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2025
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Category: Physical Chemistry
,
Working Paper
, Title:

Enhanced Photocatalytic Water Splitting with Two-Dimensional van der Waals Heterostructures of BAs/WTeSe

, Authors: Hanifa BiBi, Abdul Jalil, Syed Zafar Illyas, Azeem Ghulam Nabi, Devis Di Tommaso
Version undefined posted 01 December 2023
Posted
Dec 01, 2023
10.26434/chemrxiv-2023-p7w4n
 
Category: Catalysis
,
Working Paper
, Title:

Organocatalytic Enantioselective Nucleophilic Addition of Indole Imine 5-Methides

, Authors: Yuxuan Li, Jing Huang, Zhengyu Han, Hai Huang, Biqiong Hong, Jianwei Sun
Version undefined posted 01 December 2023
Posted
Dec 01, 2023
10.26434/chemrxiv-2023-t5wrn
 
Category: Materials Science
,
Working Paper
, Title:

Exploiting Response Surface Methodology to Advance Alginate-based Hydrogels for Precision Medicine

, Authors: Alessio Bucciarelli, Chen Zhao, Xue Bai, Ayse Latif, Kaye Williams, Annalisa Tirella
Version undefined posted 01 December 2023
Posted
Dec 01, 2023
10.26434/chemrxiv-2023-7bt78
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Label-free Single-molecule Immunoassay

, Authors: Xiaoyan Zhou, Chao Chen, Guangzhong Ma, Mohammad Javad Chemerkouh, Christine Snozek, Eric Yang, Brandyn Braswell, Zijian Wan, Shaopeng Wang
Version undefined posted 01 December 2023
Posted
Dec 01, 2023
10.26434/chemrxiv-2023-vnxgr
 
Category: Agriculture and Food Chemistry
,
Review
, Title:

Ozone Processing in the Dairy Sector: A review of applications, quality impact and implementation challenges

, Authors: Pranav Vashisht, Digvijay Verma, Anto Pradeep Raja Charles, Gursharn Singh Saini, Sonali Sharma, Lovepreet Singh, Shikhadri Mahanta, Snehadri Mahanta, Khushi Singh, Gaurav Gaurav
Version undefined posted 01 December 2023
Posted
Dec 01, 2023
10.26434/chemrxiv-2023-m3csm
 
Category: Organic Chemistry
,
Working Paper
, Title:

Engaging Alkenes in Metallaphotoredox: A Triple Catalytic, Radical Sorting Approach to Olefin-Alcohol Cross-Coupling

, Authors: Qinyan Cai, Iona McWhinnie, Nathan Dow, Amy Chan, David MacMillan
Version undefined posted 01 December 2023
Posted
Dec 01, 2023
10.26434/chemrxiv-2023-f33pj
 
Category: Catalysis
,
Working Paper
, Title:

Structural Properties of PtCuO/Al2O3 surface catalyst for selective NH3 oxidation using operando spectroscopy

, Authors: Feng Ryan Wang, Lu Chen, Xuze Guan, Zhaofu Fei, Hiroyuki Asakura, Lun Zhang, Zhipeng Wang, Xinlian Su, Zhangyi Yao, Luke Keenan, Shusaku Hayama, Matthijs Van Spronsen, Burcu Karagoz, Georg Held, Christopher Allen, David Hopkinson, Donato Decarolis, June Callison, Paul Dyson
Version undefined posted 01 December 2023
Posted
Dec 01, 2023
10.26434/chemrxiv-2023-hwp49
 
Category: Nanoscience
,
Working Paper
, Title:

Enhanced nonlinear optical properties of Au25 nanocluster oligomers linked by bidentate dithiol

, Authors: Patryk Obstarczyk, Julia Osmolska, Michał Swierczewski, Thomas Buergi, Marek Samoc, Joanna Olesiak-Banska
Version undefined posted 01 December 2023
Posted
Dec 01, 2023
10.26434/chemrxiv-2023-2gm54
 
Category: Physical Chemistry
,
Working Paper
, Title:

Breakdown of Langmuir Adsorption Isotherm in Small Closed Systems

, Authors: Ronen Zangi
Version undefined posted 01 December 2023
Posted
Dec 01, 2023
10.26434/chemrxiv-2023-j3cl3-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Long-lasting Cross-linked PLGA-Inspired Nanoparticles from One-pot Nanopolymerization of Precisely Sequenced Short Oligolactoglycolic Acid Dimethacrylates

, Authors: Luka Blagojevic, Nazila Kamaly
Version undefined posted 01 December 2023
Posted
Dec 01, 2023
10.26434/chemrxiv-2023-7v4v4
 
Category: Catalysis
,
Working Paper
, Title:

Cerium Phosphate-Assisted Formation of Nucleosides and Nucleotides from Formamide in a One-Pot (Photo)catalytic Reaction

, Authors: Shoval Gilboa, Larisa Panz, Nitai Arbell, Yaron Paz
Version undefined posted 01 December 2023
Posted
Dec 01, 2023
10.26434/chemrxiv-2023-698l0-v2
 
Category: Catalysis
,
Working Paper
, Title:

Deuteration and Tritiation of Pharmaceuticals by Non-Directed Pd Catalyzed C–H Activation in Heavy and Super-Heavy Water

, Authors: Chitrala Teja, Simon Kolb, Pierre Colonna, Jagrit Grover, Goutam Kumar Lahiri, Grégory Pieters, Daniel B. Werz, Debabrata Maiti
Version undefined posted 01 December 2023
Posted
Dec 01, 2023
10.26434/chemrxiv-2023-mk6js
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

On the Dye-Protein Interaction of TMR-Biocytin – Streptavidin Complex: Molecular Simulations and Time-Resolved Fluorescence Quenching

, Authors: Jang Mok Yoo, Sujin Lee, Hahkjoon Kim, Young Min Rhee
Version undefined posted 01 December 2023
Posted
Dec 01, 2023
10.26434/chemrxiv-2023-4q7vr-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Monitoring water harvesting in metal-organic frameworks, one water molecule at a time

, Authors: Kelly M. Hunter, Francesco Paesani
Version undefined posted 01 December 2023
Posted
Dec 01, 2023
10.26434/chemrxiv-2023-5w7wq
 
Category: Physical Chemistry
,
Working Paper
, Title:

Metavalent multicenter bonding in pnictogens and chalcogens: nature and mechanism of formation

, Authors: Hussien H. Osman, Alberto Otero-de-la-Roza, Placida Rodríguez-Hernández, Alfonso Muñoz, Francisco Javier Manjón
Version undefined posted 01 December 2023
Posted
Dec 01, 2023
10.26434/chemrxiv-2023-pv66p-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Organocatalytic Enantioselective [1,2]-Stevens Rearrangement of Azetidinium Salts

, Authors: Ana De Oliveira Silva, Shruti Masand, Abdikani Omar Farah, Jacqueline Laddusaw, Kelvin Urbina, Melanie Rodriguez-Alvarado, Roger Lalancette, Paul Ha-Yeon Cheong, Stacey Brenner-Moyer
Version undefined posted 01 December 2023
Posted
Dec 01, 2023
10.26434/chemrxiv-2023-zbzgm
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Computational High-Pressure Chemistry: Ab Initio Simulations of Atoms, Molecules and Extended Materials in the Gigapascal Regime

, Authors: Felix Zeller, Chieh-Min Hsieh, Wilke Dononelli, Tim Neudecker
Version undefined posted 01 December 2023
Posted
Dec 01, 2023
10.26434/chemrxiv-2023-nr314
 
Category: Organic Chemistry
,
Working Paper
, Title:

π-Radical Cascade to a Chiral Saddle-Shaped Peropyrene

, Authors: Annika Bernhardt, Daniel Čavlović, Maximilian Mayländer, Olivier Blacque, Carlos Moreno Cruz, Sabine Richert, Michal Juríček
Version undefined posted 01 December 2023
Posted
Dec 01, 2023
10.26434/chemrxiv-2023-fqp34-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Understanding the Dielectric Relaxation of Liquid Water Using Neural Network Potential and Classical Pairwise Potential

, Authors: Jae Hyun Ryu, Ji Woong Yu, Tae Jun Yoon, Won Bo Lee
Version undefined posted 01 December 2023
Posted
Dec 01, 2023
10.26434/chemrxiv-2023-5jsc8-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Janus SEGPHOS: Integrating Persistent Photogenic Radicaloids with Multiple Circularly Polarized Doublet Radiance and Long-persistent Triplet Phosphorescence

, Authors: Bo Yang, Suqiong Yan, Shirong Ban, Yuan Zhang, Hui Ma, Fanda Feng, Wei Huang
Version undefined posted 01 December 2023
Posted
Dec 01, 2023
10.26434/chemrxiv-2023-577n9
 
Category: Polymer Science
,
Working Paper
, Title:

Photocontrolled Stereoselective Cationic Polymerization

, Authors: Zan Yang, Yun Liao, Zhengyi Zhang, Jianxu Chen, Xun Zhang, Saihu Liao
Version undefined posted 01 December 2023
Posted
Dec 01, 2023
10.26434/chemrxiv-2023-b5x16
 
Category: Materials Science
,
Working Paper
, Title:

Role of nanofiller porosity in monitoring streamer and phonon dynamics in Transformer oil

, Authors: Mississippi M Bhunia, Dipanwita Mitra, Kalyan Kumar Chattopadhyay, Paramita Chattopadhyay
Version undefined posted 01 December 2023
Posted
Dec 01, 2023
10.26434/chemrxiv-2023-3t3kl
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Anionic Polymers Formed by Dinuclear Rhodium Units and Dicyanide Silver/Gold Moieties

, Authors: Laura Abad Galán, Paula Cruz, Estefanía Fernández-Bartolomé, Miguel Cortijo, Patricia Delgado-Martínez, Rodrigo González-Prieto, José Luis Priego, Reyes Jiménez-Aparicio
Version undefined posted 01 December 2023
Posted
Dec 01, 2023
10.26434/chemrxiv-2023-sjjdp
 
Category: Organic Chemistry
,
Working Paper
, Title:

Strain-Released Hydrogenation of Donor-Acceptor Cyclopropane and Cyclobutane via Electrochemical Site Selective Carbonyl Reduction

, Authors: Nakshatra Banerjee, Rakesh Kumar, Biswadeep Manna, Prabal Banerjee
Version undefined posted 01 December 2023
Posted
Dec 01, 2023
10.26434/chemrxiv-2023-1cz5j
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ultrafast Hot Exciton Nonadiabatic Excited-State Dynamics in Green Fluorescent Protein Chromophore Analogue

, Authors: Bittu Lama, Manabendra Sarma
Version undefined posted 01 December 2023
Posted
Dec 01, 2023
10.26434/chemrxiv-2023-rnbb6
 
Category: Organic Chemistry
,
Working Paper
, Title:

Overriding Innate Decomposition Temperatures of an Avibactam Prodrug Precursor using Data Science-Guided Synthesis

, Authors: Jacob Werth, Michael Butler, Jenson Verghese, Nga Do, Lacey Samp, Remzi Duzguner, Michele Buetti-Weekly
Version undefined posted 01 December 2023
Posted
Dec 01, 2023
10.26434/chemrxiv-2023-9g0d5
 
Category: Physical Chemistry
,
Working Paper
, Title:

Time resolved photoelectron spectroscopy of iodide-4-thiouracil cluster: the pi/pi star state as a doorway for electron attachment

, Authors: Megan Asplund, Masafumi Koga, Ying Jung Wu, Daniel Neumark
Version undefined posted 01 December 2023
Posted
Dec 01, 2023
10.26434/chemrxiv-2023-r3spg
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

A Colorimetric Method for Naked-eye Detection of 6PPD in Rubber Products and Wastes

, Authors: Zhuoyuan Li, Linna Xie, Pranav Nair, Juan Tao, Kyoshiro Hiki, Chunyan Hao, Hui Peng
Version undefined posted 01 December 2023
Posted
Dec 01, 2023
10.26434/chemrxiv-2023-pjftb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Equivariant Neural Networks Utilizing Molecular Clusters for Accurate Molecular Crystal Binding Energy Predictions

, Authors: Ankur Gupta, Miko Stulajter, Yusuf Shaidu, Jeffrey Neaton, Wibe de Jong
Version undefined posted 01 December 2023
Posted
Dec 01, 2023
10.26434/chemrxiv-2023-vk9gh
 
Category: Nanoscience
,
Working Paper
, Title:

Effect of Interfacial Potential on Elementary Exciton Processes in InP-based Core/shell Quantum Dots

, Authors: Kazuki Inada, Daichi Eguchi, Naoto Tamai
Version undefined posted 01 December 2023
Posted
Dec 01, 2023
10.26434/chemrxiv-2023-1d3lx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Informative Training Data for Efficient Property Prediction in Metal-Organic Frameworks by Active Learning

, Authors: Ashna Jose, Emilie Devijver, Noel Jakse, Roberta Poloni
Version undefined posted 01 December 2023
Posted
Dec 01, 2023
10.26434/chemrxiv-2023-sw9kv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Calculating High-Pressure Vibrational Frequencies Analytically with the Extended Hydrostatic Compression Force Field Approach

, Authors: Rahel Weiß, Felix Zeller, Tim Neudecker
Version undefined posted 01 December 2023
Posted
Dec 01, 2023
10.26434/chemrxiv-2023-cm1qb
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Understanding β-strand mediated protein-protein interactions using peptidomimetics: tuning binding affinity of intrinsically disordered sequences by covalent backbone modification

, Authors: Emma Cawood, Emily Baker, Thomas Edwards, Derek Woolfson, Theodoros Karamanos, Wilson Andrew
Version undefined posted 04 December 2023
Posted
Dec 04, 2023
10.26434/chemrxiv-2023-xglb4-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Visible-light driven control over oligomerization of triple and quadruply hydrogen-bonded ditopic self-assemblies

, Authors: Eleanor Hilton, Michael Jinks, Andrew Burnett, Nicholas Warren, Wilson Andrew
Version undefined posted 04 December 2023
Posted
Dec 04, 2023
10.26434/chemrxiv-2023-lpp8t-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Photo-Oxidation of Methanol in Complexes with Pyrido[2,3-b]pyrazine: a Nonadiabatic Molecular Dynamics Study

, Authors: Joanna Jankowska, Andrzej L. Sobolewski
Version undefined posted 04 December 2023
Posted
Dec 04, 2023
10.26434/chemrxiv-2023-0xn6b-v2
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Computational screening of chemical properties of molecule based on DFT Homo & Lumo through python tool.

, Authors: Muhammad Aziz
Version undefined posted 04 December 2023
Posted
Dec 04, 2023
10.26434/chemrxiv-2023-0rcr2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Novel dihydropteridinone derivatives as potent and selective inhibitors of the understudied human vaccinia-related kinase 1 (VRK1)

, Authors: Fernando H. de Souza Gama, Luiz Dutra, Michael Hawgood, Caio Vinícius dos Reis, Ricardo Serafim, Marcos Ferreira Jr., Bruno V. M. Teodoro, Jéssica Takarada, André Santiago, Vitor M. Almeida, Carina Gileadi, Priscila Zonzini Ramos, Anita Salmazo, Stanley Vasconcelos, Micael Cunha, Dimitrios-Ilias Ballourdas, Susanne Mueller, Stefan Knapp, Katlin Massirer, Jonathan Elkins, Opher Gileadi, Alessandra Macarello, Bennie Lemmens, Cristiano R. W. Guimarães, Hatylas Azevedo, Rafael Couñago
Version undefined posted 04 December 2023
Posted
Dec 04, 2023
10.26434/chemrxiv-2023-cmgsv
 
Category: Organic Chemistry
,
Working Paper
, Title:

Controlling Aggregation-Induced Emission by Supramolecular Interactions and Colloidal Stability in Ionic Emitters for Light-Emitting Electrochemical Cells

, Authors: Alba Sanz-Velasco, Olivia Amargos-Reyes, Aya Kähäri, Sophia Lipinski, Luca Cavinato, Ruben Costa, Mauri Kostiainen, Eduardo Anaya-Plaza
Version undefined posted 04 December 2023
Posted
Dec 04, 2023
10.26434/chemrxiv-2023-v464k
 
Category: Materials Chemistry
,
Working Paper
, Title:

Targeted Photodynamic Therapy: Gluconamide-Modified Cellulose Nanocrystals as Efficient Photosensitizer Delivery Platforms Against Gram-Negative Bacteria

, Authors: Ruth Prieto-Montero, Maite Tejón, Andrea Albaya, Teresa Arbeloa, Jose Luis Chiara, Mónica L. Fanárraga, VIRGINIA MARTINEZ-MARTINEZ
Version undefined posted 04 December 2023
Posted
Dec 04, 2023
10.26434/chemrxiv-2023-2jx24
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Proof of Principle for Enhanced Resolution Multi-Pass Methods for the Astral Analyzer

, Authors: Hamish Stewart, Dmitry Grinfeld, Bernd Hagedorn, Robert Ostermann, Alexander Makarov, Christian Hock
Version undefined posted 04 December 2023
Posted
Dec 04, 2023
10.26434/chemrxiv-2023-bkdnm
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Structure Prediction from Melanin Spectra amidst Dynamical Heterogeneity

, Authors: Arpan Choudhury, Raghunathan Ramakrishnan, Debashree Ghosh
Version undefined posted 04 December 2023
Posted
Dec 04, 2023
10.26434/chemrxiv-2023-tpw0p-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Automatic extraction of FAIR data from publications using LLM

, Authors: Luc Patiny, Guillaume Godin
Version undefined posted 04 December 2023
Posted
Dec 04, 2023
10.26434/chemrxiv-2023-05v1b-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Highly modified cephalotane-type diterpenoids from Cephalotaxus fortunei var. alpina and C. sinensis

, Authors: Zhan-Peng Ge, Jin-Biao Xu, Peng Zhao, Mai Xiang, Yu Zhou, Ze-Min Lin, Jian-Ping Zuo, Jin-Xin Zhao, Jian-Min Yue
Version undefined posted 04 December 2023
Posted
Dec 04, 2023
10.26434/chemrxiv-2023-8v6dr-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Relation between double layer structure, capacitance and surface tension in electrowetting of graphene and aqueous electrolytes

, Authors: Zixuan Wei, Joshua Elliott, Athanasios Papaderakis, Robert Dryfe, Paola Carbone
Version undefined posted 04 December 2023
Posted
Dec 04, 2023
10.26434/chemrxiv-2023-l6l27-v2
 
Category: Materials Science
,
Working Paper
, Title:

What We Can Learn from Watermelon Skin for the Design of Artificial Ion-Transport Membranes

, Authors: Liu Qinglu, Tang Tang, Tian Ziyu, Ding Shiwen, Wang Linqin, Chen Dexin, Wang Zhiwei, Zheng Wentao, Lee husileng, Lu Xingyu, Miao Xiaohe, Liu Lin, Licheng Sun
Version undefined posted 04 December 2023
Posted
Dec 04, 2023
10.26434/chemrxiv-2023-3lx6x
 
Category: Catalysis
,
Working Paper
, Title:

Tandem Manganese Catalysis for the Chemo-, Regio-, and Stereoselective Hydroboration of Terminal Alkynes: In Situ Precatalyst Activation as a Key to Enhanced Chemoselectivity

, Authors: Victor Duran Arroyo, Rebeca Arevalo
Version undefined posted 04 December 2023
Posted
Dec 04, 2023
10.26434/chemrxiv-2023-q4blz
 
Category: Materials Chemistry
,
Working Paper
, Title:

Tuning Enantioselective Drug Adsorption in Isoreticular Homochiral Metal-Peptide Frameworks through Proximity Pore Interactions

, Authors: James Ho, Ankit Yadav, Andrzej Gładysiak, Andrew Carpenter, Anjali Verma, Matthew Cranswick, Adrian Henle, Mas Subramanian, Joe Baio, Kyriakos Stylianou
Version undefined posted 04 December 2023
Posted
Dec 04, 2023
10.26434/chemrxiv-2023-9b9hj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Visible-Light-Induced Exciton Dynamics and Trans-to-Cis Isomerization in Azobenzene Aggregates: Insights from Surface Hopping / Semiempirical Configuration Interaction Molecular Dynamics Simulations

, Authors: Evgenii Titov
Version undefined posted 04 December 2023
Posted
Dec 04, 2023
10.26434/chemrxiv-2023-4qzh8
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and properties of allylic, benzylic, propargylic and allenylic oxonium ions

, Authors: Hau Sun Sam Chan, Yingzi Li, Jack L. Sutro, Daniel S. Brown, Robert S. Paton, Jonathan W. Burton
Version undefined posted 04 December 2023
Posted
Dec 04, 2023
10.26434/chemrxiv-2023-d2wdr
 
Category: Organic Chemistry
,
Working Paper
, Title:

Bicyclo[2.2.0]hexene (BCH): A Multimodal Mechanophore with Force-Governed Chemoselectivity

, Authors: Shihao Ding, Wenkai Wang, Anne Germann, Yiting Wei, Tianyi Du, Jan Meisner, Rong Zhu, Yun Liu
Version undefined posted 04 December 2023
Posted
Dec 04, 2023
10.26434/chemrxiv-2023-lx3q4
 
Category: Catalysis
,
Working Paper
, Title:

Mechanism Reveals a Novel Site for Allosteric Inhibition of Carcinogenic Activity of Human 3-Phosphoglycerate Dehydrogenase

, Authors: Ankita Tripathi, Qinghua Liao, Kshatresh Dubey
Version undefined posted 04 December 2023
Posted
Dec 04, 2023
10.26434/chemrxiv-2023-r8947
 
Category: Nanoscience
,
Working Paper
, Title:

Shape-persistent ladder molecules exhibit nanogap-independent conductance in single-molecule junctions

, Authors: Xiaolin Liu, Hao Yang, Hassan Harb, Rajarshi Samajdar, Toby J. Woods, Oliver Lin, Qian Chen, Adolfo I. B. Romo, Joaquín Rodríguez-López, Rajeev S. Assary, Jeffrey S. Moore, Charles M. Schroeder
Version undefined posted 04 December 2023
Posted
Dec 04, 2023
10.26434/chemrxiv-2023-29v0h
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The retaining Pse5Ac7Ac pseudaminyltransferase KpsS1 defines a new glycosyltransferase family (GTXXX)

, Authors: Abigail Walklett, Emily Flack, Harriet Chidwick, Natasha Hatton, Tessa Keenan, Darshita Budhadev, Julia Walton, Gavin Thomas, Martin Fascione
Version undefined posted 04 December 2023
Posted
Dec 04, 2023
10.26434/chemrxiv-2023-zvtfb
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Adapting cryogenic correlative light and electron microscopy (cryo-CLEM) for food oxidation studies

, Authors: Suyeon Yang, Machi Takeuchi, Rick Joosten, John van Duynhoven, Heiner Friedrich, Johannes Hohlbein
Version undefined posted 05 December 2023
Posted
Dec 05, 2023
10.26434/chemrxiv-2023-9hr4j
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Permanent electric dipole moment of diatomic molecules using relativistic extended-coupled-cluster method

, Authors: Haimyapriya Buragohain, Kaushik Talukdar, Malaya K. Nayak
Version undefined posted 05 December 2023
Posted
Dec 05, 2023
10.26434/chemrxiv-2023-dmd4w
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

QupKake: Integrating Machine Learning and Quantum Chemistry for micro-pKa Predictions

, Authors: Omri Abarbanel, Geoffrey Hutchison
Version undefined posted 05 December 2023
Posted
Dec 05, 2023
10.26434/chemrxiv-2023-gxplb
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Unexpected Photo-driven Linker-to-Node Hole Transfer in a Zirconium-Based Metal–Organic Framework

, Authors: Boris Kramar, Anna Bondarenko, Benjamin Diroll, Xiaodan Wang, Kirk Schanze, Lin Chen, Roel Tempelaar, Joseph Hupp
Version undefined posted 05 December 2023
Posted
Dec 05, 2023
10.26434/chemrxiv-2023-9mxxc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine learning assisted hit prioritization for high throughput screening in drug discovery

