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2024
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Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Burnt plastic (pyroplastic) from the M/V X-Press Pearl ship fire and plastic spill contain compounds that activate endocrine and metabolism-related human and fish transcription factors

, Authors: Bryan James, Alexander Medvedev, Lyubov Medvedeva, Elena Martsen, Kristen Gorman, Benjamin Lin, Sergei Makarov, Lihini Aluwihare, Asha de Vos, Christopher Reddy, Mark Hahn
Version undefined posted 02 September 2024
Posted
Sep 02, 2024
10.26434/chemrxiv-2024-s07kh
 
Category: Organic Chemistry
,
Working Paper
, Title:

[18F]CF3I – Enabling Photoredox-mediated Radical [18F]Trifluoromethylation for Positron Emission Tomography

, Authors: Lukas Veth, Albert D. Windhorst, Danielle J. Vugts
Version undefined posted 02 September 2024
Posted
Sep 02, 2024
10.26434/chemrxiv-2024-t88k2
 
Category: Catalysis
,
Working Paper
, Title:

Lewis Acid-Catalyzed 1,3-Dipolar Cycloaddition of Bicyclobutanes with Isatogens: Access to Indoxyl-Fused Bicyclo[3.1.1]heptanes

, Authors: Shiksha Deswal, Rohan Das, Deeptanu Sarkar, A T Biju
Version undefined posted 02 September 2024
Posted
Sep 02, 2024
10.26434/chemrxiv-2024-c9nwc
 
Category: Nanoscience
,
Working Paper
, Title:

Sequence-Controlled Divergent Supramolecular Assembly of Polyproline Helices into Metallo-Peptide Nanoparticles

, Authors: Dominic F. Brightwell, Kushal Samanta, Julie A. Watts, Michael W. Fay, Aniello Palma
Version undefined posted 02 September 2024
Posted
Sep 02, 2024
10.26434/chemrxiv-2024-fr95j
 
Category: Physical Chemistry
,
Working Paper
, Title:

Constrained Nuclear-Electronic Orbital QM/MM Approach for Simulating Complex Systems with Quantum Nuclear Delocalization Effects Incorporated

, Authors: Xianyuan Zhao, Zehua Chen, Yang Yang
Version undefined posted 02 September 2024
Posted
Sep 02, 2024
10.26434/chemrxiv-2024-gk1ws-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Aqueous Zr/Hf(IV)-Oxo Cluster Speciation and Separation

, Authors: Alexander Roseborough, Ryan Loughran, Christopher Colla, May Nyman
Version undefined posted 02 September 2024
Posted
Sep 02, 2024
10.26434/chemrxiv-2024-9d08f
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Impact of Molecular Representations on Deep Learning Model Comparisons in Drug Response Predictions

, Authors: Gihan Panapitiya, Rajeev Jain, Carter Knuston, Andrew McNaughton, Justin M. Wozniak, Thomas Brettin, Rick Stevens, Neeraj Kumar
Version undefined posted 02 September 2024
Posted
Sep 02, 2024
10.26434/chemrxiv-2024-g95j5-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The AABBA Graph Kernel: Atom–Atom, Bond–Bond, and Bond–Atom Autocorrelations for Machine Learning

, Authors: Lucía Morán-González, Jørn Eirik Betten, Hannes Kneiding, David Balcells
Version undefined posted 02 September 2024
Posted
Sep 02, 2024
10.26434/chemrxiv-2023-5wbkr-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Isomerization Cationic Ring-Opening Polymerization of CO2-Based Disubstituted-δ-Valerolactone

, Authors: Yuling Lin, Kaihao Chen, Tianwen Bai, Jun Ling, Xufeng Ni
Version undefined posted 02 September 2024
Posted
Sep 02, 2024
10.26434/chemrxiv-2024-6gb3m-v2
 
Category: Catalysis
,
Working Paper
, Title:

Evolutionary Specialisation of a Promiscuous Artificial Enzyme

, Authors: Reuben B. Leveson-Gower, Laura Tiessler-Sala, Henriëtte J. Rozeboom, Andy-Mark W.H. Thunnissen, Jean-Didier Maréchal, Gerard Roelfes
Version undefined posted 02 September 2024
Posted
Sep 02, 2024
10.26434/chemrxiv-2024-483m8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Polarizable AMOEBA force field predicts thin and dense hydration layer around monosaccharides for accurate simulations of carbohydrates in solution

, Authors: Luke Newman, Mackenzie Patton, Breyanna Rodriguez, Ethan Sumner, Valerie Vaissier Welborn
Version undefined posted 02 September 2024
Posted
Sep 02, 2024
10.26434/chemrxiv-2024-xs327
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Electrostatic Control of Electronic Structure in Modular Inorganic Crystals

, Authors: Kanta Ogawa, Aron Walsh
Version undefined posted 02 September 2024
Posted
Sep 02, 2024
10.26434/chemrxiv-2024-hqfmj
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Exploring Environmental Modifiers of LRRK2-Associated Parkinson’s Disease Penetrance through Exposomics and Metagenomics of Household Dust

, Authors: Begoña Talavera Andújar, Sandro L. Pereira, Susheel Bhanu Busi, Tatiana Usnich, Max Borsche, Sibel Ertan, Peter Bauer, Arndt Rolfs, Soraya Hezzaz, Jenny Ghelfi, Norbert Brüggemann, Paul Antony, Paul Wilmes, Christine Klein, Anne Grünewald, Emma Schymanski
Version undefined posted 02 September 2024
Posted
Sep 02, 2024
10.26434/chemrxiv-2024-rczsl
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Development and translation of a method of clinical utility for LC-MS/MS analysis to detect SARS-CoV-2 antigens from ONP swabs and saliva

, Authors: N Leigh Anderson, Alistair Bailey, Perdita Barran, Philip Brownbridge, Kathleen Cain, Rachel S Carling, Rainer Cramer, R Neil Dalton, Matthew E Daly, Kayleigh Davis, Ivan Doykov, Maria Emilia Dueñas, Edward Emmott, Claire E Eyers, Akshada Gajbhiye, Bethany Geary, Pankaj Gupta, Jenny Hällqvist, Evita Hartmane, Simon Heales, Tiaan Heunis, Wendy Heywood, Katherine A Hollywood, Rosalind E Jenkins, Donald JL Jones, Brian Keevil, Henriette Krenkel, Dan Lane, Catherine S Lane, Sophie Lellman, Ellen N Liggett, Xiaoli Meng, Clare Mills, Kevin Mills, Atakan A Nalbant, Leong L Ng, Benjamin Nicholas, Dan Noels, Terry W Pearson, Andrew Pitt, Matthew E Pope, Andrew Porter, George W Preston, Morteza Razavi, Andrew Shapanis, Frances R Sidgwick, Raj Singh, Paul Skipp, Reynard Speiss, Justyna Spiewak, Anna L Tierney, Drupad Trivedi, Matthias Trost, Richard D Unwin, Luke Wainwright, Caitlin Walton-Doyle, Anthony D Whetton, Sandra Wilks, Richard Yip
Version undefined posted 02 September 2024
Posted
Sep 02, 2024
10.26434/chemrxiv-2024-4t52c
 
Category: Materials Science
,
Working Paper
, Title:

New states of water and the emerging field of constrained physics

, Authors: Zhongzheng Miao
Version undefined posted 02 September 2024
Posted
Sep 02, 2024
10.26434/chemrxiv-2024-91crn
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Influence of Pnictogen and Ligand Framework on the Lewis Acidity and Steric Environment in Pnictogen Pincer Complexes

, Authors: Tamina Kirsch, Tyler Hannah, Saurabh Chitnis
Version undefined posted 02 September 2024
Posted
Sep 02, 2024
10.26434/chemrxiv-2024-2dp52
 
Category: Catalysis
,
Working Paper
, Title:

Manganese-catalyzed [2+2+2] Cycloaddition Reactions

, Authors: Benedikt N. Baumann, Phong Dam, Jabor Rabeah, Christoph Kubis, Angelika Brückner, Haijun Jiao, Marko Hapke
Version undefined posted 02 September 2024
Posted
Sep 02, 2024
10.26434/chemrxiv-2024-0rrg8
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Roles of Water Molecules in STING Activation: A Computational Perspective

, Authors: Hannah Gates, Rachel Payne, Haley Pfeifer, Lyly Le, Silvia Crivelli, Masakatsu Watanabe
Version undefined posted 02 September 2024
Posted
Sep 02, 2024
10.26434/chemrxiv-2024-7k67q
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Non-Targeted Assessment of Environmental Contaminants and their Correlations with Semen Health Factors in New York City

, Authors: Trevor A Johnson, Sarah Adelman, Bobby B Najari, Joshua F Robinson, Linda G Kahn, Dimitri P Abrahamsson
Version undefined posted 02 September 2024
Posted
Sep 02, 2024
10.26434/chemrxiv-2024-hdgr5
 
Category: Catalysis
,
Working Paper
, Title:

External Photosensitizer Free Function-Integrated Cu(II)-Complex Catalyzed Photo Driven CO2 Reduction

, Authors: Soumadip Das, Aritra Roy, Navonil Chakrabarti, Narottam Mukhopadhyay, Aniruddha Sarkar, Sayam Sen Gupta
Version undefined posted 02 September 2024
Posted
Sep 02, 2024
10.26434/chemrxiv-2024-vrv83
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Photosynthesis of NH3 from NO3– using CH4 in Homogenous Re Catalysis at Room Temperature and Normal Pressure

, Authors: Genta Nakamura, Masaya Sakurai, Yohei Kametani, Yudai Kawasaki, Yoshihito Shiota, Kazunari Yoshizawa, Seiji Ogo, Takahiro Matsumoto
Version undefined posted 02 September 2024
Posted
Sep 02, 2024
10.26434/chemrxiv-2024-mzzcr-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Review
, Title:

Beyond Natural Dyes: Embracing Sustainable Innovations in Industrial Textile Dyeing

, Authors: Diane Da-in Kim
Version undefined posted 02 September 2024
Posted
Sep 02, 2024
10.26434/chemrxiv-2024-ztldb-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Leveraging Metal Complexes for Microsecond Lifetime-Based Chloride Sensing

, Authors: Jared Morse, Nnamdi Ofodum, Fung-Kit Tang, Matthias Schmidt, Xiaocun Lu, Kaho Leung
Version undefined posted 02 September 2024
Posted
Sep 02, 2024
10.26434/chemrxiv-2024-ncn19
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Developing Large Language Models for Quantum Chemistry Simulation Input Generation

, Authors: Pieter Floris Jacobs, Robert Pollice
Version undefined posted 02 September 2024
Posted
Sep 02, 2024
10.26434/chemrxiv-2024-9g2w2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stereoselective Synthesis of Hexa-Aryl Borazines: Leaving Flatlands towards sp²-Based 3D Molecular Architectures

, Authors: Vivek Wakchaure, María Mercedes Lorenzo-García, Francesco Fasano, Martina Crosta, Nicolas Biot, Nicola Demitri, Pradip Kumar Mondal, Benjamin D. Ward, Davide Bonifazi
Version undefined posted 02 September 2024
Posted
Sep 02, 2024
10.26434/chemrxiv-2024-74qqp
 
Category: Organic Chemistry
,
Working Paper
, Title:

Selective Reduction of Esters to Aldehydes Using Fiddler Crab-Type Boranes

, Authors: Ádám Dudás, Ádám Gyömöre, Bence Balázs Mészáros, Stefánia Gondár, Renáta Adamik, Dániel Fegyverneki, Dávid Papp, Konrad Bernhard Otte, Sergio Ayala, János Daru, József Répási, Tibor Soós
Version undefined posted 02 September 2024
Posted
Sep 02, 2024
10.26434/chemrxiv-2024-gkt49
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A multi-species benchmark for training and validating mass spectrometry proteomics machine learning models

, Authors: Bo Wen, William Noble
Version undefined posted 02 September 2024
Posted
Sep 02, 2024
10.26434/chemrxiv-2024-z5b8m
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Temperature and hydroxyl radical abundance limit the photochemical degradation kinetics and photoproducts of fluridone in high-latitude aquatic systems

, Authors: Brian DiMento, Isabel Hillestad, Julie Sommer, Aidan Pavia, Niquelina Smith, Patrick Tomco, Zachary Redman
Version undefined posted 02 September 2024
Posted
Sep 02, 2024
10.26434/chemrxiv-2024-5mpgz
 
Category: Materials Chemistry
,
Working Paper
, Title:

Phase evolution and thermodynamics of cubic Li6.25Al0.25La3Zr2O12 studied by high-temperature X-ray diffraction

, Authors: Øystein Gullbrekken, Kristoffer Eggestad, Maria Tsoutsouva, Benjamin A. D. Williamson, Daniel Rettenwander, Mari-Ann Einarsrud, Sverre Magnus Selbach
Version undefined posted 02 September 2024
Posted
Sep 02, 2024
10.26434/chemrxiv-2024-4n2j0
 
Category: Organic Chemistry
,
Working Paper
, Title:

Relationship between smell, carbon number, and molecular structure of acetate esters

, Authors: Shoya Inoue
Version undefined posted 02 September 2024
Posted
Sep 02, 2024
10.26434/chemrxiv-2024-9t1d3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Methylammonium Lead Iodide across Physical Space -- Phase Boundaries and Structural Collapse

, Authors: Pelayo Marin-Villa, Mattia Gaboardi, Boby Joseph, Frederico Alabarse, Jeff Armstrong, Kacper Druzbicki, FELIX FERNANDEZ-ALONSO
Version undefined posted 02 September 2024
Posted
Sep 02, 2024
10.26434/chemrxiv-2024-0gb8z
 
Category: Physical Chemistry
,
Working Paper
, Title:

Water-in-Bisalt Electrolytes with Enhanced Transport Properties and Electrochemical Stability

, Authors: Burcu Gurkan, Mukhilan Dhasarathaboopathy, Palani Sabhapathy
Version undefined posted 02 September 2024
Posted
Sep 02, 2024
10.26434/chemrxiv-2024-13wd7
 
Category: Catalysis
,
Working Paper
, Title:

Site-Selective and Late-Stage Deuteration of (Hetero)arenes with Supported Iridium Nanoparticles

, Authors: Chengbo Yao, Christophe Copéret
Version undefined posted 03 September 2024
Posted
Sep 03, 2024
10.26434/chemrxiv-2024-k6jnq
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Treatment of Glioblastoma tumors using photoactivated chemotherapy

, Authors: Sina Katharina Goetzfried, Matthijs L. A. Hakkennes, Anja Busemann, Sylvestre Bonnet
Version undefined posted 03 September 2024
Posted
Sep 03, 2024
10.26434/chemrxiv-2024-wtmf0
 
Category: Organic Chemistry
,
Working Paper
, Title:

Mechanistic Basis of the Voltage-Sensitivity of Thiazolothiazole Dyes

, Authors: Pranamita Chakraborti, Sourajit Mukherjee, Daphne Oettinger, Aditya Nandy, Yamuna Krishnan, Michael Walter
Version undefined posted 03 September 2024
Posted
Sep 03, 2024
10.26434/chemrxiv-2024-cmpzt
 
Category: Materials Science
,
Working Paper
, Title:

SLMat: A Comprehensive Serverless Toolkit for Advanced Materials Design

, Authors: Kamal Choudhary
Version undefined posted 03 September 2024
Posted
Sep 03, 2024
10.26434/chemrxiv-2024-fqq27
 
Category: Physical Chemistry
,
Working Paper
, Title:

Local Order, Disorder, and Everything in Between: Using 91Zr Solid-State NMR Spectroscopy to Probe Zirconium-Based Metal-Organic Frameworks

, Authors: Wanli Zhang, Bryan Lucier, Vinicius Martins, Ivan Hung, Yijue Xu, Zhehong Gan, Amrit Venkatesh, Tian Wei Goh, Wenyu Huang, Aaron Rossini, Yining Huang
Version undefined posted 03 September 2024
Posted
Sep 03, 2024
10.26434/chemrxiv-2024-g11ln
 
Category: Organic Chemistry
,
Review
, Title:

Nitriles as multipurpose reagents for the synthesis of sultams and sultons (review article)

, Authors: Maksym Kovalov, Bohdan Vashchenko
Version undefined posted 03 September 2024
Posted
Sep 03, 2024
10.26434/chemrxiv-2024-8p0nj
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Three-way data reduction based on essential information

