undefined posted 24 June 2022
Posted
Jun 24, 2022
10.26434/chemrxiv-2022-w700h-v2
 
Category: Polymer Science
,
Working Paper
, Title:

The Architecture of Oligonucleotide-Polycationic Brush Complexes - A Neutron Reflectometry Study

, Authors: Julien Gautrot, Lan Chang, Cardee Alexis, Philipp Gutfreund, Ali Zarbakhsh
Version undefined posted 24 June 2022
Posted
Jun 24, 2022
10.26434/chemrxiv-2022-fzl24
 
Category: Materials Science
,
Working Paper
, Title:

The impact of pulsed current waveforms on Li dendrite initiation and propagation in solid-state Li batteries

, Authors: Verena Reisecker, Florian Flatscher, Lukas Porz, Cole Fincher, Isabel Hanghofer, Volker Hennige, Maria Linares-Moreau, Paulo Falcaro, Steffen Ganschow, Sigurd Wenner, Yet-Ming Chiang, Jürgen Fleig, Daniel Rettenwander
Version undefined posted 24 June 2022
Posted
Jun 24, 2022
10.26434/chemrxiv-2022-6dpzs
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Intermolecular Interactions of Pyrene and its Oxides in Toluene Solution

, Authors: Nathanael J. King, Alex Brown
Version undefined posted 24 June 2022
Posted
Jun 24, 2022
10.26434/chemrxiv-2022-mxwc5-v2
 
Category: Inorganic Chemistry
,
Review
, Title:

Chemical Shift Standards for 199Hg NMR Spectroscopy, Twenty-Five Years Later

, Authors: David Zee, Christopher Singer, Thomas O'Halloran
Version undefined posted 24 June 2022
Posted
Jun 24, 2022
10.26434/chemrxiv-2022-9hdqd-v2
 
Category: Catalysis
,
Working Paper
, Title:

Three-Component Asymmetric Ni-Catalyzed 1,2-Dicarbofunctionalization of Unactivated Alkenes via Stereoselective Migratory Insertion

, Authors: Omar Apolinar, Taeho Kang, Turki Alturaifi, Pranali Bedekar, Camille Rubel, Joseph Derosa, Brittany Sanchez, Quynh Wong, Emily Sturgell, Jason Chen, Steven Wisniewski, Peng Liu, Keary Engle
Version undefined posted 24 June 2022
Posted
Jun 24, 2022
10.26434/chemrxiv-2022-lvtjq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ultrafast Realization of Ionic Liquids with Excellent CO2 Absorption: A trinity study of machine learning, synthesis, and precision measurement

, Authors: Nahoko Kuroki, Yuki Suzuki, Daisuke Kodama, Firoz Alam Chowdhury, Hidetaka Yamada, Hirotoshi Mori
Version undefined posted 24 June 2022
Posted
Jun 24, 2022
10.26434/chemrxiv-2022-t1m69
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ultrafast internal conversion without energy crossing

, Authors: Saikat Mukherjee, Mario Barbatti
Version undefined posted 27 June 2022
Posted
Jun 27, 2022
10.26434/chemrxiv-2022-x2zt6
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Cation-Controlled Olefin Isomerization Catalysis with Palladium Pincer Complexes

, Authors: Alexandra Farquhar, Kristen Gardner, Sebastian Acosta-Calle, Andrew Camp, Chun-Hsing Chen, Alexander Miller
Version undefined posted 27 June 2022
Posted
Jun 27, 2022
10.26434/chemrxiv-2022-7rzq7
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

QCforever: Quantum chemistry for everyone

, Authors: Masato Sumita, Kei Terayama, Ryo Tamura, Koji Tsuda
Version undefined posted 27 June 2022
Posted
Jun 27, 2022
10.26434/chemrxiv-2022-6wgzk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Trojan Horse siderophore conjugates induce P. aeruginosa suicide and qualify the TonB protein as a novel antibiotic target

, Authors: Carsten Peukert, Veronique Gasser, Till Orth, Sarah Fritsch, Vincent Normant, Olivier Cunrath, Isabelle Schalk, Mark Brönstrup
Version undefined posted 27 June 2022
Posted
Jun 27, 2022
10.26434/chemrxiv-2022-9zvfx
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Targeted Cancer Phototherapy Using Phthalocyanine–Anticancer Drug Conjugates

, Authors: Christopher Rennie, Robert Edkins
Version undefined posted 27 June 2022
Posted
Jun 27, 2022
10.26434/chemrxiv-2022-zj065
 
Category: Organic Chemistry
,
Working Paper
, Title:

Chemoenzymatic Multicomponent Synthesis of Nirmatrelvir

, Authors: Hans Daniel Preschel, Ruben T. Otte, Ying Zhuo, Rebecca E. Ruscoe, Ashleigh J. Burke, Rachel Cowan, Brendan Horst, Sven Hennig, Elwin Janssen, Anthony Green, Nicholas J. Turner, Eelco Ruijter
Version undefined posted 27 June 2022
Posted
Jun 27, 2022
10.26434/chemrxiv-2022-8r8h7
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Mebendazole’s Conformational Space and its Predicted Binding to Human Heat-Shock Protein 90