, Authors: Davide Boldini, Lukas Friedrich, Daniel Kuhn, Stephan Sieber
Version undefined posted 05 December 2023
Posted
Dec 05, 2023
10.26434/chemrxiv-2023-zrgkp
 
Category: Nanoscience
,
Working Paper
, Title:

Dissolution heterogeneity observed in anisotropic ruthenium dioxide nanocrystals via liquid-phase transmission electron microscopy

, Authors: S. Avery Vigil, Ivan A. Moreno-Hernandez
Version undefined posted 05 December 2023
Posted
Dec 05, 2023
10.26434/chemrxiv-2023-3fj7g
 
Category: Materials Science
,
Working Paper
, Title:

Beyond the Meso-/Macroporous boundary: Extending Capillary Condensation-based Pore Size Characterization in Thin Films Through Tailored Adsorptives

, Authors: Máté Füredi, Cristina Vicente Manzano, András Marton, Bálint Fodor, Alberto Alvarez-Fernandez, Stefan Guldin
Version undefined posted 05 December 2023
Posted
Dec 05, 2023
10.26434/chemrxiv-2023-nc2rz
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Captopril molecules exhibit significant inhibitory effect for peroxidase-like nitrogendoped carbon dots

, Authors: Saeed Reza Hormozi Jangi
Version undefined posted 05 December 2023
Posted
Dec 05, 2023
10.26434/chemrxiv-2023-5x92l
 
Category: Energy
,
Working Paper
, Title:

Sodium Energy Storage-Key Clean Energy for the Future World

, Authors: Dazhi Tan, Tongtong Chen, Wenjie Fan
Version undefined posted 05 December 2023
Posted
Dec 05, 2023
10.26434/chemrxiv-2023-j3zfh-v3
 
Category: Materials Science
,
Working Paper
, Title:

Negative swelling hydrogel enabled by osmotic pressure induced dehydration

, Authors: Zhi Zhao, Xuan Yao, Xiaotong Zheng, Yurong Li, Haibin Wang, Xuemei Liu, Tielong Han, Xiaoyan Song
Version undefined posted 05 December 2023
Posted
Dec 05, 2023
10.26434/chemrxiv-2023-gmjjr
 
Category: Physical Chemistry
,
Working Paper
, Title:

Overlay databank unlocks data-driven analyses of biomolecules for all

, Authors: Anne Kiirikki, Hanne Antila, Lara Bort, Pavel Buslaev, Favela Fernando, Tiago Mendes Ferreira, Patrick Fuchs, Rebeca Garcia-Fandino, Ivan Gushchin, Batuhan Kav, Norbert Kučerka, Patrik Kula, Milla Kurki, Alexander Kuzmin, Anusha Lalitha, Fabio Lolicato, Jesper Madsen, Markus Miettinen, Cedric Mingham, Luca Monticelli, Ricky Nencini, Alexey Nesterenko, Thomas Piggot, Angel Pineiro, Nathalie Reuter, Suman Samantray, Fabian Suarez-Leston, Reza Talandashti, Samuli Ollila
Version undefined posted 05 December 2023
Posted
Dec 05, 2023
10.26434/chemrxiv-2023-jrpwm-v3
 
Category: Catalysis
,
Working Paper
, Title:

The Dynamic Catalytic Activity of Phosphorus-containing Catalysts

, Authors: Han Chen, Jason Gulbinski, Sheetal Jain, Tarnuma Tabassum, Choongsze Lee, Matheus Dorneles de Mello, Nicholas Marcella, Paul Northrup, Anatoly Frenkel, Anibal Boscoboinik, Songi Han, Susannah Scott, Michael Tsapatsis, Wei Fan, Omar Abdelrahman
Version undefined posted 05 December 2023
Posted
Dec 05, 2023
10.26434/chemrxiv-2023-g8cb5-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Charge-Dependent Crossover in Aqueous Organic Redox Flow Batteries Revealed Using On-Line NMR Spectroscopy

, Authors: Emma J. Latchem, Thomas Kress, Peter A. A. Klusener, R. Vasant Kumar, Alexander C. Forse
Version undefined posted 05 December 2023
Posted
Dec 05, 2023
10.26434/chemrxiv-2023-j0lc6-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Prebiotic Access to Enantioenriched Amino Acids via Peptide-Mediated Transamination Reactions

, Authors: Jinhan Yu, Andrea daru, Min Deng, Donna Blackmond
Version undefined posted 05 December 2023
Posted
Dec 05, 2023
10.26434/chemrxiv-2023-8qlmv
 
Category: Physical Chemistry
,
Working Paper
, Title:

Revisiting IR spectra of H2S in argon matrix: Identification and assignment of monomer to tetramer

, Authors: Monu Morwal, Binod Oram, Biman Bandyopadhyay
Version undefined posted 05 December 2023
Posted
Dec 05, 2023
10.26434/chemrxiv-2023-4tq1q
 
Category: Catalysis
,
Working Paper
, Title:

Deciphering the Role of Internal Donors in Shaping Heterogeneous Ziegler-Natta Catalysts Based on Non-Empirical Structural Determination

, Authors: João Marcos da Silveira, Hiroki Chikuma, Gentoku Takasao, Toru Wada, Patchanee Chammingkwan, Toshiaki Taniike
Version undefined posted 05 December 2023
Posted
Dec 05, 2023
10.26434/chemrxiv-2023-mrrgq
 
Category: Organic Chemistry
,
Working Paper
, Title:

Second Generation Catalytic Enantioselective Nucleophilic Desymmetrization at P(V): Improved Generality, Efficiency and Modularity

, Authors: Michele Formica, Branislav Ferko, Thomas Marsh, Timothy A. Davidson, Ken Yamazaki, Darren J. Dixon
Version undefined posted 05 December 2023
Posted
Dec 05, 2023
10.26434/chemrxiv-2023-0g0br
 
Category: Materials Chemistry
,
Review
, Title:

Bioorthogonal Chemistry of Polyoxometalates – Challenges and Prospects

, Authors: Stanislav K. Petrovskii, Elena V. Grachova, Kirill Yu. Monakhov
Version undefined posted 05 December 2023
Posted
Dec 05, 2023
10.26434/chemrxiv-2023-9xsq2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Unique strategy for probing in-situ NO for screening the neuroinflammatory phenotypes against SARS-CoV-2 RNA in phagocytotic microglia

, Authors: Subrata Munan, Abir Mondal, Shailja Singh, Soumya Pati, Animesh Samanta
Version undefined posted 05 December 2023
Posted
Dec 05, 2023
10.26434/chemrxiv-2023-vk4f4
 
Category: Nanoscience
,
Working Paper
, Title:

A nanomedicine approach to targeting cuproplasia in cancer: Labile copper sequestration using polydopamine nanoparticles blocks tumor growth in vivo through altering metabolism and redox homeostasis.

, Authors: Javier Bonet Aletá, Miguel Encinas-Giménez, Miku Oi, Aidan T. Pezacki, Victor Sebastián, Alba de Martino, Ana Martín-Pardillos, Pilar Martin-Duque, José L. Hueso, Christopher J. Chang, Jesús Santamaría
Version undefined posted 05 December 2023
Posted
Dec 05, 2023
10.26434/chemrxiv-2023-3cvfd
 
Category: Catalysis
,
Working Paper
, Title:

Copper/BINOL-Catalyzed Enantioselective C-H Functionalization towards Planar Chiral Ferrocenes Under Mild Conditions

, Authors: Zhuo-Zhuo Zhang, Qi-Jun Yao, Gang Zhou, Qiang Yue, Bing-Feng Shi
Version undefined posted 06 December 2023
Posted
Dec 06, 2023
10.26434/chemrxiv-2023-n1wv0
 
Category: Nanoscience
,
Working Paper
, Title:

Direct Synthesis of CuPd Icosahedra Supercrystals studied by in situ X-ray Scattering

, Authors: Davide Derelli, Kilian Frank, Lukas Grote, Federica Mancini, Ann-Christin Dippel, Olof Gutowski, Bert Nickel, Dorota Koziej
Version undefined posted 06 December 2023
Posted
Dec 06, 2023
10.26434/chemrxiv-2023-shx8j
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular mechanisms of phosphoester bond formation in abiotic conditions with reactive neural network potentials

, Authors: Zakarya Benayad, Rolf David, Guillaume Stirnemann
Version undefined posted 06 December 2023
Posted
Dec 06, 2023
10.26434/chemrxiv-2023-8c1mt
 
Category: Catalysis
,
Working Paper
, Title:

Lightening Copper: Unleashing Radical Reactivity of Diazo Arylidene Succinimides to Enable One Step Synthesis of PMDI Core

, Authors: Kajal B. Meher, Debasish Laha, Pankaj D. Dharpure, Dr. Ramakrishna G. Bhat
Version undefined posted 06 December 2023
Posted
Dec 06, 2023
10.26434/chemrxiv-2023-5jd6t
 
Category: Polymer Science
,
Working Paper
, Title:

2,2´-Tethered Binaphthyl-Embedded One-Handed Helical Ladder Polymers: Impact of the Tether Length on Helical Geometry and Chiroptical Property

, Authors: Tomoyuki Ikai, Namiki Mishima, Takehiro Matsumoto, Sayaka Miyoshi, Kosuke Oki, Eiji Yashima
Version undefined posted 06 December 2023
Posted
Dec 06, 2023
10.26434/chemrxiv-2023-5jd8t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Scikit-Mol brings cheminformatics to Scikit-Learn

, Authors: Esben Jannik Bjerrum, Rafał Adam Bachorz, Adrien Bitton, Oh-hyeon Choung, Ya Chen, Carmen Esposito, Son Viet Ha, Andreas Poehlmann
Version undefined posted 06 December 2023
Posted
Dec 06, 2023
10.26434/chemrxiv-2023-fzqwd
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Race to the bottom: Bayesian optimisation for chemical problems

, Authors: Yifan Wu, Aron Walsh, Alex Ganose
Version undefined posted 06 December 2023
Posted
Dec 06, 2023
10.26434/chemrxiv-2023-l8sms
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure-Guided Investigation of Fungal Adenylation Domain Substrate Selectivity

, Authors: Stephanie Heard, Jaclyn Winter
Version undefined posted 06 December 2023
Posted
Dec 06, 2023
10.26434/chemrxiv-2023-c24qz
 
Category: Polymer Science
,
Working Paper
, Title:

High glass transition catalyst-free fire-retardant polybenzoxazine vitrimer through solventless one-pot method

, Authors: Festus Ifeanyi Anagwu, Alex A. Skordos
Version undefined posted 06 December 2023
Posted
Dec 06, 2023
10.26434/chemrxiv-2023-c4dgb
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Hyperpolarizing Small Molecules using Parahydrogen-Induced Polarization and Solid-State Spin Diffusion

, Authors: Martin Gierse, Laurynas Dagys, Michael Keim, Sebastian Lucas, Felix Josten, Martin B. Plenio, Ilai Schwartz, Stephan Knecht, James Eills
Version undefined posted 06 December 2023
Posted
Dec 06, 2023
10.26434/chemrxiv-2023-dhw2t
 
Category: Nanoscience
,
Working Paper
, Title:

Ultrafast Charge Transfer Cascade in a Mixed-Dimensionality Nanoscale Trilayer

, Authors: Alexis R. Myers, Zhaodong Li, Melissa Gish, Justin Earley, Justin Johnson, M. Alejandra Hermosilla-Palacios, Jeffrey Blackburn
Version undefined posted 06 December 2023
Posted
Dec 06, 2023
10.26434/chemrxiv-2023-g8x1b
 
Category: Materials Chemistry
,
Working Paper
, Title:

An integrated ROS booster: Hydrogen sulfide-donating nanoclusters designed for multi-mode breast cancer treatment

, Authors: Zixin Wang, Yuxuan Ge, Jiaqi Liu, Peiyunfeng Shi, Ruiyang Xue, Bin Hao, Yin Wang
Version undefined posted 06 December 2023
Posted
Dec 06, 2023
10.26434/chemrxiv-2023-n7t0x
 
Category: Organic Chemistry
,
Working Paper
, Title:

Water-Soluble Self-Assembled Molecular Cage and Two-Dimensional Framework through Flexibility Adjustment of the Precursors

, Authors: Hui Fang, Hui Liu, Hui Wang, Wenqi Qiu, Xu Jia, Xin Zhao, Ruyi Sun, Yingjie Zhao
Version undefined posted 06 December 2023
Posted
Dec 06, 2023
10.26434/chemrxiv-2023-vhv10
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Droplet size dependency and spatial heterogeneity of lipid oxidation in whey protein isolate-stabilized emulsions

, Authors: Suyeon Yang, Sten ten Klooster, Khoa Nguyen, Marie Hennebelle, Claire Berton-Carabin, Karin Schroën, John van Duynhoven, Johannes Hohlbein
Version undefined posted 06 December 2023
Posted
Dec 06, 2023
10.26434/chemrxiv-2023-qxn0j-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Chemprop: A Machine Learning Package for Chemical Property Prediction

, Authors: Esther Heid, Kevin P. Greenman, Yunsie Chung, Shih-Cheng Li, David E. Graff, Florence H. Vermeire, Haoyang Wu, William H. Green, Charles J. McGill
Version undefined posted 06 December 2023
Posted
Dec 06, 2023
10.26434/chemrxiv-2023-3zcfl-v3
 
Category: Catalysis
,
Working Paper
, Title:

Continuous Direct Mechanocatalytic Suzuki-Miyaura Coupling via Twin-Screw Extrusion

, Authors: Viviene Chantrain, Tilo Rensch, Wilm Pickhardt, Sven Graetz, Lars Borchardt
Version undefined posted 06 December 2023
Posted
Dec 06, 2023
10.26434/chemrxiv-2023-brkl9
 
Category: Catalysis
,
Working Paper
, Title:

Redox-Neutral Multicatalytic Cerium Photoredox-Enabled Cleavage of O–H Bearing Substrates

, Authors: Louis Barriault, Avery Morris
Version undefined posted 06 December 2023
Posted
Dec 06, 2023
10.26434/chemrxiv-2023-dw3w5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Repurposing Drugs: Unraveling Anti-Cancer Interactions with the Kinase Domain of Human HER2

, Authors: Arslan Hameed
Version undefined posted 06 December 2023
Posted
Dec 06, 2023
10.26434/chemrxiv-2023-8r6g7
 
Category: Analytical Chemistry
,
Working Paper
, Title:

EC-QCL IR spectroscopy for the analysis of protein unfolding served with a topping of MCR-ALS or MCR-ALS-PLSR for the baseline-intolerant

, Authors: Shilpa Vijayakumar, Andreas Schwaighofer, Georg Ramer, Bernhard Lendl
Version undefined posted 06 December 2023
Posted
Dec 06, 2023
10.26434/chemrxiv-2023-47dzb
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Identification of Heavily Glycated Proteoforms by Hydrophilic-Interaction Liquid Chromatography and Native Size-Exclusion Chromatography – High-Resolution Mass Spectrometry

, Authors: Ziran Zhai, Peter J. Schoenmakers, Andrea F.G. Gargano
Version undefined posted 06 December 2023
Posted
Dec 06, 2023
10.26434/chemrxiv-2023-rv9hs
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Zero-field splitting tensor of the triplet excited states of aromatic molecules: A valence full-π complete active space self-consistent field study

, Authors: Katsuki Miyokawa, Yuki Kurashige
Version undefined posted 06 December 2023
Posted
Dec 06, 2023
10.26434/chemrxiv-2023-rs2xc-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

4-Pyridyl perfluoroalkyl sulfide as a practical nucleophilic perfluoroalkylation reagent

, Authors: Fei-Yu Zhou, Lei Jiao
Version undefined posted 06 December 2023
Posted
Dec 06, 2023
10.26434/chemrxiv-2023-l3lhp
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Robust Mechanism Discovery with Atom Conserving Chemical Reaction Neural Networks

, Authors: Felix Döppel, Martin Votsmeier
Version undefined posted 06 December 2023
Posted
Dec 06, 2023
10.26434/chemrxiv-2023-1r389
 
Category: Organic Chemistry
,
Working Paper
, Title:

Atroposelective Synthesis of Axially Chiral Thiourea and Imides by NHC-Catalyzed Desymmetrizative Amidation

, Authors: Yingtao Wu, Guangfan Zheng, Jiaqiong Sun, Qian Zhang
Version undefined posted 06 December 2023
Posted
Dec 06, 2023
10.26434/chemrxiv-2023-t74m3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Extending the range of distances accessible by 19F electron-nuclear double resonance in proteins using high-spin Gd(III) labels

, Authors: Alexey Bogdanov, Veronica Frydman, Manas Seal, Leonid Rapatskiy, Alexander Schnegg, Wenkai Zhu, Angela M. Gronenborn, Daniella Goldfarb
Version undefined posted 06 December 2023
Posted
Dec 06, 2023
10.26434/chemrxiv-2023-hg5zc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

On the performance of second-order approximate coupled-cluster singles and doubles methods for non-valence anions

, Authors: Garrette Pauley Paran, Cansu Utku, Thomas Jagau
Version undefined posted 06 December 2023
Posted
Dec 06, 2023
10.26434/chemrxiv-2023-xmxs6
 
Category: Materials Chemistry
,
Working Paper
, Title:

Visible Organic Thermoluminescence above Room Temperature in Small Molecule Crystals

, Authors: Yunsheng Wang, Jie Yang, Liwei Wang, Aisen Li, Yalei Cao, Xiaoze Wang, Manman Fang, Qiushui Chen, Huang-Hao Yang, Zhen Li
Version undefined posted 06 December 2023
Posted
Dec 06, 2023
10.26434/chemrxiv-2023-124lf
 
Category: Catalysis
,
Working Paper
, Title:

Electrocatalytic Formate Oxidation by Cobalt-Phosphine Complexes

, Authors: Sriram Katipamula, Andrew W. Cook, Isabella Niedzwiecki, Thomas J. Emge, Kate M. Waldie
Version undefined posted 06 December 2023
Posted
Dec 06, 2023
10.26434/chemrxiv-2023-tfn6t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-based Potentials

, Authors: Frédéric Célerse, Matthew Wodrich, Sergi Vela, Simone Gallarati, Raimon Fabregat, Veronika Juraskova, Clémence Corminboeuf
Version undefined posted 06 December 2023
Posted
Dec 06, 2023
10.26434/chemrxiv-2023-kslds
 
Category: Catalysis
,
Working Paper
, Title:

Direct Synthesis of Partially Ethoxylated Branched Polyethylenimine from Ethanolamine

, Authors: Claire Brodie, Alister Goodfellow, Aniekan Owen, Michael Bühl, Amit Kumar
Version undefined posted 06 December 2023
Posted
Dec 06, 2023
10.26434/chemrxiv-2023-m16q0
 
Category: Organic Chemistry
,
Working Paper
, Title:

Purely axial-chiral amine-base Bronsted-acid organocatalyst prototypes

, Authors: Philipp Honegger, Michael Abraham
Version undefined posted 06 December 2023
Posted
Dec 06, 2023
10.26434/chemrxiv-2023-rt3xv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Non-equilibrium Trajectory Sampling (NETS) method for generating free-energy landscapes and steady-state distributions

, Authors: Akwasi Nana Prempeh Ansah-Antwi, Pedro H. Amorim Valenca, Mohsen Farshad, Jonathan K. Whitmer
Version undefined posted 06 December 2023
Posted
Dec 06, 2023
10.26434/chemrxiv-2023-n1r3c
 
Category: Physical Chemistry
,
Working Paper
, Title:

Experimental Two-Dimensional Infrared Spectra of Methyl Thiocyanate in Water and Organic Solvents

, Authors: Joseph Shirley, Carlos Baiz
Version undefined posted 06 December 2023
Posted
Dec 06, 2023
10.26434/chemrxiv-2023-n98h4
 
Category: Analytical Chemistry
,
Working Paper
, Title:

High throughput identification of carbonyl compounds in natural organic matter by directional derivatization combined with ultra-high resolution mass spectrometry

, Authors: Shiyang Yu, Shanshan Tang, Jitao Lv, Feifei Li, Zichun Huang, Lixia Zhao, Dong Cao, Yawei Wang
Version undefined posted 07 December 2023
Posted
Dec 07, 2023
10.26434/chemrxiv-2023-fkkp8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine learning force field ranking of candidate solid electrolyte interphase structures in Li-ion batteries

, Authors: James Stevenson, Garvit Agarwal, Leif Jacobson
Version undefined posted 07 December 2023
Posted
Dec 07, 2023
10.26434/chemrxiv-2023-gwnl8
 
Category: Organic Chemistry
,
Working Paper
, Title:

Phytosulfokine Peptide Library: Chemical Synthesis and Biological Evaluation on Protoplast Regeneration

, Authors: Jasper van de Sande, Dieuwertje Streefkerk, Richard Immink, Martijn Fiers, Bauke Albada
Version undefined posted 07 December 2023
Posted
Dec 07, 2023
10.26434/chemrxiv-2023-80b5h
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Implementing Protein-Polarized Ligand Charges into Relative Protein Ligand Binding Affinities Calculations

, Authors: Suliman Adam, Itamar Kass, Dana Krepel Zussman, Gal Masarati, Dorit Shemesh, Avital Sharir-Ivry
Version undefined posted 07 December 2023
Posted
Dec 07, 2023
10.26434/chemrxiv-2023-h0s0k-v2
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic transfer hydrogenolysis of switchgrass lignin with ethanol using spinel-type mixed-metal oxide catalysts affords control of the oxidation state of isolated aromatic products

, Authors: James Godwin, Jonah Babusci, Nichole Wonderling, Jeffrey Shallenberger, Kendhl Seabright, David Harper, Stephen Chmely
Version undefined posted 07 December 2023
Posted
Dec 07, 2023
10.26434/chemrxiv-2023-qdbkr-v4
 
Category: Physical Chemistry
,
Working Paper
, Title:

The variation of surface propensity of halides with droplet size and temperature; The planar interface limit

, Authors: Victor Kwan, Styliani Consta, Shahrazad Malek
Version undefined posted 07 December 2023
Posted
Dec 07, 2023
10.26434/chemrxiv-2023-6l167-v4
 
Category: Catalysis
,
Working Paper
, Title:

High conversion of methane to methyl ester at 298 K

, Authors: Lai Xu, Chong Mei, Mengdi Zhao, Wenjun Lu
Version undefined posted 07 December 2023
Posted
Dec 07, 2023
10.26434/chemrxiv-2023-hhfx1-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Three-Component Friedel–Crafts Alkenylation of Arenes and Heteroarenes with Ynamides and Iodine(III) Electrophile

, Authors: Jun Kikuchi, Toya Nagata, Shingo Ito, Naohiko Yoshikai
Version undefined posted 07 December 2023
Posted
Dec 07, 2023
10.26434/chemrxiv-2023-k3sth-v2
 
Category: Materials Science
,
Working Paper
, Title:

Cationic and Oxygen Defects Modulation for Tailoring Bandgap and Room Temperature Ferromagnetism of CuO via Multiple d-Block Cations

, Authors: Md Shafayatul Islam, Koushik Roy Chowdhury, Sheikh Manjura Hoque, Ahmed Sharif
Version undefined posted 07 December 2023
Posted
Dec 07, 2023
10.26434/chemrxiv-2023-xp6mg
 
Category: Materials Science
,
Working Paper
, Title:

Superior Cyclic Stability and Capacitive Performance of Cation and Water Molecules Pre-intercalated δ-MnO2/h-WO3 Nanostructure as Supercapacitor Electrode

, Authors: Md Shafayatul Islam, Sheikh Manjura Hoque, Mizanur Rahaman, Muhammad Rakibul Islam, Ahmad Irfan, Ahmed Sharif
Version undefined posted 07 December 2023
Posted
Dec 07, 2023
10.26434/chemrxiv-2023-f01l2
 
Category: Catalysis
,
Working Paper
, Title:

A Multitasking Photoredox-Catalysis for Stereoselective C‒N Bond Formation

, Authors: Biprajit Paul, Surajit Das, Indranil Chatterjee
Version undefined posted 07 December 2023
Posted
Dec 07, 2023
10.26434/chemrxiv-2023-1h2w8
 