, Authors: Raffaele Vitale, Azar Azizi, Mahdiyeh Ghaffari, Nematollah Omidikia, Cyril Ruckebusch
Version undefined posted 03 September 2024
Posted
Sep 03, 2024
10.26434/chemrxiv-2024-tfsr7-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Resolving salt-cocrystal conundrum in multicomponent crystals by using X-ray quantum crystallography

, Authors: Athul Sudheendranath, Srinu Tothadi, Amit Kumar Pradhan, Aditya Kumar Prajapati, Ashwini Nangia, Sajesh P. Thomas
Version undefined posted 03 September 2024
Posted
Sep 03, 2024
10.26434/chemrxiv-2024-0b9dt
 
Category: Catalysis
,
Working Paper
, Title:

C-H alkylation of heterocycles via light-mediated palladium catalysis

, Authors: Sudip Senapati, Sudhir K. Hota, Lennard Kloene, Claire Empel, Sandip Murarka, Rene M. Koenigs
Version undefined posted 03 September 2024
Posted
Sep 03, 2024
10.26434/chemrxiv-2024-2v39h
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Rapid On-Site and Sensitive Detection of Microplastics Using Zirconium (IV)-Assisted SERS Label

, Authors: Haoming Yang, Haoxin Ye, Song Yan, Chu Chu, Tianxi Yang
Version undefined posted 03 September 2024
Posted
Sep 03, 2024
10.26434/chemrxiv-2024-mbz91
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Integrating Quantum Mechanics into Protein-Ligand Docking: Toward Higher Accuracy and Reliability

, Authors: Laszlo Fusti-Molnar
Version undefined posted 03 September 2024
Posted
Sep 03, 2024
10.26434/chemrxiv-2024-31glf
 
Category: Polymer Science
,
Review
, Title:

Applying the principles of green chemistry to achieve a more sustainable polymer life cycle

, Authors: Francesca Kerton
Version undefined posted 03 September 2024
Posted
Sep 03, 2024
10.26434/chemrxiv-2024-4w0jh
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Determination of major chemical constituents and antimicrobial activities of essential oils extracted from Nonsaleable Grade (NSG) spices of Cymbopogon nardus, Rosmarinus officinalis, Thymus vulgaris and Coriandrum sativum seeds

, Authors: Siying LIU, Lingcheng Su, Chiu-Hong Lee, Jiajun Chen, Huada Daniel Ruan
Version undefined posted 03 September 2024
Posted
Sep 03, 2024
10.26434/chemrxiv-2024-8h389
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photoinduced Boron-Catalyzed β-Allylation of Carboxylic Acids Enabled by a Mixed Two-Ligand System

, Authors: Kai Sun, Yoshito Heike, Masaya Sawamura, Dennis Chung-Yang Huang, Yohei Shimizu
Version undefined posted 03 September 2024
Posted
Sep 03, 2024
10.26434/chemrxiv-2024-6vjqd
 
Category: Organic Chemistry
,
Working Paper
, Title:

An analysis of published synthetic routes, route targets and reaction types (2000 – 2020)

, Authors: Gareth Howell, Samuel Genheden
Version undefined posted 03 September 2024
Posted
Sep 03, 2024
10.26434/chemrxiv-2024-tj3p3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Flux decline prediction in dead-end ultrafiltration combining fluorescence spectroscopy and mechanism-informed machine learning

, Authors: Matteo Tagliavini, Shane Allen Snyder
Version undefined posted 03 September 2024
Posted
Sep 03, 2024
10.26434/chemrxiv-2024-scvxg-v3
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

An insight into the chemical exposome during pregnancy - A non-targeted analysis study

, Authors: Xiaowen Ji, Mathusa Lakuleswaran, Whitney Cowell, Linda Kahn, Marina Sirota, Dimitri Abrahamsson
Version undefined posted 03 September 2024
Posted
Sep 03, 2024
10.26434/chemrxiv-2024-zh59c
 
Category: Organic Chemistry
,
Working Paper
, Title:

N–N Atropisomer Synthesis via Electrolyte- and Base-Free Electrochemical Cobalt-Catalysed C–H Annulation

, Authors: Jiating Cai, Linzai Li, Chuitian Wang, Shi Qin, Shengdong Wang, Hui Gao, Zhi Zhou, Yugang Huang, Wei Yi, Zhongyi Zeng
Version undefined posted 03 September 2024
Posted
Sep 03, 2024
10.26434/chemrxiv-2024-cxhpw
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photocatalytic proximity labeling for the identification of G-quadruplex DNA-interacting proteins

, Authors: Ahmed Mostafa Abdelhady, Shinichi Sato, Tatsuki Masuzawa, Keishi Deguchi, Keita Nakane, Zhengyi Liu, Kazuki Kuwahara, Fumi Nagatsugi, Takanori Oyoshi, Kazumitsu Onizuka
Version undefined posted 03 September 2024
Posted
Sep 03, 2024
10.26434/chemrxiv-2024-909gq
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Have we been wrong all along about the luminescence of iridium(III) complexes?

, Authors: Dawid Nastula, J.A. Gareth Williams, Piotr Pander
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2024-3jxwn
 
Category: Physical Chemistry
,
Working Paper
, Title:

Dynamic Proton Coupled Electron Transfer Quenching as Sensing Modality in Fluorescent Probes

, Authors: Rasmus K. Jakobsen, Stine G. Stenspil, Junsheng Chen, Bo Laursen
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2024-zk6gr
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

A Survey of Artificial Intelligence Methods for Clinical Trial Outcome Prediction

, Authors: Long Qian, Xin Lu, Parvez Haris, Jianyong Zhu, Shuo Li, Yingjie Yang
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2024-08t4w
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Roles of Chemical Species Transport and Transformation in the Biophysics of Human Pathophysiology

, Authors: Kazeem Olanrewaju, Ashlee N. Ford Versypt
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2024-m37md
 
Category: Catalysis
,
Working Paper
, Title:

Sulfoximine Aided d-1,1-Cascade Heterocyclization of Unactivated Alkenes

, Authors: Arghadip Ghosh, koneti kondalarao, Akhila Kumar Sahoo
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2024-hnswv
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Using retention index database matching for compound identification on a non-standard gas chromatography stationary phase

, Authors: Bilal Ali, Trenton J. Davis, Daniela F. Gutiérrez-Muñoz, Heather D. Bean
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2024-v4d1l
 
Category: Materials Chemistry
,
Review
, Title:

Large Mid-Infrared SHG Activities in Eu(II)-Based Quaternary Chalcogenides

, Authors: Subhendu Jana, Eric Gabilondo, Machima Mongkhonratanachai, Yujie Zhang, P. Shiv Halasyamani, Paul Maggard
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2024-d2924-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Constrained Nuclear-Electronic Orbital Transition State Theory Using Energy Surfaces with Nuclear Quantum Effects

, Authors: Zehua Chen, Jingjing Zheng, Donald Truhlar, Yang Yang
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2024-9q0hj-v2
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Proving the Potential: External Validation of STopTox as in Silico Alternative to Animal Toxicity Testing

, Authors: Ricardo Scheufen Tieghi, Cleber Melo Filho, Holli-Joi Martin, Jose Teofilo Morera Filho, Tripp LaPratt, Dave Allen, Judy Strickland, Alexander Tropsha, Nicole Kleinstreuer, Eugene Muratov
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2024-f54pl
 
Category: Materials Chemistry
,
Working Paper
, Title:

Nitrogen-rich conjugated macrocycles: Synthesis, conductivity, and application in electrochemical CO2 capture

, Authors: Phuong Le, Andong Liu, Leo Zasada, Jackson Geary, Ashlyn Kamin, Devin Rollins, Hao Nguyen, Audrey Hill, Yayuan Liu, Dianne Xiao
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2023-3ml48-v2
 
Category: Catalysis
,
Working Paper
, Title:

An I2-catalyzed, Visible-Light Photoredox-Mediated Radical Conversion of a-Nitrocarbonyls to Nitrile Oxides. Catalytic Access to Isoxazolines and Isooxazoles from Alkenes and Alkynes

, Authors: Samyadev Giri, Ramesh Giri
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2024-16d7c
 
Category: Physical Chemistry
,
Working Paper
, Title:

Where is the Hidden Intramolecular H-bonding Vibrational Signal in the Proline Matrix IR Spectrum?

, Authors: James Langford, Yuzhe Zhang, Zehua Chen, Yang Yang
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2023-tp95r-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Fast, catalyst-free room temperature production of isocyanate-free polyurethane foams using aromatic thiols

, Authors: Maxime Bourguignon, Bruno Grignard, Christophe Detrembleur
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2024-pn8s7
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Enhancing MM/P(G)BSA Methods: Integration of Formulaic Entropy for Improved Binding Free Energy Calculations and Virtual Screening Efficiency

, Authors: Lina Dong, Pengfei Li, Binju Wang
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2024-9308m
 
Category: Catalysis
,
Working Paper
, Title:

Toluene Hydrogenation Catalyzed by Pt Nanoparticles: Kinetically Relevant Steps, Binding Ensembles, and Temperature Effects on Turnover Rates.

, Authors: Ari Fischer
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2024-13dc5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photocyclization of Fluorinated Acetophenones Unlocks an Efficient Way to Solar Energy Storage

, Authors: Henning Maag, Matthias Schmitz, Alexander Sandvoß, Domenik Mundil, Abhilash Pedada, Felix Glaser, Christoph Kerzig, Johannes Markus Wahl
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2024-2cp8z
 
Category: Physical Chemistry
,
Review
, Title:

An overview of physical and chemical long-range phenomena governed by Friedel oscillations: a~bridge between physics and chemistry

, Authors: Alexandra Siklitskaya, Tomasz Bednarek, James Pogrebetsky, Adam Kubas
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2024-9w4t7
 
Category: Materials Chemistry
,
Working Paper
, Title:

Programmatic Data Analysis for Quantitative Isothermal Heat Flow Calorimetry of Cementitious Materials

, Authors: Aleksandar Jagličić, Torben Gädt, Matthias Hofmann
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2024-wqd2m
 
Category: Organic Chemistry
,
Working Paper
, Title:

Visible Light-Controlled Intracellular Synthesis of Supramolecular Peptide Nanostructures

, Authors: Yong Ren, Zhixuan Zhou, Iain Harley, Özlem Aydin, Jiaqi Xing, Konrad Maxeiner, Ingo Lieberwirth, Katharina Landfester, David Y.W. Ng, Tanja Weil
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2024-2w2cs
 
Category: Physical Chemistry
,
Working Paper
, Title:

Patchy charge distribution affects the pH in protein solutions during dialysis.

, Authors: Sebastian Pineda, Pablo Blanco, Roman Staňo, Peter Kosovan
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2024-2fzdp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In Silico Enabled Discovery of KAI-11101, a Preclinical DLK Inhibitor for the Treatment of Neurodegenerative Disease and Neuronal Injury

, Authors: H. Rachel Lagiakos, Yefen Zou, Hideyuki Igawa, Eric Therrien, Morgan Lawrenz, Mitsunori Kato, Mats Svensson, Felicia Gray, Kristian K. Jensen, Markus K. Dahlgren, Robert D. Pelletier, Karen H. Dingley, Jeffrey A. Bell, Zhijian Liu, Yuansong Jiang, Hua Zhou, Robert J. Skene, Zhe Nie
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2024-dmg3x-v3
 
Category: Nanoscience
,
Working Paper
, Title:

Brownian Dynamics Simulation of Microscale Thermophoresis in Liquid

, Authors: Koki Ide, Tetsuro Tsuji, Takayuki Suzuki, Kenji Setoura
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2024-10n14
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Large language models design sequence-defined macromolecules via evolutionary optimization

, Authors: Wesley Reinhart, Antonia Statt
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2024-9146h
 
Category: Chemical Engineering and Industrial Chemistry
,
Review
, Title:

Machine Learning-Guided Strategies for Reaction Condition Design and Optimization

, Authors: Lung-Yi Chen, Yi-Pei Li
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2024-wt75q-v2
 
Category: Catalysis
,
Working Paper
, Title:

Ni-Catalyzed Regioselective Alkylarylation of Unactivated Alkenes in Amines Enabled by Nitrile and EDA as a Ligand Dyad

, Authors: Vivek Aryal, Supuni I. N. Hewa Inaththappulige, Ayush Acharya, Ramesh Giri
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2024-d4wvk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accurately estimating activation energies by leveraging neural network methods and a large dataset

, Authors: Guo-Jin Cao
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2024-4qb7s
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Predicting Liquid-Liquid Phase Separation of Submicron Proxies for Atmospheric Secondary Aerosol

, Authors: Qishen Huang, Kiran Pitta, Andreas Zuend, Miriam Freedman
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2024-4rh6c
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Mechanism of Plasmon-Driven Molecular Jackhammers in Mechanical Opening and Disassembly of Membranes

, Authors: Ciceron Ayala-Orozco, Vardan Vardanyan, Katherine Lopez-Jaime, Zicheng Wang, Jorge Seminario, Anatoly Kolomeisky, James Tour
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2024-8cfcc-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

A chiral propeller-shaped triple helicene shows multi-resonant thermally activated delayed fluorescence

, Authors: Jingxiang Wang, Jhon Sebastian Oviedo Ortiz, Aidan McKay, David Cordes, Jeanne Crassous, Eli Zysman-Colman
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2024-prg96
 
Category: Energy
,
Working Paper
, Title:

Revealing the Role of Redox Reaction Selectivity and Mass Transfer in Current–Voltage Predictions for Ensembles of Photocatalysts

, Authors: Luisa Barrera, Bradley Layne, Zejie Chen, Kenta Watanabe, Akihiko Kudo, Daniel Esposito, Shane Ardo, Rohini Bala Chandran
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2024-wbj8k-v2
 
Category: Energy
,
Working Paper
, Title:

Stable Triphenolamine Radical Cathode with High Electron Conductivity for High-Rate Aqueous Zinc-ion Batteries

, Authors: Jiaxing Huang, Meilin Li, Cuiping Han, LI YUAN
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2024-g6qcz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Structural and electronic properties of polyethylene terephthalate (PET) from polarizable molecular dynamics simulations

, Authors: Marcelo Polêto, Justin Lemkul
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2024-dwhb8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Memory Kernel Minimization Based Neural Networks for Discovering Slow Collective Variables of Biomolecular Dynamics

, Authors: Bojun Liu, Siqin Cao, Jordan G Boysen, Mingyi Xue, Xuhui Huang
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2024-71qrl
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Native mass spectrometry reveals binding interactions of SARS-CoV-2 PLpro with inhibitors and ISG15

, Authors: Virginia James, Rianna Godula, Jessica Perez, Josh Beckham, Jamie Butalewicz, Sarah Sipe, Jon Huibregtse, Jennifer Brodbelt
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2023-v6j35-v3
 
Category: Materials Science
,
Working Paper
, Title:

Ontology-conformal recognition of materials entities using language models

, Authors: Rachana Niranjan Murthy, Sai Teja Potu, Akhil Thomas, Lokesh Mishra, Natalie Prange, Ali Riza Durmaz
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2024-6ggsq
 
Category: Physical Chemistry
,
Working Paper
, Title:

Isotropic <--> Anisotropic Surface Geometry Transitions Induced by Adsorbed Surfactants at Water/Vapor Interfaces

, Authors: Nitesh Kumar, Joshua Bilsky, Aurora Clark
Version undefined posted 04 September 2024
Posted
Sep 04, 2024
10.26434/chemrxiv-2023-x66jd-v3
 
Category: Energy
,
Working Paper
, Title:

Stable 25 % Efficiency Inorganic Perovskite/Organic Tandem Solar Cells Enabled by Methoxy-free D-A-D'-A-D Interconnecting Layer

, Authors: Jiaxing Huang, Ziming Chen, Yiheng Zhang, Jing Wang, Wanqing Cai, Jing Liu, Qiao Meng, jie Su, Dongxiang Luo, Yonggang Min, LI YUAN, Qifan Xue
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-hsvvp
 
Category: Energy
,
Working Paper
, Title:

A free-standing sulfone-based solid-state electrolyte mitigating the release of crystal water from the Prussian blue cathode for high voltage potassium batteries

, Authors: Seokbum Kang, Dedy Setiawan, Seung-Tae Hong, Hochun Lee
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-gt14s
 
Category: Materials Science
,
Working Paper
, Title:

Localization of CuO, NiO, and Co3O4 sintering additives in dense proton-conducting perovskite ceramics based on BaSnO3

, Authors: George Starostin, Mariam Akopian, Gennady Vdovin, Inna Starostina, Dmitry Medvedev
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-d33w4
 
Category: Materials Chemistry
,
Working Paper
, Title:

Tailoring Molecular Space to Navigate Phase Complexity in Cs-based Quasi-2D Perovskites via Gated-Gaussian-Driven High-Throughput Discovery

, Authors: Minsub Um, Sheryl L. Sanchez, Hochan Song, Benjamin J. Lawrie, Hyungju Ahn, Sergei V. Kalinin, Yongtao Liu, Hyosung Choi, Jonghee Yang, Mahshid Ahmadi
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-8qtk2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A microfluidic system for cultivation of cyanobacteria with precise light intensity and CO2 control: Enabling growth data acquisition at single-cell resolution.