, Authors: Walter Fiedler, Fabian Freisleben, Jasmin Wellbrock, Karl Kirschner
Version undefined posted 27 June 2022
Posted
Jun 27, 2022
10.26434/chemrxiv-2021-nd90t-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Effect of uncertainty in sorbent characteristic on techno-economic feasibility of carbonate looping for decarbonisation of coal-fired power plant

, Authors: Dawid Hanak
Version undefined posted 27 June 2022
Posted
Jun 27, 2022
10.26434/chemrxiv-2022-011ml-v2
 
Category: Catalysis
,
Working Paper
, Title:

Alternative and facile production pathway towards obtaining high surface area PtCo/C intermetallic catalysts for improved PEM fuel cell performance

, Authors: Philipp A. Heizmann, Hien Nguyen, Miriam von Holst, Andreas Fischbach, Mitja Kostelec, Francisco Javier Gonzalez Lopez, Marjan Bele, Luka Pavko, Tina Đukić, Martin Šala, Francisco Ruiz-Zepeda, Carolin Klose, Matija Gatalo, Nejc Hodnik, Severin Vierrath, Matthias Breitwieser
Version undefined posted 27 June 2022
Posted
Jun 27, 2022
10.26434/chemrxiv-2022-8k3dt-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Discovery of Amino Acid fingerprints transducing their amphoteric signatures by field-effect transistors

, Authors: Naveen Kumar, Rakshita Pritam Singh Dhar, César Pascual García, Vihar Georgiev
Version undefined posted 27 June 2022
Posted
Jun 27, 2022
10.26434/chemrxiv-2022-bm062-v2
 
Category: Catalysis
,
Working Paper
, Title:

Regio- and Stereoselective 1,2-Oxyhalogenation of Non-Conjugated Alkynes via Directed Nucleopalladation: Catalytic Access to Tetrasubstituted Alkenes

, Authors: Mingyu Liu, Juntao Sun, Tao Zhang, Yi Ding, Ye-Qiang Han, Raul Martín-Montero, Yu Lan, Bing-Feng Shi, Keary Engle
Version undefined posted 27 June 2022
Posted
Jun 27, 2022
10.26434/chemrxiv-2022-kd15t
 
Category: Nanoscience
,
Working Paper
, Title:

CdSexS1-x Alloyed Nanoplatelets with Continuously Tunable Blue-Green Emission

, Authors: Artsiom Antanovich, Lan Yang, Steven C. Erwin, Beatriz Martín-García, René Hübner, Christine Steinbach, Dana Schwarz, Nikolai Gaponik, Vladimir Lesnyak
Version undefined posted 27 June 2022
Posted
Jun 27, 2022
10.26434/chemrxiv-2022-tlhkg
 
Category: Catalysis
,
Working Paper
, Title:

Synergistic Porosity and Charge Effects in a Supramolecular Porphyrin Cage Promote Efficient Photocatalytic CO2 Reduction

, Authors: Lun An, Patricia De La Torre, Peter Smith, Mina Narouz, Christopher Chang
Version undefined posted 27 June 2022
Posted
Jun 27, 2022
10.26434/chemrxiv-2022-c4sbr
 
Category: Catalysis
,
Working Paper
, Title:

A computational mechanistic study of CH hydroxylation with mononuclear copper-oxygen complexes

, Authors: Zhenzhuo Lan, Jacob Toney, Shaama Mallikarjun Sharada
Version undefined posted 27 June 2022
Posted
Jun 27, 2022
10.26434/chemrxiv-2022-nhk2d
 
Category: Materials Science
,
Working Paper
, Title:

Dipole Switching by Intramolecular Electron Transfer in Single-Molecule Magnetic Complex [Mn12O12(O2CR)16(H2O)4]

, Authors: Dmitry Skachkov, Shuang-Long Liu, Jia Chen, George Christou, Arthur Hebard, Xiao-Guang Zhang, Samuel Trickey, Hai-Ping Cheng
Version undefined posted 27 June 2022
Posted
Jun 27, 2022
10.26434/chemrxiv-2022-m5fgw-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Divalent benzimidazolium-based axles for self-reporting pseudorotaxanes

, Authors: S. Maryamdokht Taimoory, Xiao Yu, N. Kodiah Beyeh, John F. Trant
Version undefined posted 27 June 2022
Posted
Jun 27, 2022
10.26434/chemrxiv-2021-tm4gl-v3
 
Category: Materials Science
,
Working Paper
, Title:

Biomolecular Condensates Formed by Designer Minimalistic Peptides

, Authors: Avigail Baruch Leshem, Sian Sloan-Dennison, Tlalit Massarano, Shavit Ben-David, Duncan Graham, Karen Faulds, Hugo Gottlieb, Jordan Chill, Ayala Lampel
Version undefined posted 27 June 2022
Posted
Jun 27, 2022
10.26434/chemrxiv-2022-013k3
 
Category: Nanoscience
,
Working Paper
, Title:

A square nano-array formed by surface aligned self-assembly of a bicontinuous lipid cubic phase