Category: Materials Chemistry
,
Working Paper
, Title:

Efficient Orange Organic Light-Emitting Diodes Employing a Central Aniline Bridged Multiresonant Thermally Activated Delayed Fluorescence Emitter

, Authors: Sen Wu, Ya-nan Hu, Jingxiang Wang, Dianming Sun, Kai Wang, Xiao-Hong Zhang, Eli Zysman-Colman
Version undefined posted 07 December 2023
Posted
Dec 07, 2023
10.26434/chemrxiv-2023-wk0nc
 
Category: Chemical Education
,
Working Paper
, Title:

Solving secular equations for molecular motors within the Hückel approximation using Python

, Authors: Jurn Heinen
Version undefined posted 07 December 2023
Posted
Dec 07, 2023
10.26434/chemrxiv-2023-gf0zv
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Investigating Polypharmacology Through Targeting Known Human Neutrophil Elastase Inhibitors to Proteinase 3

, Authors: Parveen Gartan, Fahimeh Khorsand, Pushpak Mizar, Juha Ilmari Vahokovski, Luis F Cervantes, Bengt Erik Haug, Ruth Brenk, Charles L. Brooks, Nathalie Reuter
Version undefined posted 07 December 2023
Posted
Dec 07, 2023
10.26434/chemrxiv-2023-f32t3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Two-Dimensional Electronic Spectroscopy Resolves Relative Excited State Displacements

, Authors: Giovanni Bressan, Dale Green, Garth A. Jones, Ismael A. Heisler, Stephen R. Meech
Version undefined posted 07 December 2023
Posted
Dec 07, 2023
10.26434/chemrxiv-2023-bchcm
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Repurposing Quantum Chemical Descriptor Datasets for on-the-Fly Generation of Informative Reaction Representations: Application to Hydrogen Atom Transfer Reactions

, Authors: Javier Alfonso-Ramos, Rebecca Neeser, Thijs Stuyver
Version undefined posted 07 December 2023
Posted
Dec 07, 2023
10.26434/chemrxiv-2023-2n281
 
Category: Nanoscience
,
Working Paper
, Title:

Synthesis and Single Crystal X-ray Diffraction Structure of an Indium Arsenide Nanocluster

, Authors: Soren Sandeno, Sebastian Krajewski, Ryan Beck, Werner Kaminsky, Xiaosong Li, Brandi Cossairt
Version undefined posted 07 December 2023
Posted
Dec 07, 2023
10.26434/chemrxiv-2023-21scg
 
Category: Materials Science
,
Working Paper
, Title:

Condensed Layer Deposition of Nanoscopic TiO2 Overlayers on High Surface Area Electrocatalysts

, Authors: Daniela V. Fraga Alvarez, Zhexi Lin, Zixiao Shi, Amanda F. Baxter, Emily D. Wang, Dhruti Kuvar, Nafis Mahmud, Muftah H. El‐Naas, Héctor D. Abruña, David A. Muller, Daniel Esposito
Version undefined posted 07 December 2023
Posted
Dec 07, 2023
10.26434/chemrxiv-2023-3v2zv
 
Category: Catalysis
,
Working Paper
, Title:

Migration of Zeolite-Encapsulated Subnanometre Platinum Clusters via Reactive Neural Network Potentials

, Authors: Christopher Heard, Lukáš Grajciar, Andreas Erlebach
Version undefined posted 07 December 2023
Posted
Dec 07, 2023
10.26434/chemrxiv-2023-9g3fn
 
Category: Energy
,
Working Paper
, Title:

Quantifying Electrochemical Degradation in Single-crystalline LiNi0.8Mn0.1Co0.1O2–Graphite pouch cells through Operando X-ray and Post-mortem Investigations

, Authors: Ashok S. Menon, Nickil Shah, James A. Gott, Eleni Fiamegkou, Matthew J. W. Ogley, Galo J. Paez Fajardo, Naoum Vaenas, Ieuan Ellis, Nishitha Ravichandran, Peter Cloetens, Dmitry Karpov, Jay Warnett, Paul Malliband, David Walker, Geoff West, Melanie Loveridge, Louis Piper
Version undefined posted 07 December 2023
Posted
Dec 07, 2023
10.26434/chemrxiv-2023-zs9kp-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Transient intermediate in the formation of an amorphous metal–organic framework

, Authors: Adam Sapnik, Michael Thorne, Celia Castillo-Blas, Luke Keenan, Timothy Johnson, Thomas Bennett
Version undefined posted 07 December 2023
Posted
Dec 07, 2023
10.26434/chemrxiv-2023-h8h99
 
Category: Organic Chemistry
,
Working Paper
, Title:

Mechanochemical-Assisted Decarboxylative Sulfonylation of α,β-Unsaturated Carboxylic Acids with Sodium Sulfinate Salts

, Authors: Anuj Sharma, Barakha Saxena, Roshan Patel, Shruti Sharma
Version undefined posted 07 December 2023
Posted
Dec 07, 2023
10.26434/chemrxiv-2023-25lkq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Artificial Intelligence-Based Molecular Property Prediction of Photosensitizing Effects of Drugs

, Authors: Amun Georg Hofmann, Asan Agibetov
Version undefined posted 07 December 2023
Posted
Dec 07, 2023
10.26434/chemrxiv-2023-1zzc8
 
Category: Organic Chemistry
,
Working Paper
, Title:

Watching a Full Photocatalytic Cycle by Electron Paramagnetic Resonance

, Authors: Jian-Qing Qi, Weiqun Suo, Jing Liu, Songtao Sun, Lei Jiao, Xingwei Guo
Version undefined posted 07 December 2023
Posted
Dec 07, 2023
10.26434/chemrxiv-2023-tbw7q
 
Category: Organic Chemistry
,
Working Paper
, Title:

How to build plasmon-driven molecular jackhammers that disassemble cell membranes and cytoskeletons in cancer

, Authors: Ciceron Ayala-Orozco, Gang Li, Bowen Li, Vardan Vardanyan, Anatoly Kolomeisky, James Tour
Version undefined posted 07 December 2023
Posted
Dec 07, 2023
10.26434/chemrxiv-2023-l3lcl
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Three-Center Tight-Binding together with Multipolar Auxiliary Functions

, Authors: Maxime Van den Bossche
Version undefined posted 07 December 2023
Posted
Dec 07, 2023
10.26434/chemrxiv-2023-v7ljv
 
Category: Organic Chemistry
,
Working Paper
, Title:

E-Selective Radical Difunctionalization of Unactivated Alkynes: Preparation of Functionalized Allyl Alcohols from Aliphatic Alkynes

, Authors: Jie Wang, Xinxin Wu, Zhu Cao, Xu Zhang, Xinxin Wang, Jie Li, Chen Zhu
Version undefined posted 07 December 2023
Posted
Dec 07, 2023
10.26434/chemrxiv-2023-6v70h
 
Category: Polymer Science
,
Working Paper
, Title:

Nested Non-covalent Interactions Expand the Functions of Supramolecular Polymer Networks

, Authors: David Lundberg, Christopher Brown, Eduard Bobylev, Nathan Oldenhuis, Yasmeen AlFaraj, Julia Zhao, Ilia Kevlishvili, Heather Kulik, Jeremiah Johnson
Version undefined posted 07 December 2023
Posted
Dec 07, 2023
10.26434/chemrxiv-2023-3knk5-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Mechanistic insights into the origins of selectivity in a Cu-catalyzed C–H amidation reaction

, Authors: Alistair J. Sterling, Nicodemo R. Ciccia, Yifan Guo, John F. Hartwig, Martin Head-Gordon
Version undefined posted 08 December 2023
Posted
Dec 08, 2023
10.26434/chemrxiv-2023-cn8g7
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations

, Authors: Jacob Wardzala, Daniel King, Lawal Ogunfowora, Brett Savoie, Laura Gagliardi
Version undefined posted 08 December 2023
Posted
Dec 08, 2023
10.26434/chemrxiv-2023-4rw6x
 
Category: Physical Chemistry
,
Working Paper
, Title:

Structure-Function Relationships in Pure Archaeal Bipolar Tetraether Lipids

, Authors: Ahanjit Bhattacharya, Isaac D. Falk, Frank R. Moss III, Thomas M. Weiss, Khoi N. Tran, Noah Z. Burns, Steven G. Boxer
Version undefined posted 08 December 2023
Posted
Dec 08, 2023
10.26434/chemrxiv-2023-05gjp
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Experimental design of blending samples to increase precision of 1H NMR urine metabolomics

, Authors: Anders Bay Nord, Helen Lindqvist, Millie Rådjursöga, Anna Winkvist, Göran Karlsson, Daniel Malmodin
Version undefined posted 08 December 2023
Posted
Dec 08, 2023
10.26434/chemrxiv-2023-8bmjg-v3
 
Category: Catalysis
,
Working Paper
, Title:

A theoretical study on the photocatalytic activity of g-C3N4/CoN4 for water splitting reaction

, Authors: Dhilshada V N, Aiswarya Chandran, Sabyasachi Sen, Mausumi Chattopadhyaya
Version undefined posted 08 December 2023
Posted
Dec 08, 2023
10.26434/chemrxiv-2023-0pcrx
 
Category: Catalysis
,
Working Paper
, Title:

A Bulky Imidodiphosphorimidate Brønsted Acid Enables Highly Enantioselective Prins-semipinacol Rearrangements

, Authors: Junshan Lai, Jolene Reid
Version undefined posted 08 December 2023
Posted
Dec 08, 2023
10.26434/chemrxiv-2023-w1s3m-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification of Lysosomotropism using Explainable Machine Learning and Morphological Profiling Cell Painting Data

, Authors: Aishvarya Tandon, Anna Santura, Axel Pahl, Herbert Waldmann, Paul Czodrowski
Version undefined posted 08 December 2023
Posted
Dec 08, 2023
10.26434/chemrxiv-2023-jzqkf-v2
 
Category: Catalysis
,
Working Paper
, Title:

The Mechanism of CO2 Electroreduction to Multi- carbon Products over Iron Phthalocyanine Single-Atom Catalyst

, Authors: Reza Khakpour, Kaveh Farshadfar, Si-Thanh Dong, Benedikt Lassalle-Kaiser, Kari Laasonen, Michael Busch
Version undefined posted 08 December 2023
Posted
Dec 08, 2023
10.26434/chemrxiv-2023-0hc00
 
Category: Physical Chemistry
,
Working Paper
, Title:

Direct Observation of Polaritonic Chemistry by Nuclear Magnetic Resonance Spectroscopy

, Authors: Thomas Ebbesen, Bianca Patrahau, Maciej Piejko, Robert Mayer, Cyril Antheaume, Thitiporn Sangchai, Giulio Ragazzon, Anjali Jayachandran, Eloise Devaux, Cyriaque Genet, Joseph Moran
Version undefined posted 08 December 2023
Posted
Dec 08, 2023
10.26434/chemrxiv-2023-349f5
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Real Shear Thickening Fluid (STF) Flow in Converging-Diverging Channels: Analytical and Lattice Boltzmann Study

, Authors: Garima Vishal, Ashish Garg, Jayati Sarkar, Sudip Kumar Pattanayek
Version undefined posted 08 December 2023
Posted
Dec 08, 2023
10.26434/chemrxiv-2023-3cjvq
 
Category: Materials Chemistry
,
Working Paper
, Title:

Stöber Method to Amorphous Metal Organic Frameworks

, Authors: Wei Zhang, Yanchen Liu, Henrik Jeppesen, Nicola Pinna
Version undefined posted 08 December 2023
Posted
Dec 08, 2023
10.26434/chemrxiv-2023-m7g7w
 
Category: Organic Chemistry
,
Working Paper
, Title:

The Catalytic Enantioselective [1,2]-Wittig Rearrangement of Allylic Ethers

, Authors: Tengfei Kang, Justin O'Yang, Kevin Kasten, Elliot Farrar, Samuel Allsop, Martin Juhl, David Cordes, Aidan McKay, Matthew Grayson, Andrew Smith
Version undefined posted 08 December 2023
Posted
Dec 08, 2023
10.26434/chemrxiv-2023-fz2fz-v2
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Subsystem Density-Functional Theory (Update)

, Authors: Christoph Jacob, Johannes Neugebauer
Version undefined posted 08 December 2023
Posted
Dec 08, 2023
10.26434/chemrxiv-2023-9xcpw-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

DSDPFlex: An Improved Flexible-Receptor Docking Method with GPU Acceleration

, Authors: Chengwei Dong, YuPeng Huang, Xiaohan Lin, Hong Zhang, Yi Qin Gao
Version undefined posted 08 December 2023
Posted
Dec 08, 2023
10.26434/chemrxiv-2023-bcw0g-v2
 
Category: Catalysis
,
Working Paper
, Title:

Electron Tug Effect in Ni Single Atoms for Carbon Dioxide Electroreduction over a Wide Potential Range

, Authors: Xu Han, Ting Zhang, Martí Biset-Peiró, Chaoyue Zhang, Ke Xiao, Pengfei Cao, Marc Heggen, Weiqiang Tang, Miquel Vega-Paredes, Alba Garzón-Manjón, Lirong Zheng, Rafal E. Dunin-Borkowski, Andreu Cabot, Kim Daasbjerg, Joan R. Morante, Jordi Arbiol
Version undefined posted 08 December 2023
Posted
Dec 08, 2023
10.26434/chemrxiv-2023-18c5k
 
Category: Organic Chemistry
,
Working Paper
, Title:

Green Light Promoted Iridium(III)/Copper(I)-Catalyzed Addition of Alkynes to Aziridinoquinoxalines Through the Intermediacy of Azomethine Ylides

, Authors: Oleksii Zhelavskyi, Seren Parikh, Richard Staples, Paul Zimmerman, Pavel Nagorny
Version undefined posted 08 December 2023
Posted
Dec 08, 2023
10.26434/chemrxiv-2023-qx7tc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Mechanism to Open Academic Chemistry to High-Throughput Virtual Screening

, Authors: Corentin Bedart, Grace Shimokura, Frederick G West, Tabitha E Wood, Robert A Batey, John J Irwin, Matthieu Schapira
Version undefined posted 08 December 2023
Posted
Dec 08, 2023
10.26434/chemrxiv-2023-jgbgv
 
Category: Organic Chemistry
,
Review
, Title:

Recent Advancement in Synthesis of Isothiocyanates

, Authors: Bumpei Maeda, Kei Murakami
Version undefined posted 08 December 2023
Posted
Dec 08, 2023
10.26434/chemrxiv-2023-7jhvg
 
Category: Materials Science
,
Review
, Title:

Ultrasound-guided Drug Delivery and Tissue Engineering

, Authors: Krizma Singh, Gayathri Ajith Chakkadath, Tarun Mateti, Likhith K., Fiona Concy Rodriguez, Goutam Thakur, Kunal Pal
Version undefined posted 08 December 2023
Posted
Dec 08, 2023
10.26434/chemrxiv-2023-tks89
 
Category: Materials Science
,
Working Paper
, Title:

Fluorosulfide La2.7Ba6.3F8.7S6 with Double-Layer Honeycomb Structure Enabling Fluoride-Ion Conduction

, Authors: Shintaro Tachibana, Chengchao Zhong, Takeshi Tojigamori, Hidenori Miki, Toshiyuki Matsunaga, Yuki Orikasa
Version undefined posted 08 December 2023
Posted
Dec 08, 2023
10.26434/chemrxiv-2023-4362s
 
Category: Nanoscience
,
Working Paper
, Title:

Phage display against two-dimensional metal-organic nanosheets as a new route to highly selective biomolecular recognition surfaces

, Authors: Amelia C. Wood, Edwin C. Johnson, Ram R. R. Prasad, Mark V. Sullivan, Nicholas W. Turner, Steven P. Armes, Sarah S. Staniland, Jonathan A. Foster
Version undefined posted 08 December 2023
Posted
Dec 08, 2023
10.26434/chemrxiv-2023-6dhn7
 
Category: Nanoscience
,
Working Paper
, Title:

Exosome-Drug Conjugates Delivery: a Promising Strategy for Improving the Solubility and Bioavailability of Artesunate

, Authors: Da Wang, Yunfei Bai, Guogang Cheng, Shengqiang Shen, Gengwu Xiao, Qing Meng, Demei Ma, Ganggang Zhao, Mei Bai, Wei Chen, Tianshi Li, Litao Zhang, Xiaohu Ge
Version undefined posted 08 December 2023
Posted
Dec 08, 2023
10.26434/chemrxiv-2023-47vzs
 
Category: Nanoscience
,
Working Paper
, Title:

Real-time microsecond dynamics of single biomolecules probed by plasmon-enhanced fluorescence

, Authors: Sjoerd W. Nooteboom, Kasper R. Okholm, Vincenzo Lamberti, Bas Oomen, Duncan S. Sutherland, Peter Zijlstra
Version undefined posted 08 December 2023
Posted
Dec 08, 2023
10.26434/chemrxiv-2023-l6d0r
 
Category: Catalysis
,
Working Paper
, Title:

Optimizing reaction conditions for the light-driven hydrogen evolution in a loop photoreactor

, Authors: Pengcheng Li, Daniel Kowalczyk, Johannes Liessem, Mohamed M. Elnagar, Dariusz Mitoraj, Radim Beranek, Dirk Ziegenbalg
Version undefined posted 08 December 2023
Posted
Dec 08, 2023
10.26434/chemrxiv-2023-ngkhc-v4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Hexahydropyrrolo-[2,3-b]-indole Containing Alkaloids as a SARS-CoV-2 Inhibitors: An Integrated Multi-Target Based in-silico Approach

, Authors: Debasish Mandal
Version undefined posted 08 December 2023
Posted
Dec 08, 2023
10.26434/chemrxiv-2023-67t1w
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exploring the Adsorption Mechanisms of Neurotransmitter and Amino Acid on Ti3C2-MXene Monolayer: Insights from DFT Calculations

, Authors: İlkay Özdemir, Handan Arkin, Milorad Milosovic, Johannes V. Barth, ethem akturk
Version undefined posted 08 December 2023
Posted
Dec 08, 2023
10.26434/chemrxiv-2023-9d6qq
 
Category: Catalysis
,
Working Paper
, Title:

Efficient Access to Skipped Dienes and Trienes by Cobalt-Catalyzed Reductive Coupling of Alkynes and Allenyl Carbonates

, Authors: Luigi Cavallo, Basker Sundararaju, Subhankar Pradhan, Dhananjay Satav, Sayan Dutta, Bholanath Maity
Version undefined posted 11 December 2023
Posted
Dec 11, 2023
10.26434/chemrxiv-2023-1c4px-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Fluorotelomer ethoxylates cause developmental toxicity in mice

, Authors: Katherine Steeves, Jenna Hanrahan, Nikita Harvey, Karl Jobst, Lindsay Cahill
Version undefined posted 11 December 2023
Posted
Dec 11, 2023
10.26434/chemrxiv-2023-2dzv9
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Porphyrins in Photodynamic Therapy: A Review

, Authors: Debdulal Sharma, Devashish Sengupta
Version undefined posted 11 December 2023
Posted
Dec 11, 2023
10.26434/chemrxiv-2023-j1tc1
 
Category: Catalysis
,
Working Paper
, Title:

Hydrodeoxygenation and hydrodenitrogenation of n-hexadecanamide over Pt catalysts: effect of the support

, Authors: Emma Verkama, Sylvia Albersberger, Aitor Arandia, Kristoffer Meinander, Marja Tiitta, Reetta Karinen, Riikka L. Puurunen
Version undefined posted 11 December 2023
Posted
Dec 11, 2023
10.26434/chemrxiv-2023-9nzcq-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery of red-shifting mutations in firefly luciferase using high-throughput biochemistry

, Authors: Clair M. Colee, Nicole M. Oberlag, Marcell Simon, Owen S. Chapman, Lyndsey C. Flanagan, Edison S. Reid-McLaughlin, Jordan A. Gewing-Mullins, Synaida Maiche, Devi F. Patel, Andre R.O. Cavalcanti, Aaron M. Leconte
Version undefined posted 11 December 2023
Posted
Dec 11, 2023
10.26434/chemrxiv-2023-px3t6-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Intensified continuous flow process for the scalable production of bio-based glycerol carbonate

, Authors: Claire Muzyka, Sébastien Renson, Bruno Grignard, Christophe Detrembleur, Jean-Christophe Monbaliu
Version undefined posted 11 December 2023
Posted
Dec 11, 2023
10.26434/chemrxiv-2023-wx40q
 
Category: Physical Chemistry
,
Working Paper
, Title:

Single-particle photoluminescence measures a heterogenous distribution of differential circular absorbance of gold nanoparticle aggregates near constricted thioflavin T molecules

, Authors: Saaj Chattopadhyay, Maciej Lipok, Zechariah Pfaffenberger, Joanna Olesiak-Bańska, Julie Biteen
Version undefined posted 11 December 2023
Posted
Dec 11, 2023
10.26434/chemrxiv-2023-18qkh
 
Category: Catalysis
,
Working Paper
, Title:

Efficient mapping of CO adsorption on Cu_(1-x)M_x bimetallic alloys via Machine Learning

, Authors: Mattia Salomone, Michele Re Fiorentin, Francesca Risplendi, Federico Raffone, Timo Sommer, Max García-Melchor, Giancarlo Cicero
Version undefined posted 11 December 2023
Posted
Dec 11, 2023
10.26434/chemrxiv-2023-kc7s7
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Steering photoinduced electron transfer in intramolecular photocatalysts by peripheral ligand control

, Authors: Benedikt Bagemihl, Carolin Müller, Georgina E. Shillito, Marco Hartkorn, Alexander K. Mengele, Stephan Kupfer, Benjamin Dietzek- Ivanšić, Sven Rau
Version undefined posted 11 December 2023
Posted
Dec 11, 2023
10.26434/chemrxiv-2023-vspb5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

On the equivalence of grand-canonical and capacitor-based models in first-principle electrochemistry

, Authors: Georg Kastlunger, Sudarshan Vijay, Shubham Sharma, Xi Chen, Andrew Peterson
Version undefined posted 11 December 2023
Posted
Dec 11, 2023
10.26434/chemrxiv-2023-1t89n
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Recovery of Europium from E-Waste Using Redox Active Tetrathiotungstate Ligands

, Authors: Marie Perrin, Paul Dutheil, Victor Mougel
Version undefined posted 11 December 2023
Posted
Dec 11, 2023
10.26434/chemrxiv-2023-jjx9l
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

General Installation of (4H)-Imidazolone cis-Amide Bioisosteres Along the Peptide Backbone

, Authors: Brendan Wall, Emily O'Brien, Krishna Sharma, Aaron Donovan, Brett VanVeller
Version undefined posted 11 December 2023
Posted
Dec 11, 2023
10.26434/chemrxiv-2023-9t1f1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Parent Porphyrin (Porphine) and its Complexes with 3d Metals

, Authors: Jan Plutnar, Lucie Bednárová, Ivana Císařová, Martin Dračínský, Lenka Krepsová, Ján Tarábek, JOSEF MICHL
Version undefined posted 11 December 2023
Posted
Dec 11, 2023
10.26434/chemrxiv-2023-tf6b4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Ligand Shell Thickness of PEGylated Gold Nanoparticles Controls Cellular Uptake and Radiation Enhancement

, Authors: Paul T. Lawrence, Avery S. Daniels, Allison J. Tierney, E. Charles H. Sykes, Charles R. Mace
Version undefined posted 11 December 2023
Posted
Dec 11, 2023
10.26434/chemrxiv-2023-fql5t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Deep Learning-Ready Voxel Representation of Protein-Ligand Complexes from an Enhanced PBDbind v.2020 Dataset

, Authors: Matheus Müller Pereira da Silva, Isabella Alvim Guedes, Fábio Lima Custódio, Laurent Emmanuel Dardenne
Version undefined posted 11 December 2023
Posted
Dec 11, 2023
10.26434/chemrxiv-2023-f4q6k
 
Category: Polymer Science
,
Working Paper
, Title:

Processive Catalytic Polymerization via Molecularly Confined Catalyst

, Authors: Zefeng Zhou, Wei-Shang Lo, Gavin J. Giardino, Kanika Lalit, Wenqi Wang, Chloe Fields, Alfred Barney, Chia-Kuang Tsung, Wenyu Huang, Jia Niu
Version undefined posted 11 December 2023
Posted
Dec 11, 2023
10.26434/chemrxiv-2023-n2016
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Physics-Inspired Approach to the Understanding of Molecular Representations and Models

, Authors: Luke Dicks, David Graff, Kirk Jordan, Connor Coley, Edward Pyzer-Knapp
Version undefined posted 11 December 2023
Posted
Dec 11, 2023
10.26434/chemrxiv-2023-0zx26
 
Category: Polymer Science
,
Working Paper
, Title:

Ring Opening Metathesis Polymerization (ROMP) of the Dewar Isomer of 1,2-Azaborinine, a B-N Isostere of Benzene

, Authors: Huina Lin, Xinyu Yang, Shih-Yuan Liu, Frieder Jaekle
Version undefined posted 11 December 2023
Posted
Dec 11, 2023
10.26434/chemrxiv-2023-q235j-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cobalt(III) Halide Metal-Organic Frameworks Drive Catalytic Halogen Exchange

, Authors: Tyler Azbell, Phillip Milner
Version undefined posted 11 December 2023
Posted
Dec 11, 2023
10.26434/chemrxiv-2023-g72n5
 
Category: Chemical Education
,
Working Paper
, Title:

Practical Tips for Intentional and Inclusive Recruiting and Hiring for Academic Research Laboratories

, Authors: Madison Seto, Taiasean Wu, Aaron Leconte
Version undefined posted 11 December 2023
Posted
Dec 11, 2023
10.26434/chemrxiv-2023-rxb7p
 
Category: Materials Chemistry
,
Working Paper
, Title:

Adhesive, self-healable and biodegradable dopamine modified PVA films for sustainable electronics

, Authors: Monisha Monisha, Monisha Anand, Sagarika Panigrahi, Michael Vedel Wegener Kofoed, Ramin Aghababaei, SHWETA AGARWALA
Version undefined posted 11 December 2023
Posted
Dec 11, 2023
10.26434/chemrxiv-2023-jfd29
 
Category: Organic Chemistry
,
Working Paper
, Title:

A rapid and scalable method for visible light induced bromination of uracil derivatives in falling film looping photoreactor

, Authors: Subrata Das, Shibu Naskar, Susital Mal, Shivangi -
Version undefined posted 11 December 2023
Posted
Dec 11, 2023
10.26434/chemrxiv-2023-7s2nm
 
Category: Physical Chemistry
,
Working Paper
, Title:

Effect of Ionic Association in the Catalytic Mechanism of Redox Mediators for Li-air Batteries: a Theoretical Framework

, Authors: Gabriela Horwitz, Vera Kunz, Samuel Niblett, Clare Grey
Version undefined posted 11 December 2023
Posted
Dec 11, 2023
10.26434/chemrxiv-2023-17v6c
 
Category: Materials Chemistry
,
Working Paper
, Title:

Elucidating the Epitaxial Growth Mechanisms of Solution-Derived BiVO4 Thin Films Utilizing Rapid Thermal Annealing

, Authors: Guan-Zhu Tu, Jong-Yu Chen, Yi Li, Chia-Wei Chang, Wen-Jui Chang, Zhong-Xian Zhen, Hao Ming Chen, Chang-Ming Jiang
Version undefined posted 11 December 2023
Posted
Dec 11, 2023
10.26434/chemrxiv-2023-rj57r
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Sample-Centric and Knowledge-Driven Computational Framework for Natural Products Drug Discovery

, Authors: Arnaud Gaudry, Marco Pagni, Florence Mehl, Sébastien Moretti, Luis-Manuel Quiros-Guerrero, Luca Cappelletti, Adriano Rutz, Marcel Kaiser, Laurence Marcourt, Emerson Ferreira Queiroz, Jean-Robert Ioset, Antonio Grondin, Bruno David, Jean-Luc Wolfender, Pierre-Marie Allard
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-sljbt-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Mathematical Derivation of Transporting Behaviors of Polymers in Micro-Screw Extrusion Molding

, Authors: Ruogu Tang
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-g5mz4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Light-activated synthetic rotary motors in lipid membranes induce shape changes through membrane expansion

, Authors: Yusuf Qutbuddin, Ainoa Guinart, Svetozar Gavrilovic, Kareem Al Nahas, Ben L. Feringa, Petra Schwille
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-tpdrd-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ultrafast Excited-State Dynamics of Luteins in the major light-harvesting complex LHCII

, Authors: Laura Milena Pedraza González, Davide Accomasso, Lorenzo Cupellini, Giovanni Granucci, Benedetta Mennucci
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-3j8jc-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Following structural changes in iridium nanoparticles during oxygen evolution electrocatalysis with operando X-ray total scattering

, Authors: Rebecca Pittkowski, Stefanie Punke, Andy S. Anker, Aline Bornet, Nicolas Magnard, Nicolas Schlegel, Marta Mirolo, Jakub Drnec, Jacob J. K. Kirkensgaard, Matthias Arenz, Kirsten M. Ø. Jensen
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-zbtlg-v2
 
Category: Materials Science
,
Review
, Title:

Recent Advancements and Trends in 3D Printing for Biomedical Applications

, Authors: Chia-Wei Hsu, Magesh Ganesan, Terra Masumoto, Xiang Yu
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-03c1m-v2
 
Category: Energy
,
Working Paper
, Title:

Attention towards chemistry agnostic and explainable battery lifetime prediction

, Authors: Fuzhan Rahmanian, Robert M. Lee, Dominik Linzner, Kathrin Michel, Leon Merker, Balazs B. Berkes, Leah Nuss, Helge Sören Stein
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-nhdh2-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Structural Order and Plasmonic Response of Nanoparticle Monolayers

, Authors: Allison M. Green, Woo Je Chang, Zachary M. Sherman, Zarko Sakotic, Kihoon Kim, Daniel Wasserman, Delia J. Milliron, Thomas M. Truskett
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-bgvbj
 
Category: Materials Chemistry
,
Working Paper
, Title:

Benchmarking Nitrous Oxide Adsorption and Activation in Metal-Organic Frameworks Bearing Coordinatively Unsaturated Metal Centers

, Authors: Tristan Pitt, Haojun Jia, Tyler Azbell, Mary Zick, Aditya Nandy, Heather Kulik, Phillip Milner
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-b70tg
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis and reactivity of air stable Ni(II) complexes with isocyanides and dialkyldithiophosphate ligands: alkyl transfer and acyclic diaminocarbene formation

, Authors: Lucía Álvarez Miguel, Clara del Carmen Rodríguez, María Valle, Celedonio M. Álvarez, José M. Martin Álvarez, Raúl García-Rodríguez, Daniel Miguel
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-xv58c
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Mineralization of Captured Per- and Polyfluoroalkyl Substances (PFAS) at Zero Net Cost Using Flash Joule Heating

, Authors: Phelecia Scotland, Kevin Wyss, Lucas Eddy, Yi Cheng, Jacob Beckham, Youngkun Chung, Bo Wang, Chi Choi, Bing Deng, Tengda Si, Yu-Yi Shen, Sarah Zetterholm, Christopher Griggs, Yimo Han, Mason Tomson, Michael Wong, Boris Yakobson, Yufeng Zhao, James Tour
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-6xj3m
 
Category: Materials Chemistry
,
Working Paper
, Title:

Dynamic and solid-state behaviour of bromoisotrianglimine

, Authors: Abbie Scholes, Laurence Kershaw-Cook, Filip Szczypiński, Benjamin Egleston, Rebecca Greenaway, Anna Slater
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-xc820
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Sub-millisecond Atomistic Simulations Reveal Hydrogen Bond-Driven Diffusion of a Guest Peptide in Protein-RNA Condensate

, Authors: Ilona C. Unarta, Siqin Cao, Eshani C. Goonetilleke, Jiani Niu, Samuel H. Gellman, Xuhui Huang
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-m6nc4
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Tetrahydrocannabinol and Dopamine D1 Receptor

, Authors: Jiwon Lee
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-d43gk
 
Category: Materials Science
,
Working Paper
, Title:

Towards sustainable reprocessable structural composites: benzoxazines as biobased matrices for natural fibers

, Authors: Guillem Seychal, Louis Van Renterghem, Connie Ocando, Leila Bonnaud, Jean-Marie Raquez
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-v6hns
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Quantitively Differentiating Antibodies Using Charge-State Manipulation, Collisional Activation, and Ion Mobility – Mass Spectrometry

, Authors: Theresa A. Gozzo, Matthew F. Bush
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-vwwtn-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Solar-Powered Molecular Crystal micro-Motor Based on an Anthracene-Thiazolidinedione Photoisomerization Reaction

, Authors: Kevin Lam, Imadul Islam, Veronica Carta, Mohammed N. Almtiri, Ibrahim Bushnak, RABIH O AL-KAYSI, Christopher J. Bardeen
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-71td6-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Glutathione significantly inhibits the nanozymatic activity of N-doped carbon dots

, Authors: Saeed Reza Hormozi Jangi
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-xd6zc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Combining state-of-the-art quantum chemistry and machine learning make gold standard potential energy surfaces accessible for medium-sized molecules

, Authors: Apurba Nandi, Peter R. Nagy
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-njjn0
 
Category: Catalysis
,
Working Paper
, Title:

Production of Methane by Catalytic Decarboxylation of Methyl Formate as a Liquid Surrogate

, Authors: Nathan De Riggi, Arnaud Imberdis, Emmanuel Nicolas, Thibault Cantat
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-bkgd3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Data Valuation: A novel approach for analyzing high throughput screen data using machine learning

, Authors: Joshua Hesse, Davide Boldini, Stephan Sieber
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-wlzlc
 
Category: Energy
,
Working Paper
, Title:

Optimal ionomer interaction resolved by operando X-ray Absorption Spectroscopy and gas sorption analysis

, Authors: Mengnan Wang, Jiaguang Zhang, Silvia Favero, Hui Luo, Luke Higgins, Ifan.E.L. Stephens, Maria-Magdalena Titirici
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-t446q
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Structural Coarse-Graining via Multi-Objective Optimization with Differentiable Simulation

, Authors: Zhenghao Wu, Tianhang Zhou
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-177pg-v2
 
Category: Energy
,
Working Paper
, Title:

The value of ammonia towards integrated power and heat system decarbonisation

, Authors: Georgios Bounitsis, Vassilis M. Charitopoulos
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-wptvg
 
Category: Organic Chemistry
,
Review
, Title:

Contemporary Applications of Thioamides and Methods for their Synthesis

, Authors: Tobias N. Hansen, Christian Adam Olsen
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-g00sf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Efficiency Conceptualization Model: A Theoretical Method for Predicting the Turnover of Catalysts

, Authors: Himangshu Pratim Bhattacharyya, Manabendra Sarma
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-jzd33-v2
 
Category: Catalysis
,
Working Paper
, Title:

Electrochemical nitrate reduction to ammonia in a BPM-MEA system

, Authors: Po-Wei Huang, Hakhyeon Song, Jaeyoung Yoo, Danae Chipoco Haro, Hyuck Mo Lee, Andrew Medford, Marta Hatzell
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-kkmsm
 
Category: Catalysis
,
Working Paper
, Title:

Functionalized polyamine synthesis with photoredox catalysis

, Authors: Yuta Makihara, Bumpei Maeda, Ryohei Akiyoshi, Daisuke Tanaka, Kei Murakami
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-tc9xx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Protonation of the (6-4) lesion by histidine in DNA repair revisited

, Authors: Tatiana Domratcheva, Konstantin Odintsov
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-3142d
 
Category: Catalysis
,
Working Paper
, Title:

The Hydrogen Evolution Activity of BaZrS3, BaTiS3, and BaVS3 Chalcogenide Perovskites

, Authors: Nicholas Humphrey, Alicia Tsung, Shantanu Singh, Ahamed Irshad, Boyang Zhao, Sri Narayan, Jayakanth Ravichandran, Shaama Mallikarjun Sharada
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-x01wm
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Dithienylethene-based photoswitchable phosphines for light-controlled palladium-catalyzed Stille coupling reaction

, Authors: Anastasiia Sherstiuk, Agustí Lledós, Peter Lönnecke, Jordi Hernando, Rosa María Sebastián, Evamarie Hey-Hawkins
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-vw3zz
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cross-Electrophile Coupling of Benzyl Halides and Disulfides Catalyzed by Iron

, Authors: Julius Semenya, Yuanjie Yang, Elias Picazo
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-2jvp6
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure-guided design of a highly potent RXR agonist with superior physicochemical properties

, Authors: Max Lewandowski, Melania Carmina, Loris Knümann, Minh Sai, Sabine Willems, Till Kasch, Julius Pollinger, Stefan Knapp, Julian A. Marschner, Apirat Chaikuad, Daniel Merk
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-b1krn
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Unveiling Encrypted Antimicrobial Peptides from Cephalopods' Salivary Glands: A Proteolysis-Driven Virtual Approach

, Authors: Guillermin Agüero-Chapin, Dany Domínguez-Pérez, Yovani Marrero-Ponce, Kevin Castillo-Mendieta, Agostinho Antunes
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-rqqqb
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Visualizing and Characterizing Excited States from Time-Dependent Density Functional Theory

, Authors: John Herbert
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-gnh1v-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Phasor-Fluorescence Lifetime Imaging Correlates Dynamics of in-situ Amyloid Nanostructures to Respiratory Dysfunction

, Authors: Yong Ren, Zhixuan Zhou, Konrad Maxeiner, Anke Kaltbeitzel, Iain Harley, Jiaqi Xing, Yingke Wu, Manfred Wagner, Katharina Landfester, Ingo Lieberwirth, Tanja Weil, David Y.W. Ng
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2022-rk7pv-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Acylphosphates as versatile transient species in reaction networks and optical catalyst screenings

, Authors: Andreas Englert, Felix Majer, Jannik Schiessl, Alexander Kuehne, Max von Delius
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-5j129-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Development of Repetitive Synergism in Calitropis procera Extract with Ampicillin for Combating Drug Resistance in Clinical Bacteria and Identification of its Bioactive Components using GS-MS Analysis.

, Authors: Mathew Gideon, Zakari Ladan, Yahaya Yakubu
Version undefined posted 12 December 2023
Posted
Dec 12, 2023
10.26434/chemrxiv-2023-s8kps-v2
 
Category: Catalysis
,
Working Paper
, Title:

Mixed-potential-driven catalysis

, Authors: Mo Yan, Nuning Namari, Junji Nakamura, Kotaro Takeyasu
Version undefined posted 13 December 2023
Posted
Dec 13, 2023
10.26434/chemrxiv-2023-rb0r2-v2
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Structural, biochemical and bioinformatic analyses of nonribosomal peptide synthetase adenylation domains

, Authors: Stephanie Heard, Jaclyn Winter
Version undefined posted 13 December 2023
Posted
Dec 13, 2023
10.26434/chemrxiv-2023-42pxb-v2
 
Category: Catalysis
,
Working Paper
, Title:

Acid Electrolyte Anions Adsorption Effects on IrO2 Electrocatalysts for Oxygen Evolution Reaction

, Authors: S. A. Keishana Navodye, G. T. Kasun Kalhara Gunasooriya
Version undefined posted 13 December 2023
Posted
Dec 13, 2023
10.26434/chemrxiv-2023-jhnj4
 
Category: Polymer Science
,
Working Paper
, Title:

Predicting the Glass Transition Temperature of Biopolymers via High-Throughput Molecular Dynamics Simulations and Machine Learning

, Authors: Didac Martí, Rémi Pétuya, Emanuele Bosoni, Anne-Claude Dublanchet, Stephan Mohr, Fabien Léonforte
Version undefined posted 13 December 2023
Posted
Dec 13, 2023
10.26434/chemrxiv-2023-t1c4n
 
Category: Organic Chemistry
,
Working Paper
, Title:

Two short approaches to the COVID-19 drug beta-D-N4- hydroxycytidine and its prodrug molnupiravir

, Authors: Kevin Persaud, Rajesh Sahu, Michelle Neary, Anant Kapdi, Mahesh Lakshman
Version undefined posted 13 December 2023
Posted
Dec 13, 2023
10.26434/chemrxiv-2023-6t5ph
 
Category: Organic Chemistry
,
Working Paper
, Title:

Visible-Light-Mediated Diels-Alder Reactions Under Single-Chain Polymer Confinement: Investigating the Role of the Crosslinking Moiety on Catalyst Activity

, Authors: Michael Spicuzza, Shweta Gaikwad, Steve Huss, Annemarie Lee, Cristina Craescu, Anna Griggs, Joshmi Joseph, Mark Puthenpurayil, Wilson Lin, Christopher Matarazzo, Stanley Baldwin, Victoria Perez, Diego Rodriguez, John Swierk, Elizabeth Elacqua
Version undefined posted 13 December 2023
Posted
Dec 13, 2023
10.26434/chemrxiv-2023-zwvsq-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Multi-Responsive Thermally Activated Delayed Fluorescence Materials: Optical ZnCl2 Sensors and Efficient Green to Deep-red OLEDs

, Authors: Changfeng Si, Abhishek Kumar Gupta, Biju Basumatary, Aidan McKay, David Cordes, Alexandra Slawin, Ifor Samuel, Eli Zysman-Colman
Version undefined posted 13 December 2023
Posted
Dec 13, 2023
10.26434/chemrxiv-2023-4tdtf-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Jahn-Teller distortions and phase transitions in LiNiO2: Insights from ab initio molecular dynamics and variable-temperature X-ray diffraction

, Authors: Annalena R. Genreith-Schriever, Alexandra Alexiu, George S. Phillips, Chloe S. Coates, Liam A. V. Nagle-Cocco, Joshua D. Bocarsly, Farheen N. Sayed, Siân E. Dutton, Clare P. Grey
Version undefined posted 13 December 2023
Posted
Dec 13, 2023
10.26434/chemrxiv-2023-q3cmz
 
Category: Materials Chemistry
,
Working Paper
, Title:

Size and Shape Tunability of Cesium Lead Bromide Nanocrystals by Pb(II) Counter Anions

, Authors: Anupam Manna, Pravat Nayek, Prasenjit Mal
Version undefined posted 13 December 2023
Posted
Dec 13, 2023
10.26434/chemrxiv-2023-frlnl
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stereoretentive Decarboxylative C-3 Func-tionalization of Chromone-3-carboxylic Acids via Visible Light Irradiation

, Authors: Mohsen Monirialamdari, Ewelina Kowalska, Lesław Sieroń, Łukasz Albrecht, Anna Albrecht
Version undefined posted 13 December 2023
Posted
Dec 13, 2023
10.26434/chemrxiv-2023-7606k
 
Category: Materials Science
,
Working Paper
, Title:

Ion and Molecular Sieving with Ultrathin Polydopamine Nanomembranes

, Authors: Jiyao Yu, Tommaso Marchesi D’Alvise, Iain Harley, Adam Krysztofik, Ingo Lieberwirth, Przemyslaw Pula, Pawel W. Majewski, Bartlomiej Graczykowski, Johannes Hunger, Katharina Landfester, Christopher V. Synatschke, Tanja Weil
Version undefined posted 13 December 2023
Posted
Dec 13, 2023
10.26434/chemrxiv-2023-3btbw
 
Category: Polymer Science
,
Working Paper
, Title:

CoPolDB: A Copolymerization Database for Radical Polymerization

, Authors: Kei-ichiro Takahashi, Hiroshi Mamitsuka, Masatoshi Tosaka, Nanyi Zhu, Shigeru Yamago
Version undefined posted 13 December 2023
Posted
Dec 13, 2023
10.26434/chemrxiv-2023-t7v1b
 
Category: Physical Chemistry
,
Working Paper
, Title:

Boundary lubrication performance of polyelectrolyte-surfactant complexes on biomimetic surfaces

, Authors: Erik Weiand, Peter H. Koenig, Francisco Rodriguez-Ropero, Yuri Roiter, Stefano Angioletti-Uberti, Daniele Dini, James P. Ewen
Version undefined posted 13 December 2023
Posted
Dec 13, 2023
10.26434/chemrxiv-2023-9c6fz
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Azole reagents enabled ligation of peptide acyl pyrazoles for chemical protein synthesis

, Authors: Peisi Liao, Chunmao He
Version undefined posted 13 December 2023
Posted
Dec 13, 2023
10.26434/chemrxiv-2023-lvc7w-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules

, Authors: Elena Gelžinytė, Mario Öeren, Matthew D. Segall, Gábor Csányi
Version undefined posted 13 December 2023
Posted
Dec 13, 2023
10.26434/chemrxiv-2023-l85nf-v2
 
Category: Catalysis
,
Working Paper
, Title:

Biocatalytic, Enantioenriched Primary Amination of Tertiary C–H Bonds

, Authors: Runze Mao, Shilong Gao, Zi-Yang Qin, Torben Rogge, Sophia Wu, Zi-Qi Li, Anuvab Das, Kendall Houk, Frances Arnold
Version undefined posted 13 December 2023
Posted
Dec 13, 2023
10.26434/chemrxiv-2023-8d2tc
 
Category: Catalysis
,
Review
, Title:

Catalyzing Change: The Power of Computational Asymmetric Catalysis

, Authors: Sharon Pinus, Jérôme Genzling, Mihai Burai-Patrascu, Nicolas Moitessier
Version undefined posted 13 December 2023
Posted
Dec 13, 2023
10.26434/chemrxiv-2023-t29k7
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Antimicrobial Activity of Green Synthesized Copper Nanoparticles (CuNPs) using Aqueous Extract of Psidium Guajava on Clinical Bacteria Isolates.

, Authors: Abakeyah James Mamman, Bako Myek, Zakari Ladan
Version undefined posted 13 December 2023
Posted
Dec 13, 2023
10.26434/chemrxiv-2023-7z7v6-v2
 
Category: Materials Science
,
Working Paper
, Title:

A New Nonreactive Force Field for Accurate Molecular Dynamics Simulations of TATB at Extreme Conditions

, Authors: Matthew Kroonblawd, Paul Lafourcade, Laurence Fried, Jean-Bernard Maillet, Tommy Sewell
Version undefined posted 13 December 2023
Posted
Dec 13, 2023
10.26434/chemrxiv-2023-rql38
 
Category: Nanoscience
,
Review
, Title:

Capacitor or Memristor – Janus Behavior of Polyoxometalates

, Authors: Marco Moors, Kirill Yu. Monakhov
Version undefined posted 13 December 2023
Posted
Dec 13, 2023
10.26434/chemrxiv-2023-zjqf8
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Simultaneous Multipass Resistive-Pulse Sensing and Fluorescence Imaging of Liposomes

, Authors: Alexandra Schmeltzer, Eric Peterson, Daniel Lathrop, Sean German, Henry White
Version undefined posted 13 December 2023
Posted
Dec 13, 2023
10.26434/chemrxiv-2023-fbwg3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The determination of free energy of hydration of water ions from first principles.