, Authors: Lennart Witting, Johannes Seiffarth, Birgit Stute, Tim Schulze, Jan Matthis Hofer, Katharina Nöh, Marion Eisenhut, Andreas Weber, Eric von Lieres, Dietrich Kohlheyer
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-wn1m8
 
Category: Analytical Chemistry
,
Working Paper
, Title:

The Energetics of Electron Transfer in Redox-DNA Layers Mimics that of Redox Proteins

, Authors: Zhiyong Zheng, Simon Grall, Soo Hyeon Kim, Arnaud Chovin, Nicolas Clément, Christophe Demaille
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-k51xn
 
Category: Materials Science
,
Working Paper
, Title:

Compensational Effects of 4-tert-Butylpyridine Additive for PTAA Hole Transport Material Using a Spontaneous Perovskite Passivator in Perovskite Solar Cells

, Authors: Naoyuki Nishimura, Hiroyuki Kanda, Takurou N. Murakami
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-fh0jj
 
Category: Physical Chemistry
,
Working Paper
, Title:

Competitive co-diffusion as a route to enhanced step coverage in chemical vapor deposition

, Authors: Arun Haridas Choolakkal, Pentti Niiranen, Samira Dorri, Jens Birch, Henrik Pedersen
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-nlf00-v3
 
Category: Materials Science
,
Working Paper
, Title:

Synergistic Combination of Crosslinked Polymer and Concentrated Ionic Liquid for Electrolytes with High Stability in Solid-State Lithium Metal Batteries

, Authors: Mingjie Zhang, Faezeh Makhlooghiazad, Urbi Pal, Mahin Maleki, Shinji Kondou, Giuseppe A Elia, Claudio Gerbaldi, Maria Forsyth
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-x7v3z
 
Category: Physical Chemistry
,
Working Paper
, Title:

Micromolar concentration affinity study on a benchtop NMR spectrometer with secondary 13C labeled hyperpolarized ligands

, Authors: Olivier Cala, Charlotte Bocquelet, Chloé Gioiosa, Felix Torres, Samuel F. Cousin, Sylvie Guibert, Morgan Ceillier, Venita Busse, Frank Decker, James G. Kempf, Stuart J. Elliott, Quentin Stern, Aurélien Bornet, Sami Jannin
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-s4t56-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Plasmonic microgel actuation induced by diffractively excited modes

, Authors: Hiroaki Nishiyama, Wataru Tabata, Haruka Matsumoto, Shun Odashima, Shion Narushima
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-xlpxn-v2
 
Category: Catalysis
,
Working Paper
, Title:

Structure Sensitivity and Catalyst Restructuring for CO2 Electro-reduction on Copper

, Authors: Dongfang Cheng, Khanh-Ly C. Nguyen, Vaidish Sumaria, Ziyang Wei, Zisheng Zhang, Winston Gee, Yichen Li, Carlos G. Morales-Guio, Markus Heyde, Beatriz Roldan Cuenya, Anastassia N. Alexandrova, Philippe Sautet
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-z3dlp-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Borylative Desymmetrization of multifunctional haloarenes assisted by sodium dispersion

, Authors: Ukyo Ogi, Shuichi Ikeda, Kentaro Okano, Masaki Horie, Atsunori Mori
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-0x3xj-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Pulsed EPR Methods in the Angstrom to Nanometre Scale Shed Light on the Conformational Flexibility of a Fluoride Riboswitch

, Authors: Laura Remmel, Andreas Meyer, Katrin Ackermann, Gregor Hagelüken, Marina Bennati, Bela Bode
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-f8czr-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

SYNERGY OF ADVANCED MACHINE LEARNING AND DEEP NEURAL NETWORKS WITH CONSENSUS MOLECULAR DOCKING FOR ENHANCED POTENCY PREDICTION OF ALK INHIBITORS

, Authors: The-Chuong Trinh, Tieu-Long Phan, Van-Thinh To, Thanh-An Pham, Gia-Bao Truong, Hoang-Son Le, Xuan-Truc Tran, Tuyen Ngoc Truong
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-xpfm1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Praseodymium in the Formal +5 Oxidation State

, Authors: Andrew Boggiano, Chad Studvick, Sabyasachi Roy Chowdhury, Julie Niklas, Haruko Tateyama, Hongwei Wu, Johannes Leisen, Florian Kleemiss, Bess Vlaisavljevich, Ivan Popov, Henry La Pierre
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-cb3zj
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Streamlined Workflow for Microscopy-Driven MALDI Imaging Mass Spectrometry Data Collection

, Authors: Allison B. Esselman, Megan S. Ward, Cody R. Marshall, Ellie L. Pingry, Martin Dufresne, Melissa A. Farrow, Matthew Schrag, Jeffrey M. Spraggins
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-mlczt
 
Category: Nanoscience
,
Working Paper
, Title:

Highly Selective Methanol Synthesis Using Electrochemical CO2 Reduction with Defect-Engineered Cu58 Nanoclusters

, Authors: Sourav Biswas, Tomoya Tanaka, Haohong Song, Masaki Ogami, Yamato Shingyouchi, Sakiat Hossain, Maho Kamiyama, Taiga Kosaka, Riki Nakatani, Yoshiki Niihori, Saikat Das, Tokuhisa Kawawaki, De-en Jiang, Yuichi Negishi
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-d9zmf
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Fenton-Enhanced zero-valent iron powder oxidation: Investigating transformation products of antimicrobials and its removal

, Authors: Anuradha Goswami, Jia-Qian Jiang, Roberts Joanne, Michael Petri
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-3dttc
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A combined experimental and computational exploration of heteroleptic cis-Pd2L2L’2 coordination cages through geometric complementarity

, Authors: Andrew Tarzia, Wentao Shan, Victor Posligua, Cameron Cox, Louise Male, Benjamin Egleston, Rebecca Greenaway, Kim Jelfs, James Lewis
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-s0mmw
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Study of the potential for Streptomyces coelicolor to produce bioactive compounds from flower waste as a sustainable feedstock

, Authors: Sarah Evans, Sean Craig, Samantha Bryan, Parimala Shivaprasad
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-zbgw7
 
Category: Organic Chemistry
,
Working Paper
, Title:

HILIC-LC-MS assisted oxidative three-component on-DNA click reactions

, Authors: Yun Hu, Hillary Dequina, Minxue Huang, Yun Ding, Martha Vestling, Jing Chai, Jennifer Schomaker
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-42fn7
 
Category: Catalysis
,
Working Paper
, Title:

Adapting Gas Fermenting Bacteria for Light-driven Domino Valorization of CO2

, Authors: Lin Su, Santiago Rodriguez Jimenez, Marion Short, Erwin Reisner
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-hw6dn
 
Category: Chemical Education
,
Working Paper
, Title:

DNA nanotechnology in the undergraduate laboratory: Toehold-less strand displacement in switchback DNA

, Authors: Bharath Raj Madhanagopal, Arun Richard Chandrasekaran
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-rv2tv
 
Category: Catalysis
,
Working Paper
, Title:

Closed-loop chemical recycling of a biobased poly(oxanorbornene-fused γ-butyrolactone)

, Authors: Eva Harsevoort, Razvan Cioc, Martin Lutz, Arnaud Thevenon, Pieter Bruijnincx
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-tb06r
 
Category: Materials Chemistry
,
Working Paper
, Title:

Macroscopic Assembly of Materials with Engineered Bacterial Spores via Coiled-Coil Interaction

, Authors: Lucas Korbanka, Ju-An Kim, Seunghyun Sim
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-0ldq8
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Optically Transparent Porous Salt Thin Films Enable In Situ Characterization of Structure- and Depth-Dependent Post-Synthetic Metalation

, Authors: Joe Simmons, Subham Sarkar, Andrew Ezazi, Aishanee Sur, Ethan Iverson, Merissa Morey, Austin Chivington, Jaime Grunlan, David Powers, Eric Bloch
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-8jxvh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Memory Effects Explain the Fractional Viscosity Dependence of Rates associated with Internal Friction: Simple Models and Applications to Butane Dihedral Rotation

, Authors: Bikirna Roy, V. M. Hridya, Arnab Mukherjee
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-qrq5r-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discrimination between Purine and Pyrimidine-rich RNA in Liquid-Liquid Phase Separated Condensates with Cationic Peptides and the Effect of Artificial Crowding Agents

, Authors: Anika L. Moller, Isis A. Middleton, Grace E. Maynard, Anna Wang, Hsiu Lin Li, Pall Thordarson
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-hxkzg-v2
 
Category: Energy
,
Working Paper
, Title:

Fracture Dynamics in Silicon Anode Solid-State Batteries

, Authors: D. Lars Nelson, Stephanie Sandoval, Jaechan Pyo, Donald Bistri, Talia Thomas, Kelsey Cavallaro, John Lewis, Abhinav Iyer, Pavel Shevchenko, Claudio Di Leo, Matthew McDowell
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-lmcql
 
Category: Physical Chemistry
,
Working Paper
, Title:

Tunable FSRS Measurements with Reduced Background Signals: Using a Low-Finesse Etalon Filter to Generate Picosecond Pump Pulses in the 460-650 nm Range

, Authors: Emmaline R. Lorenzo, Birendra Karki, Katie E. White, Kristen H. Burns, Christopher G. Elles
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-szqnb
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Star-like docking to F mutations of respiratory syncytial virus

, Authors: julio coll
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-br178
 
Category: Catalysis
,
Working Paper
, Title:

Intermediate-Temperature Reverse Water-Gas Shift Under Process Relevant Conditions Catalyzed by Dispersed Alkali Carbonates

, Authors: Kesha N. Tamakuwala, Robert P. Kennedy, Chastity S. Li, Benjamin Mutz, Peter Boller, Simon R. Bare, Matthew W. Kanan
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-j2s9d
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Unraveling the Correlation between Biological Effects and Halogen Substituents in Cobalt bis(dicarbollide)

, Authors: Katarzyna Zakręt-Drozdowska, Bożena Szermer-Olearnik, Waldemar Goldeman, Michalina Gos, Dawid Drozdowski, Anna Gągor, Tomasz M. Goszczyński
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-sh5q1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

A comprehensive approach to analyzing environmental data with non-detects

, Authors: Benjamin F. Trueman, Madison Gouthro, Amina K. Stoddart, Graham A. Gagnon
Version undefined posted 05 September 2024
Posted
Sep 05, 2024
10.26434/chemrxiv-2024-m2h4h
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of γ-amino acids via photoinduced hydrocarboxylation of allylamines

, Authors: Dominika Kobus-Bartoszewicz, Mariusz Zalewski, Krzysztof Melcer, Mikołaj Warda, Sebastian Stecko
Version undefined posted 06 September 2024
Posted
Sep 06, 2024
10.26434/chemrxiv-2024-cj5nq
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Electric fields imbue enzyme reactivity by aligning active site fragment orbitals

, Authors: Mark Eberhart, Timothy Wilson, Travis Jones, Anastassia Alexandrova
Version undefined posted 06 September 2024
Posted
Sep 06, 2024
10.26434/chemrxiv-2024-zgx7z-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Green Synthesis of Morpholines via Selective Monoalkylation of Amines

, Authors: Kacey Ortiz, Andrew Brusoe, Jason An, Eugene Chong, Lifen Wu
Version undefined posted 06 September 2024
Posted
Sep 06, 2024
10.26434/chemrxiv-2024-5vwkp-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Dynamics of Photoexcited 5-Bromouracil and 5-Bromo-2'-Deoxyuridine Studied by Extreme Ultraviolet Time-resolved Photoelectron Spectroscopy in Liquid Flat Jets

, Authors: Do Hyung Kang, Masafumi Koga, Neal Haldar, Daniel M. Neumark
Version undefined posted 06 September 2024
Posted
Sep 06, 2024
10.26434/chemrxiv-2024-llkmj-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Sugars as capsid proteins, formation and cryo-EM structure of a viro-inspired architecture

, Authors: Leonid Lavnevitch, Pierre Evenou, Rebecca Churamani, Valérian Libérioux, Dmitri Colesnic, Rafael Ferreira-Veloso, Carlos Henrique-Fernandes, Charline Fagnen, Gaëlle Pembouong, Pierre-Alexandre Driguez, Catherine Venien-Bryan, Mickaël Ménand, Laurent Bouteiller, Matthieu Sollogoub
Version undefined posted 06 September 2024
Posted
Sep 06, 2024
10.26434/chemrxiv-2024-v90l8
 
Category: Energy
,
Working Paper
, Title:

Hydrate-based Carbon Capture via Pressure Swing in a Packed Bed of Ice

, Authors: Elias Eder, Miriam Kadinger, Sandro Hiller, Stefan Arzbacher
Version undefined posted 06 September 2024
Posted
Sep 06, 2024
10.26434/chemrxiv-2024-tfmjn-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Expedited SARS-CoV-2 main protease inhibitor discovery through modular ‘direct-to-biology’ screening

, Authors: Harry Wilders, George Biggs, Sam Rowe, Emma E. Cawood, Alan R. Rendina, Emma K. Grant, Jonathan Pettinger, David J. Fallon, Mark Skehel, David House, Nicholas C. O. Tomkinson, Jacob T. Bush
Version undefined posted 06 September 2024
Posted
Sep 06, 2024
10.26434/chemrxiv-2024-zj8mz
 
Category: Energy
,
Working Paper
, Title:

Dimolybdenum paddlewheel complexes with cation binding sites as electrolyte additives to manipulate the solid-electrolyte interphase at lithium metal anodes

, Authors: Simon Gersib, Erik Askins, Matthew Li, Supundrika Subasinghe, Biki Behera, Dan McElheny, Seoung-Bum Son, Khalil Amine, Ksenija Glusac, Neal Mankad
Version undefined posted 06 September 2024
Posted
Sep 06, 2024
10.26434/chemrxiv-2024-769n0
 
Category: Physical Chemistry
,
Working Paper
, Title:

Nanoplastic-induced Disruption of DPPC and Palmitic Acid Monolayers: Implications for Membrane Integrity

, Authors: Shamma Jabeen Proma, Biswajit Biswas, Heather C. Allen
Version undefined posted 06 September 2024
Posted
Sep 06, 2024
10.26434/chemrxiv-2024-sfk57
 
Category: Energy
,
Working Paper
, Title:

Defect Engineering of Bi2SeO2 Thermoelectrics

, Authors: Andrei Novitskii, Michael Toriyama, Illia Serhiienko, Takao Mori, G. Jeffrey Snyder, Prashun Gorai
Version undefined posted 06 September 2024
Posted
Sep 06, 2024
10.26434/chemrxiv-2024-0tk96
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational Investigation of the Chemical Bond Between An(III) Ions and Soft Donor Ligands

, Authors: SABYASACHI ROY CHOWDHURY, Naomi Rehberg, Bess Vlaisavljevich
Version undefined posted 06 September 2024
Posted
Sep 06, 2024
10.26434/chemrxiv-2024-qzb1v
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Identifying Green Solvent Mixtures for Bioproduct Separation Using Bayesian Experimental Design

, Authors: Shiyi Qin, Surajudeen Omolabake, Aminata Diaby, Jianping Li, Leonardo Gonzalez, Christopher Holland, Victor Zavala, Shannon Stahl, Reid Van Lehn
Version undefined posted 06 September 2024
Posted
Sep 06, 2024
10.26434/chemrxiv-2024-12h5f
 
Category: Organic Chemistry
,
Working Paper
, Title:

Pyrolytic Carbon: An Inexpensive, Robust, and Versatile Electrode for Synthetic Organic Electrochemistry