, Authors: Edward Parsons, Eleonore Mason, Wojciech Góźdź, John Seddon, Nicholas Brooks, Simon Connell, Adam Squires, Arwen Tyler
Version undefined posted 27 June 2022
Posted
Jun 27, 2022
10.26434/chemrxiv-2022-8s6nq
 
Category: Catalysis
,
Working Paper
, Title:

Calculation of mass transfer limitations of a gas-phase reaction in an isothermal fixed bed reactor: tutorial and sensitivity analysis

, Authors: Julieth García-Sánchez, Rodrigo Valderrama-Zapata, Luisa Acevedo-Córdoba, Sergio Rincón-Ortiz, Víctor Baldovino-Medrano
Version undefined posted 27 June 2022
Posted
Jun 27, 2022
10.26434/chemrxiv-2022-cms3z
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Second-order accurate implicit finite volume method for multidimensional modeling of PFAS transport in unsaturated porous media with variable surface tension

, Authors: Xiaoxing Li, Yuanyuan Sun, Piotr Szymczak, Rui Wu
Version undefined posted 27 June 2022
Posted
Jun 27, 2022
10.26434/chemrxiv-2022-4tzw0-v3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Techno-economic analysis on recent heterogeneous catalysts for ammonia synthesis

, Authors: Takaya Ogawa, Masaki Yoshida, Keiichi Ishihara N.
Version undefined posted 27 June 2022
Posted
Jun 27, 2022
10.26434/chemrxiv-2022-1vs9p
 
Category: Nanoscience
,
Working Paper
, Title:

Critical role of water on the synthesis and gelling of gamma-In2S3 nanoribbons with giant aspect ratio

, Authors: Lilian Guillemeney, Laurent Lermusiaux, Patrick Davidson, Austin Hubley, Stefano Pierini, Debora Pierucci, Gilles Patriarche, Bruno Canut, Emmanuel Lhuillier, Benoit Mahler, Benjamin ABECASSIS
Version undefined posted 27 June 2022
Posted
Jun 27, 2022
10.26434/chemrxiv-2022-8m46q-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Benchmarking Refined and Unrefined AlphaFold2 Structures for Hit Discovery

, Authors: Yuqi Zhang, Marton Vass, Da Shi, Esam Abualrous, Jenny Chambers, Nikita Chopra, Chris Higgs, Koushik Kasavajhala, Hubert Li, Prajwal Nandekar, Hideyuki Sato, Edward Miller, Matt Repasky, Steven Jerome
Version undefined posted 27 June 2022
Posted
Jun 27, 2022
10.26434/chemrxiv-2022-kcn0d-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

N2O selectivity in industrial NH3 oxidation on Pt-gauze is determined by interaction of local flow and surface chemistry: A simulation study using mechanistic kinetics

, Authors: Michael Haas, Teng-Wang Nien, Anton Fadic, Joe P. Mmbaga, Markus Klingenberger, Dirk Born, Bastian J. M. Etzold, Robert Hayes, Martin Votsmeier
Version undefined posted 27 June 2022
Posted
Jun 27, 2022
10.26434/chemrxiv-2022-4dxs2-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Correlative Chemical Imaging and Spatial Chemometrics Delineate Alzheimer Plaque Heterogeneity at High Resolution

, Authors: Patrick Wehrli, Junyue Ge, Wojciech Michno, Srinivas Koutarapu, Ambra Dreos, Durga Jha, Henrik Zetterberg, Kaj Blennow, Jörg Hanrieder
Version undefined posted 27 June 2022
Posted
Jun 27, 2022
10.26434/chemrxiv-2022-r5tmm-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Good Vibrations: Calculating Excited State Frequencies Using Ground State Self-Consistent Field Models

, Authors: Ali Abou Taka, Hector Corzo, Aurora Pribram-Jones, Hrant Hratchian
Version undefined posted 27 June 2022
Posted
Jun 27, 2022
10.26434/chemrxiv-2021-cch5r-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Amplifying ion signal levels for MS/MS and MSn applications in native MS experiments in negative ion mode using cVSSI techniques

, Authors: Kushani Attanayake, Chong Li, Daud Sharif, Peng Li, Stephen Valentine
Version undefined posted 27 June 2022
Posted
Jun 27, 2022
10.26434/chemrxiv-2022-xlspx
 
Category: Materials Science
,
Working Paper
, Title:

Tackling structural complexity in Li2S-P2S5 Solid-State Electrolytes using Machine Learning Potentials

, Authors: Carsten G Staacke, Tabea Huss, Johannes T Margraf, Karsten Reuter, Christoph Scheurer
Version undefined posted 27 June 2022
Posted
Jun 27, 2022
10.26434/chemrxiv-2022-66xhb
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photochemical Aerobic Upcycling of Polystyrene Plastics to Commodity Chemicals

, Authors: Nikolaos F. Nikitas, Christoforos Kokotos
Version undefined posted 27 June 2022
Posted
Jun 27, 2022
10.26434/chemrxiv-2022-l8p90
 