, Authors: Oleg Butin, Leonid Pereyaslavets, Ganesh Kamath, Alexey Illarionov, Serzhan Sakipov, Igor Kurnikov, Ekaterina Voronina, Ilya Ivahnenko, Igor Leontyev, Grzegorz Nawrocki, Mikhail Darkhovskiy, Michael Olevanov, Yevhen Cherniavskyi, Christopher Lock, Sean Greenslade, Roger Kornberg, Michael Levitt, Boris Fain
Version undefined posted 13 December 2023
Posted
Dec 13, 2023
10.26434/chemrxiv-2023-56frn
 
Category: Energy
,
Working Paper
, Title:

Optimization of Microbial a Fuel Cell with Linear Sweep Voltammetry and Microfluidics

, Authors: Jayesh Sonawane, Jesse Greener
Version undefined posted 13 December 2023
Posted
Dec 13, 2023
10.26434/chemrxiv-2023-2vnw6
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Theory of the Relaxation of Trapped Spin-States in Spin Crossover Materials: Drosophila for Complex Dynamics

, Authors: M. Nadeem, Ben Powell
Version undefined posted 13 December 2023
Posted
Dec 13, 2023
10.26434/chemrxiv-2023-xrj86
 
Category: Analytical Chemistry
,
Working Paper
, Title:

From the Kitchen to the Lab: Discovery and Application of Food Catalysts to Promote the Coupling of Quinone with Amines

, Authors: Kazuto Ikemoto, Satoko Imaruoka, Nur Syafiqah Mohamad Ishak
Version undefined posted 13 December 2023
Posted
Dec 13, 2023
10.26434/chemrxiv-2023-8bjsk
 
Category: Analytical Chemistry
,
Working Paper
, Title:

TD GC-MS and UPLC-MS methods to discover differentially expressed metabolites in sebum

, Authors: Thomas D. Hoare, Caitlin Walton-Doyle, Katherine A. Hollywood, Eleanor Sinclair, Drupad K. Trivedi, Perdita Barran
Version undefined posted 13 December 2023
Posted
Dec 13, 2023
10.26434/chemrxiv-2023-5p4tg
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Influence of Model Building Schemes and Molecular Dynamics Sampling on QM-cluster Models: The Chorismate Mutase Case Study

, Authors: Donatus Atsu Agbaglo, Thomas Summers, Qianyi Cheng, Nathan DeYonker
Version undefined posted 14 December 2023
Posted
Dec 14, 2023
10.26434/chemrxiv-2023-fvzp6-v2
 
Category: Catalysis
,
Working Paper
, Title:

From high-purity synthesis to key experimental considerations for evaluating functionalized ionic liquids for combined capture and electrochemical conversion of CO2

, Authors: Saudagar Dongare, Eda Cagli, Oguz Kagan Coskun, Jared S Stanley, Ab Qayoom Mir, Rowen S Brower, Jesús M Velázquez, Jenny Y Yang, Robert L Sacci, Burcu Gurkan
Version undefined posted 14 December 2023
Posted
Dec 14, 2023
10.26434/chemrxiv-2023-tjz25
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Hierarchical clustering of chemical space using binary-encoded SMARTS for building data-driven chemical perception models

, Authors: Trevor Gokey, David L. Mobley
Version undefined posted 14 December 2023
Posted
Dec 14, 2023
10.26434/chemrxiv-2023-v969f-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Host-Guest Systems for the SAMPL9 Blinded Prediction Challenge: Phenothiazine as a Privileged Scaffold for Binding to Cyclodextrins

, Authors: Brenda Andrade, Ashley Chen, Michael K. Gilson
Version undefined posted 14 December 2023
Posted
Dec 14, 2023
10.26434/chemrxiv-2023-z5tcm-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Tuning Potential Functions to Host–Guest Binding Data

, Authors: Jeffry Setiadi, Simon Boothroyd, David Slochower, David Dotson, Matthew Thompson, Jeffrey Wagner, Lee-Ping Wang, Michael K. Gilson
Version undefined posted 14 December 2023
Posted
Dec 14, 2023
10.26434/chemrxiv-2023-dwlf1-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Incorporating Neural Networks into the AMOEBA Polarizable Force Field

, Authors: Yanxing Wang, Théo Jaffrelot Inizan, Chengwen Liu, Jean-Philip Piquemal, Pengyu Ren
Version undefined posted 14 December 2023
Posted
Dec 14, 2023
10.26434/chemrxiv-2023-kgfpg-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Mechanochemically Accelerated Deconstruction of Chemically Recyclable Plastics

, Authors: Mutian Hua, Zhengxing Peng, Rishabh Guha, Xiaoxu Ruan, Ka Chon Ng, Jeremy Demarteau, Shira Haber, Sophia Fricke, Jeffrey Reimer, Miquel Salmeron, Kristin Persson, Cheng Wang, Brett Helms
Version undefined posted 14 December 2023
Posted
Dec 14, 2023
10.26434/chemrxiv-2023-rf93d
 
Category: Organic Chemistry
,
Working Paper
, Title:

Aurones: Unexplored, Highly Efficient Visible-Light Photoswitches for Aqueous Medium

, Authors: Daria V. Berdnikova
Version undefined posted 14 December 2023
Posted
Dec 14, 2023
10.26434/chemrxiv-2023-5g600
 
Category: Nanoscience
,
Working Paper
, Title:

Reservoir Computing with Colloidal Mixtures of ZnO and Proteinoids

, Authors: Raphael Fortulan, Noushin Raeisi Kheirabadi, Panagiotis Mougkogiannis, Alessandro Chiolerio, Andrew Adamatzky
Version undefined posted 14 December 2023
Posted
Dec 14, 2023
10.26434/chemrxiv-2023-qr76m
 
Category: Materials Science
,
Working Paper
, Title:

Enhancing Surface Activity in MoTe2 Monolayers through P-Block Doping: A Comprehensive DFT Investigation

, Authors: Dominik Florjan, Maciej Szary
Version undefined posted 14 December 2023
Posted
Dec 14, 2023
10.26434/chemrxiv-2023-z1lks
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Differentiating the yield of chemical reactions using parameters in first-order kinetic equations to identify elementary steps that control the reactivity from complicated reaction path networks

, Authors: Yu Harabuchi, Tomohiko Yokoyama, Wataru Matsuoka, Taihei Oki, Satoru Iwata, Satoshi Maeda
Version undefined posted 14 December 2023
Posted
Dec 14, 2023
10.26434/chemrxiv-2023-cl8tr
 
Category: Catalysis
,
Working Paper
, Title:

Role of Mass Transport in Electrochemical CO2 Reduction to Methanol Using Immobilized Cobalt Phthalocyanine

, Authors: Thomas Chan, Calton Kong, Alex King, Rajiv Prabhakar, Finn Babbe, Clifford Kubiak, Joel Ager
Version undefined posted 14 December 2023
Posted
Dec 14, 2023
10.26434/chemrxiv-2023-cqn7d
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Investigation of the Electrocatalytic Reduction of Peroxydisulfate Using Scanning Electrochemical Microscopy

, Authors: Seyyedamirhossein Hosseini, Gergely Solymosi, Henry White
Version undefined posted 14 December 2023
Posted
Dec 14, 2023
10.26434/chemrxiv-2023-bq4fv
 
Category: Organic Chemistry
,
Working Paper
, Title:

1,4-Dihydropyridine Anions as Potent Single-Electron Photoreductants

, Authors: Prasadi Gallage, Mary McKee, Spencer Pitre
Version undefined posted 14 December 2023
Posted
Dec 14, 2023
10.26434/chemrxiv-2023-z94lv
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Composition-Property Relationships of Choline Based Eutectic Solvents: Impact of the Hydrogen Bond Donor and CO2 Saturation

, Authors: Ruth Dikki, Vaishali Khokhar, Muhammad Zeeshan, Sanchari Bhattacharjee, Oguz Kagan Coskun, Rachel Getman, Burcu Gurkan
Version undefined posted 14 December 2023
Posted
Dec 14, 2023
10.26434/chemrxiv-2023-2qwjh
 
Category: Organic Chemistry
,
Working Paper
, Title:

Simplified Modular Access to Enantiopure 1,2-Aminoalcohols via Ni- Electrocatalytic Decarboxylative Arylation

, Authors: Jiawei Sun, Hirofumi Endo, Megan Emmanuel, Martins Oderinde, Yu Kawamata, phil baran
Version undefined posted 14 December 2023
Posted
Dec 14, 2023
10.26434/chemrxiv-2023-rl75s
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Combining low-cost electronic structure theory and low-cost parallel computing architecture

, Authors: Pit Steinbach, Christoph Bannwarth
Version undefined posted 14 December 2023
Posted
Dec 14, 2023
10.26434/chemrxiv-2023-x84j9
 
Category: Organic Chemistry
,
Working Paper
, Title:

Divergent synthesis of complex withanolides enabled by a scalable route and late-stage functionalization.

, Authors: Wen Che, Lukasz Wojitas, Chuan Shan, Justin Lopchuk
Version undefined posted 14 December 2023
Posted
Dec 14, 2023
10.26434/chemrxiv-2023-5crjr
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Catalyst-Free Late-Stage Functionalization to Assemble α-acyloxyenamide Electrophiles for Selectively Profiling Conserved Lysine Residues

, Authors: Yuanyuan Zhao, Kang Duan, Youlong Fan, Shengrong Li, Liyan Huang, Zhengchao Tu, Jing Yang, Pinghua Sun, Yi Tan, Ke Ding, Zhengqiu Li
Version undefined posted 14 December 2023
Posted
Dec 14, 2023
10.26434/chemrxiv-2023-z4pjw
 
Category: Organic Chemistry
,
Working Paper
, Title:

Extending the scope of the C-functionalization of cyclam via Copper(I)-catalyzed Alkyne-Azide Cycloaddition to bifunctional chelators of interest

, Authors: Cédric Ollier, Alejandro Méndez-Ardoy, Fernando Ortega-Caballero, José Luis Jiménez Blanco, Nathalie Le Bris, Raphael Tripier
Version undefined posted 14 December 2023
Posted
Dec 14, 2023
10.26434/chemrxiv-2023-85pk4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Carboxylate catalyzed silylation of alkynes

, Authors: Anton Bannykh, Petri Pihko
Version undefined posted 14 December 2023
Posted
Dec 14, 2023
10.26434/chemrxiv-2023-wj8lc
 
Category: Energy
,
Working Paper
, Title:

Compressibility Studies of Copper Selenides Obtained by Cation Exchange Reaction Revealing the New CsCl Phase

, Authors: Progna Banerjee, Vitali Prakapenka, Stella Chariton, Elena Shevchenko
Version undefined posted 15 December 2023
Posted
Dec 15, 2023
10.26434/chemrxiv-2023-qfhm2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Chemical Micromotors Move Faster at Oil-Water Interfaces

, Authors: Jiayu Liu, Zhou Yang, Zuyao Yan, Shifang Duan, Xiaowen Chen, Donghao Cui, Dezhou Cao, Ting Kuang, Xing Ma, Wei Wang
Version undefined posted 15 December 2023
Posted
Dec 15, 2023
10.26434/chemrxiv-2023-t5jp6
 
Category: Catalysis
,
Working Paper
, Title:

Discovery of a novel eunicellane synthase unveils the relationship between stereochemistry and flexibility among eunicellanes

, Authors: Jinfeng Li, Bao Chen, Zunyun Fu, Jingjing Mao, Lijun Liu, Xiaochen Chen, Mingyue Zheng, Chang-Yun Wang, Chengyuan Wang, Yue-Wei Guo, Baofu Xu
Version undefined posted 15 December 2023
Posted
Dec 15, 2023
10.26434/chemrxiv-2023-jzr1p-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Perovskite nanoparticles Cs4PbBr6 and CsPbBr3: synthesis, analysis and peculiar optical properties

, Authors: Alexandra Son, Sergey Kozyukhin, Valeria Gushina, Anastasia Egorova, Alexandra Arkhipenko, Natalia Korotkova, Alexei Sadovnikov, Nikolai Bert, Yuri Shandarov, Denis Ivanov, Nikolai Petrov
Version undefined posted 15 December 2023
Posted
Dec 15, 2023
10.26434/chemrxiv-2023-vpzhz-v2
 
Category: Catalysis
,
Working Paper
, Title:

Arylsulfonylacetate as Bifunctional Reagent for Photoredox Catalytic Alkylarylation of Alkynes

, Authors: Chonglong He, Min Wang, Yulong Wang, Lirong Zhao, Youkang Zhou, Keyuan Zhang, Shenyu Shen, Yaqiong Su, Xin-hua Duan, Le Liu
Version undefined posted 15 December 2023
Posted
Dec 15, 2023
10.26434/chemrxiv-2023-j2s14
 
Category: Organic Chemistry
,
Working Paper
, Title:

Aqueous Electrochemical and pH Studies of Redox-Active Guanidino Functionalized Aromatics for CO2 Capture

, Authors: Clarabella Li, Joseph Ziller, Jeffrey Barlow, Jenny Yang
Version undefined posted 15 December 2023
Posted
Dec 15, 2023
10.26434/chemrxiv-2023-fhcv4
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Gauging Iron-Sulfur Cubane Reactivity from Covalency: Trends with Oxidation State

, Authors: Liam Grunwald, Daniel Abbott, Victor Mougel
Version undefined posted 15 December 2023
Posted
Dec 15, 2023
10.26434/chemrxiv-2023-bcxh8
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Non-Steady-State Electric Circuit in Electrophoresis on Paper: Thermal Consideration of Electrophoretic Lateral-Flow Assays

, Authors: Nikita Ivanov, Vasily Panferov, Sergey Krylov
Version undefined posted 15 December 2023
Posted
Dec 15, 2023
10.26434/chemrxiv-2023-x07wk
 
Category: Polymer Science
,
Working Paper
, Title:

Biosourced Spherical Microbeads from Brewer’s Spent Grain for Sustainable Personal Hygiene Products

, Authors: Amy McMackin, Vincent Banville, Sébastien Cardinal
Version undefined posted 15 December 2023
Posted
Dec 15, 2023
10.26434/chemrxiv-2023-t7c5s
 
Category: Polymer Science
,
Working Paper
, Title:

Bulk Depolymerization of PMMA via Pendent Group Activation

, Authors: Brent Sumerlin, Rhys Hughes, Megan Lott, Isabella Zastrow, James Young, Tanmoy Maity
Version undefined posted 15 December 2023
Posted
Dec 15, 2023
10.26434/chemrxiv-2023-bqjn9
 
Category: Organic Chemistry
,
Working Paper
, Title:

Rapid and Highly Diastereoselective Synthesis of α-Bromo N-Alkoxy β-Lactams from α,β-Unsaturated Silyl Imino Ethers

, Authors: Agustin Rodriguez Trevino, Sanjay Pandiri, Pierre Loch-Temzelides, Justin Kirkland, Michael Davenport, Ulises Aguinaga, Muhammed Yousufuddin, Daniel Ess, Laszlo Kurti
Version undefined posted 15 December 2023
Posted
Dec 15, 2023
10.26434/chemrxiv-2023-jrlzl
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Amplified Photomodulation of a Bis(dithienylethene)-Substituted Phosphine

, Authors: Anastasiia Sherstiuk, Marc Villabona, Agustí Lledós, Jordi Hernando, Rosa María Sebastián, Evamarie Hey-Hawkins
Version undefined posted 15 December 2023
Posted
Dec 15, 2023
10.26434/chemrxiv-2023-3d0zf
 
Category: Energy
,
Working Paper
, Title:

Does trapped O2 form in the bulk of LiNiO2 during charging?

, Authors: Mikkel Juelsholt, Jun Chen, Miguel A. Pérez-Osorio, Gregory J. Rees, Sofia De Sousa Coutinho, Helen E. Maynard-Casely, Jue Liu, Michelle Everett, Stefano Agrestini, Mirian Garcia-Fernandez, Ke-Jin Zhou, Robert A. House, Peter Bruce
Version undefined posted 15 December 2023
Posted
Dec 15, 2023
10.26434/chemrxiv-2023-n6tx4
 
Category: Materials Chemistry
,
Working Paper
, Title:

Sensitive thermochromic behavior of InSeI, a highly anisotropic and tubular 1D van der Waals Crystal

, Authors: Dmitri Leo Cordova, Yinong Zhou, Griffin Milligan, Leo Cheng, Tyler Kerr, Joseph Ziller, Ruqian Wu, Maxx Arguilla
Version undefined posted 15 December 2023
Posted
Dec 15, 2023
10.26434/chemrxiv-2023-2kl8s
 
Category: Polymer Science
,
Working Paper
, Title:

Combining Cationic and Anionic Polymerizations using a Universal Mediator: Enabling Access to Two- and Three-Mechanism Block Copolymers

, Authors: Brandon Hosford, William Ramos, Jessica Lamb
Version undefined posted 15 December 2023
Posted
Dec 15, 2023
10.26434/chemrxiv-2023-lpl9s
 
Category: Materials Science
,
Working Paper
, Title:

Zeolitic Imidazolate Frameworks as Solid-State Nanomachines

, Authors: Joohan Nam, Seokjin Kim, Eunji Jin, Soochan Lee, Hye Jin Cho, Seung Kyu Min, Wonyoung Choe
Version undefined posted 15 December 2023
Posted
Dec 15, 2023
10.26434/chemrxiv-2023-9g2s5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Distinguishing Similar Benzyl Radicals via Metal-Mediated Noncovalent Interactions for Csp3–Csp3 Coupling

, Authors: Wei Yang, Zhenyan Zhao, Yu Lan, Zhou Dong, Yihang Bai, Shijun Li, Linbin Niu
Version undefined posted 15 December 2023
Posted
Dec 15, 2023
10.26434/chemrxiv-2023-z65pd
 
Category: Catalysis
,
Working Paper
, Title:

Spin effect on redox acceleration and regioselectivity in Fe-catalyzed alkyne hydrosilylation

, Authors: Peng He, Meng-Yang Hu, Jin-Hong Li, Tian-Zhang Qiao, Yi-Lin Lu, Shou-Fei Zhu
Version undefined posted 15 December 2023
Posted
Dec 15, 2023
10.26434/chemrxiv-2023-ksj5j-v2
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Non-enzymatic degradation of aliphatic Brassicaceae isothiocyanates during aqueous heat treatment

, Authors: Lars Andernach, Carolina Schury, Marie Nickel, Jana Böttger, Martin Kaufmann, Sascha Rohn, Michael Granvogl, Franziska S. Hanschen
Version undefined posted 15 December 2023
Posted
Dec 15, 2023
10.26434/chemrxiv-2023-60hp0
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Bioelectrorefinery of furfural to furfuryl alcohol in aqueous media

, Authors: Maria Wolfsgruber, Robert Bischof, Christian Paulik, Adam Slabon, Bruno Rodrigues
Version undefined posted 15 December 2023
Posted
Dec 15, 2023
10.26434/chemrxiv-2023-5lkjg
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Flooded mineshaft compressed air energy storage in the Witwatersrand Goldmine Complex – case study of a proposed novel energy storage method

, Authors: Neil Thomas Stacey, Peter Stacey, Diane Hildebrandt, James Fox, David Glasser
Version undefined posted 15 December 2023
Posted
Dec 15, 2023
10.26434/chemrxiv-2023-rc4t5
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Large-scale validation of a plasmonic sensor for SARS-CoV-2 pseudo-neutralization with a cohort of food and retail workers

, Authors: Julien Coutu, Pierre Ricard, Abdelhadi Djaïleb, Etienne Lavallée, Henintsoa Rabazanaha, Matthew Stuible, Yves Durocher, Caroline Gilbert, Nicholas Brousseau, Kim Santerre, Mathieu Thériault, Sylvie Trottier, Denis Boudreau, Marc-André Langlois, Joelle Pelletier, Mariana Baz Etchebarne, Jean-Francois Masson
Version undefined posted 15 December 2023
Posted
Dec 15, 2023
10.26434/chemrxiv-2023-3cwjs
 
Category: Catalysis
,
Working Paper
, Title:

Metal-ligand dual-site SAzyme with uricase-like mechanism for specific uric acid oxidation

, Authors: Kaiyuan Wang, Qing Hong, Cai Zhu, Yuan Xu, Wang Li, Wenhao Chen, Xiang Gu, Xinghua Chen, Yanfeng Fang, Yanfei Shen, Songqin Liu, Yuanjian Zhang
Version undefined posted 18 December 2023
Posted
Dec 18, 2023
10.26434/chemrxiv-2023-88vng
 
Category: Energy
,
Working Paper
, Title:

Incommensurate Modulations and Perovskite Growth in LaxSr2-xMnO4−δ Affecting Solid Oxide Fuel Cell Conductivity

, Authors: Daphne Vandemeulebroucke, Maria Batuk, Amirhossein Hajizadeh, Myriam Wastiaux, Pascal Roussel, Joke Hadermann
Version undefined posted 18 December 2023
Posted
Dec 18, 2023
10.26434/chemrxiv-2023-s7m48
 
Category: Physical Chemistry
,
Working Paper
, Title:

Electrophoretic Mobility of Nanoparticles in Water

, Authors: Dmitry Matyushov
Version undefined posted 18 December 2023
Posted
Dec 18, 2023
10.26434/chemrxiv-2023-ft12w
 
Category: Polymer Science
,
Working Paper
, Title:

Hemicellulose Pyrolysis: Mechanism and Kinetics of Functionalized Xylopyranose

, Authors: Leandro Ayarde Henríquez, Jacopo Lupi, Stephen Dooley
Version undefined posted 18 December 2023
Posted
Dec 18, 2023
10.26434/chemrxiv-2023-chh0m-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

(Supra)molecular adaptation by coupled stimuli

, Authors: Torsten Dünnebacke, Niklas Niemeyer, Sebastian Baumert, Sebastian Hochstädt, Lorenz Borsdorf, Michael Ryan Hansen, Johannes Neugebauer, Gustavo Fernández
Version undefined posted 18 December 2023
Posted
Dec 18, 2023
10.26434/chemrxiv-2023-99vx3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Diverse Amine-Acid Coupling Reactions Modulate the Potency of BRD4 PROTACs

, Authors: Andrew McGrath, Haiyan Huang, Jean-Francois Brazeau, Zirong Zhang, Nadeem A. Vellore, Lu Zhu, Zhicai Shi, Jennifer D. Venable, Christine Gelin, Tim Cernak
Version undefined posted 18 December 2023
Posted
Dec 18, 2023
10.26434/chemrxiv-2023-bh0d1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Organocatalytic Desymmetrization Prompts Central-to-Planar Chirality Transfer to [2.2]Paracyclophanes

, Authors: Vojtěch Dočekal, Filip Koucký, Ivana Císařová, Jan Veselý
Version undefined posted 18 December 2023
Posted
Dec 18, 2023
10.26434/chemrxiv-2023-fkvmc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Encoding Protein-Ligand Interactions: Binding Affinity Prediction with Multigraph-based Modeling and Graph Convolutional Network

, Authors: Nedra Mekni, Hosein Fooladi, Ugo Perricone, Thierry Langer
Version undefined posted 18 December 2023
Posted
Dec 18, 2023
10.26434/chemrxiv-2023-bvps7-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

The Role of Protons in and Around Biradicals for Cross-Effect Dynamic Nuclear Polarization

, Authors: Satyaki Chatterjee, Amrit Venkatesh, Snorri Thor Sigurdsson, Frederic Mentink-Vigier
Version undefined posted 18 December 2023
Posted
Dec 18, 2023
10.26434/chemrxiv-2023-0b4fn-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

EPD-iSCAT: Electrophoretic Mass Photometry

, Authors: Matthew Kowal, Teresa Seifried, Carraugh Brouwer, Hooman Tavakolizadeh, Erik Olsén, Edward Grant
Version undefined posted 18 December 2023
Posted
Dec 18, 2023
10.26434/chemrxiv-2023-ddzfc-v2
 
Category: Materials Science
,
Working Paper
, Title:

Machine-learning prediction of exciton binding energies in two-dimensional materials for photonics application

, Authors: Zhengliang Lin, Jingze Liu, Sijing Zhong, Kristine Hsiao, Xi Chen
Version undefined posted 18 December 2023
Posted
Dec 18, 2023
10.26434/chemrxiv-2023-ngb5z-v2
 
Category: Materials Science
,
Working Paper
, Title:

Pyrylium- and pyridinum-based ionic liquids as friction modifiers for greases

, Authors: Miguel Chacon Teran, Cinderella Moustafa, Joanne Luu, Ashlie Martini, Michael Findlater
Version undefined posted 18 December 2023
Posted
Dec 18, 2023
10.26434/chemrxiv-2023-p59c1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Decarboxylative C N coupling of 2,2-difluorobicyclo[1.1.1]pentane (BCP-F2) building blocks

, Authors: Xiaoshen Ma, Joanna Chen, Bryce Gaskins
Version undefined posted 18 December 2023
Posted
Dec 18, 2023
10.26434/chemrxiv-2023-9nqnw
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accessing the Electronic Structure of Liquid Crystalline Semiconductors with Bottom-Up Electronic Coarse-Graining