, Authors: Tamara Ewing, Nils Kurig, Yoshio Yamaki, Jiawei Sun, Timothy Knowles, Asha Gollapudi, Yu Kawamata, Phil Baran
Version undefined posted 06 September 2024
Posted
Sep 06, 2024
10.26434/chemrxiv-2024-4jw94
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

EnviroDetaNet: Pretrained E(3)-equivariant Message-Passing Neural Networks with Multi-Level Molecular Representations for Organic Molecule Spectra Prediction

, Authors: Yuzhi Xu, Daqian Bian, Cheng-Wei Ju, Fanyu Zhao, Pujun Xie, Yuanqing Wang, Wei Hu, Zhenrong Sun, John Zhang, Tong Zhu
Version undefined posted 06 September 2024
Posted
Sep 06, 2024
10.26434/chemrxiv-2024-scchg
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Insights into Thermal Conductivity at the MOF-Polymer Interface

, Authors: Phuong Vo, Maciej Haranczyk
Version undefined posted 06 September 2024
Posted
Sep 06, 2024
10.26434/chemrxiv-2024-bj9b2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

In Situ pH-Controlled Electrochemical Sensors for Glucose and pH Detection in Saliva

, Authors: MD Ridwan Adib, Colm Barrett, Shane O'Sullivan, Anna Flynn, Marie McFadden, Emer Kennedy, Alan O'Riordan
Version undefined posted 06 September 2024
Posted
Sep 06, 2024
10.26434/chemrxiv-2024-8q4qd
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Fluorescent Antimicrobial Peptides Based on Nile Red: Effect of Conjugation Site and Chemistry on Wash-free Staining of Bacteria

, Authors: Lucille Weiss, Antoine Mirloup, Léa Blondé, Hanna Manko, Jean Peluso, Dominique Bonnet, Dmytro Dziuba, Julie Karpenko
Version undefined posted 06 September 2024
Posted
Sep 06, 2024
10.26434/chemrxiv-2024-p94mm-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Quasi-liquid grain boundary conductivity in solid electrolyte candidate lithium imide

, Authors: Jeremy Lowen, Teresa Insinna, Tharigopala Beatriceveena, Mark Stockham, Bo Dong, Sarah Day, Clare Grey, Emma Kendrick, Peter Slater, Paul Anderson, Joshua Makepeace
Version undefined posted 06 September 2024
Posted
Sep 06, 2024
10.26434/chemrxiv-2024-jrz0h
 
Category: Materials Science
,
Working Paper
, Title:

Controlled Growth of Phase-Pure α-Fe2O3 Nanoparticles on g-C3N4 for the Construction of High-Performance Direct Z-Scheme Heterojunction Photocatalysts

, Authors: Alejandro Galán-González, Juan G. Galindo-Callén, Isaías Fernández, Nestor J. Zaluzec, Sofie Cambré, Raúl Arenal, Ana M. Benito, Wolfgang K. Maser
Version undefined posted 06 September 2024
Posted
Sep 06, 2024
10.26434/chemrxiv-2024-gx23r
 
Category: Materials Chemistry
,
Working Paper
, Title:

Core-Shell Nanotubes from Tungsten/Molybdenum Ditelluride-Tungsten Disulfide via Van der Waals Epitaxy

, Authors: Vojtech Kundrat, Lothar Houben, Jakub Zalesak, Iddo Pinkas, Rita Rosentsveig, Reshef Tenne
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-8zm9v
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and Characterization of New Formylpyrazolones and Schiff bases

, Authors: Julio Belmar M., Kristofer Bonilla W., Claudio Jiménez A., David Villaman
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-7vvr8-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Modeling Ligand Binding Site Water Networks with Site-Identification by Ligand Competitive Saturation: Impact on Ligand Binding Orientations and Relative Binding Affinities

, Authors: Anmol Kumar, Himanshu Goel, Wenbo Yu, Mingtian Zhao, Alexander D. MacKerell
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-sqhw9-v2
 
Category: Polymer Science
,
Working Paper
, Title:

A General Synthesis of Cyclic Bottlebrush Polymers With Enhanced Mechanical Properties via Graft-Through Ring Expansion Metathesis Polymerization

, Authors: Matthew Elardo, Adelaide Levenson, Ana Paula Kitos Vasconcelos, Meredith Pomfret, Matthew Golder
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-8tnrx-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Design and Crystallographic Screening of a Highly Sociable and Diverse Fragment Library Towards Novel Antituberculotic Drugs

, Authors: Philipp Janssen, Fabrice Becker, Friederike T. Füsser, Nataliya Tolmachova, Tetiana Matviiuk, Ivan Kondratov, Manfred Weiss, Daniel Kümmel, Oliver Koch
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-rpst3-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ideation and Evaluation of Novel Multicomponent Reactions via Mechanistic Network Analysis and Automation

, Authors: Babak Mahjour, Juncheng Lu, Jenna Fromer, Nicholas Casetti, Connor Coley
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-qfjh9-v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Characterization by LC-MS/MS of two conjugate vaccines using KLH as carrier protein

, Authors: Satomy Pousa, Pablo E. Ramos-Bermúdez, Vladimir Besada, Ania Cabrales-Rico, Hilda Elisa Garay, Alina Rodríguez-Mallón, Katharina Zettl, Jacek R Wiśniewski, Luis Javier González
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-nslhn-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Unsupervised machine learning-based image recognition of raw IR spectra: Toward chemist-like chemical structural classification

, Authors: Kentarou Fuku, Takefumi Yoshida
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-p6d7s-v4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Dimensional Analysis of Diffusive Association Rate Equations

, Authors: Jixin Chen
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-3h0fn-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Review
, Title:

Sustainable Natural Fiber Based Composites Materials: A Review

, Authors: Imam Hossain Imon
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-4tcbv
 
Category: Analytical Chemistry
,
Working Paper
, Title:

High-resolution in-situ photo-irradiation MAS NMR: Application to the UV-polymerization of n-butyl acrylate

, Authors: Thomas Hooper, Rodrigo de Oliveira Silva, Dimitrios Sakellariou
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-5sfvf
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A bench-stable fluorophosphine nickel(0) complex and its catalytic application

, Authors: Franziska Flecken, Arjun Neyyathala, Toni Grell, Schirin Hanf
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-vtmqd
 
Category: Catalysis
,
Working Paper
, Title:

Nanoscale Energy Balance of Plasmonic Antenna-Reactor Catalyst for Light Driven Reactions: Role of Hot carriers vs. Photo-thermal Effect

, Authors: Rituraj Borah, Sammy W. Verbruggen
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-z9j5p
 
Category: Materials Science
,
Working Paper
, Title:

Identifying Structure-Stability Relationships in Individual Pt-Alloy Nanoparticles Using Identical-Location 4D-STEM and Unsupervised Machine Learning

, Authors: Ana Rebeka Kamšek, Francisco Ruiz-Zepeda, Marjan Bele, Anja Logar, Goran Dražić, Nejc Hodnik
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-x6f6m
 
Category: Materials Chemistry
,
Working Paper
, Title:

Comment on "Structure of a novel form of carbon: dehydropolycondensed adamantane?" by J. S. Rigden, K. J. Koivusaari, R. J. Newport, D. A. Green, G. Bushnell-Wye and J. Tomkinson, J. Mater. Chem. 1996, 6, 449.

, Authors: David Armstrong, Ulrich Fekl
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-p10px
 
Category: Materials Chemistry
,
Working Paper
, Title:

A lipid-based delivery platform for pulsatile delivery of teriparatide

, Authors: Corinna Schlosser, Wojciech Rozek, Ryan Mellor, Szymon Manka, Christopher Morris, Steve Brocchini, Gareth Williams
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-1sxfh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Capturing Dichotomic Solvent Behavior in Solute--Solvent Reactions with Neural Network Potentials

, Authors: Frederic Célerse, Veronika Juraskova, Shubhajit Das, Matthew Wodrich, Clemence Corminboeuf
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-27mtm
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

High-performance H2/CO2 separation from 4-nm-thick oriented Zn2(benzimidazole)4 film

, Authors: Shuqing Song, Qi Liu, S. Swathilakshmi, Heng-Yu Chi, Zongyao Zhou, Ranadip Goswami, Dmitry Chernyshov, Kumar Varoon Agrawal
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-114w6
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Non-van-der-Waals oriented two-dimensional UiO-66 films by rap-id aqueous synthesis at room temperature

, Authors: Heng-Yu Chi, Kangning Zhao, Kuang-Jung Hsu, Qi Liu, Shuqing Song, Arthur Allaire, Kumar Varoon Agrawal
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-s4qxg
 
Category: Materials Chemistry
,
Working Paper
, Title:

Modulating Peptide Self-Assembly via Triblock Chiral Patterning

, Authors: Conor O'Neill, Jonathan Fascetti, Zoe Clapacs, Lauren Kaplita, Chih-Yun Liu, Darren Kim, Mark White, Jai Rudra
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-nrpgz
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Brain tissue oxygen pressure monitoring using polyphenylenediamine-polyurethane-coated carbon fiber microelectrodes

, Authors: Shuting Chen, Melissa Hexter, Andrei Sabac, Stephane Marinesco
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-qg6wm
 
Category: Materials Chemistry
,
Working Paper
, Title:

Replication of Mechanochemical Syntheses of γ-Graphyne from Calcium Carbide Fails to Produce the Claimed Product

, Authors: Ezra Kone, Sarah Nasri, Grace Parker, Victor Desyatkin, William Martin, John Trant, Valentin Rodionov
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-czfvj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Development of receptor desolvation scoring and covalent sampling in DOCK 6: methods evaluated on a RAS test set

, Authors: Y. Stanley Tan, Mayukh Chakrabarti, Reed M Stein, Lauren E Prentis, Robert C Rizzo, Tom Kurtzman, Marcus Fischer, Trent E Balius
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-5xv8x
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Modeling Carbon Basicity

, Authors: Robert Fraczkiewicz, Marvin Waldman
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-0hnnl
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Fast event-based electron counting for small molecule structure determination by MicroED

, Authors: Niko Vlahakis, Songrong Qu, Logan Richards, Lygia Silva deMoraes, Duilio Cascio, Hosea Nelson, Jose Rodriguez
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-p24xf
 
Category: Energy
,
Review
, Title:

Progress Towards Stable Organic Solar Cells

, Authors: Newayemedhin Tegegne, Leonato Nchinda, Tjaart Krüger
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-snzf8
 
Category: Organic Chemistry
,
Working Paper
, Title:

Facile Generation of ortho-Quinodimethanes Toward Polycy-clic Compounds

, Authors: Kazuya Inagaki, Yuna Onozawa, Yuki Fukuhara, Daisuke Yokogawa, Kei Muto, Junichiro Yamaguchi
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-dnf75
 
Category: Materials Science
,
Working Paper
, Title:

Spontaneous Chemical Capping with Bis(trifluoromethanesulfonyl)imide-Based Additive for Photoabsorbers in Perovskite Solar Cells

, Authors: Naoyuki Nishimura, Ryuzi Katoh, Hiroyuki Kanda, Takurou N. Murakami
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-jlg7m
 
Category: Catalysis
,
Working Paper
, Title:

On the Origin of Superior Hydrogen Evolution Activity on Composite Ni/Ni3S2 Catalysts: A First Principles Investigation

, Authors: Dipam Manish Patel, Gyeong Hwang
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-rhf99
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Different ion maps for the same substance? Glucose analysis by MS Imaging with betaine aldehyde derivatization and NEDC matrix.

, Authors: Paulina Kret, Przemysław Mielczarek, Giuseppe Grasso, Piotr Suder, Anna Bodzoń-Kułakowska
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-r6k72
 
Category: Catalysis
,
Working Paper
, Title:

Role of metal coordinated auxiliary residues in catalysis: A structural and mechanistic study.

, Authors: Amith Kamble, Dhruv Pahwa, Pravindra kumar
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-cnp4g
 
Category: Materials Chemistry
,
Working Paper
, Title:

Multilayer Molecular Moiré Superlattices of para Phenylene Diamine Exhibit Angle-dependent and pH Controlled High Interfacial Electrical Conductivity Through Tunneling

, Authors: Ujjala Dey, Arun Chattopadhyay
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-f9pf4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

PathInHydro, a set of machine learning models to identify unbinding pathways of gas molecules in [NiFe] hydrogenases

, Authors: Farzin Sohraby, Jing-Yao Guo, Ariane Nunes-Alves
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-6fb7g
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Constrained TACC3 peptidomimetics for a non-canonical protein-protein interface elucidate allosteric communication in Aurora-A Kinase

, Authors: Diana Gimenez, Martin Walko, Jennifer Miles, Megan Wright, Richard Bayliss, Wilson Andrew
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-299w9
 
Category: Materials Chemistry
,
Working Paper
, Title:

Continuous photo-flow synthesis of heterohelicenes

, Authors: Katherine Lyon, Chenyu Pan, Shainthavaan Sathiyalingam, Yang Wu, Jochen R. Brandt
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-cgnhq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular Association and Reactivity of the Pyridine Dimer Cation

, Authors: Amol Tagad, G Naresh Patwari
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-f5kkq-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Gold Nanorods Grant an ON-OFF Control over the Kinetics of the Z-E Isomerization of Azobenzene-Based Photoswitch via Thermoplasmonic Effect

, Authors: Nina Tarnowicz-Staniak, Mateusz Staniak, Marta Dudek, Marek Grzelczak, Katarzyna Matczyszyn
Version undefined posted 09 September 2024
Posted
Sep 09, 2024
10.26434/chemrxiv-2024-vnj32-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Mechanistic and thermodynamic characterization of dynamic topology in an unassembled transmembrane protein

, Authors: ByungUk Park, Reid Van Lehn
Version undefined posted 10 September 2024
Posted
Sep 10, 2024
10.26434/chemrxiv-2024-bpgtt
 
Category: Energy
,
Working Paper
, Title:

Strategic Electrolyte Design to Address Solubility Competition between Redox-Active Molecules and Supporting Salts

, Authors: Juran Noh, Heather Job, Hieu Doan, Kee Sung Han, Lily Robertson, Lu Zhang, Rajeev Surendran Assary, Karl Mueller, Vijayakumar Murugesan, Yangang Liang
Version undefined posted 10 September 2024
Posted
Sep 10, 2024
10.26434/chemrxiv-2024-4bgnd
 
Category: Materials Chemistry
,
Working Paper
, Title:

2D Interfacial Crystallization Stabilized by Short-Chain Aliphatic Interfaces

, Authors: Hamish W. A. Swanson, Kenny Barriales, Emmet A. Sherman, Tai-De Li, Alan R. Kennedy, Tell Tuttle, Rein V. Ulijn, King Hang Aaron Lau
Version undefined posted 10 September 2024
Posted
Sep 10, 2024
10.26434/chemrxiv-2024-p305k
 
Category: Organic Chemistry
,
Working Paper
, Title:

In Silico Screening of P,N-Ligands Facilitates Optimization of Au(III)-Mediated S-Arylation

, Authors: Joseph Treacy, James Tilden, Elaine Chao, Zihuan Fu, Alexander Spokoyny, Kendall Houk, Heather Maynard
Version undefined posted 10 September 2024
Posted
Sep 10, 2024
10.26434/chemrxiv-2024-x1824
 
Category: Physical Chemistry
,
Review
, Title:

Physics-based Modeling in the New Era of Enzyme Engineering

, Authors: Christopher Jurich, Qianzhen Shao, Xinchun Ran, Zhongyue Yang
Version undefined posted 10 September 2024
Posted
Sep 10, 2024
10.26434/chemrxiv-2024-0z1gn
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Evaluation of Anti-Alzheimer’s Potential of Azo-Stilbene-Thioflavin-T derived Multifunctional Molecules: Synthesis, Metal and Abeta Species Binding and Cholinesterase Activity

, Authors: Monika Rana, Karna Terpstra, Citlali Gutierrez, Kerui Xu, Hemant Arya, Tarun K Bhatt, Liviu M Mirica, Anuj Kumar Sharma
Version undefined posted 10 September 2024
Posted
Sep 10, 2024
10.26434/chemrxiv-2024-7357m
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Exploring the Potential of Natural Orbital Functionals: A Perspective

, Authors: Mario Piris
Version undefined posted 10 September 2024
Posted
Sep 10, 2024
10.26434/chemrxiv-2024-qhg51
 
Category: Energy
,
Working Paper
, Title:

Multiple Reaction Pathways for Oxygen Evolution as Key Factor for the Catalytic Activity of Nickel-Iron (Oxy)Hydroxides

, Authors: Giuseppe Mattioli, Leonardo Guidoni
Version undefined posted 10 September 2024
Posted
Sep 10, 2024
10.26434/chemrxiv-2024-l65kd
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

viAFM - a Python toolset for virtual Atomic Force Microscopy

, Authors: Katarzyna Walczewska-Szewc, Beata Niklas, Wieslaw Nowak
Version undefined posted 10 September 2024
Posted
Sep 10, 2024
10.26434/chemrxiv-2024-0h32j
 
Category: Energy
,
Working Paper
, Title:

Which Flavor of 9,10-Bis(phenylethynyl)anthracene is Best for Perovskite-Sensitized Triplet-Triplet Annihilation?