Category: Organic Chemistry
,
Working Paper
, Title:

High-efficiency, Long-lifetime and Large-area Near-infrared QD-OLEDs

, Authors: Zhen Jia, Haoyun Shao, Jingyi Xu, Yu Dai, Juan Qiao
Version undefined posted 27 June 2022
Posted
Jun 27, 2022
10.26434/chemrxiv-2022-x051f
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and styrene copolymerization of novel halogen ring-monosubstituted tert-butyl phenylcyanoacrylates

, Authors: Lydia G. Bonjernoor, Mya A. Fegaras, Margaret Gosselin, Sage Kagen, Lucero Quintana, Kayley Sherwood, Sophia F. Steckler, Tatiana Tchobanova, Mason Watkins, Sophie F. Young, Sara M. Schjerven, Nicholas M. Tassone, Gregory B. Kharas
Version undefined posted 28 June 2022
Posted
Jun 28, 2022
10.26434/chemrxiv-2022-m73j3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Pore Topology Analysis in Porous Molecular Systems

, Authors: Verity Anipa, Andrew Tarzia, Kim Jelfs, Eugeny Alexandrov, Matthew Addicoat
Version undefined posted 28 June 2022
Posted
Jun 28, 2022
10.26434/chemrxiv-2022-cgqd3-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Covalently Functionalized Egyptian Blue Nanosheets for Near-Infrared Bioimaging

, Authors: Gabriele Selvaggio, Niklas Herrmann, Björn Hill, Riza Dervisoglu, Sebastian Jung, Milan Weitzel, Meshkat Dinarvand, Dietmar Stalke, Loren Andreas, Sebastian Kruss
Version undefined posted 28 June 2022
Posted
Jun 28, 2022
10.26434/chemrxiv-2022-20ts5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Late-stage functionalization of glucosides and aminoglycosides to combat resistant pathogens

, Authors: tianyun guo, xiaoxiao yan, haonan cao, lei lu, lina gao, shouchu tang, jian liu, xiaolei wang
Version undefined posted 28 June 2022
Posted
Jun 28, 2022
10.26434/chemrxiv-2022-s2p4k-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Regularized CASPT2: an intruder-state-free approach

, Authors: Stefano Battaglia, Lina Fransén, Ignacio Fdez. Galván, Roland Lindh
Version undefined posted 28 June 2022
Posted
Jun 28, 2022
10.26434/chemrxiv-2022-3c782-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Four distinct network patterns of supramolecular/polymer composite hydrogels controlled by formation kinetics and interfiber interactions

, Authors: Keisuke Nakamura, Ryou Kubota, Itaru Hamachi
Version undefined posted 28 June 2022
Posted
Jun 28, 2022
10.26434/chemrxiv-2022-7tkt5
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Bulky Iridium NHC Complexes for Bright, Efficient Deep-Blue OLEDs

, Authors: Campbell Mackenzie, Le Zhang, David Cordes, Alexandra Slawin, Ifor Samuel, Eli Zysman-Colman
Version undefined posted 28 June 2022
Posted
Jun 28, 2022
10.26434/chemrxiv-2022-gwf1r
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Experimentally-validated ab initio crystal structure prediction of novel metal-organic framework materials

, Authors: Yizhi Xu, Joseph M. Marrett, Hatem M. Titi, James P. Darby, Andrew J. Morris, Tomislav Friščić, Mihails Arhangelskis
Version undefined posted 28 June 2022
Posted
Jun 28, 2022
10.26434/chemrxiv-2022-6xln5
 
Category: Materials Science
,
Working Paper
, Title:

Perinone-Based Ladder-Type Two-Dimensional Conjugated Covalent Organic Framework for Fast Proton Storage

, Authors: Mingchao Wang, Gang Wang, Chandrasekhar Naisa, Yubin Fu, Sai Manoj Gali, Silvia Paasch, Mao Wang, Haiko Wittkaemper, Marcus Richter, Christian Papp, Eike Brunner, Shengqiang Zhou, Hans-Peter Steinrück, David Beljonne, Renhao Dong, Xinliang Feng
Version undefined posted 28 June 2022
Posted
Jun 28, 2022
10.26434/chemrxiv-2022-5kdvx
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Thermochemical Studies of Nickel Hydride Complexes with Cationic Ligands in Aqueous and Organic Solvents

, Authors: Andrew Cypcar, Tyler Kerr, Jenny Yang
Version undefined posted 28 June 2022
Posted
Jun 28, 2022
10.26434/chemrxiv-2022-qgwfp
 
Category: Physical Chemistry
,
Review
, Title:

Hydrogen bond donors in drug design

, Authors: Peter Kenny
Version undefined posted 28 June 2022
Posted
Jun 28, 2022
10.26434/chemrxiv-2022-0mzxq
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Radical Route to α-Substituted Enones.