, Authors: Chun-I Wang, Charlie Maier, Nicholas Jackson
Version undefined posted 18 December 2023
Posted
Dec 18, 2023
10.26434/chemrxiv-2023-8nshs
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Molecular Dynamics Simulation Study of the Effects of βGln114 Mutation on the Dynamic Behavior of the Catalytic Site of the Tryptophan Synthase

, Authors: Anupom Roy, Mikko Karttunen
Version undefined posted 18 December 2023
Posted
Dec 18, 2023
10.26434/chemrxiv-2023-4bhpv
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic performance of supported Ni in the hydrodesulfurization of dibenzothiophene

, Authors: Rodrigo Valderrama-Zapata, Julieth T. García-Sánchez, Omar J. Vargas-Montañez, Sergio A. Rincón-Ortiz, Iván D. Mora-Vergara, David Pérez-Martínez, Edgar M. Morales-Valencia, Víctor Gabriel Baldovino Medrano
Version undefined posted 18 December 2023
Posted
Dec 18, 2023
10.26434/chemrxiv-2023-5tjnc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Computational Investigation on Eumelanin-Drug Binding in Aqueous Solution

, Authors: Sepideh Soltani, Anupom Roy, Arto Urtti, Mikko Karttunen
Version undefined posted 18 December 2023
Posted
Dec 18, 2023
10.26434/chemrxiv-2023-p16bg
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Machine Learning Based Approach to Reaction Rate Estimation

, Authors: Matthew S. Johnson, William H. Green
Version undefined posted 18 December 2023
Posted
Dec 18, 2023
10.26434/chemrxiv-2022-c98gc-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Review
, Title:

Catalytic converters: Enhancing Green Chemistry and Their Technological Implications

, Authors: Mohammad Farhan
Version undefined posted 18 December 2023
Posted
Dec 18, 2023
10.26434/chemrxiv-2023-n3w5z-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Facial Selectivity in Mechanical Bond Formation: Axially Chiral Enantiomers and Geometric Isomers from a Simple Prochiral Macrocycle

, Authors: Andrea Savoini, Peter Gallagher, Abed Saady, John Maynard, Patrick Butler, Graham Tizzard, Stephen Goldup
Version undefined posted 18 December 2023
Posted
Dec 18, 2023
10.26434/chemrxiv-2023-60b2b-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Structure of poly(ionic liquid)s in solutions: a small angle scattering study

, Authors: Carlos G. Lopez, Atsushi Matsumoto, Anish Gulati, Can Hou, Yuna Mizutani, Hiroto Osada, Yume Tao, Kakeru Fujii, Walter Richtering, Takaichi Watanabe
Version undefined posted 18 December 2023
Posted
Dec 18, 2023
10.26434/chemrxiv-2023-hgvj4
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Emerging Targets and Therapeutics in Immuno-Oncology Landscape: Insights from Natural Language Processing Analysis

, Authors: Kavita Iyer, Julian Ivanov, Rumiana Tenchov, Krittika Ralhan, Yacidzohara Rodriguez, Janet Sasso, Sabina Scott, Qiongqiong Zhou
Version undefined posted 18 December 2023
Posted
Dec 18, 2023
10.26434/chemrxiv-2023-bpvfq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predicting Molecular Trajectories using Machine Learning Methods

, Authors: Sonny Young
Version undefined posted 18 December 2023
Posted
Dec 18, 2023
10.26434/chemrxiv-2023-jh199
 
Category: Chemical Education
,
Working Paper
, Title:

Reproducing an innovation environment in the classroom. A strategy to promote creativity in Chemical Engineering education

, Authors: Ronald Marquez, Laura Tolosa, Ruben Gomez, Cesar Izaguirre, Leonardo Rennola, Johnny Bullon, Beatriz Sandia
Version undefined posted 18 December 2023
Posted
Dec 18, 2023
10.26434/chemrxiv-2023-lbqv5
 
Category: Physical Chemistry
,
Working Paper
, Title:

Studying Cation Exchange in {Cr7Co} Pseudorotaxanes: Preparatory Studies for Making Hybrid Molecular Machines

, Authors: Tom Bennett, Niklas Geue, Grigore Timco, George Whitehead, Inigo Vitorica-Yrezabal, Perdita Barran, Eric McInnes, Richard Winpenny
Version undefined posted 18 December 2023
Posted
Dec 18, 2023
10.26434/chemrxiv-2023-bc339
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Computational Research on Ag(I)-Catalyzed Cubane Rearrangement: Mechanism, Metal and Counteranion Effect, Ligand Engineering and Post-Transition State Desymmetrization

, Authors: Yumiao Ma
Version undefined posted 18 December 2023
Posted
Dec 18, 2023
10.26434/chemrxiv-2023-6nzrj
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A red-shifted donor-acceptor hemicyanine-based probe for mitochondrial pH in live cells

, Authors: Fouzia Kalim, Sivaraman Gandhi, Arati Ramesh, Sufi O. Raja, Akash Gulyani
Version undefined posted 18 December 2023
Posted
Dec 18, 2023
10.26434/chemrxiv-2023-51js9
 
Category: Physical Chemistry
,
Working Paper
, Title:

Orientation of a model PAS-domain protein at a polyelectrolyte surface via chiral vibrational spectroscopy and molecular dynamics simulations

, Authors: Bogar Ferenc, Horvath Janos, Zoltan Nasztor, Mark Mero, Szilvia Krekic, Andras Der, Zsuzsanna Heiner
Version undefined posted 18 December 2023
Posted
Dec 18, 2023
10.26434/chemrxiv-2023-tb1z1
 
Category: Catalysis
,
Working Paper
, Title:

Importance of Site Diversity and Connectivity in Electrochemical CO Reduction on Cu

, Authors: Chansol Kim, Nitish Govindarajan, Sydney Hemenway, Junho Park, Anya Zoraster, Calton Kong, Rajiv Prabhakar, Joel Varley, Hee-Tae Jung, Christopher Hahn, Joel Ager
Version undefined posted 18 December 2023
Posted
Dec 18, 2023
10.26434/chemrxiv-2023-fqks5
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

N–Cα Bond Cleavage Catalyzed by a Multinuclear Iron Oxygenase from a Divergent Methanobactin-like RiPP Gene Cluster

, Authors: Vasiliki T. Chioti, Kenzie A. Clark, Mohammad R. Seyedsayamdost
Version undefined posted 18 December 2023
Posted
Dec 18, 2023
10.26434/chemrxiv-2023-b3k7g
 
Category: Materials Science
,
Working Paper
, Title:

Graph network-based simulation of multicellular dynamics driven by polymer brush-modified cellulose nanofibers

, Authors: Chiaki Yoshikawa, Duc Anh Nguyen, Tadashi Nakaji-Hirabayashi, Ichigaku Takigawa, Hiroshi Mamitsuka
Version undefined posted 18 December 2023
Posted
Dec 18, 2023
10.26434/chemrxiv-2023-9ll6s
 
Category: Materials Chemistry
,
Working Paper
, Title:

Accelerating materials discovery by high-throughput GIWAXS characterization of quasi-2D formamidinium metal halide perovskites

, Authors: Jonghee Yang, Juanita Hidalgo, Donghoon Song, Sergei V. Kalinin, Juan-Pablo Correa-Baena, Mahshid Ahmadi
Version undefined posted 19 December 2023
Posted
Dec 19, 2023
10.26434/chemrxiv-2023-x7sfr-v3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Enhancing mass transport to accelerate photoreactions and enable scale-up

, Authors: Florian Gaulhofer, Markus Metzger, Alexander Peschl, Dirk Ziegenbalg
Version undefined posted 19 December 2023
Posted
Dec 19, 2023
10.26434/chemrxiv-2023-xgl68-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enhancing Structural Control in Covalent Organic Frameworks through Steric Interaction-Driven Linker Design

, Authors: Alena Winter, Farzad Hamdi, Andreas Eichhöfer, Kay Saalwächter, Panagiotis Kastritis, Frederik Haase
Version undefined posted 19 December 2023
Posted
Dec 19, 2023
10.26434/chemrxiv-2023-qxrnb-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Groebke Blackburn Bienaymé-mediated multi-component synthesis of selective HDAC6 inhibitors with anti-inflammatory properties

, Authors: Fabian Kraft, Jana Enns, Irina Honin, Jonas Engelhardt, Andrea Schöler, Shannon Smith, Jens Meiler, Linda Schäker-Hübner, Günther Weindl, Finn Kristian Hansen
Version undefined posted 19 December 2023
Posted
Dec 19, 2023
10.26434/chemrxiv-2023-dh131-v2
 
Category: Materials Science
,
Working Paper
, Title:

Spectroscopy of yttrium scandate doped with ytterbium ion

, Authors: Olimkhon Alimov, Maksim Doroshenko, Elena Dobretsova, Ksenia Pierpoint, Sergey Rusanov, Vitaly Kashin, Vladimir Tsvetkov
Version undefined posted 19 December 2023
Posted
Dec 19, 2023
10.26434/chemrxiv-2023-kxpj1-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Highly NIR-II Scattering Gold Superclusters for Intravascular Optical Coherence Tomography Molecular Imaging

, Authors: Nicholas D. Calvert, Joshua Baxter, Aidan A. Torrens, Jesse Thompson, Alexia Kirby, Jaspreet Walia, Spyridon Ntais, Eva Hemmer, Pierre Berini, Benjamin Hibbert, Lora Ramunno, Adam J. Shuhendler
Version undefined posted 19 December 2023
Posted
Dec 19, 2023
10.26434/chemrxiv-2023-hnr3g-v2
 
Category: Nanoscience
,
Working Paper
, Title:

The Effect of Particle Size on the Optical and Electronic Properties of Hydrogenated Silicon Nanoparticles

, Authors: Eimear Madden, Martinus Antonius Zwijnenburg
Version undefined posted 19 December 2023
Posted
Dec 19, 2023
10.26434/chemrxiv-2023-2s07m-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

High spatial and temporal resolution simulations of methane column loadings due to routine emissions and emission events in oil and gas regions

, Authors: Ling Huang, Shannon Stokes, Qining Chen, Felipe Cardoso-Saldaña, David Allen
Version undefined posted 19 December 2023
Posted
Dec 19, 2023
10.26434/chemrxiv-2023-x9m80-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Hydrogen Bonding, Electron Transfer and Orbital Interactions between RDX and Al3O3-: Forces governing the initial encounter

, Authors: FATMA AHU AKIN
Version undefined posted 19 December 2023
Posted
Dec 19, 2023
10.26434/chemrxiv-2023-83fl8-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Development of a cascade reaction to access complex tetrahydro-3,4'-biisoquinoline

, Authors: MOMAR TOURE, Saul Jaime-Figueroa, George Burslem, Philipp Cromm, Gaspard Hedouin, Craig Crews
Version undefined posted 19 December 2023
Posted
Dec 19, 2023
10.26434/chemrxiv-2023-v9kpm
 
Category: Catalysis
,
Working Paper
, Title:

Ultrafast Excited State Dynamics for FeCl3 as an Efficient Photo-Oxidant

, Authors: Ahmed M. El-Zohry, Ravi Venkatraman, Amal Tolba, Radek Cibulka
Version undefined posted 19 December 2023
Posted
Dec 19, 2023
10.26434/chemrxiv-2023-zbcgc
 
Category: Organic Chemistry
,
Working Paper
, Title:

Blue Light-Induced 1,2-Aminochlorination of Olefins using Dichlorocarbamates

, Authors: Sini Irvankoski, Michael Davenport, Daniel Ess, Juha Siitonen
Version undefined posted 19 December 2023
Posted
Dec 19, 2023
10.26434/chemrxiv-2023-7t1fx
 
Category: Organic Chemistry
,
Working Paper
, Title:

Modular synthesis of alkyl chlorides via visible light mediat-ed dual catalyzed aryl-chlorination of alkenes

, Authors: Matthew Gaunt, Bo Li, Ala Bunescu, Daniel Drazen, Katherine Rolph
Version undefined posted 19 December 2023
Posted
Dec 19, 2023
10.26434/chemrxiv-2023-3gjj2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Co-evolved ligands to ORF8. Could they reduce SARS-COV-2-excesive inflammation?

, Authors: Melissa Bello-Perez, Julio Coll
Version undefined posted 19 December 2023
Posted
Dec 19, 2023
10.26434/chemrxiv-2023-6r8s7-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Defect-Engineered Metal−Organic Frameworks as Bioinspired Heterogeneous Catalysts for Amide Bond Formation

, Authors: Bayu Ahmad, Ronald Jerozal, Sijing Meng, Tristan Lambert, Phillip Milner
Version undefined posted 19 December 2023
Posted
Dec 19, 2023
10.26434/chemrxiv-2023-65k97
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ni0(cod)(dq) (COD: 1,5-cycloctadiene; DQ: duroquinone) complex as a catalyst precursor for oligothiophene and polythiophene synthesis

, Authors: Naoki Noda, Seiha Yamaoka, Ukyo Ogi, Masaki Horie, Kentaro Okano, Atsunori Mori
Version undefined posted 19 December 2023
Posted
Dec 19, 2023
10.26434/chemrxiv-2023-tzf48-v3
 
Category: Materials Science
,
Working Paper
, Title:

Probing the 13C nuclear spin relaxation of diamond nanoparticles with solid-state NMR

, Authors: Subhasish Chatterjee
Version undefined posted 19 December 2023
Posted
Dec 19, 2023
10.26434/chemrxiv-2023-ml3wd
 
Category: Catalysis
,
Working Paper
, Title:

Simplifying Access to Targeted Protein Degraders via Ni-Electrocatalytic Cross-Coupling

, Authors: Philipp Neigenfind, Luca Massaro, Áron Péter, Andrew Degnan, Megan Emmanuel, Martins Oderinde, Chi He, David Peters, Tamara Ewing, Yu Kawamata, phil baran
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-xgt42
 
Category: Organic Chemistry
,
Review
, Title:

A Cationic Catechol Derivative Binds Anions in Competitive Aqueous Media

, Authors: Rosemary Goodwin, Nicholas White
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-948wb
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Pincer-ligated Iridium Complexes with Low-Field Ancillary Ligands: Complexes of (iPrPCP)IrCl2 and Comparison with (iPrPCP)IrHCl

, Authors: Ashish Parihar, Thomas J. Emge, Alan S. Goldman
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-5l8mq
 
Category: Polymer Science
,
Working Paper
, Title:

Polyethylene Materials Bearing In-chain Mechanophores

, Authors: Xiaohui Zhang, Yajun Zhao, Meng Chen, Shan Tang
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-28rqm
 
Category: Polymer Science
,
Working Paper
, Title:

Effect of Pre-Damage on the Fracture Energy of Double-Network Hydrogels

, Authors: Yong Zheng, Yiru Wang, Tasuku Nakajima, Jian Ping Gong
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-hnvw4
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Supercritical CO2 as the carbon source and reaction medium for methanethiol synthesis in primordial subseafloor

, Authors: Norio Kitadai, Takazo Shibuya, Hisahiro Ueda, Eiji Tasumi, Satoshi Okada, Ken Takai
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-00522
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

One chiral fingerprint to find them all

, Authors: Markus Orsi, Jean-Louis Reymond
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-33j02
 
Category: Polymer Science
,
Working Paper
, Title:

CNCs and CeO2 as organic-inorganic additives to enhance HPC bio-polymer wood coatings against photochemical degradation

, Authors: Monireh Moradienayat, Danial Harandi, Zarah Walsh-Korb
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-c7xgw
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Enumeration, Nomenclature and Stability Rules of Carbon Nanobelts

, Authors: Yang Wang, Yi Zhou, Ke Du
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-85ww5
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Cyclic ion mobility for hydrogen/deuterium exchange-mass spectrometry applications

, Authors: Damon Griffiths, Malcolm Anderson, Keith Richardson, Satomi Inaba-Inoue, William J. Allen, Ian Collinson, Konstantinos Beis, Michael Morris, Kevin Giles, Argyris Politis
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-gzfhv
 
Category: Catalysis
,
Working Paper
, Title:

Enantioselective Synthesis of Pyrrolidines by Imidodiphosphorimidate (IDPi)-catalysed anti-hydroamination of alkenes

, Authors: Ulrich Hennecke, Sudip Guria, Alexander N. Volkov, Raffi Khudaverdyan, Ruben Van Lommel, Constantin G. Daniliuc, Frank De Proft
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-v0r6h
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Oxygen Chemistry in Polymer Fouling: Insights from Multiphase Detailed Kinetic Modeling

, Authors: Hao-Wei Pang, Xiaorui Dong, William H. Green
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-gk9ks
 
Category: Catalysis
,
Working Paper
, Title:

Sustainable Electrosynthesis of Cyclohexanone Oxime through Nitrate Reduction on a Zn-Cu Alloy Catalyst

, Authors: Jonathan Sharp, Anna Ciotti, Hayley Andrews, Shaktiswaran Udayasurian, Max García-Melchor, Tengfei Li
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-q265h
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Cedric Hervieu, Mariia S. Kirillova, Yawen Hu, Sergio Cuesta-Galisteo, Estíbaliz Merino, Cristina Nevado
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2022-jvxj1-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Integration of generative machine learning with the heuristic crystal structure prediction code FUSE

, Authors: Christopher M. Collins, Hasan M. Sayeed, George R. Darling, John B. Claridge, Taylor D. Sparks, Matthew J. Rosseinsky
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-5b1ch
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Computational Workflow for Refining AF2 Models in Drug Design Using Kinetic and Thermodynamic Binding Calculations: A Case Study for the Unresolved Inactive human Adenosine A3 Receptor

, Authors: Antonios Kolocouris, Margarita Stampelou, Graham Ladds
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-llhdq
 
Category: Physical Chemistry
,
Working Paper
, Title:

Isotope-edited variable temperature infrared spectroscopy for measuring transition temperatures of single A-T Watson-Crick base pairs in DNA duplexes

, Authors: Hao-Che Peng, Shrijaa Mohan, Muhammad T. Huq, Julie A. Bull, Troy Michaud, Turner C. Piercy, Stefan Hilber, Ashan Wettasinghe, Jason Slinker, Christoph Kreutz, Allison L. Stelling
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-q98f8
 
Category: Catalysis
,
Working Paper
, Title:

Formation and Stability of μ2-Peroxo on Titanosilicates, Anatase and Rutile: Implications for Zeotype Catalysts

, Authors: Lukas Lätsch, Imke B. Müller, Christoph J. Kaul, Trees De Baerdemaeker, Andrei-Nicolae Parvulescu, Karsten Seidel, Natalia Trukhan, J. Henrique Teles, Christophe Copéret
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-wsj63
 
Category: Catalysis
,
Working Paper
, Title:

Cooperative Fe/Co Catalyzed Remote Desaturation for the Synthesis of Unsaturated Amide Derivatives

, Authors: Yanjun Wan, Emmanuel Ramirez, Ayzia Ford, Harriet K. Zhang, Jack R. Norton, Gang Li
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-27mjd
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Mechanical and Thermal Properties of PET-HDPEb-rk Hybrid Composites from Kenaf and Rice husk Fibre; Reinforced with PETand HDPEb Blend.

, Authors: Emmanuel Kambai Duniya, Ibrahim Mohammed Inuwa, Hauwa M Mustafa
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-lc0wb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Balancing Group I Monoatomic Ion-Polar Compound Interactions for Condensed Phase Simulation in the Polarizable Drude Force Field

, Authors: Yiling Nan, Alex MacKerell
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-gft5p
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Lead-based paint detection using perovskite fluorescence and X-ray fluorescence

, Authors: Alexander van Geen, Lukas Helmbrecht, Eric Ritter, Ernest Kouassi Ahoussi, Petanki Soro, Jacques Gardon, Willem Noorduin
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-ctlbz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A critical analysis of chemical and electrochemical oxidation mechanisms in Li-ion batteries

, Authors: Evan Walter Clark Spotte-Smith, Sudarshan Vijay, Thea Bee Petrocelli, Bernardine L.D. Rinkel, Bryan D. McCloskey, Kristin A. Persson
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-qr36w-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Evolution of Complex Chemical Mixtures Reveals Combinatorial Compression and Population Synchronicity

, Authors: Kavita Matange, Vahab Rajaei, Pau Capera-Aragonès, John T Costner, Adelaide Robertson, Jennifer Seoyoung Kim, Anton S Petrov, Jessica C. Bowman, Loren Dean Williams, Moran Frenkel Pinter
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2022-s3cr2-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Effects of Surface Area and Particle Size of Graphite and Graphene Nanoplatelets on Their Oxidation and Subsequent Use in the Modification of Asphalt Binder

, Authors: Dineshkumar Sengottuvelu, Hashem Khaled Almashaqbeh, Mohammed Majdoub, Avijit Pramanik, Grace Rushing, Jesse Doyle, Sasan Nouranian, Paresh C. Ray, Mine G. Ucak-Astarlioglu, Ahmed Al-Ostaz
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-cz5kp
 
Category: Organic Chemistry
,
Working Paper
, Title:

Scaffold-Oriented Asymmetric Catalysis: Conformational Modulation of Transition State Multivalency during a Catalyst-Controlled Assembly of a Pharmaceutically Relevant Atropisomer

, Authors: Nicolo Tampellini, Brandon Mercado, Scott Miller
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-fjfth
 
Category: Physical Chemistry
,
Working Paper
, Title:

Crystallization of n-alkanes under anisotropic nano-confinement in lipid bilayers

, Authors: Anika Wurl, Maria Ott, Christian Schwieger, Tiago M. Ferreira
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-ljjt7
 
Category: Nanoscience
,
Working Paper
, Title:

Sphingomyelinase-responsive nanomicelles for targeting atherosclerosis

, Authors: María Muñoz-Hernando, Paula Nogales, Irene Fernández-Barahona, Jesús Ruiz-Cabello, Jacob F. Bentzon, Fernando Herranz
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-9qlwd
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Prebiotic Selection of β-Furanoside-5'-Phosphate as the Sole Configuration toward the Synthesis of Extant RNA

, Authors: Ze-Run Zhao, Hao-Xing Xu, Cheng-Cheng Gu, Qian-Qian Chen, Xiao Wang
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-vzfd6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A new protein-ligand docking software with an improved method of molecular conformation optimization

, Authors: Rafael Temirgaliev, Dmitry Pavlov
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-jh1kk
 
Category: Energy
,
Working Paper
, Title:

Pure Water Splitting Driven by Overlapping Electric Double Layers

, Authors: Haosen Xu, Jianbo Zhang, Michael Eikerling, Jun Huang
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-3zg5f
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Alared: environmentally sensitive fluorescent red amino acid for biomolecular interaction studies and live-cell imaging of bioactive peptides

, Authors: Antoine Mirloup, Yann Berthomé, Stéphanie Riché, Patrick Wagner, Fabien Hanser, Arthur Laurent, Xavier Iturrioz, Catherine Llorens-Cortes, Julie Karpenko, Dominique Bonnet
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-0xs54
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ru(II)-Catalyzed C(sp2)–H Activation Annulation: Synthesis of Fluorescent Benzoisoquinolonyl Acetate/Peptides from N-Arylamides and Ethyne at Room Temperature

, Authors: Nagendra Sharma, Manish K Gupta, Ankita Panda
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-1xg8h
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Exploring the Structure-Activity-Relationship of the ‘B’-ring in Diaryl Ether-Based paFabV Inhibitors

, Authors: Radu-George Bulai, Sofie Heylen, Maria Cremonini, Eveline Lescrinier, Jef Rozenski, Joleen Masschelein, Peter Verwilst
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-5rgkp
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Exploring the Conformational Landscape of Poly(L-lysine) Dendrimers using Ion Mobility Mass Spectrometry

, Authors: Xudong Wang, Florian Benoit, Junxiao Dai, Niklas Geue, Anthony Bristow, Richard England, Perdita Barran
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-jvp7r
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Process Development and Manufacture of the Core Starting Material of Adagrasib (MRTX849)