, Authors: Colette Sullivan, Adrienn Szucs, Andrew Cantrell, Katherine Shulenberger, Theo Siegrist, Lea Nienhaus
Version undefined posted 10 September 2024
Posted
Sep 10, 2024
10.26434/chemrxiv-2024-65rbb-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Click Chemistry-Driven Dual Nanosystem for miR-122 Detection with Single-Base Specificity from Tumour Cells

, Authors: Agustín Robles-Remacho, Ismael Martos-Jamai, Mavys Tabraue-Chávez, Araceli Aguilar-González, Jose Antonio Laz-Ruiz, Victoria Cano-Cortés, Francisco Javier López-Delgado, Juan Jose Guardia-Monteagudo, Salvatore Pernagallo, Juan Jose Diaz-Mochon, Rosario Maria Sanchez-Martin
Version undefined posted 10 September 2024
Posted
Sep 10, 2024
10.26434/chemrxiv-2024-9dfbl
 
Category: Physical Chemistry
,
Working Paper
, Title:

Continuous Tuning of Intersystem Crossing Times in Rose Bengal Water/Methanol Solutions

, Authors: Onno Strolka, Pascal Rauthe, Tim Muschik, Philipp Frech, André Niebur, Andreas-Neil Unterreiner, Jannika Lauth
Version undefined posted 10 September 2024
Posted
Sep 10, 2024
10.26434/chemrxiv-2024-5pspg
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

High-resolution geospatial database: national criteria-air-pollutant concentrations in the contiguous U.S., 2016 – 2020

, Authors: Tianjun Lu, Sun-Young Kim, Julian Marshall
Version undefined posted 10 September 2024
Posted
Sep 10, 2024
10.26434/chemrxiv-2024-zg5f1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Deoxygenative Z-selective olefination of aliphatic alcohols

, Authors: Sai Rohini Narayanan Kolusu, Irene Sánchez-Sordo, Carla Aira-Rodríguez, Emanuele Azzi, Manuel Nappi
Version undefined posted 10 September 2024
Posted
Sep 10, 2024
10.26434/chemrxiv-2024-cch7s
 
Category: Catalysis
,
Working Paper
, Title:

Computational Design of Gallium Imides for Methane Activation

, Authors: Sylvester Zhang, Peter McBreen, Chao-Jun Li, Rustam Khaliullin
Version undefined posted 10 September 2024
Posted
Sep 10, 2024
10.26434/chemrxiv-2024-8hv7c
 
Category: Polymer Science
,
Working Paper
, Title:

Frontal Polymerization of Covalent Adaptable Networks

, Authors: Christoph Schmidleitner, Matthias Udo Kriehuber, Sandra Schlögl, Elisabeth Rossegger
Version undefined posted 10 September 2024
Posted
Sep 10, 2024
10.26434/chemrxiv-2024-k4vjd
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Surface Coordination Chemistry of Graphitic Carbon Nitride from Ag Molecular Probes

, Authors: Sk Amanullah, Weicheng Cao, Enzo Brack, Milivoj Plodinec, Christophe Copéret
Version undefined posted 10 September 2024
Posted
Sep 10, 2024
10.26434/chemrxiv-2024-kmvvw
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Grignard Reagents as Simple Preatalysts for the Dehydrocoupling of Amines and Silanes

, Authors: Claire Bushey, Diego Javier-Jimenez, Matthew Reuter, Rory Waterman
Version undefined posted 10 September 2024
Posted
Sep 10, 2024
10.26434/chemrxiv-2024-nq72z-v2
 
Category: Catalysis
,
Working Paper
, Title:

Organo-electrocatalyst realizing efficient hydrogen production

, Authors: Jiarui Yang, Wen-hao Li, Dingsheng Wang, Yadong Li
Version undefined posted 10 September 2024
Posted
Sep 10, 2024
10.26434/chemrxiv-2024-v4c39-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Dynamic sampling from ex vivo adipose tissue using droplet-based microfluidics supports separate mechanisms for glycerol and fatty acid secretion

, Authors: Md Moniruzzaman, Andresa Bezerra, Md Mohibullah, Robert Judd, James Granneman, Christopher Easley
Version undefined posted 10 September 2024
Posted
Sep 10, 2024
10.26434/chemrxiv-2024-c6k5t-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Residue interactions guide translational diffusion of proteins

, Authors: Elham Fazelpour, Jennifer Haseleu, Christopher Fennell
Version undefined posted 10 September 2024
Posted
Sep 10, 2024
10.26434/chemrxiv-2024-ngfvp
 
Category: Nanoscience
,
Working Paper
, Title:

Fuel-Driven Phospholipid Vesicles with Temporal Control for Regulated Cargo Release

, Authors: Akhil Venugopal, Subhadip Ghosh, Annalisa Calo, Gian Marco Tuveri, Zhendong Xie, Giuseppe Battaglia, Mohit Kumar
Version undefined posted 10 September 2024
Posted
Sep 10, 2024
10.26434/chemrxiv-2024-k87wm
 
Category: Polymer Science
,
Working Paper
, Title:

Self-Strengthening Tough Elastomers Enabled by Dynamic Bottlebrush Mechanophores

, Authors: Jun-Jie Wang, Xing-Yuan Zhang, Qianyi Liu, Jun Wen, Rong Zhu
Version undefined posted 10 September 2024
Posted
Sep 10, 2024
10.26434/chemrxiv-2024-w9fqr
 
Category: Organic Chemistry
,
Working Paper
, Title:

A radical-polar crossover approach to complex nitrogen heterocycles via the triplet state

, Authors: Zachariah Lockhart, Mihai Popescu, Juan Alegre-Requena, Jay Ahuja, Robert Paton, Martin Smith, Shaokang Chai
Version undefined posted 11 September 2024
Posted
Sep 11, 2024
10.26434/chemrxiv-2023-pcv6m-v2
 
Category: Catalysis
,
Working Paper
, Title:

Directed Evolution of a Modular Polyketide Synthase Thioesterase for Generation of a Hybrid Macrocyclic Ring System

, Authors: Maria L. Adrover-Castellano, Brian J. Curtis, Jennifer J. Schmidt, Carolyn A. Glasser, Damilola E. Olukorede, Fengrui Qu, David H. Sherman
Version undefined posted 11 September 2024
Posted
Sep 11, 2024
10.26434/chemrxiv-2024-02cj6-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Rapid Generation of Hyperdiverse Chemical Libraries

, Authors: John S. Albin, Gha Young Lee, Corey Johnson, Dimuthu Ashcharya Vithanage, Wayne Vuong, Bradley L. Pentelute
Version undefined posted 11 September 2024
Posted
Sep 11, 2024
10.26434/chemrxiv-2024-60bwl-v3
 
Category: Materials Science
,
Working Paper
, Title:

End-To-End Learning of Classical Interatomic Potentials for Benchmarking Anion Polarization Effects in Lithium Polymer Electrolytes

, Authors: Pablo A. Leon, Avni Singhal, Jurgis Ruza, Jeremiah Johnson, Yang Shao-Horn, Rafael Gomez-Bombarelli
Version undefined posted 11 September 2024
Posted
Sep 11, 2024
10.26434/chemrxiv-2024-8r8j1-v2
 
Category: Catalysis
,
Working Paper
, Title:

Bimetallic Synergy in Ru−Pt Alloy Catalyst for Polyethylene Hydrogenolysis

, Authors: Yukari Yamazaki, Xiongjie Jin, Weihan Sun, Katsutoshi Nomoto, Kohei Takahashi, Hiroki Miura, Tetsuya Shishido, Akira Nakayama, Kyoko Nozaki
Version undefined posted 11 September 2024
Posted
Sep 11, 2024
10.26434/chemrxiv-2024-sm1lp
 
Category: Catalysis
,
Working Paper
, Title:

Mechanistic Investigations of a Hydrogen-Evolving Cobalt Diimine-Dioxime Complex in an Oxygen Environment: Roles of Secondary Coordination Sphere, Brønsted Acid, and Axial Ligand

, Authors: Yu-Syuan Tsai, Yu-Wei Chen, Charasee Laddika Dayawansa, Hsuan Chang, Wen-Ching Chen, Jiun-Shian Shen, Tiow-Gan Ong, Glenn P. A. Yap, Vincent C.-C. Wang
Version undefined posted 11 September 2024
Posted
Sep 11, 2024
10.26434/chemrxiv-2024-0s03g
 
Category: Nanoscience
,
Working Paper
, Title:

Transfection of Macrophages with PAMAM-Pyrrolidone Dendrimers Complexed with Cu(II)- or Zn(II)- ions as Carriers of Genetic Material.

, Authors: Anna Janaszewska, Monika Marcinkowska, Piotr Tarach, Julia Debicka, Barbara Klajnert-Maculewicz, Jørn Bolstad Christensen
Version undefined posted 11 September 2024
Posted
Sep 11, 2024
10.26434/chemrxiv-2024-ltgwp
 
Category: Physical Chemistry
,
Working Paper
, Title:

Excited-State Reaction Dynamics of the Radical Anions Revealed by the Novel Time-Resolved Photofragment Depletion Spectroscopy

, Authors: Sejun An, Sang Kyu Kim
Version undefined posted 11 September 2024
Posted
Sep 11, 2024
10.26434/chemrxiv-2024-xdp9p
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Structural analysis of four cyclic antimicrobial hexapeptides in aqueous solution and in micelles, towards membrane-mimicking nanodiscs

, Authors: Fredrik G. Rylandsholm, Philip Rainsford, Monika Krupova, Tone Kristoffersen, Tonje Haugen, Bjørn Olav Brandsdal, John Sigurd Svendsen, Johan Isaksson
Version undefined posted 11 September 2024
Posted
Sep 11, 2024
10.26434/chemrxiv-2024-fvvlt
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electrophilic Halogenation of Allenoates and 3-Alkynoates: Syn-thesis of 1,4-Dicarbonyl 3-(E)-Haloalkenes and Mechanistic Investigations

, Authors: Paru Jamwal, Yumnam Nganthoinganbi, Ming-Kang Tsai, Ramani Gurubrahamam
Version undefined posted 11 September 2024
Posted
Sep 11, 2024
10.26434/chemrxiv-2024-wmscl
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Automated Force Field Developer and Optimizer Platform: Torsion Reparameterization

, Authors: Alejandro Blanco-Gonzalez, William Betancourt, Ryan Snyder, Shi Zhang, Timothy J. Giese, Andreas W. Goetz, Kenneth M. Merz, Jr., Darrin M. York, Hasan Metin Aktulga, Madushanka Manathunga
Version undefined posted 11 September 2024
Posted
Sep 11, 2024
10.26434/chemrxiv-2024-lcnx1
 
Category: Polymer Science
,
Working Paper
, Title:

Dynamic phase behavior of amorphous solid dispersions revealed with in situ stimulated Raman scattering microscopy

, Authors: Teemu Tomberg, Ilona Hämäläinen, Clare Strachan, Bert van Veen
Version undefined posted 11 September 2024
Posted
Sep 11, 2024
10.26434/chemrxiv-2024-btp37
 
Category: Organic Chemistry
,
Working Paper
, Title:

Rh-Catalyzed trans-Divinylcyclopropane Rearrangement: A Convenient Approach to 1,5-Disubstituted 1,4-Cycloheptadienes

, Authors: Han-Xiao Li, Zeyuan Shen, Jiguo Ma, Zhi-Xiang Yu
Version undefined posted 11 September 2024
Posted
Sep 11, 2024
10.26434/chemrxiv-2024-mn5bk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Smooth dispersion is physically appropriate: Assessing and amending the D4 dispersion model

, Authors: Nikolay V. Tkachenko, Linus Bjarne Dittmer, Rebecca Tomann, Martin Head-Gordon
Version undefined posted 11 September 2024
Posted
Sep 11, 2024
10.26434/chemrxiv-2024-31x2z
 
Category: Catalysis
,
Working Paper
, Title:

Unraveling the Mechanistic Insights of Electrochemical PFAS Substrate Degradation

, Authors: Ashwin Chaturvedi, Pramod Tiwari, Soumalya Sinha, Jianbing Jiang
Version undefined posted 11 September 2024
Posted
Sep 11, 2024
10.26434/chemrxiv-2024-t91vx
 
Category: Catalysis
,
Working Paper
, Title:

Heterogenous Perfluorooctanoic Acid Degradation with Molecular Copper Electrocatalyst

, Authors: Pramod Tiwari, Soumalya Sinha, Jianbing Jiang
Version undefined posted 11 September 2024
Posted
Sep 11, 2024
10.26434/chemrxiv-2024-m4ld8
 
Category: Materials Chemistry
,
Working Paper
, Title:

Intercalation Phenomena in Two-Dimensional Hybrid Perovskites Featuring Discrete Free Volume Elements

, Authors: Kevin Whitham, Jisook Hong, Liang Tan, Brett Helms
Version undefined posted 11 September 2024
Posted
Sep 11, 2024
10.26434/chemrxiv-2024-zgg6v
 
Category: Materials Science
,
Review
, Title:

q-Gaussian and q-BWF functions for the deconvolution of Raman and infrared spectra of Calcite

, Authors: Amelia Carolina Sparavigna
Version undefined posted 11 September 2024
Posted
Sep 11, 2024
10.26434/chemrxiv-2024-nsmch
 
Category: Materials Chemistry
,
Working Paper
, Title:

Carbon Capture from Natural Gas Flue Emissions and Air via (Bi)Carbonate Formation in a Cyclodextrin-Based Metal-Organic Framework

, Authors: S. Alexandra Lim, Mary Zick, Jaehwan Kim, Benjamin Rhodes, Tristan Pitt, Ronald Jerozal, Alexander Forse, Phillip Milner
Version undefined posted 11 September 2024
Posted
Sep 11, 2024
10.26434/chemrxiv-2024-14jdg
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

NO Oxidation States in Nonheme Iron Nitrosyls: A DMRG-CASSCF Study of {FeNO}6 –10 Complexes

, Authors: Quan Phung, Ho Nam, Vic Austen, Takeshi Yanai, Abhik Ghosh
Version undefined posted 11 September 2024
Posted
Sep 11, 2024
10.26434/chemrxiv-2024-dcpqv
 
Category: Energy
,
Working Paper
, Title:

Universal Workflow Language and Software Enables Geometric Learning and FAIR Scientific Protocol Reporting

, Authors: Robert Epps, Amanda Volk, Robert White, Robert Tirawat, Rosemary Bramante, Joseph Berry
Version undefined posted 11 September 2024
Posted
Sep 11, 2024
10.26434/chemrxiv-2024-l2q53
 
Category: Organic Chemistry
,
Working Paper
, Title:

Expanding the Chemical Space: Functionalized Ethynyl Oxazoles as Versatile Reagents for the Click Chemistry

, Authors: Pavlo Barun, Anastasiia Hoida, Illia Borbat, Bohdan Vashchenko
Version undefined posted 11 September 2024
Posted
Sep 11, 2024
10.26434/chemrxiv-2024-7spxf-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Turning Trash to Treasure: The Influence of Carbon Waste Source on the Photothermal Behaviour of Plasmonic Titanium Carbide Interfaces

, Authors: Matthew Margeson, Mark Atwood, Mita Dasog
Version undefined posted 11 September 2024
Posted
Sep 11, 2024
10.26434/chemrxiv-2024-3l5n4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cobalt-Hydride Catalyzed Alkene-Carboxylate Transposition (ACT) of Allyl Carboxylates via 1,2-Radical Migration (RaM)

, Authors: Gaoyuan Zhao, Arman Khosravi, Sahil Sharma, Djamaladdin Musaev, Ming-Yu Ngai
Version undefined posted 11 September 2024
Posted
Sep 11, 2024
10.26434/chemrxiv-2024-glz1z
 