, Authors: Bartosz Bieszczad, Samir Z. Zard
Version undefined posted 28 June 2022
Posted
Jun 28, 2022
10.26434/chemrxiv-2022-1gcpk
 
Category: Materials Science
,
Working Paper
, Title:

Design of Multicomponent Alloys with C14 Laves Phase for Hydrogen Storage assisted by Computational Thermodynamic

, Authors: Jéssica Bruna Ponsoni, Vinicius Aranda, Tatiane da Silva Nascimento, Renato Belli Strozi, Walter José Botta, Guilherme Zepon
Version undefined posted 28 June 2022
Posted
Jun 28, 2022
10.26434/chemrxiv-2021-s9nsp-v2
 
Category: Energy
,
Working Paper
, Title:

Three Dimensional Physical Modeling of the Wet Manufacturing Process of Solid State Battery Electrodes

, Authors: Mohammed Alabdali, Franco Zanotto, Marc Duquesnoy, Virginie Viallet, Vincent Seznec, Alejandro A. Franco
Version undefined posted 28 June 2022
Posted
Jun 28, 2022
10.26434/chemrxiv-2022-qvs9z
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Best Practice DFT Protocols for Basic Molecular Computational Chemistry

, Authors: Markus Bursch, Jan-Michael Mewes, Andreas Hansen, Stefan Grimme
Version undefined posted 28 June 2022
Posted
Jun 28, 2022
10.26434/chemrxiv-2022-n304h-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Critical analysis of radical scavenging properties of atorvastatin in methanol recently estimated via density functional theory

, Authors: Ioan Baldea
Version undefined posted 28 June 2022
Posted
Jun 28, 2022
10.26434/chemrxiv-2022-1bvf1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Direct Solid-State Synthesis of the Superconductor NaMo6Se8: Single-Crystal Structure, Electrical and Magnetic Properties

, Authors: Patrick Gougeon, Philippe Gall
Version undefined posted 28 June 2022
Posted
Jun 28, 2022
10.26434/chemrxiv-2022-7zf68
 
Category: Nanoscience
,
Working Paper
, Title:

Brushed creation of liquid marbles

, Authors: Eric Shen Lin, Zhixiong Song, Jian Wern Ong, Hassan Ali Abid, Oi Wah Liew, Tuck Wah Ng
Version undefined posted 28 June 2022
Posted
Jun 28, 2022
10.26434/chemrxiv-2022-21j55
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Grapefruit IntegroPectin isolation via spray drying and via freeze drying: a comparison

, Authors: Giulia Di Prima, Antonino Scurria, Giuseppe Angellotti, Elena Belfiore, Mario Pagliaro, Francesco Meneguzzo, Viviana De Caro, Rosaria Ciriminna
Version undefined posted 28 June 2022
Posted
Jun 28, 2022
10.26434/chemrxiv-2022-v0mn4
 
Category: Catalysis
,
Working Paper
, Title:

Strategies for Transferring Photobiocatalysis to Continuous Flow Exemplified by the Photodecarboxylation of Fatty Acids

, Authors: Stefan Simić, Miglė Jakštaitė, Wilhelm T. S. Huck, Christoph K. Winkler, Wolfgang Kroutil
Version undefined posted 28 June 2022
Posted
Jun 28, 2022
10.26434/chemrxiv-2022-tgw6p
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Dynamic docking in protein-ligand modeling

, Authors: Gordon Chalmers
Version undefined posted 28 June 2022
Posted
Jun 28, 2022
10.26434/chemrxiv-2022-6m0q5
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure-Guided Product Determination of Bacterial Type II Diterpene Synthases

, Authors: Emma Stowell, Michelle Ehrenberger, Ya-Lin Lin, Chin-Yuan Chang, Jeffrey Rudolf
Version undefined posted 28 June 2022
Posted
Jun 28, 2022
10.26434/chemrxiv-2022-ls8xl-v2
 
Category: Energy
,
Working Paper
, Title:

Uncertainty-aware and explainable machine learning for early prediction of battery degradation

, Authors: Laura Hannemose Rieger, Eibar Flores, Kristian Frellesen Nielsen, Poul Norby, Elixabete Ayerbe, Ole Winther, Tejs Vegge, Arghya Bhowmik
Version undefined posted 29 June 2022
Posted
Jun 29, 2022
10.26434/chemrxiv-2022-h1g21
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

NH-bridged Dimeric Phosphazanes: Inorganic Molecular Switches based on Anion Responsive Bifurcated to Trifurcated Hydrogen Bond Transitions

, Authors: Gavin HUM, Si Jia Isabel Phang, How Chee Ong, Shina Quek, Felix Leon, Yi Xin Joycelyn Khoo, Chenfei Li, Jack K. Clegg, Jesus Diaz, mihaiela Stuparu, Felipe Garcia
Version undefined posted 29 June 2022
Posted
Jun 29, 2022
10.26434/chemrxiv-2022-dm6h1
 
Category: Catalysis
,
Working Paper
, Title:

Demonstrating the electron-proton transfer mechanism of aqueous phase 4-nitrophenol hydrogenation on supported metal catalyst using unbiased electrochemical cells

, Authors: Ning Yan, Hua An, Geng Sun, Max Hülsey, Philippe Sautet
Version undefined posted 29 June 2022
Posted
Jun 29, 2022
10.26434/chemrxiv-2022-3jnwr-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