, Authors: Thomas Scattolin, Dinesh Paymode, David Snead, Zhichao Lu, Stanley Yu, Maxime Robert-Monpate, Maria Noelia Chao, Thomas Haas, Hanhui Wang, Xuewei Liang, Cheng-yi Chen
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-qdgj9
 
Category: Energy
,
Working Paper
, Title:

Structural Disorder Determines Capacitance in Nanoporous Carbons

, Authors: Xinyu Liu, Dongxun Lyu, Céline Merlet, Matthew Leesmith, Xiao Hua, Zhen Xu, Clare Grey, Alexander Forse
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-bd24m
 
Category: Catalysis
,
Review
, Title:

Organosilicon Biotechnology II: Biocatalysis at Silicon

, Authors: Mark B. Frampton
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-vff9v
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Foaming Prediction in Pure Liquids from Dimensionless Numbers Inspired by the Theory of Fluid Behavior for Drops

, Authors: Surya Tiwari, Robert Thompson, Wei Shi, Nicholas Siefert, David Hopkinson, Janice Steckel
Version undefined posted 20 December 2023
Posted
Dec 20, 2023
10.26434/chemrxiv-2023-bwvrm
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Effectiveness of molecular fingerprints for exploring the chemical space of natural products

, Authors: Davide Boldini, Davide Ballabio, Viviana Consonni, Roberto Todeschini, Francesca Grisoni, Stephan Sieber
Version undefined posted 21 December 2023
Posted
Dec 21, 2023
10.26434/chemrxiv-2023-0m355-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Extreme fast charging and stable cycling of LiMn2O4 – Li4Ti5O12 lithium batteries by suppression of cathode phase changes

, Authors: Binayak Roy, Urbi Pal, Darcy Simondson, Cuong Nguyen, Brittany Kerr, Rosalie Hocking, Danah Al-Masri, Patrick Howlett, Maria Forsyth, Mega Kar, Douglas MacFarlane
Version undefined posted 21 December 2023
Posted
Dec 21, 2023
10.26434/chemrxiv-2023-mt0wm-v2
 
Category: Catalysis
,
Working Paper
, Title:

Achieving Decentralized, Electrified, and Decarbonized Ammonia Production

, Authors: Carlos Fernandez, Oliver Chapman, Marilyn Brown, Christian Alvarez Pugliese, Marta Hatzell
Version undefined posted 21 December 2023
Posted
Dec 21, 2023
10.26434/chemrxiv-2022-znxrn-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Implementation of FAIR Practices in Computational Metabolomics Workflows - A Case Study

, Authors: Mahnoor Zulfiqar, Michael R. Crusoe, Birgitta König-Ries, Christoph Steinbeck, Kristian Peters, Luiz Gadelha
Version undefined posted 21 December 2023
Posted
Dec 21, 2023
10.26434/chemrxiv-2023-5jxq7-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Tunable Divergent Reactivity of Aziridinium Ylides in the Synthesis of Complex Piperidines and Azetidines

, Authors: Mahzad Dehghany, Giuliana Pavaneli, Jacob Kailing, Olivia Duke, Ilia Guzei, Caroline Da Ros Montes D’Oca, Israel Fernández, Jennifer Schomaker
Version undefined posted 21 December 2023
Posted
Dec 21, 2023
10.26434/chemrxiv-2023-g8srr
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enhancing the Features of DNA Mimic Foldamers for Structural Investigations

, Authors: Valentina Corvaglia, Jiaojiao Wu, Deepak Deepak, Manuel Loos, Ivan Huc
Version undefined posted 21 December 2023
Posted
Dec 21, 2023
10.26434/chemrxiv-2023-fz84h-v2
 
Category: Catalysis
,
Working Paper
, Title:

Nickel-catalyzed Difluoromethylation of Alkene using Difluoroacetic Anhydride

, Authors: Zhenkang Ai, Hui Chen, Xuebin Liao
Version undefined posted 21 December 2023
Posted
Dec 21, 2023
10.26434/chemrxiv-2023-msgw0
 
Category: Organic Chemistry
,
Working Paper
, Title:

Triplet Excited Nitroarene Converts Linear Alkynes to Bent Ketones by Deleting a Carbon Atom

, Authors: Anirudh Dixit, Sayan K. Jana, Ayan Jati, Animesh Das, Pramod Kumar, Purusattam Dey, Netai Aditya, Koushik Sarkar, Biplab Maji
Version undefined posted 21 December 2023
Posted
Dec 21, 2023
10.26434/chemrxiv-2023-t1cvq-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Redox-active ruthenium-organic polyhedra with tunable surface functionality and porosities

, Authors: Fuerkaiti Tayier, Javier Troyano, Shun Tokuda, Zaoming Wang, Masa-aki Haga, Shuhei Furukawa
Version undefined posted 21 December 2023
Posted
Dec 21, 2023
10.26434/chemrxiv-2023-cm4hv
 
Category: Materials Science
,
Working Paper
, Title:

Nominal appearance of inverted singlet and triplet excited state behaviour induced by the presence of a higher lying triplet excited state

, Authors: Youichi Tsuchiya, Keito Mizukoshi, Masaki Saigo, Tomohiro Ryu, Keiko Kusuhara, Kiyoshi Miyata, Ken Onda, Chihaya Adachi
Version undefined posted 21 December 2023
Posted
Dec 21, 2023
10.26434/chemrxiv-2023-02jpq
 
Category: Organic Chemistry
,
Working Paper
, Title:

Bidirectional Molecular Motors by Controlling Threading and Dethreading Pathways of a Linked Rotaxane

, Authors: Hiromichi V. Miyagishi, Hiroshi Masai, Jun Terao
Version undefined posted 21 December 2023
Posted
Dec 21, 2023
10.26434/chemrxiv-2023-xsj94
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Modeling the freezing process of aqueous solutions considering thermal gradients and stochastic ice nucleation

, Authors: Leif-Thore Deck, Andraž Košir, Marco Mazzotti
Version undefined posted 21 December 2023
Posted
Dec 21, 2023
10.26434/chemrxiv-2023-6vfxk
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Pull-down assay coupled to non-target mass spectrometry analysis as a tool to identify unknown endocrine disruptive transthyretin ligands in waste and surface water

, Authors: Petra Mikusova, Zuzana Tousova, Ludek Sehnal, Jan Kuta, Katerina Grabicova, Ganna Fedorova, Martin Marek, Roman Grabic, Klara Hilscherova
Version undefined posted 21 December 2023
Posted
Dec 21, 2023
10.26434/chemrxiv-2023-40cx0
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Discerning ambiguous internal fragment assignments that are generated in top-down mass spectrometry with cyclic ion-mobility enhances protein sequence information

, Authors: Muhammad Zenaidee, Tyren Dodgen, Luke Carroll, Gene Hart-Smith
Version undefined posted 21 December 2023
Posted
Dec 21, 2023
10.26434/chemrxiv-2023-zntk5
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

New starting points for antibiotics targeting P. aeruginosa FabF discovered by crystallographic fragment screening followed by hit expansion

, Authors: Charis Georgiou, Ludvik Olai Espeland, Hemalatha Bukya, Vladyslav Yadrykhinsky, Bengt Erik Haug, Prathama Mainkar, Ruth Brenk
Version undefined posted 21 December 2023
Posted
Dec 21, 2023
10.26434/chemrxiv-2023-cwk25
 
Category: Materials Science
,
Working Paper
, Title:

Effect of Uniaxial Stack Pressure on the Performance of Nanocrystalline Electrolytes and Electrode Composites for All-Solid-State Fluoride-Ion-Batteries

, Authors: Hong Chen, Tommi Hendrik Aalto, Vanita Vanita, Oliver Clemens
Version undefined posted 21 December 2023
Posted
Dec 21, 2023
10.26434/chemrxiv-2023-4xdsp
 
Category: Organic Chemistry
,
Working Paper
, Title:

Substituent effects on the equilibria between cyclopropylcarbinyl, bicyclobutonium, homoallyl, and cyclobutyl cations

, Authors: Sean Larmore, Pier Alexandre Champagne
Version undefined posted 21 December 2023
Posted
Dec 21, 2023
10.26434/chemrxiv-2023-2j2p0
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

How Do Differences in Electronic Structure Affect the Use of Vanadium Intermediates as Mimics in Non-heme Iron Hydroxylases?

, Authors: Vyshnavi Vennelakanti, Mugyeom Jeon, Heather Kulik
Version undefined posted 21 December 2023
Posted
Dec 21, 2023
10.26434/chemrxiv-2023-7rww7
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Vibrational circular dichroism spectroscopy with a classical polarizable force field: alanine in the gas and condensed phases

, Authors: Jessica Bowles, Sascha Jähnigen, Federica Agostini, Rodolphe Vuilleumier, Anne Zehnacker, Florent Calvo, Carine Clavaguera
Version undefined posted 21 December 2023
Posted
Dec 21, 2023
10.26434/chemrxiv-2023-3zk0c-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Probing the pH-dependency of DC-SIGN/R based multivalent lectin-glycan interactions using polyvalent glycan-gold nanoparticles

, Authors: Rahman Basaran, Darshita Budhadev, Yuan Guo, Dejian Zhou
Version undefined posted 21 December 2023
Posted
Dec 21, 2023
10.26434/chemrxiv-2023-38mdw
 
Category: Materials Chemistry
,
Working Paper
, Title:

Modulated Self-Assembly of Catalytically Active Metal-Organic Nanosheets Containing Zr6 Clusters and Dicarboxylate Ligands

, Authors: Ram Prasad, Sophia Boyadjieva, Guojun Zhou, Jiangtian Tan, Francesca Firth, Sanliang Ling, Zhehao Huang, Matthew Cliffe, Jonathan Foster, Ross Forgan
Version undefined posted 21 December 2023
Posted
Dec 21, 2023
10.26434/chemrxiv-2023-6j4w1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Site-Specific Antibody Prodrugs via S-Arylation: A Bioconjugation Approach Toward Masked Tyrosine Analogues

, Authors: Jason Tao, Heemal H. Dhanjee, Michael W. Gribble Jr., Veronika Kottisch, Jacob Rodriguez, Joseph S. Brown, Holly Schmidt, Juhi Juneja, Fabienne Denhez, Peter Lee, Daša Lipovšek, Stanley Krystek, Yihong Zhang, Patrick Bousquet, Yong Zhang, Bradley L. Pentelute, Stephen L. Buchwald
Version undefined posted 22 December 2023
Posted
Dec 22, 2023
10.26434/chemrxiv-2023-n5x1l
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The carbon footprint of artificial intelligence in materials science

, Authors: Vadim Korolev, Artem Mitrofanov
Version undefined posted 22 December 2023
Posted
Dec 22, 2023
10.26434/chemrxiv-2023-zctn1-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Regio- and Chemoselective Double Allylic Substitution of Alkenyl vic-Diols

, Authors: Bocheng Chen, Lucas Pagès, Raphaël Dollet, Cyrille Kouklovsky, Sébastien Prévost, Aurélien de la Torre
Version undefined posted 22 December 2023
Posted
Dec 22, 2023
10.26434/chemrxiv-2023-c9525-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Biomimicry of Limpet Teeth with Hybrid Colloidal Liquid Crystals: Mechanical Enhancement by Structural Orderliness from Self-Assembly

, Authors: hongbo zhao, Renjun Pei, Pei-Xi Wang
Version undefined posted 22 December 2023
Posted
Dec 22, 2023
10.26434/chemrxiv-2023-h5fdl
 
Category: Physical Chemistry
,
Working Paper
, Title:

Probing the Interfacial Structure of Aqueous Surfactants through Helium Atom Evaporation

, Authors: Xiao-Fei Gao, David Hood, Timothy Bertram, Gilbert Nathanson
Version undefined posted 22 December 2023
Posted
Dec 22, 2023
10.26434/chemrxiv-2023-14n8g
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Crucial Effect of Surface Oxygen Species on CO2 Electroreduction Performance in Ti@Cu Single Atom Alloys

, Authors: Xue-long Zhang, Zhi-jun Wu, Wei Zhang, Fu-li Sun, Cun-biao Lin, Wen-xian Chen, Gui-lin Zhuang
Version undefined posted 22 December 2023
Posted
Dec 22, 2023
10.26434/chemrxiv-2023-pwtlp
 
Category: Catalysis
,
Working Paper
, Title:

A Bimolecular Homolytic Substitution-Enabled Platform for Multicomponent Cross-Coupling of Unactivated Alkenes

, Authors: Fei Cong, Guo-Quan Sun, Si-Han Ye, Rui Hu, Weidong Rao, Ming Joo Koh
Version undefined posted 22 December 2023
Posted
Dec 22, 2023
10.26434/chemrxiv-2023-mpqdw
 
Category: Polymer Science
,
Working Paper
, Title:

Studies on circular dichroism behaviors of aggregated poly(1,4-phenylene)s with head-to-tail regioregularity

, Authors: Rikuya Tanaka, Seiha Yamaoka, Shuichi Ikeda, Kentaro Okano, Masaki Horie, Hideto Minami, Nozomu Suzuki, Atsunori Mori
Version undefined posted 22 December 2023
Posted
Dec 22, 2023
10.26434/chemrxiv-2023-mmns2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Microfluidic-driven short peptides hydrogels with optical waveguiding property

, Authors: Ana M. Garcia, Juan A. Garcia-Romero, Sara H. Mejias, Pilar Prieto, Vittorio Saggiomo, Aldrik H. Velders, M. Laura Soriano, Victor Ruiz-Díez, Juan Cabanillas-González, M. Victoria Gomez
Version undefined posted 22 December 2023
Posted
Dec 22, 2023
10.26434/chemrxiv-2023-x1hlv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

CIME4R: Exploring iterative, AI-guided chemical reaction optimization campaigns in their parameter space

, Authors: Christina Humer, Rachel Nicholls, Henry Heberle, Moritz Heckmann, Michael Pühringer, Thomas Wolf, Maximilian Lübbesmeyer, Julian Heinrich, Julius Hillenbrand, Giulio Volpin, Marc Streit
Version undefined posted 22 December 2023
Posted
Dec 22, 2023
10.26434/chemrxiv-2023-218lq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Diffuse basis functions for explicitly correlated calculations on the heavy p-block: aug-cc-pVnZ-PP-F12 sets for Ga–Kr, In–Xe, and Tl–Rn

, Authors: Grant Hill
Version undefined posted 22 December 2023
Posted
Dec 22, 2023
10.26434/chemrxiv-2023-kwpqc
 
Category: Chemical Education
,
Working Paper
, Title:

Instructor listening during lecture: A case from introductory chemistry

, Authors: Lara Appleby, Julia Gouvea, Ira Caspari-Gnann, Roger Tobin, David Hammer
Version undefined posted 22 December 2023
Posted
Dec 22, 2023
10.26434/chemrxiv-2023-7x71w
 
Category: Organic Chemistry
,
Working Paper
, Title:

On the Valorisation of Chitin-Derived Furans by Ball Milling.

, Authors: Renan Mattioli, Camila Santos, Bruna De Souza, Pedro Branco, Robert Bolt, Sarah Raby-Buck, Tadeu Cabral, Claúdio Tormena, Duncan Browne, Julio Pastre
Version undefined posted 22 December 2023
Posted
Dec 22, 2023
10.26434/chemrxiv-2023-h2cb8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Transfer Learning Graph Representations of Molecules for pKa, 13C-NMR, and Solubility

, Authors: Amer Marwan El Samman, Stefano De Castro, Brooke Morton, Stijn De Baerdemacker
Version undefined posted 22 December 2023
Posted
Dec 22, 2023
10.26434/chemrxiv-2023-hfcm5-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Identification of hydrocarbon sulfonates as previously overlooked transthyretin ligands in the environment

, Authors: Yufeng Gong, Jianxian Sun, Holly Barrett, Hui Peng
Version undefined posted 22 December 2023
Posted
Dec 22, 2023
10.26434/chemrxiv-2023-lzgfb-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Review
, Title:

Nanocellulose in Textiles: A Potential Resource for Sustainable Textile Manufacturing

, Authors: Sayam
Version undefined posted 22 December 2023
Posted
Dec 22, 2023
10.26434/chemrxiv-2023-94r25-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Scalable Quasi-divided Cell Operation using Spinning Cylinder Electrode Technology: Multigram Electrochemical Synthesis of an Axinitib Intermediate

, Authors: Bhanwar K. Malviya, Eric C. Hansen, Caleb J. Kong, Joseph Imbrogno, Jenson Verghese, Steven M. Guinness, Chase A. Salazar, Jean-Nicolas Desrosiers, C. Oliver Kappe, David Cantillo
Version undefined posted 22 December 2023
Posted
Dec 22, 2023
10.26434/chemrxiv-2023-m908q
 
Category: Organic Chemistry
,
Working Paper
, Title:

Thermal vs. Visible-Light Photoredox-Catalyzed Cascade Radical Cyclization Involving SO2 Fixation to Access 6-Alkylsulfonylmethyl Phenanthridines

, Authors: Tonish Kumar Sahu, Abhay Kumar Vishwakarma, Vidyanshu Kumar, Rahimuddin Khan, Tabrez Khan
Version undefined posted 22 December 2023
Posted
Dec 22, 2023
10.26434/chemrxiv-2023-j53bc
 
Category: Materials Science
,
Working Paper
, Title:

Computational Insights into the Thermophysical, Conformational and Electronic Properties of Diketopyrrolopyrrole and Isoindigo Based Semiconducting Polymers

, Authors: Maryam Kosar, Abd Al-Aziz Abu-Saleh, Angela Awada, Susanna Vu, Simon Rondeau-Gagné, John Trant
Version undefined posted 22 December 2023
Posted
Dec 22, 2023
10.26434/chemrxiv-2023-kk029
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational Prediction of an Antimony-based n-type Transparent Conducting Oxide: F-doped Sb2O5

, Authors: Ke Li, Joe Willis, Seán R. Kavanagh, David O. Scanlon
Version undefined posted 22 December 2023
Posted
Dec 22, 2023
10.26434/chemrxiv-2023-8l7pb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Spin-Forbidden Formation of Amide Molecules in the Interstellar Medium

, Authors: Amir Mirzanejad, Sergey Varganov
Version undefined posted 22 December 2023
Posted
Dec 22, 2023
10.26434/chemrxiv-2023-tnfnl
 
Category: Organic Chemistry
,
Working Paper
, Title:

Convenient one-pot synthesis and biological evaluation of novel 3,5-dimethyl-1H-pyrazole-1-carbothiohydrazide derivatives as new anti-tumor agents against both liver carcinoma (HepG2) and lung carcinoma (A549) cell lines

, Authors: Marwa Fouad, Mahmoud Elaasser
Version undefined posted 22 December 2023
Posted
Dec 22, 2023
10.26434/chemrxiv-2023-dkr1h
 
Category: Catalysis
,
Working Paper
, Title:

Homo- to Co-Polyester Conversion in the Absence of Reagents Fa-cilitated by a Dual Catalytic Process Involving Hydrogen Borrowing

, Authors: Frederik Rummel, Afiq Anuar, Yu Qiang, Frerk-Ulfert Wehmeyer, Matthias Rohmer, Matthias Vogt, Frederik Haase, Wolfgang Binder, Kay Saalwächter, Thomas Thurn-Albrecht, Robert Langer
Version undefined posted 22 December 2023
Posted
Dec 22, 2023
10.26434/chemrxiv-2023-278n2-v3
 
Category: Catalysis
,
Working Paper
, Title:

Exploring the Mechanism of the Electrochemical Polymerization of CO2 to hard carbon over CeO2 (110)

, Authors: Florian Keller, Johannes Döhn, Axel Gross, Michael Busch
Version undefined posted 22 December 2023
Posted
Dec 22, 2023
10.26434/chemrxiv-2023-sjqz5-v2
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Spaces of mathematical chemistry

, Authors: Guillermo Restrepo
Version undefined posted 22 December 2023
Posted
Dec 22, 2023
10.26434/chemrxiv-2023-4bmwq
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Deformation of Nanoporous Carbons Induced By Multicomponent Adsorption: Insight from the SAFT-DFT Model

, Authors: Nicholas J. Corrente, Elizabeth L. Hinks, Aastha Kasera, Alexander V. Neimark
Version undefined posted 22 December 2023
Posted
Dec 22, 2023
10.26434/chemrxiv-2023-539mn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Controlling Reactivity and Selectivity in the Mizoroki-Heck Reaction: High Throughput Evaluation of 1,5-Diaza-3,7-diphosphacyclooctane Ligands

, Authors: Eric Isbrandt, Devon Chapple, Nguyen Thien Phuc Tu, Victoria Dimakos, Anne Marie Beardall, Paul Boyle, Christopher Rowley, Johanna Blacquiere, Stephen Newman
Version undefined posted 22 December 2023
Posted
Dec 22, 2023
10.26434/chemrxiv-2023-t9p7j
 
Category: Materials Science
,
Working Paper
, Title:

Shear-Induced Cyclo-Reversion Leading to Shear-Thinning and Autonomous Self-Healing in an Injectable, Shape-Holding Collagen Hydrogel

, Authors: Mahsa Jamadi Khiabani, Sareh Soroushzadeh, Ardeshir Talebi, Ayan Samanta
Version undefined posted 22 December 2023
Posted
Dec 22, 2023
10.26434/chemrxiv-2023-n4hlx
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Reversibly reactive affinity selection mass spectrometry enables maturation of covalent peptides

, Authors: Peiyuan Zhang, Xiyun Ye, John C.K. Wang, Hannah T. Baddock, Zena Jensvold, Ian Foe, Andrei Loas, Dan L. Eaton, Qi Hao, Aaron H. Nile, Bradley L. Pentelute
Version undefined posted 22 December 2023
Posted
Dec 22, 2023
10.26434/chemrxiv-2023-2ts17
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Harvesting Chemical Understanding with Machine Learning and Quantum Computers

, Authors: Shubin Liu
Version undefined posted 22 December 2023
Posted
Dec 22, 2023
10.26434/chemrxiv-2023-fwlzj
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Machine Learning Guided AQFEP: A Fast & Efficient Absolute Free Energy Perturbation Solution for Virtual Screening

, Authors: Jordan E. Crivelli-Decker, Zane Beckwith, Gary Tom, Ly Le, Sheenam Khuttan, Romelia Salomon-Ferrer, Jackson Beall, Rafael Gomez-Bombarelli, Andrea Bortolato
Version undefined posted 22 December 2023
Posted
Dec 22, 2023
10.26434/chemrxiv-2023-z3t3b
 
Category: Physical Chemistry
,
Working Paper
, Title:

DFT Studies of Cubane [4Fe-4S]2+/3+ Clusters: J-Aggregates of FeS Tetramers

, Authors: Peshala Jayamaha, Grayson Venus, Cat Nimmo, Riya Krishnan, Zafeiria Nikolaidi, Zahid Siraj, Lichang Wang
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-m92gz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Understanding the Origins of Reversible and Hysteretic Pathways of Adsorption Phase Transitions by Mesocanonical Ensemble Monte Carlo Simulations

, Authors: Shivam Parashar, Alexander V. Neimark
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-2vdkt
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Gravity-Driven Separation for Enrichment of Rare Earth Elements Using Lanthanide Binding Peptide-Immobilized Resin

, Authors: Hrishitha Sree, gitanjali swarup, sharad gupta, karthik pushpavanam
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-3hbhd
 
Category: Physical Chemistry
,
Working Paper
, Title:

Non-Degenerate Two-Photon Absorption of Fluorescent Protein Chromophores

, Authors: Ismael A. Elayan, Alex Brown
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-vmrtq
 
Category: Materials Science
,
Working Paper
, Title:

Micro-optical elements from optical-quality ZIF-62 hybrid glasses by hot-imprinting

, Authors: Oksana Smirnova, Roman Sajzew, Sarah Finkelmeyer, Teymur Asadov, Sayan Chattopadhyay, Torsten Wieduwilt, Aaron Reupert, Martin Presselt, Alexander Knebel, Lothar Wondraczek
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-h12l6
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Bioorthogonal Aza-Michael Addition to Dehydrated Amino Acids in Antimicrobial Peptides

, Authors: Michela Vargiu, Yanli Xu, Oscar Kuipers, Gerard Roelfes
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-16rwj
 