Category: Energy
,
Working Paper
, Title:

Toward zero-excess lithium sulfur batteries: a systematic coin cell parameter study

, Authors: Josh Cruddos, James Robinson, Paul Shearing, Alexander Rettie
Version undefined posted 11 September 2024
Posted
Sep 11, 2024
10.26434/chemrxiv-2024-lgs43
 
Category: Materials Science
,
Working Paper
, Title:

MORE-Q, Dataset for molecular olfactorial receptor engineering by quantum mechanics

, Authors: Li Chen, Leonardo Rafael Medrano Sandonas, Philipp Traber, Arezoo Dianat, Nina Tverdokhleb, Mattan Hurevich, Shlomo Yitzchaik, Rafael Gutierrez, Alexander Croy, Gianaurelio Cuniberti
Version undefined posted 11 September 2024
Posted
Sep 11, 2024
10.26434/chemrxiv-2024-zvt26
 
Category: Analytical Chemistry
,
Working Paper
, Title:

The FTIR-ATR Spectroscopy and Multivariate Data Analysis (MVDA) for Halal Authentication on Animal Fatty Acids

, Authors: Muhammad Zulhelmi Nazri, Norliza Abdul Latiff, Siti Nor Azlina Abd Rashid, Salimah Ab Malik, Hajar Aminah A. Karim, Muhamad Shirwan Abdullah Sani, Dayang Norulfairuz Abang Zaidel, Norazah Basar
Version undefined posted 12 September 2024
Posted
Sep 12, 2024
10.26434/chemrxiv-2024-g0mdn
 
Category: Materials Chemistry
,
Working Paper
, Title:

The oxygen paradox in alkaline zinc-air battery via the competition of an unidentified anodic chemical reduction with cathodic kinetics

, Authors: Subhra R. Pattanayak, Pallavi Thakur, Tharangattu N. Narayanan
Version undefined posted 12 September 2024
Posted
Sep 12, 2024
10.26434/chemrxiv-2024-2rxlx
 
Category: Polymer Science
,
Working Paper
, Title:

Self-Brushing Block Copolymers for Defect Self-Healing in Directed Self-Assembly

, Authors: Whitney Loo, Hongbo Feng, Beihang Yu, Scott Dhuey, Ricardo Ruiz, Paul Nealey
Version undefined posted 12 September 2024
Posted
Sep 12, 2024
10.26434/chemrxiv-2024-vpvtp
 
Category: Organic Chemistry
,
Working Paper
, Title:

In silico studies and in vitro evaluation of isatin-pyridine oximes hybrids as novel reactivators of acetylcholinesterase inhibited by an A-230 surrogate

, Authors: Leandro Bernardo, Leandro Vieira, Caio Borges, Pedro Buitrago, Kamil Kuča, Tanos França, Samir Cavalcante, Roberto Sousa, Antonio Lima, Daniel Kitagawa
Version undefined posted 12 September 2024
Posted
Sep 12, 2024
10.26434/chemrxiv-2024-115r1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Konnektor: A framework for using graph theory to plan networks for free energy calculations

, Authors: Benjamin Ries, Richard J Gowers, James RB Eastwood, Irfan Alibay, Hannah M Baumann, David WH Swenson, Michael M Henry, David Mobley
Version undefined posted 12 September 2024
Posted
Sep 12, 2024
10.26434/chemrxiv-2024-wjqsq
 
Category: Organic Chemistry
,
Working Paper
, Title:

Contrasteric glycosylations of cotylenol and 1,2-diols by virtual linker selection

, Authors: Dylan Snelson, Stephen Ting, Ryan Shenvi
Version undefined posted 12 September 2024
Posted
Sep 12, 2024
10.26434/chemrxiv-2024-j7c15
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Knowledge-informed molecular design for zeolite synthesis using ChatGPT towards human-machine collaboration

, Authors: Shusuke Ito, Koki Muraoka, Akira Nakayama
Version undefined posted 12 September 2024
Posted
Sep 12, 2024
10.26434/chemrxiv-2024-wqxl7-v5
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Development of Selective Nanomolar Cyclic Peptide Ligands as GBA1 Enzyme Stabilisers

, Authors: Rebecca Katzy, Renier van Neer, Maria Ferraz, Kim Nicolai, Toby Passioura, Hiroaki Suga, Seino Jongkees, Marta Artola
Version undefined posted 12 September 2024
Posted
Sep 12, 2024
10.26434/chemrxiv-2024-hfk3c
 
Category: Physical Chemistry
,
Working Paper
, Title:

Electro-Inductive Effects Are Additive

, Authors: Johannes Westphäling, Hanna Lee, Mu-Hyun Baik
Version undefined posted 12 September 2024
Posted
Sep 12, 2024
10.26434/chemrxiv-2024-hfc4x
 
Category: Chemical Engineering and Industrial Chemistry
,
Review
, Title:

Balancing Act: Environmental, Social, and Economic Impacts of PFAS Removal from Water

, Authors: Md. Moshiur Rahman Tushar, Zaki Alam Pushan, Nirupam Aich, Lewis Rowles
Version undefined posted 12 September 2024
Posted
Sep 12, 2024
10.26434/chemrxiv-2024-ds733
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Molecular Processes that Control Adiponitrile Electrosynthesis in Near-Electrode Microenvironments

, Authors: Ricardo Mathison, Rasha Atwi, Hannah B. McConnell, Emilio Ochoa, Elina Rani, Toshihiro Akashige, Jason A. Röhr, André D. Taylor, Claudia E. Avalos, Eray S. Aydil, Nav Nidhi Rajput, Miguel A. Modestino
Version undefined posted 12 September 2024
Posted
Sep 12, 2024
10.26434/chemrxiv-2024-sdzs1
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Mass Spectrometrical Surface Chemistry Study of Aluminum Nitride ALD from Tris-Dimethylamido Aluminum and Ammonia

, Authors: Pamburayi Mpofu, Houyem Hafdi, Jonas Lauridsen, Oscar Alm, Tommy Larsson, Henrik Pedersen
Version undefined posted 12 September 2024
Posted
Sep 12, 2024
10.26434/chemrxiv-2024-f4c4k
 
Category: Catalysis
,
Working Paper
, Title:

Cyclopalladation of a Covalent Organic Framework for Near-Infrared Light-Driven Photocatalytic Hydrogen Peroxide Production

, Authors: Andrés Rodríguez-Camargo, Maxwell W. Terban, Martina Paetsch, Elio A. Rico, Radhika Hirpara, Viola Duppel, Igor Moudrakovski, Martin Etter, Néstor Guijarro, Robert E. Dinnebier, Liang Yao, Bettina V. Lotsch
Version undefined posted 12 September 2024
Posted
Sep 12, 2024
10.26434/chemrxiv-2024-9m6nj
 
Category: Organic Chemistry
,
Working Paper
, Title:

3D Electron Diffraction Structure of an Organic Semiconductor Reveals Conformational Polymorphism

, Authors: Hirofumi Kurokawa, Saori Maki-Yonekura, Kiyofumi Takaba, Toshiki Higashino, Satoru Inoue, Tatsuo Hasegawa, Koji Yonekura
Version undefined posted 12 September 2024
Posted
Sep 12, 2024
10.26434/chemrxiv-2024-pslhg
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Reversible Grafting in Surface Organometallic Chemistry with a Late Transition-Metal Amidinate Precursor

, Authors: Christian Ehinger, Christophe Copéret
Version undefined posted 12 September 2024
Posted
Sep 12, 2024
10.26434/chemrxiv-2024-jnbgl
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

No Bridge Between Us: Two Distant Iron Ions Comprise the Active Site of Alkane Monooxygenase (AlkB)

, Authors: Clorice Reinhardt, Juliet Lee, Lauren Hendricks, Tierani Green, Lily Kunczynski, August Jaunzarins Roberts, Naomi Miller, Noga Rafalin, Heather Kulik, Christopher Pollock, Rachel Narehood Austin
Version undefined posted 12 September 2024
Posted
Sep 12, 2024
10.26434/chemrxiv-2024-301wv
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Diverse Library of 5a-Substituted Carba-Glucosamines

, Authors: Bjarne Silkenath, Dennis Kläge, Philip Eppelin, Jörg S. Hartig, Valentin Wittmann
Version undefined posted 12 September 2024
Posted
Sep 12, 2024
10.26434/chemrxiv-2024-tw00g
 
Category: Physical Chemistry
,
Working Paper
, Title:

Excited-state structural characterisation of a series of nanosecond-lived [Fe(terpy)2]2+ derivatives using X-ray Solution Scattering

, Authors: Bianca L. Hansen, Verena Markmann, Mátyás Pápai, Philipp Lenzen, Morten Lunn Haubro, Antal Mikeházi, Zoltán Németh, Andor Vancza, Matteo Levantino, Serhane Zerdane, Diana Bregenholt Zederkof, Dmitry Khakhulin, Asmus Ougaard Dohn, Martin Meedom Nielsen, Kristoffer Haldrup, György Vankó
Version undefined posted 12 September 2024
Posted
Sep 12, 2024
10.26434/chemrxiv-2024-wxt4z
 
Category: Materials Science
,
Working Paper
, Title:

Tracking Dendrites and Solid Electrolyte Interphase Formation with Dynamic Nuclear Polarization - NMR Spectroscopy

, Authors: Ayan Maity, Asya Svirinovsky Arbeli, Yehuda Buganim, Chen Oppenheim, Michal Leskes
Version undefined posted 12 September 2024
Posted
Sep 12, 2024
10.26434/chemrxiv-2024-jwkc5
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A computationally efficient, zero-dimensional stack model for simulating redox flow battery performance

, Authors: Bertrand Neyhouse, Nicholas Price, Fikile Brushett
Version undefined posted 12 September 2024
Posted
Sep 12, 2024
10.26434/chemrxiv-2024-73bsp
 
Category: Energy
,
Working Paper
, Title:

A High Energy Density Li-ion Battery Cathode Using Only Industrial Elements

, Authors: Eshaan S. Patheria, Pedro Guzman, Leah S. Soldner, Michelle D. Qian, Colin T. Morrell, Seong Shik Kim, Kyle Hunady, Elena R. Priesen Reis, Nicholas V. Dulock, James R. Neilson, Johanna Nelson Weker, Brent Fultz, Kimberly A. See
Version undefined posted 12 September 2024
Posted
Sep 12, 2024
10.26434/chemrxiv-2024-vvwn4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Multisite λ Dynamics for Protein-DNA Binding Affinity Prediction

, Authors: Carmen Al Masri, Jonah Vilseck, Jin Yu, Ryan Hayes
Version undefined posted 12 September 2024
Posted
Sep 12, 2024
10.26434/chemrxiv-2024-g2ccb
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Naphtho[1,2-b][1,4]diazepinedione-based P2X4 Receptor Antagonists from Structure-Activity Relationships Study Towards PET Tracer Development

, Authors: Katharina Sophie Erlitz, Ann-Kathrin Prinz, Stefan Wagner, Joana Massa, Calvin Dunker, Meike Höhl, Angelika Griep, Róisín M. McManus, Sonja Schelhaas, Oliver Koch, Anna Junker
Version undefined posted 12 September 2024
Posted
Sep 12, 2024
10.26434/chemrxiv-2024-xpq3n
 
Category: Materials Chemistry
,
Working Paper
, Title:

Metal-Organic Frameworks as Anchors for Giant Unilamellar Vesicle Immobilization

, Authors: Aroosha Faheem, Mason C. Lawrence, Gazi A. Bushra, Barry Blight
Version undefined posted 12 September 2024
Posted
Sep 12, 2024
10.26434/chemrxiv-2024-b6d4w
 
Category: Analytical Chemistry
,
Working Paper
, Title:

High Dimensional and Complex Spectrometric Data Analysis of an Organic Compound using Large Multimodal Models and Chained Outputs

, Authors: Kevin Kawchak
Version undefined posted 12 September 2024
Posted
Sep 12, 2024
10.26434/chemrxiv-2024-06gf1
 
Category: Catalysis
,
Working Paper
, Title:

Influence of the pH Gradient on Bipolar Membrane Operation

, Authors: Patrick Giesbrecht, Michael Freund
Version undefined posted 12 September 2024
Posted
Sep 12, 2024
10.26434/chemrxiv-2024-wfxrr
 
Category: Materials Chemistry
,
Working Paper
, Title:

Naphtho[2,3-a]pyrene Thin Films – H,I, or J? Aggregate Alphabet Soup

, Authors: Colette Sullivan, Adrienn Szucs, Theo Siegrist, Lea Nienhaus
Version undefined posted 12 September 2024
Posted
Sep 12, 2024
10.26434/chemrxiv-2024-rqzh9
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Direct Evidence for Buffer-Enhanced Proton-Coupled Electron Transfer in Metal Aquo Bond Formation

, Authors: Matthew Kessinger, Thomas Whittemore, Silvia Grandi, Evgeny Danilov, Stefano Caramori, Felix Castellano, Gerald Meyer
Version undefined posted 13 September 2024
Posted
Sep 13, 2024
10.26434/chemrxiv-2024-l776x
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Chemoinformatic characterization of NAPROC-13: A database for natural product 13C NMR dereplication

, Authors: Juan F. Avellaneda-Tamayo, Naicolette A. Agudo-Muñoz, Javier E. Sánchez-Galán, José Luis López-Pérez, José L. Medina-Franco
Version undefined posted 13 September 2024
Posted
Sep 13, 2024
10.26434/chemrxiv-2024-spksf-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Design, synthesis, and biological evaluation of novel azaspirooxindolinone derivatives as potent inhibitors of ITK and BTK-positive cancers

, Authors: Gopal Muddasani, Naveen Kumar Rampeesa, Sreenivasareddy Anugu, Pullareddy Muddasani, Soňa Gurská, Petr Džubák, Marián Hajdúch, Viswanath Das, Rambabu Gundla
Version undefined posted 13 September 2024
Posted
Sep 13, 2024
10.26434/chemrxiv-2024-hrfmw-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Structure-selection dynamics of cobalt nanoparticles from solution synthesis and their impact on the catalytic functionality

, Authors: Carlos Triana, Greta Patzke, Florian Keller, Marcella Iannuzzi, Lukas Reith, Kenneth Marshall, Wouter van Beek
Version undefined posted 13 September 2024
Posted
Sep 13, 2024
10.26434/chemrxiv-2024-q51c9
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Novel Azaspirooxindolinone-Based PROTACs for Selective BTK Degradation and Enhanced Anticancer Activity

, Authors: Naveen Kumar Rampeesa, Rambabu Gundla, Gopal Muddasani, Sudhakar Tangallapally, Sreenivasa Anugu, Soňa Gurská, Juan Bautista De Sanctis, Petr Džubák, Marián Hajdúch, Viswanath Das
Version undefined posted 13 September 2024
Posted
Sep 13, 2024
10.26434/chemrxiv-2024-pxdtn-v2
 
Category: Catalysis
,
Working Paper
, Title:

Decoding the Promotional Effect of Iron in Bimetallic Pt-Fe-Nanoparticles for the Low Temperature Reverse Water-Gas Shift Reaction

, Authors: Colin Hansen, Wei Zhou, Enzo Brack, Yuhao Wang, Chunliang Wang, James Paterson, Jamie Southouse, Christophe Copéret
Version undefined posted 13 September 2024
Posted
Sep 13, 2024
10.26434/chemrxiv-2024-hzlgd-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Dynamic Nuclear Polarization with Conductive Polymers

, Authors: Quentin Stern, Guillaume Verhaeghe, Théo El Daraï, Damien Montarnal, Nghia Huu Le, Laurent Veyre, Chloé Thieuleux, Charlotte Bocquelet, Olivier Cala, Sami Jannin
Version undefined posted 13 September 2024
Posted
Sep 13, 2024
10.26434/chemrxiv-2024-q6dkh-v2
 
Category: Catalysis
,
Working Paper
, Title:

Wireless potentiometry of thermochemical heterogeneous catalysis

, Authors: Neil Razdan, Karl Westendorff, Yogesh Surendranath
Version undefined posted 13 September 2024
Posted
Sep 13, 2024
10.26434/chemrxiv-2024-vm26z-v2
 
Category: Inorganic Chemistry
,
Review
, Title:

Triazenide based metal precursors for vapour deposition

, Authors: Nathan O'Brien, Henrik Pedersen
Version undefined posted 13 September 2024
Posted
Sep 13, 2024
10.26434/chemrxiv-2024-ncqtl
 