SCORE-metabolite-ID: Semi-automatic and reliable identification of metabolites from complex mixtures by correlation of 1H NMR, MS and LC data

, Authors: Stephanie Watermann, Marie-Christin Bode, Thomas Hackl
Version undefined posted 29 June 2022
Posted
Jun 29, 2022
10.26434/chemrxiv-2022-mv6cl-v2
 
Category: Catalysis
,
Working Paper
, Title:

Modeling electrochemical proton adsorption at constant potential with explicit charging

, Authors: Henrik Kristoffersen
Version undefined posted 29 June 2022
Posted
Jun 29, 2022
10.26434/chemrxiv-2022-qf071
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Theoretical Investigation of Knowles Hydroamination Based on Systematic Exploration of Oxidation/Reduction Pathways for Photoredox-Catalyzed Radical Process

, Authors: Yu Harabuchi, Hiroki Hayashi, Hideaki Takano, Tsuyoshi Mita, Satoshi Maeda
Version undefined posted 29 June 2022
Posted
Jun 29, 2022
10.26434/chemrxiv-2022-5bjb6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Principal Component Analysis of the Ring Deformation in the Nonadiabatic Surface Hopping Dynamics

, Authors: Yifei Zhu, Jiawei Peng, Xu Kang, Chao Xu, Zhenggang Lan
Version undefined posted 29 June 2022
Posted
Jun 29, 2022
10.26434/chemrxiv-2022-x0fj6
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Synthesis Enabled Investigations into the Acidity and Stability of Atmospherically-relevant Isoprene-derived Organosulfates

, Authors: Jonathan Varelas, Marvin Vega, Mary Alice Upshur, Franz Geiger, Regan Thomson
Version undefined posted 29 June 2022
Posted
Jun 29, 2022
10.26434/chemrxiv-2022-pbbr5-v2
 
Category: Chemical Education
,
Working Paper
, Title:

An Organic Chemistry Honors Option Focus on 13C Chemical Shift Studies for Substituted Benzenes and 4-Substitued Pyridines: A Historical and Retrospective View of the Data

, Authors: Madeline Malfara, Annie Jansen, John Tierney
Version undefined posted 29 June 2022
Posted
Jun 29, 2022
10.26434/chemrxiv-2022-4x1rr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational molecular modeling of Paxlovid binding

, Authors: Gordon Chalmers
Version undefined posted 29 June 2022
Posted
Jun 29, 2022
10.26434/chemrxiv-2022-vfn6t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Role of electronic polarization in the primary charge-transfer states of the purple bacteria reaction center: A polarizable QM/MM study with the integral-exact direct reaction field method

, Authors: Alexander Humeniuk, Amiel S. P. Paz, Yuquan Cao, William J. Glover
Version undefined posted 29 June 2022
Posted
Jun 29, 2022
10.26434/chemrxiv-2022-mkfzd
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Simultaneous determination of organophosphorus and brominated flame retardants and polychlorinated biphenyls in hair by pressurized liquid extraction and gas chromatography/tandem mass spectrometry

, Authors: Thomas Yon, Gaëlle Saramito, Aurélien Lecorgne, Quentin Goyat, Philippe Glorennec, Barbara Le Bot, Fabien Mercier
Version undefined posted 29 June 2022
Posted
Jun 29, 2022
10.26434/chemrxiv-2022-ng6d8
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Together, not separately, OH and O3 oxidize Hg(0) to Hg(II) in the atmosphere

, Authors: Pedro Castro, Vladimir Kellö, Ivan Cernušák, Theodore Dibble
Version undefined posted 29 June 2022
Posted
Jun 29, 2022
10.26434/chemrxiv-2022-5v0tt
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Elucidating N-acyl amino acids as a model protoamphiphilic system

, Authors: Manesh Prakash Joshi, Ashwin Uday, Sudha Rajamani
Version undefined posted 29 June 2022
Posted
Jun 29, 2022
10.26434/chemrxiv-2022-wxxtq
 
Category: Physical Chemistry
,
Working Paper
, Title:

Lysozyme protected Cu Nano-Cluster: A Photo Switch for the Selective Sensing of Iron (Fe2+)

, Authors: Anna Sebastian, Aarya ., Bibhu Ranjan Sarangi, Supratik Sen Mojumdar
Version undefined posted 29 June 2022
Posted
Jun 29, 2022
10.26434/chemrxiv-2022-kfchf-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Density Functional Theory for the Average Electron Energy

, Authors: Stefano Racioppi, Phalgun Lolur, Per Hyldgaard, Martin Rahm
Version undefined posted 29 June 2022
Posted
Jun 29, 2022
10.26434/chemrxiv-2022-22s75-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Highly Purified Glucose Isomerase Crystals Under Microgravity Conditions Grow as Fast as Those on the Ground Do

, Authors: Yoshihisa Suzuki, Ai Ninomiya, Seijiro Fukuyama, Taro Shimaoka, Masae Nagai, Koji Inaka, Shin-ichiro Yanagiya, Takehiko Sone, Shingo Wachi, Satoshi Kawaguchi, Yasutomo Arai, Katsuo Tsukamoto
Version undefined posted 29 June 2022
Posted
Jun 29, 2022
10.26434/chemrxiv-2022-3gkkq-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predicting clinical trial outcomes using drug bioactivities through graph database integration and machine learning