Category: Materials Science
,
Working Paper
, Title:

Effect of Curcumin-adsorbed ZnO Nanoparticles on the Physical, Mechanical, and Antibacterial Properties of Κ-carrageenan Hydrogels

, Authors: Uroolee Changmai, Likhith K., Tarun Mateti, Goutam Thakur
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-8j991
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

GH172 difructose dianhydride I synthase: A two-stepped journey via glycosylation and cyclization using QM/MM metadynamics

, Authors: Bruno Di Geronimo, Toma Kashima, Akihiro Ishiwata, Katsunori Tanaka, Pedro Alejandro Sánchez-Murcia, Kiyotaka Fujita, Shinya Fushinobu, Santiago Alonso-Gil
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-h76dn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predicted High-Energy Density MN8 Containing Anionic 18-crown-6 Ring-based Polynitrogen Monolayers Acting as Cryptand

, Authors: Sylvain Pitié, Busheng Wang, Frédéric Guégan, Gilles Frapper
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-2vk53
 
Category: Organic Chemistry
,
Working Paper
, Title:

Highly modular PDMS microwave-microfluidic chip reactor for MAOS applications

, Authors: Laura Y. Vázquez-Amaya, Matko Martinic, Bart Nauwelaers, Erik V. Van der Eycken, Tomislav Markovic, Upendra K. Sharma
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-m1x1r
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stable ditriflates of D-glucose in the synthesis of iminosugars and polyhydroxyolated pipecolic acids

, Authors: Balo Rosalino, Fernandez Andres, Reza David, Lopez Pablo, Fleet George, Estévez Ramon J., Estevez Juan C.
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-lplgt
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

2’,3’-protected nucleotides as building blocks for enzymatic de novo RNA synthesis

, Authors: Maëva Pichon, Fabienne Levi-Acobas, Camélia Kitoun, Marcel Hollenstein
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-7m13d
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Comprehensive Photophysical and Nonlinear Spectroscopic Study of Thioanisolyl-Picolinate Triazacyclononane Lanthanide Complexes

, Authors: Dina Akl, Lucile Bridou, Maher Hojorat, Guillaume Micouin, Salauat Kiraev, François Riobé, Sandrine Denis-Quanquin, Akos Banyasz, Olivier Maury
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-3n8xt
 
Category: Catalysis
,
Working Paper
, Title:

S.O.S: shape, orientation and size tune solvation in electrocatalysis

, Authors: alessandra serva, Simone Pezzotti
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-9w5dd
 
Category: Nanoscience
,
Working Paper
, Title:

Leveraging Cation Exchange in InP Magic Sized Clusters to Access Coinage Metal Phosphide Nanocrystals

, Authors: Forrest Eagle, Samantha Harvey, Helen Larson, Autumn Abbott, Dylan Ladd, Kelsey Levine, Michael Toney, Daniel Gamelin, Brandi Cossairt
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-khl9g
 
Category: Analytical Chemistry
,
Working Paper
, Title:

The isoelectric point of metal oxide films formed by anodization

, Authors: Aydan Yadigarli, Patrick Hartwich, Gabriel Onyenso, Torsten Kowald, Merve Kübra Aktan, Annabel Bream, Manuela S. Killian
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-3cc3c
 
Category: Materials Chemistry
,
Working Paper
, Title:

A turn-off fluorescent sensor for metal ions quantifies corrosion in an organic solvent

, Authors: Lianlian Liu, Zechariah Pfaffenberger, Mark Seigel, Anuj Saini, Lydia Kisley
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-53g68-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Integrating Mobile and Fixed-Site Black Carbon Measurements to Bridge Spatiotemporal Gaps in Urban Air Quality

, Authors: Chirag Manchanda, Robert Harley, Julian Marshall, Alexander Turner, Joshua Apte
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-d4q7n
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

A Comprehensive Trial on PFAS Remediation: Hemp Phytoextraction and PFAS Degradation in Harvested Plants

, Authors: Sara Nason, Sara Thomas, Chelli Stanley, Richard Silliboy, Maggie Blumenthal, Weilan Zhang, Yanna Liang, Jasmine Jones, Nubia Zuverza-Mena, Jason White, Christy Haynes, Vasilis Vasiliou, Michael Timko, Bryan Berger
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-prt38-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

One size does not fit all: revising traditional paradigms for QSAR-based virtual screenings.

, Authors: James Wellnitz, Sankalp Jain, Joshua Hochuli, Travis Maxfield, Eugene Muratov, Alexander Tropsha, Alexey Zakharov
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-9cw9v
 
Category: Physical Chemistry
,
Working Paper
, Title:

Interpretation of Molecular Electron Transport in Ab Initio Many-Electron Framework Incorporating Zero-point Nuclear Motion Effects

, Authors: Dávid P. Jelenfi, Attila Tajti, Péter G. Szalay
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-vw34f-v3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A Redox-Electrodialysis Model with Zero Fitting Parameters: Insights into Process Limitations, Design, and Material Interventions

, Authors: Timothy Hudak, Christopher Gorski, Christopher Arges
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-5v46t
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Non-Invasive Assessment of Chicken Egg Fertility during Incubation using HSSE-GC-MS VOC Profiling

, Authors: Matthias Corion, Simão Santos, Nadia Everaert, Jeroen Lammertyn, Bart De Ketelaere, Maarten Hertog
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-q609g
 
Category: Materials Science
,
Working Paper
, Title:

Thermal stability and coalescence dynamics of exsolved metal nanoparticles at charged perovskite surfaces

, Authors: Moritz L. Weber, Dylan Jennings, Sarah Fearn, Andrea Cavallaro, Michal Prochazka, Alexander Gutsche, Lisa Heymann, Jia Guo, Liam Yasin, Samuel J. Cooper, Joachim Mayer, Wolfgang Rheinheimer, Regina Dittmann, Rainer Waser, Olivier Guillon, Christian Lenser, Stephen J. Skinner, Ainara Aguadero, Slavomir Nemšák, Felix Gunkel
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-8k11w
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational Insights into Water Oxidation Mechanisms on Rutile SnO2(110) that Form Ozone

, Authors: Lingyan Zhao, Rayan Alaufey, Qin Wu, Maureen Tang, John Keith
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-w19vx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Generalized kekulenes and clarenes as novel families of cycloarenes: structures, stability, and spectroscopic properties

, Authors: Ke Du, Yang Wang
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-ml776
 
Category: Catalysis
,
Working Paper
, Title:

Unraveling the Molecular Basis of Substrate Specificity and Halogen Activation in Vanadium-Dependent Haloperoxidases

, Authors: Tanja Gulder, Pierre Zeides, Kathrin Bellmann-Sickert, Ru Zhang, Catharina Seel, Viktoria Most, Clara Schoeder, Michael Groll
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-7l30h
 
Category: Physical Chemistry
,
Working Paper
, Title:

Real-time Monitoring of Photoinduced pH-jumps by In Situ Rapid-scan EPR Spectroscopy

, Authors: Florian Johannsen, Lara Williams, Man Him Chak, Malte Drescher
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-x6d2t
 
Category: Organic Chemistry
,
Working Paper
, Title:

Improve retrosynthesis planning with a molecular editing language

, Authors: Jiacheng Xiong, Wei Zhang, Zunyun Fu, Jiatao Huang, Xiangtai Kong, Yitian Wang, Zhaoping Xiong, Mingyue Zheng
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-bxhk8
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Elucidating the Role of O2 Uncoupling for the Adaptation of Bacterial Biodegradation Reactions Catalyzed by Rieske Oxygenases

, Authors: Charlotte E. Bopp, Nora M. Bernet, Fabian Meyer, Riyaz Khan, Serina L. Robinson, Hans-Peter E. Kohler, Rebecca Buller, Thomas Hofstetter
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-gxht4
 
Category: Materials Science
,
Working Paper
, Title:

Ratiometric imaging of catecholamine neurotransmitters with nanosensors

, Authors: Chen Ma, Jennifer M. Mohr, German Lauer, Justus T. Metternich, Krisztian Neutsch, Tim Ziebarth, Andreas Reiner, Sebastian Kruss
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-rp320
 
Category: Nanoscience
,
Working Paper
, Title:

Improving the Conductance Blockage Model of Cylindrical Nanopores – from 2D to Thick Membranes

, Authors: Martin Charron, Zachary Roelen, Vincent Tabard-Cossa
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-c1c33
 
Category: Materials Chemistry
,
Working Paper
, Title:

Soliton based Dynamic Nuclear Polarization: an unexpected Overhauser effect in cyclic polyacetylene at high field and room temperature

, Authors: Zhihui Miao, Faith J. Scott, Johan van Tol, Russel Bowers, Adam S. Veige, Frederic Mentink-Vigier
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-txxmf
 
Category: Physical Chemistry
,
Working Paper
, Title:

Hot dissociation, hole shrinkage, and hole re-delocalization in P3HT/PCBM organic photovoltaics

, Authors: Mikiya Fujii, Hiroaki Benten, Shohei Koda, Eisuke Kawashima, Kohei Yamamoto, Seira Hoshino, Kenji Mishima, Hideo Ohkita, Koichi Yamashita
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-7gwrd
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Anagostic Axial Interactions Inhibit Cross-Coupling Catalytic Activity in Square Planar Pyridinophane Nickel Complexes

, Authors: Bailey Bouley, Ian Garvey, Hanah Na, Ju Byeong Chae, Liviu Mirica
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-9065l
 
Category: Energy
,
Working Paper
, Title:

Enabling Uniform and Accurate Control of Cycling Pressure for All-Solid-State Batteries

, Authors: Yu-Ting Chen, Jihyun Jang, Jin An Sam Oh, So-Yeon Ham, Hedi Yang, Dong-Ju Lee, Marta Vicencio, Jeong Beom Lee, Darren H. S. Tan, Mehdi Chouchane, Ashley Cronk, Min-Sang Song, Yijie Yin, Jianting Qian, Zheng Chen, Ying Shirley Meng
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-8s8zw
 
Category: Catalysis
,
Working Paper
, Title:

Enantioselective Synthesis of Amino Acids by Photocatalytic Reduction of CO2 on Chiral Mesostructured ZnS

, Authors: Yongping Cui, Jing Ai, Yuanbo Li, Lu Han, Yingying Duan, Junhong Liu, Xi Liu, Liwei Chen, Menghui Jia, Jinquan Chen, Chaoyang Chu, Yanhang Ma, Tianwei Ouyang, Shunai Che, Yuxi Fang
Version undefined posted 26 December 2023
Posted
Dec 26, 2023
10.26434/chemrxiv-2023-q45xj-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Unlocking the Genetic Mysteries of SARS-CoV-2: A Deep Dive into the Sequence, Structure, and Dynamics of Mpro Mutations

, Authors: MOHD KHAN
Version undefined posted 27 December 2023
Posted
Dec 27, 2023
10.26434/chemrxiv-2023-83j5j
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Sequence and structural analysis of main protease Mpro mutants of SARS CoV-2 from variant of concern (VoCs)

, Authors: MOHD KHAN
Version undefined posted 27 December 2023
Posted
Dec 27, 2023
10.26434/chemrxiv-2023-vdhcd
 
Category: Catalysis
,
Working Paper
, Title:

Hydroxyl-Diazomethylation of Alkenes via Photoredox Catalysis

, Authors: Ying Zeng, Xiaochan Zheng, Shaoyong Chen, Zhongfeng Luo, Haisheng Xie, Junshan Liu, Huanfeng Jiang, Wei Zeng
Version undefined posted 27 December 2023
Posted
Dec 27, 2023
10.26434/chemrxiv-2023-jh93v
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stereoselective Hydroxyallylation of Cyclopropenes with Cyclopropanols via NHC Catalysis of Transient Organozinc Species

, Authors: Kento Tsukiji, Arimasa Matsumoto, Kazuya Kanemoto, Naohiko Yoshikai
Version undefined posted 27 December 2023
Posted
Dec 27, 2023
10.26434/chemrxiv-2023-hch07-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Selective Adsorption of the Super Greenhouse Gas Tetrafluoromethane within a Metal–Organic Framework with Dynamic Corrugated Ultramicropores

, Authors: Bevan Whitehead, William Brennessel, Shane Michtavy, Hope Silva, Jaehwan Kim, Phillip Milner, Marc Porosoff, Brandon Barnett
Version undefined posted 27 December 2023
Posted
Dec 27, 2023
10.26434/chemrxiv-2023-9vrz0
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Long-range electron proton coupling in respiratory complex I – insights from molecular simulations of the quinone chamber and antiporter-like subunits

, Authors: Amina Djurabekova, Jonathan Lasham, Oleksii Zdorevskyi, Volker Zickermann, Vivek Sharma
Version undefined posted 27 December 2023
Posted
Dec 27, 2023
10.26434/chemrxiv-2023-jrms3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Molecular Beam Scattering of Ammonia from a Dodecane Flat Liquid Jet

, Authors: Steven Saric, Walt Yang, Daniel M. Neumark
Version undefined posted 27 December 2023
Posted
Dec 27, 2023
10.26434/chemrxiv-2023-mrt47
 
Category: Energy
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Working Paper
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Quantification of Enhanced Ion-Pairing in Nanoconfined Electrolytes Using Valence-to-Core X-ray Emission Spectroscopy

, Authors: Diwash Dhakal, Timothy Fister, Gerald Seidler
Version undefined posted 27 December 2023
Posted
Dec 27, 2023
10.26434/chemrxiv-2023-710l4
 
Category: Materials Chemistry
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Working Paper
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Electrochemically induced CO2 capture enabled by aqueous quinone flow chemistry

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Version undefined posted 27 December 2023
Posted
Dec 27, 2023
10.26434/chemrxiv-2023-nfg6z-v2
 
Category: Catalysis
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Working Paper
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Stereodivergent, Kinetically Controlled Isomerization of Terminal Alkenes via Nickel Catalysis

, Authors: Camille Rubel, Anne Ravn, Hang Chi Ho, Shenghua Yang, Zi-Qi Li, Keary Engle, Julien Vantourout
Version undefined posted 27 December 2023
Posted
Dec 27, 2023
10.26434/chemrxiv-2022-x8ssk-v2
 
Category: Inorganic Chemistry
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Working Paper
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Three-dimensional van der Waals Open Frameworks

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Version undefined posted 27 December 2023
Posted
Dec 27, 2023
10.26434/chemrxiv-2023-j7m58
 
Category: Organic Chemistry
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Working Paper
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Acyl phosphates as chemically fueled building blocks for self-sustaining protocells.

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Version undefined posted 27 December 2023
Posted
Dec 27, 2023
10.26434/chemrxiv-2023-fdkf2-v2
 
Category: Materials Chemistry
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Working Paper
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Design and Synthesis of Pyrazino[2,3-f][1,10]phenanthroline-Based Color-Tunable Thermally Activated Delayed Fluorescence Emitters: Exploring Novel Molecular Architectures for High-Efficiency Organic Light-Emitting Diodes.

, Authors: Pratima Yadav, Sunil Madagyal, Aniket Chaudhary, Gokul Ganeshan, Prabhakar Chetti, Atul Chaskar
Version undefined posted 27 December 2023
Posted
Dec 27, 2023
10.26434/chemrxiv-2023-lb4kn
 
Category: Materials Science
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Working Paper
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Supramolecular hydrogel biomaterials and water-channels of differing diameters from dipeptide isomers

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Version undefined posted 28 December 2023
Posted
Dec 28, 2023
10.26434/chemrxiv-2023-dc2qq
 
Category: Organic Chemistry
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Working Paper
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Active droplets through enzyme-free, dynamic phosphorylation

, Authors: Simone Poprawa, Michele Stasi, Monika Wenisch, Brigitte Kriebisch, Judit Sastre, Job Boekhoven
Version undefined posted 28 December 2023
Posted
Dec 28, 2023
10.26434/chemrxiv-2023-sqvhq-v2
 
Category: Organic Chemistry
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Working Paper
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Merging Cobalt-Catalyzed C-H Activation with the Mannich Reaction: An Efficient and Modular Approach to a-Substituted Sulfonamides

, Authors: Oluwaseun Olu-Igbiloba, Helmut Sitzmann, Georg Manolikakes
Version undefined posted 28 December 2023
Posted
Dec 28, 2023
10.26434/chemrxiv-2023-f7j1v-v2
 
Category: Organic Chemistry
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Working Paper
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Biomimetic Vesicles with Designer Phospholipids Can Sense Environmental Redox Cues

, Authors: Huseyin Erguven, Liming Wang, Bryan Gutierrez, Andrew Beaven, Alexander Sodt, Enver Izgu
Version undefined posted 28 December 2023
Posted
Dec 28, 2023
10.26434/chemrxiv-2023-p0nwc-v2
 
Category: Catalysis
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Working Paper
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Water and Cu+ synergy in selective CO2 hydrogenation to methanol over Cu/MgO catalysts

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Version undefined posted 28 December 2023
Posted
Dec 28, 2023
10.26434/chemrxiv-2023-k2bxb
 
Category: Inorganic Chemistry
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Working Paper
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Crystallographic evidence for Bi(I) as the heaviest halogen bond acceptor

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Version undefined posted 28 December 2023
Posted
Dec 28, 2023
10.26434/chemrxiv-2023-slfkm
 
Category: Biological and Medicinal Chemistry
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RNase H-sensitive multifunctional ASO-based nanostructures as promising tools for the treatment of multifactorial complex pathologies

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Version undefined posted 28 December 2023
Posted
Dec 28, 2023
10.26434/chemrxiv-2023-r7whl
 
Category: Organic Chemistry
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Working Paper
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Humilisin E: Strategy for Synthesis and Access to the Functionalized Bicyclic Core

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Version undefined posted 28 December 2023
Posted
Dec 28, 2023
10.26434/chemrxiv-2023-b3173
 
Category: Polymer Science
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Review
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Stimuli-Sensitive Polymer Prodrug Nanocarriers by Reversible-Deactivation Radical Polymerization

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Version undefined posted 28 December 2023
Posted
Dec 28, 2023
10.26434/chemrxiv-2023-kh1vz
 
Category: Analytical Chemistry
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Crowd Control of Ions in the Astral Analyzer

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Version undefined posted 28 December 2023
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Dec 28, 2023
10.26434/chemrxiv-2023-p6zln
 
Category: Catalysis
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Exploring mesoscopic mass transport effects on electrocatalytic selectivity

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Version undefined posted 28 December 2023
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Dec 28, 2023
10.26434/chemrxiv-2023-cxbgr
 
Category: Polymer Science
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Strong Aggregate Emission of Perylene Diimide in Solid State Enabled by Polymerization-Mediated Charge Transfer

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Version undefined posted 28 December 2023
Posted
Dec 28, 2023
10.26434/chemrxiv-2023-lq62w
 
Category: Inorganic Chemistry
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Working Paper
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Crystallization-Induced Chirality Transfer in Conformationally Flexible Azahelicene Au(I) Complexes with Circularly Polarized Luminescence Activation

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Version undefined posted 28 December 2023
Posted
Dec 28, 2023
10.26434/chemrxiv-2023-d9v0t
 
Category: Biological and Medicinal Chemistry
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Naringenin-7-O-glucoside: Targeting SERPINE1, MMP7, and MMP1 for COVID-19 Lung Pathology and Immune Modulation

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Version undefined posted 28 December 2023
Posted
Dec 28, 2023
10.26434/chemrxiv-2023-4bddw
 
Category: Materials Chemistry
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Working Paper
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Dynamic metal-linker bonds in metal-organic frameworks

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Version undefined posted 28 December 2023
Posted
Dec 28, 2023
10.26434/chemrxiv-2023-x321t
 
Category: Inorganic Chemistry
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A Rutheno-Phosphanorcaradiene as a Masked Ambiphilic Metallo-Phosphinidene

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Version undefined posted 28 December 2023
Posted
Dec 28, 2023
10.26434/chemrxiv-2023-bncx1
 
Category: Materials Science
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Working Paper
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Thermally Stable Phenylethylammonium-based Perovskite Passivation: Spontaneous Passivation with Phenylethylammonium Bis(trifluoromethylsulfonyl)imide under Deposition of PTAA for Enhancing Photovoltaic Performances of Perovskite Solar Cells

, Authors: Naoyuki Nishimura, Hiroyuki Kanda, Ryuzi Katoh, Takurou N. Murakami
Version undefined posted 29 December 2023
Posted
Dec 29, 2023
10.26434/chemrxiv-2023-0wrzg
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Constructing Dynamical Symmetries

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Version undefined posted 29 December 2023
Posted
Dec 29, 2023
10.26434/chemrxiv-2023-v5g58-v2
 
Category: Materials Chemistry
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Strategic Approach to Pyrazinoquinoxaline Molecular Design for Enhanced Performance

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Version undefined posted 29 December 2023
Posted
Dec 29, 2023
10.26434/chemrxiv-2023-5mqmp
 
Category: Organic Chemistry
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The Final Stereogenic Unit of [2]Rotaxanes: Type 2 Geometric Isomers

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Version undefined posted 29 December 2023
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Dec 29, 2023
10.26434/chemrxiv-2023-wc7sq-v2
 
Category: Physical Chemistry
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Working Paper
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Three-Dimensional Visualization of Adsorption Distribution in a Single Crystalline Particle of a Metal-Organic Framework

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Version undefined posted 29 December 2023
Posted
Dec 29, 2023
10.26434/chemrxiv-2023-h5dtk-v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Bioisostere-conjugated fluorescent probes for live-cell protein imaging without non-specific organelle accumulation.

, Authors: Takuya Kamikawa, Akari Hashimoto, Nozomi Yamazaki, Junya Adachi, Kazuya Kikuchi, Yuichiro Hori
Version undefined posted 29 December 2023
Posted
Dec 29, 2023
10.26434/chemrxiv-2023-7m2dn-v2
 
Category: Materials Science
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Working Paper
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NLP meets Materials Science: Quantifying the presentation of materials data in scientific literature

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Version undefined posted 29 December 2023
Posted
Dec 29, 2023
10.26434/chemrxiv-2023-wd5cr-v3
 
Category: Inorganic Chemistry
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Working Paper
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A Water-soluble, Cell-permeable Mn(II) Sensor Enables Visualization of Manganese Dynamics in Live Mammalian Cells

, Authors: Smitaroopa Kahali, Sujit Das, Ravinder Kumar, Kunika Gupta, Rajasree Kundu, Baivabi Bhattacharya, Arnab Nath, Ravindra Venkatramani, Ankona Datta
Version undefined posted 29 December 2023
Posted
Dec 29, 2023
10.26434/chemrxiv-2023-d4fp9-v2
 
Category: Physical Chemistry
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Working Paper
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Competition between C–H‧‧‧S and S–H‧‧‧Cl H-bonds in CHCl3-H2S complex: A matrix isolation IR spectroscopic study

, Authors: Binod Oram, Monu Morwal, Biman Bandyopadhyay
Version undefined posted 29 December 2023
Posted
Dec 29, 2023
10.26434/chemrxiv-2023-pzrc4
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Chemical Proteomics-based Target Prioritization through a Residue Agnostic Ligandability Assessment Platform

, Authors: Fettah Erdogan, Raiyan Chowdhury, Serap Beldar, Tom Bobby Chandy, Rebecca G. Allan, Elvin D. de Araujo, Patrick T. Gunning
Version undefined posted 29 December 2023
Posted
Dec 29, 2023
10.26434/chemrxiv-2023-hfntq
 
Category: Materials Science
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Working Paper
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Optimization of Liquid Handling Parameters for Viscous Liquid Transfers with Pipetting Robots, a “Sticky Situation”

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Version undefined posted 29 December 2023
Posted
Dec 29, 2023
10.26434/chemrxiv-2023-cbkqh
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Detection of a Kinetically Competent Compound-I Intermediate in the Vancomycin Biosynthetic Enzyme OxyB

, Authors: Andy K. L. Nguy, Ryan J. Martinie, Amanda Cai, Mohammad R. Seyedsayamdost
Version undefined posted 29 December 2023
Posted
Dec 29, 2023
10.26434/chemrxiv-2023-28q5w
 
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