Category: Organic Chemistry
,
Working Paper
, Title:

Defluorinative C−O Coupling between Trifluoromethylarenes and Alcohols via Copper Photoredox Catalysis

, Authors: Priya Saha, Mingoo Jin, Dennis Chung-Yang Huang
Version undefined posted 13 September 2024
Posted
Sep 13, 2024
10.26434/chemrxiv-2024-rbs2q
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Single-Cell Analysis of Perturbations in the Bacterial Cell Envelope Enabled by Monitoring Generalized Polarization of a Nile Red-Based Solvatochromic Peptide UNR-1

, Authors: Lucille Weiss, Dominique Bonnet, Dmytro Dziuba, Julie Karpenko
Version undefined posted 13 September 2024
Posted
Sep 13, 2024
10.26434/chemrxiv-2024-t8x5w
 
Category: Materials Chemistry
,
Working Paper
, Title:

Molecular simulation study of all-silica zeolites for the adsorptive removal of airborne chloroethenes

, Authors: Michael Fischer
Version undefined posted 13 September 2024
Posted
Sep 13, 2024
10.26434/chemrxiv-2024-w6kxl
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ligand Many-Body Expansion as a General Approach for Accelerating Transition Metal Complex Discovery

, Authors: Daniel Chu, David Gonzalez-Narvaez, Ralf Meyer, Aditya Nandy, Heather Kulik
Version undefined posted 13 September 2024
Posted
Sep 13, 2024
10.26434/chemrxiv-2024-m39d9
 
Category: Materials Chemistry
,
Working Paper
, Title:

Electron Donor-Functionalized Pyrenes with Amplified Spontaneous Emission for Violet-Blue Electroluminescent Devices Beyond the Spin Statistical Limit

, Authors: Philipp J. Welscher, Daniel Straub, Florian Stuempges, A. Lennart Respondek, Birgit Esser, Alexander J. C. Kuehne
Version undefined posted 13 September 2024
Posted
Sep 13, 2024
10.26434/chemrxiv-2024-38nsp
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

A nanoparticle contrast agent enables dynamic microscale X-ray computed tomography imaging of the soil aqueous phase

, Authors: Shuchen Wang, Anna Constantinou, Guanglei Zhang, Yihuai Zhang, Mohammad Javad Shojaei, Bo Zhou, Davey Jones, Tiina Roose, Martin Blunt, Theoni Georgiou, Iain Dunlop
Version undefined posted 13 September 2024
Posted
Sep 13, 2024
10.26434/chemrxiv-2024-cjnmw
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Phase-dependent polymerization isomerism in the coordination complexes of a flexible bis(β-diketonato) ligand

, Authors: Manuel Imperato, Alessio Nicolini, Matteo Boniburini, Silvia Gómez-Coca, Eliseo Ruiz, Fabio Santanni, Lorenzo Sorace, Andrea Cornia
Version undefined posted 13 September 2024
Posted
Sep 13, 2024
10.26434/chemrxiv-2024-hghfg
 
Category: Materials Science
,
Working Paper
, Title:

Evaluating ultra-fine friction grinding for the continuous production of nanofibrillated cellulose

, Authors: Huy Vu Duc Nguyen, Angus C. L. A. Crampton, Daniel F Schmidt, Tim Huber
Version undefined posted 13 September 2024
Posted
Sep 13, 2024
10.26434/chemrxiv-2024-kh8dv
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic hydrodenitrogenation of primary, secondary, and tertiary C12-alkyl amines over a platinum on zirconia catalyst

, Authors: Leoni-Franziska Klingelhöfer, Joakim Kattelus, Emma Verkama, Jorge Velasco, Leonhard Iser, Marcus Rose, Reetta Karinen, Riikka Puurunen
Version undefined posted 13 September 2024
Posted
Sep 13, 2024
10.26434/chemrxiv-2024-z1kc3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Copper-Photoredox-Catalyzed Divergent Strategy for the Site-selective Arylation and Alkylation of Glycines and peptides

, Authors: Prahallad Meher, M. Siva Prasad, Karan Ramdas Thombare, Sandip Murarka
Version undefined posted 13 September 2024
Posted
Sep 13, 2024
10.26434/chemrxiv-2024-hf343
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Two-fold proton coupled electron transfer of a Ta(V) aniline complex mediated by a redox active NNN pincer ligand

, Authors: Sotirios Pavlidis, Jasmin Alasadi, Amanda Opis-Basilio, Josh Abbenseth
Version undefined posted 13 September 2024
Posted
Sep 13, 2024
10.26434/chemrxiv-2024-5rjl7
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exploring Flavone Reactivity: A Quantum Mechanical Study and TDDFT Benchmark on UV-Vis Spectroscopy

, Authors: MANJEET BHATIA
Version undefined posted 13 September 2024
Posted
Sep 13, 2024
10.26434/chemrxiv-2024-xsnqj
 
Category: Catalysis
,
Working Paper
, Title:

Diastereoselective Anomeric C(sp3)-H Cyclization Towards the Design of New Generations of Cyclophane-Braced Glycopeptides

, Authors: Sokna Bazzi, Ameni Hadj Mohamed, Dmytro Ryzhakov, Juba Ghouilem, Mehdi A. Beniddir, Vincent Gandon, Samir MESSAOUDI
Version undefined posted 13 September 2024
Posted
Sep 13, 2024
10.26434/chemrxiv-2024-zgxwt
 
Category: Nanoscience
,
Working Paper
, Title:

Single-Molecule Sensitivity in Hot Microcavities in the Unstable Regime

, Authors: Carlos A. Saavedra Salazar, Daniel Sole-Barber, Nasrin Asgari, Brendan Cullinane, Lisa-Maria Needham, Julia Rasch, Michael Reitz, Sushu Wan, Joel Yuen-Zhou, Randall Goldsmith
Version undefined posted 13 September 2024
Posted
Sep 13, 2024
10.26434/chemrxiv-2024-xgtxg
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Norm-conserving 5f-in-core Pseudopotentials and Gaussian Basis Sets Optimized for Tri- and Tetra-Valent Actinides (An = Pa-Lr)

, Authors: Jun-Bo Lu, Yang-Yang Zhang, Jian-Biao Liu, Jun Li
Version undefined posted 13 September 2024
Posted
Sep 13, 2024
10.26434/chemrxiv-2024-m59d9
 
Category: Polymer Science
,
Working Paper
, Title:

Physics-Guided Neural Networks for Transferable Prediction of Polymer Properties

, Authors: Shengli Jiang, Michael Webb
Version undefined posted 13 September 2024
Posted
Sep 13, 2024
10.26434/chemrxiv-2024-ld2k6
 
Category: Materials Chemistry
,
Working Paper
, Title:

Circularly Polarized Room Temperature Red Phosphorescence from a [9]-Heterohelicene Diimide

, Authors: Shivangee Jha, Kundan Singh Mehra, Pradip Kumar Mondal, Camelia Dutta, Jatish Kumar, Sentamizh Selven Ramalingam, Sankar Jeyaraman
Version undefined posted 13 September 2024
Posted
Sep 13, 2024
10.26434/chemrxiv-2024-44vd8
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

The diastereoselective synthesis of unsymmetrically 2,2"-disubstituted biferrocenesdiphosphine

, Authors: Yaping Dorcas Wang
Version undefined posted 13 September 2024
Posted
Sep 13, 2024
10.26434/chemrxiv-2024-hjjvc
 
Category: Catalysis
,
Working Paper
, Title:

Atomic-Resolution Cinematography of Catalytic Intermediates over a Single-Site Heterogeneous Catalyst

, Authors: Yosi Kratish, Yiqi Liu, Jiaqi Li, Anusheela Das, Leighton O. Jones, Amol Agarwal, Qing Ma, Michael J. Bedzyk, George C. Schatz, Takayuki Nakamuro, Eiichi Nakamura, Tobin J. Marks
Version undefined posted 13 September 2024
Posted
Sep 13, 2024
10.26434/chemrxiv-2024-hpbl9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exploring Inhomogeneous Surfaces: Evolutionary Exploration of Ti-rich SrTiO3(110) Surface Reconstructions via Active Learning

, Authors: Ralf Wanzenböck, Esther Heid, Michele Riva, Giada Franceschi, Alexander M. Imre, Jesús Carrete, Ulrike Diebold, Georg K. H. Madsen
Version undefined posted 13 September 2024
Posted
Sep 13, 2024
10.26434/chemrxiv-2024-9l6jc-v3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Fabrication of superhydrophilic membranes for oil-water separation: A life cycle assessment study

, Authors: Dixit V Bhalani, Qian Zhang, Yi Yang, Suresh Kumar Jewrajka, Junjie Shen
Version undefined posted 13 September 2024
Posted
Sep 13, 2024
10.26434/chemrxiv-2024-c9w7l
 
Category: Organic Chemistry
,
Working Paper
, Title:

Bridged Bicyclic gamma-Sultams by Intramolecular Flow Photochemical [2+2] Cycloaddition

, Authors: Yevhen Zaika, Illia Borodin, Heorhii Olekh, Maksym Kovalov, Oleksandr Diachenko, Volodymyr Brovarets, Bohdan Vashchenko, Oleksandr Grygorenko
Version undefined posted 13 September 2024
Posted
Sep 13, 2024
10.26434/chemrxiv-2024-wcxr0
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

BindingDB in 2024: a FAIR Knowledgebase of Protein-Small Molecule Binding Data

, Authors: Tiqing Liu, Linda Hwang, Stephen K Burley, Carmen I Nitsche, Christopher Southan, W. Patrick Walters, Michael K. Gilson
Version undefined posted 13 September 2024
Posted
Sep 13, 2024
10.26434/chemrxiv-2024-v9ckg
 
Category: Catalysis
,
Working Paper
, Title:

Spin-forbidden excitation of [Ru(bpy)3]2+ enables red light driven photocatalysis

, Authors: Géraud Chacktas, Taline Kerackian, Björn Pfund, Maud Villeneuve, Didier Durand, Nicolas Fabre, Celine Fiorini-Debuisschert, Oliver S. Wenger, Eugénie Romero
Version undefined posted 16 September 2024
Posted
Sep 16, 2024
10.26434/chemrxiv-2024-mvk0z-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

ConfRank: Improving GFN-FF Conformer Ranking with Pairwise Training

, Authors: Christian Hölzer, Rick Oerder, Stefan Grimme, Jan Hamaekers
Version undefined posted 16 September 2024
Posted
Sep 16, 2024
10.26434/chemrxiv-2024-tm991
 
Category: Materials Chemistry
,
Working Paper
, Title:

New Frontiers of Triazolate-based MOFs: Amine-Functionalization for Enhanced Diluted CO2 Capture Performance

, Authors: Klara Klemenčič, Andraž Krajnc, Andreas Puškarić, Matej Huš, Dana Marinič, Blaž Likozar, Nataša Zabukovec Logar, Matjaž Mazaj
Version undefined posted 16 September 2024
Posted
Sep 16, 2024
10.26434/chemrxiv-2024-2d1m1-v2
 
Category: Materials Science
,
Working Paper
, Title:

Large-Area Bilayer Organic Solar Cells: Manipulating Interface and Morphology with Solvent Drenched Slot-Die Coating

, Authors: suraj Manikandan, Eswaran Jayaraman, Søren Alkærsig Jensen, Morten Madsen, Jens Wenzel Andreasen
Version undefined posted 16 September 2024
Posted
Sep 16, 2024
10.26434/chemrxiv-2024-gtt6j-v2
 
Category: Catalysis
,
Review
, Title:

Fluorescence Lifetime Imaging Microscopy (FLIM) as a Tool to Understand Chemical Reactions and Catalysis

, Authors: Pia Lopez, Suzanne Blum
Version undefined posted 16 September 2024
Posted
Sep 16, 2024
10.26434/chemrxiv-2024-kl8mp-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Pd-Catalysed Migratory 1,1-Cycloannulation Reaction of Alkenes

, Authors: Jin-Ping Wang, Tao Liu, Yichen Wu, Peng Wang
Version undefined posted 16 September 2024
Posted
Sep 16, 2024
10.26434/chemrxiv-2024-jxsfc
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Detection and Structural Elucidation of Copper Binding Tri- and Tetrapyrrole Ligands Produced by the marine diatom Phaeodactylum Tricornutum

, Authors: Lydia Babcock-Adams, Jingxuan Li, Amy McKenna, Christopher Hendrickson, Daniel Repeta
Version undefined posted 16 September 2024
Posted
Sep 16, 2024
10.26434/chemrxiv-2024-4wz03
 
Category: Catalysis
,
Working Paper
, Title:

High Conversion Propane Dehydrogenation by Photocatalysis under Ambient Conditions

, Authors: Yucheng Yuan, Yuhan Zhang, Jan Paul Menzel, John Santoro, Madeline Dolack, Hongyan Wang, Victor Batista, Dunwei Wang
Version undefined posted 16 September 2024
Posted
Sep 16, 2024
10.26434/chemrxiv-2024-csjc0
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Identification of remnant OCT media artifacts after tissue washing by MALDI mass spectrometry imaging

, Authors: Kevin Zemaitis, Rashmi Kumar, Marija Veličković, Dušan Veličković, Wei-Jun Qian, Ljiljana Paša-Tolić
Version undefined posted 16 September 2024
Posted
Sep 16, 2024
10.26434/chemrxiv-2024-m536q
 
Category: Physical Chemistry
,
Working Paper
, Title:

Capturing Coupled Structural and Electronic Motions During Excited-State Intramolecular Proton Transfer via Computational Multi-edge Resonant Inelastic X-ray Scattering

, Authors: Amke Nimmrich, Niranjan Govind, Munira Khalil
Version undefined posted 16 September 2024
Posted
Sep 16, 2024
10.26434/chemrxiv-2024-zf7nl
 
Category: Physical Chemistry
,
Working Paper
, Title:

Zero-Point Energies from Bond Orders and Populations Relationships

, Authors: Barbaro Zulueta, Colin Rude, Jesse Mangiardi, George Petersson, John Keith
Version undefined posted 16 September 2024
Posted
Sep 16, 2024
10.26434/chemrxiv-2024-bzg3p
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Integrating time since deposition estimation of bloodstains into a DNA profiling workflow: A novel approach using fluorescence spectroscopy

, Authors: Colin Elliott, Denina Simmons, Theresa Stotesbury
Version undefined posted 16 September 2024
Posted
Sep 16, 2024
10.26434/chemrxiv-2024-2cnk8
 
Category: Nanoscience
,
Working Paper
, Title:

Redox dye-mediated fluorescence energy transfer of carbon nanotube based nanosensors

, Authors: Shoichi Nishitani, Kevin Ao, Amad Jalil, Octavio I. Arias-Soto, Ava Moudi, Feiyang Chen, Ankita Biyani, Padma N. Muppirala, Markita P. Landry
Version undefined posted 16 September 2024
Posted
Sep 16, 2024
10.26434/chemrxiv-2024-zfvb1
 
Category: Catalysis
,
Working Paper
, Title:

Quantitative Elucidation of Catalytic Reaction of Truncated Aldehyde Dehydrogenase Based on Linear Free Energy Relationship

, Authors: Konatsu Ichikawa, Taiki Adachi, Yuki Kitazumi, Osamu Shirai, Keisei Sowa
Version undefined posted 16 September 2024
Posted
Sep 16, 2024
10.26434/chemrxiv-2024-fb7hr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

OpencanSARchem: chemistry registration and standardization pipeline for FAIR integration of bioassay data

, Authors: Rezvan Chitsazi, Phillip W Gingrich, James P Long, Chong Wu, Bissan Al-Lazikani
Version undefined posted 16 September 2024
Posted
Sep 16, 2024
10.26434/chemrxiv-2024-mn4wm
 
Category: Physical Chemistry
,
Working Paper
, Title:

CMOS and CCD detection in Raman spectroscopy: a comparison using spontaneous and multiplex coherent anti-Stokes Raman scattering (CARS)

, Authors: W. J. Niels Klement, Philippe Leproux, Wesley Browne, Hideaki Kano
Version undefined posted 16 September 2024
Posted
Sep 16, 2024
10.26434/chemrxiv-2024-vqjlz
 
Category: Physical Chemistry
,
Working Paper
, Title:

Multiexciton absorption cross-sections of CdSe@CdS nanorods studied using Pump-rePump-Probe Spectroscopy

, Authors: Krishan Kumar, Jens Uhlig, Raktim Baruah, Shivani Yadav, Maria Wächtler
Version undefined posted 16 September 2024
Posted
Sep 16, 2024
10.26434/chemrxiv-2024-xtmjk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Hexafluorophosphate-Triggered Hydrogen Isotope Exchange (HIE) in Fluorinated Environments: A Platform for the Deuteration of Aromatic Compounds via Strong Bond Activation

, Authors: Yang Ni, Jonathan Lebelt, Milena Barb, Florian Kreuter, Hannah Buttkus, Jiaye Jin, Martin Kretzschmar, Ralf Tonner-Zech, Knut Asmis, Tanja Gulder
Version undefined posted 16 September 2024
Posted
Sep 16, 2024
10.26434/chemrxiv-2024-8vf25
 
Category: Chemical Education
,
Working Paper
, Title:

The language of organic chemistry: is fluency the key to success?