, Authors: Vidhya Murali, Pradyumna Y Muralidhar, Cassandra Königs, Meera Nair, Sethulekshmi Madhu, Prema Nedungadi, Gowri Srinivasa, Prashanth Athri
Version undefined posted 29 June 2022
Posted
Jun 29, 2022
10.26434/chemrxiv-2022-lw86k-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and styrene copolymerization of novel methyl and oxy ring-disubstituted tert-butyl phenylcyanoacrylates

, Authors: Lena K. Abu-Safieh, Christopher J. Ahrens, Sabina Kalata, Tessa Lusis, Emily Melink, Gabriela Petrova, Anusha N. Rao, Allison J. Rawson, Kayla R. Serafini, Shivani S. Shah, Kaitlyn E. Shelley, Maya R. Skowronski, Maria Tkachuk, Fernanda N. Vivas, Brooke A. Weitzel, Sara M. Schjerven, Nicholas M. Tassone, Gregory B. Kharas
Version undefined posted 30 June 2022
Posted
Jun 30, 2022
10.26434/chemrxiv-2022-2bkqk
 
Category: Catalysis
,
Working Paper
, Title:

First and Second Sphere Interactions Accelerate Non-Native N-Alkylation Catalysis by the Thermostable, Methanol-Tolerant B12-Dependent Enzyme MtaC

, Authors: Amardeep Kumar, Xinhang Yang, Jianbin Li, Jared Lewis
Version undefined posted 30 June 2022
Posted
Jun 30, 2022
10.26434/chemrxiv-2022-9bc0n-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Molecular Modelling of Ionic Liquids: General Guidelines on Fixed-Charge Force Fields for Balanced Descriptions

, Authors: Zhaoxi Sun, Zhihao Gong, Lei Zheng, Payam Kalhor, Zhe Huai, Zhirong Liu
Version undefined posted 30 June 2022
Posted
Jun 30, 2022
10.26434/chemrxiv-2022-7187n-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Impact of the Different Geometrical Restrictions on the Nonadiabatic Photoisomerization of Biliverdin Chromophore

, Authors: Yuan Fang, Haiyi Huang, Kunni Lin, Chao Xu, FengLong Gu, Zhenggang Lan
Version undefined posted 30 June 2022
Posted
Jun 30, 2022
10.26434/chemrxiv-2022-xg8zw
 
Category: Organic Chemistry
,
Working Paper
, Title:

General and Practical Metal-Free Aziridination and Cyclopropanation of XH2 (X = N, C) with Alkenes by Thianthrenation

, Authors: Wei Shu, Ming-Shang Liu, Hai-Wu Du
Version undefined posted 30 June 2022
Posted
Jun 30, 2022
10.26434/chemrxiv-2022-413k7
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Theoretical studies on the effects of π-bridge engineering on the photoelectric performance of Y6

, Authors: meizhen tao, liang peng, fenglong gu
Version undefined posted 30 June 2022
Posted
Jun 30, 2022
10.26434/chemrxiv-2022-6ndj0
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery of inhibitors of the SARS-CoV-2 S-protein through drug computational drug repurposing

, Authors: Jaime Rubio-Martínez, Manuel Montejo, Juan J. Pérez-González, Jose M. Granadino-Roldan
Version undefined posted 30 June 2022
Posted
Jun 30, 2022
10.26434/chemrxiv-2022-n2zmh
 
Category: Catalysis
,
Working Paper
, Title:

Direct Analysis of Biotransformations with Mass Spectrometry – DiBT-MS

, Authors: Ruth Knox, Emily Kempa, Reynard Spiess, Christian Schnepel, Sabine Flitsch, Perdita Barran, Nicholas Turner
Version undefined posted 30 June 2022
Posted
Jun 30, 2022
10.26434/chemrxiv-2022-5mk8z
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Novel Inorganic Fluorescent Chemosensor: Rational Design and Selective Mg2+ Detection

, Authors: Theodore Gerard, Yang Wei, Erwin Weerawardhana, Adriana Lugosan, Matthias Zeller, Diane A. Dickie, Pengfei Li, Wei-Tsung Lee
Version undefined posted 30 June 2022
Posted
Jun 30, 2022
10.26434/chemrxiv-2022-6k56m
 
Category: Analytical Chemistry
,
Working Paper
, Title:

AI-Assisted Fusion of Scanning Electrochemical Microscopy Images Using Novel Soft Probe

, Authors: Yi-Hong Lin, Chih-Ning Tsai, Po-Feng Chen, Yen-Tzu Lin, Sorour Darvishi, Hubert Girault, Tung-Yi Lin, Mei-Yi Liao, Tzu-En Lin
Version undefined posted 30 June 2022
Posted
Jun 30, 2022
10.26434/chemrxiv-2022-vv46f
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Sulfonative rearrangement of N-Aryl Sulfamates to para-Sulfonyl Anilines

, Authors: Yifei Zhou, Alan Jones
Version undefined posted 30 June 2022
Posted
Jun 30, 2022
10.26434/chemrxiv-2022-jc55l
 
Category: Polymer Science
,
Working Paper
, Title:

Vinylimidazole–based Polymer Electrolytes with Superior Conductivity and Promising Electrochemical Performance for Calcium Batteries

, Authors: Shreyas Pathreeker, Ian D. Hosein
Version undefined posted 30 June 2022
Posted
Jun 30, 2022
10.26434/chemrxiv-2022-39t56
 
Category: Materials Science
,
Working Paper
, Title:

Joining and Arrangement of Multilayers (JAM): A string representation for honeycomb layered materials.

, Authors: Jessica Arcudia, Filiberto Ortiz-Chi, Alán Aspuru-Guzik, Gabriel Merino
Version undefined posted 30 June 2022
Posted
Jun 30, 2022
10.26434/chemrxiv-2022-b8tsf
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Data fusion discovery (DAFdiscovery) pipeline to aid compound annotation and bioactive compound discovery across diverse spectral data

, Authors: Ricardo Moreira Borges, Fernanda Neves Costa, Fernanda Oliveira Chagas, Andrew Magno Teixeira, Jaewon Yoon, Márcio Barczyszyn Weiss, Camila Manoel Crnkovic, Alan Cesar Pilon, Bruno Carius Garrido, Luz Adriana Betancur, Abel Mateo Forero Tunjano, Leonardo Castellanos, Freddy Ramos, Monica Tallarico Pupo, Stefan Kuhn
Version undefined posted 30 June 2022
Posted
Jun 30, 2022
10.26434/chemrxiv-2022-5fj6v-v2
 
Category: Nanoscience
,
Working Paper
, Title:

pH sensitivity of edge-gated graphene field-effect devices with covalent edge-functionalization

, Authors: Tilmann J Neubert, Janina Krieg, Anur Yadav, Kannan Balasubramanian
Version undefined posted 30 June 2022
Posted
Jun 30, 2022
10.26434/chemrxiv-2022-n9ktk-v2
 
Category: Catalysis
,
Working Paper
, Title:

Charge-Controlled Pd-Catalysis Enables the Meta-C–H Activation/ Olefination of Arenes

, Authors: Arup Mondal, Marina Díaz-Ruiz, Fritz Deufel, Feliu Maseras, Manuel van Gemmeren
Version undefined posted 30 June 2022
Posted
Jun 30, 2022
10.26434/chemrxiv-2022-b0d5x
 
Category: Catalysis
,
Working Paper
, Title:

Substituent effects in iron porphyrin catalysts for the hydrogen evolution reaction

, Authors: Nils Heppe, Charlotte Gallenkamp, Stephen Paul, Nicole Segura-Salas, Niklas von Rhein, Bernhard Kaiser, Wolfram Jaegermann, Atefeh Jafari, Ilya Sergeev, Vera Krewald, Ulrike I. Kramm
Version undefined posted 30 June 2022
Posted
Jun 30, 2022
10.26434/chemrxiv-2022-x76g3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Heparan Sulfate Glycomimetics via Iterative Assembly of “Clickable” Disaccharides

, Authors: Cangjie Yang, Yu Deng, Yang Wang, Chaoshuang Xia, Putthipong Booneimsri, Chanthakarn Lertmaneedang, Akul Y Mehta, Kelly J Baker, Seung Hwang, James P Flynn, Muqing Cao, Chao Liu, Alec C Zhu, Richard D Cummings, Cheng Lin, Udayan Mohanty, Jia Niu
Version undefined posted 30 June 2022
Posted
Jun 30, 2022
10.26434/chemrxiv-2022-cfrfk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Water-soluble Bioisosteres of the ortho-substituted Phenyl Ring

, Authors: Aleksandr Denisenko, Pavel Garbuz, Nataliya Voloshchuk, Yuliia Holota, Pavel Mykhailiuk
Version undefined posted 30 June 2022
Posted
Jun 30, 2022
10.26434/chemrxiv-2022-tln0p-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

An energy decomposition and extrapolation scheme for evaluating electron transfer rate constants: A case study on electron self-exchange reactions of transition metal complexes

, Authors: Akihiro Mutsuji, Kenichiro Saita, Satoshi Maeda
Version undefined posted 30 June 2022
Posted
Jun 30, 2022
10.26434/chemrxiv-2022-d4tcl
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Stereoselective Photoinduced Cycloisomerization Inspired by Ophiobolin A

, Authors: James Law, Daniel Callen, Elena Paola, Gabe Gomes, James Frederich
Version undefined posted 30 June 2022
Posted
Jun 30, 2022
10.26434/chemrxiv-2022-wjsd9
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Concise Synthesis of Pleurotin Enabled by a Nontraditional C–H Epimerization

, Authors: John Hoskin, Erik Sorensen
Version undefined posted 30 June 2022
Posted
Jun 30, 2022
10.26434/chemrxiv-2022-631nc-v2
 
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