, Authors: Ahmed M. Youssef, Alison B. Flynn
Version undefined posted 16 September 2024
Posted
Sep 16, 2024
10.26434/chemrxiv-2024-nz3kn
 
Category: Analytical Chemistry
,
Working Paper
, Title:

High-Throughput Encapsulated Nanodroplet Screening for Accelerated Co-Crystal Discovery

, Authors: Jessica Metherall, Philip Corner, James McCabe, Michael Probert, Michael Hall
Version undefined posted 16 September 2024
Posted
Sep 16, 2024
10.26434/chemrxiv-2024-40s32
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

An Experimental and Modeling Study of CaCO3 Nucleation and Inhibition Under a Dynamic Oversaturation Regime with Implications for Energy Production from Subsurface Reservoirs

, Authors: Amit Gilad Reiss, Xin Wang, Yuqing Ye, Amy Kan, Mason Tomson
Version undefined posted 16 September 2024
Posted
Sep 16, 2024
10.26434/chemrxiv-2024-bhlvj
 
Category: Energy
,
Working Paper
, Title:

A Cost-effect Na and K Ion-Conducting Amorphous Covalent Organic Framework with High Ion Conductivity

, Authors: Wonmi Lee, Haochen Li, Diprajit Biswas, Gyohun Choi, Md Sariful Sheikh, Bu Wang, Eric Kazyak, Dawei Feng
Version undefined posted 16 September 2024
Posted
Sep 16, 2024
10.26434/chemrxiv-2024-bnclg
 
Category: Energy
,
Working Paper
, Title:

Single Na and K ion-conducting sulfonated -NH- linked covalent organic frameworks

, Authors: Wonmi Lee, Haochen Li, Zhilin Du, Md Sariful Sheikh, Bu Wang, Dawei Feng
Version undefined posted 16 September 2024
Posted
Sep 16, 2024
10.26434/chemrxiv-2024-41trm
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Real-space machine learning of correlation density functionals

, Authors: Elias Polak, Heng Zhao, Stefan Vuckovic
Version undefined posted 16 September 2024
Posted
Sep 16, 2024
10.26434/chemrxiv-2024-zk6hp-v2
 
Category: Nanoscience
,
Review
, Title:

Chitosan Nanoparticles in Oral Drug Delivery: A comprehensive and equivocal review

, Authors: Ronith Lahoti, Aidan Weaver, Taehoon Kim
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-54kfj
 
Category: Materials Science
,
Review
, Title:

q-BWF functions to deconvolute the attenuated total reflectance infrared spectra of the barite-group minerals

, Authors: Amelia Carolina Sparavigna
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-9x1jz
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Investigations of Enteric-Coated Propyl Gallate-induced Nephrotoxicity in Beagles and Human and Dog Renal Proximal Tubule Epithelial Cells

, Authors: Si Mou, Brian Timothy Hummer, Jiaqi Yuan, Yue Huang, Meina Liang, Raffaella Faggioni, Lorin K. Roskos, Anton I. Rosenbaum
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-t80qn
 
Category: Materials Chemistry
,
Working Paper
, Title:

Conformal Chemical Vapor Deposition of B4C Thin Films onto Carbon Nanotubes

, Authors: Arun Choolakkal, Ingemar Persson, Jarkko Etula, Emma Salmi, Taneli Juntunen, Per Persson, Jens Birch, Henrik Pedersen
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-r3q2q
 
Category: Organic Chemistry
,
Working Paper
, Title:

Tetralactam-based Anion Transporters

, Authors: Alexander Gilchrist, Daniel McNaughton, Mohamed Fares, Xin Wu, Bryson Hawkins, Stephen Butler, David Hibbs, Philip Alan Gale
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-nf2rh-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning

, Authors: Mikołaj Martyka, Lina Zhang, Fuchun Ge, Yi-Fan Hou, Joanna Jankowska, Mario Barbatti, Pavlo O. Dral
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-dtc1w-v2
 
Category: Catalysis
,
Working Paper
, Title:

CO Oxidation Catalyzed by Perovskites: The Role of Crystallographic Distortions Highlighted by Systematic Experiments and AI

, Authors: Giulia Bellini, Gregor Koch, Frank Girgsdies, Jinhu Dong, Spencer J. Carey, Olaf Timpe, Gudrun Auffermann, Matthias Scheffler, Robert Schlögl, Lucas Foppa, Annette Trunschke
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-8xkh5-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Scalable electrocatalyzed formation of C–O bonds using flow reactor technology

, Authors: Michael Prieschl, David Cantillo, C. Oliver Kappe, Gabriele Laudadio
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-2npx7
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Informing ion exchange membrane design targets for Donnan Dialysis-mediated lithium brine concentration

, Authors: Kristen Abels, Victoria Yang, William Tarpeh
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-jzddb-v2
 
Category: Catalysis
,
Working Paper
, Title:

Directed Evolution Enables Dynamic Control of Transient Intermediates for Anti-Markovnikov Wacker-Tsuji-Type Oxidation of Unactivated Alkenes

, Authors: Cindy Klaus, Jordi Soler, Grzegorz Kubik, Yosephine Gumulya, Yue Hui, Ella J. Watkins-Dulaney, Max-Luca Heitland, Marc Sommer, Alina Klein, Julia L. Kowal, Hartmut H. Niemann, Frances H. Arnold, Marc Garcia-Borràs, Stephan C. Hammer
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-j0229-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Hydrogen Absorption Promoted by Surface Melting: Guidelines for High-Pressure Superhydride Synthesis

, Authors: Ryuhei Sato, Lewis Conway, Di Zhang, Chris Pickard, Kazuto Akagi, Kartik Sau, Li Hao, Shin-ichi Orimo
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-2v5l6-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Chemoenzymatic Multistep Retrosynthesis with Transformer Loops

, Authors: David Kreutter, Jean-Louis Reymond
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-svr99-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Saturated F2-rings from Alkenes

, Authors: Honggen Wang, Yin Li, Xiao-Bin Liu, Vadym Sham, Ivan Logvinenko, Jiang-Hao Xue, Jun-Yunzi Wu, Jia-Luo Fu, Shuang Lin, Yuan Liu, Qingjiang Li, Pavel Mykhailiuk
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-0wf3l-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Highly Efficient Red Multi-Resonant Thermally Activated Delayed Fluorescence Emitters as Bioimaging Reagents

, Authors: Changfeng Si, William Primrose, Yan Xu, Zachary Hudson, Eli Zysman-Colman
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-2jvfp
 
Category: Organic Chemistry
,
Working Paper
, Title:

Light-triggered stapling of biologically relevant DNA tetraplexes results in increased topological, thermodynamic, and metabolic stability.

, Authors: Jack Barr, Enrico Cadoni, Sofie Schellinck, EMILIANO LAUDADIO, Jose C Martins, Annemieke Madder
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-jv3hr
 
Category: Physical Chemistry
,
Working Paper
, Title:

Polarizability relaxation in protic ionic liquids: a comprehensive approach

, Authors: Ary Cavalcante
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-83knd
 
Category: Nanoscience
,
Working Paper
, Title:

Experimental observation of thermoplasmonic heat transfer at the nanoscale by polymerization. A step towards nanoscale heat sources.

, Authors: Amine Khitous, Céline Molinaro, Stephania Abdallah, Jean-Pierre Malval, Sylvie Marguet, Olivier Soppera
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-db2mp
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Construction of N−E bonds via Lewis acid-promoted functionalization of chromium-dinitrogen complexes

, Authors: Zhubao Yin, Gao-Xiang Wang, Xuechao Yan, Junnian Wei, Zhenfeng Xi
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-v4ffr
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Ligand Non-Innocence and Proton Channel Promote Cobalt-Catalyzed Electrochemical CO2 Reduction with Predominant CO Selectivity

, Authors: Ayan Bera, Sarah Bimmermann, Dibya Jyoti Barman, Leon Gerndt, Thomas Lohmiller, Kaltum Abdiaziz, Maylis Orio, Alexander Schnegg, Kara L. Bren, Dennis G. H. Hetterscheid, Michael Römelt, Ulf-Peter Apfel, Kallol Ray
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-991vw
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Crossover Operators for Molecular Graphs with an Application to Virtual Drug Screening

, Authors: Nico Domschke, Bruno Schmidt, Thomas Gatter, Richard Golnik, Paul Eisenhuth, Fabian Liessmann, Jens Meiler, Peter F Stadler
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-41295
 
Category: Catalysis
,
Working Paper
, Title:

Cross-coupling reactions with nickel, visible light, and tert-butylamine as a bifunctional additive

, Authors: Jonas Düker, Maximilian Philipp, Thomas Lentner, Jamie Cadge, João Lavarda, Ruth Gschwind, Matthew Sigman, Indrajit Ghosh, Burkhard Koenig
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-43xbn
 
Category: Materials Science
,
Working Paper
, Title:

Machine Learning for Microscopy Data Analysis: Toward Real-time Optical and Electrical Characterization of Sub-micron Materials

, Authors: Amitrajit Mukherjee, Robby Reynaerts, Bapi Pradhan, Sudipta Seth, Andreas T. Rösch, Tamali Banerjee, Lata Chouhan, Handong Jin, Christian Sternemann, Michael Paulus, Luca Leoncino, Kunal S. Mali, Steven De Feyter, Maarten Roeffaers, Egbert Willem Meijer, Johan Hofkens, Elke Debroye
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-67549
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Universal Oxygen Scavenger for Oxidase-based Biosensors

, Authors: Huijie Zhang, Mohamed Saadeldin, Darren Buesen, Hamzah Elfaitory, Jakob Burger, Vincent Friebe, Jonas Honacker, Tobias Voepel, Alaa Oughli, Nicolas Plumeré
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-trlwf
 
Category: Nanoscience
,
Working Paper
, Title:

Length Dependent Conduction of Polyynes: Searching for the Limit of the Tunneling Regime

, Authors: Yueze Gao, Edmund Leary, Lucía Palomino-Ruiz, M. Teresa González, Maximilian Krempe, Matthew Johnson, Rik R. Tykwinski
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-tf2s2
 
Category: Earth, Space, and Environmental Chemistry
,
Review
, Title:

Laboratory Mass Spectrometry of Intact Atmospherically-Relevant Particles

, Authors: Annapoorani Hariharan, Christopher Johnson
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-h3jzp
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Experimental Demonstration of Humid Post-Combustion CO2 Capture by Vacuum Swing Adsorption Using CALF-20

, Authors: Tai Nguyen, George Shimizu, Arvind Rajendran
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-nx3vg
 
Category: Organic Chemistry
,
Working Paper
, Title:

How nitro group position determines the emission properties of diketopyrrolopyrroles

, Authors: Kamil Skonieczny, Francesco Di Maiolo, Sara Venturi, Alessandro Iagatti, Alessandro Ricci, Francesco Bertocchi, Daniel T. Gryko, Andrea Lapini
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-r007f
 
Category: Organic Chemistry
,
Working Paper
, Title:

Understanding Catalytic Enantioselective C-H Bond Oxidation at Nonactivated Methylenes Through Predictive Statistical Modeling Analysis

, Authors: Arnau Call, Andrea Palone, Jordan P. Liles, Natalie P. Romer, Jacquelyne A. Read, Josep Maria Luis, Matthew S. Sigman, Massimo Bietti, Miquel Costas
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-mc54v
 
Category: Catalysis
,
Working Paper
, Title:

Process intensification of the NH3 synthesis through in situ removal: Exploring the potential of sorption-enhancement

, Authors: Thomas Cholewa, Theresa Kunz, Benedikt Steinbach, Vera Büttner, Malte Gierse, Florian Nestler, Robert Güttel
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-1tmqw
 
Category: Catalysis
,
Working Paper
, Title:

Multilayered Molybdenum Carbonitride MXene: Reductive Defunctionalization, Thermal Stability, and Catalysis of Ammonia Synthesis and Decomposition

, Authors: Evgenia Kountoupi, Diana Piankova, Mikhail Agrachev, Zixuan Chen, Alberto Garbujo, Paula M. Abdala, Christoph R. Müller, Alexey Fedorov
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-pzr6w
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Versatile algorithm for protein bond discovery: NOS linkages as a case study

, Authors: Sophia Bazzi, Sharareh Sayyad
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-7rkpf
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

The generalisation challenge: assessment of the efficacy of acoustic signals for state estimation of lithium-ion batteries via machine learning

, Authors: Elias Galiounas, Rhodri E. Owen, James B. Robinson, Rhodri Jervis
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-93b2q
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Automated database generation and electron density analysis for NOS bond identification

, Authors: Sophia Bazzi, Maike Mücke, Jin Ye, Ricardo A. Mata
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-1ns4k
 
Category: Organic Chemistry
,
Working Paper
, Title:

Unlocking the Aromatic Cope Rearrangement with Gold(I) Catalysis

, Authors: Pierre Locquet, Akilan Rajamani, Rémi Pereira, Fabienne Grellepois, Jean-Marc Weibel, Eric Hénon, Emmanuel Riguet, Aurélien Blanc
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-6864j
 
Category: Polymer Science
,
Working Paper
, Title:

Modelling the Detailed Conformational Effects of the Lactosylation of Hyaluronic Acid

, Authors: Stefano Elli, Tommaso Sisto, Sofia Nizzolo, Nadia Freato, Laura Bertocchi, Giulio Bianchini, Edwin Yates, Marco Guerrini
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-bmsk4
 
Category: Materials Science
,
Working Paper
, Title:

Droplet deformation in steady fluidic flows enables robust, accessible, high-throughput surface tension measurements

, Authors: Evyatar Shaulsky, Sabrina Marnoto, Avi J. Patel, Sara M. Hashmi
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-p8fz6
 
Category: Physical Chemistry
,
Working Paper
, Title:

Accelerated Zymonic Acid Formation from Pyruvic Acid at the Interface of Aqueous Nanodroplets

, Authors: Pyeongeun Kim, Ryan Reynolds, Alexandra Deal, Veronica Vaida, Musahid Ahmed, Kevin Wilson
Version undefined posted 17 September 2024
Posted
Sep 17, 2024
10.26434/chemrxiv-2024-cr182
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Effect of minor differences in sequences of huntingtin peptides on their interactions with sucrose and trehalose: in silico investigation

, Authors: Inna Ermilova, Linnea Ögren, Olivia Borg, Maria Weber, Elinor Einarsson, Erik Podda Grahn, Jan Swenson
Version undefined posted 18 September 2024
Posted
Sep 18, 2024
10.26434/chemrxiv-2024-5dk2f
 
Category: Organic Chemistry
,
Working Paper
, Title:

Reversing the Chemoselectivity in Photocatalytic C–F Bond Cleavage Enabled by Zirconocene and Photoredox Catalysis

, Authors: Haruki Takimoto, Kazuhiro Aida, Yoshio Nishimoto, Daisuke Yokogawa, Eisuke Ota, Junichiro Yamaguchi
Version undefined posted 18 September 2024
Posted
Sep 18, 2024
10.26434/chemrxiv-2024-ssj00
 
Category: Organic Chemistry
,
Working Paper
, Title:

Unprecedented Photoinduced-Electron-Transfer Probe with a Turn-ON Chemiluminescence Mode-of-Action

, Authors: Maya David, Sara Gutkin, Raj V. Nithun, Muhammad Jbara, Doron Shabat
Version undefined posted 18 September 2024
Posted
Sep 18, 2024
10.26434/chemrxiv-2024-vj8f6
 
Category: Physical Chemistry
,
Working Paper
, Title:

Simulation of Ultrafast Excited-State Dynamics in Fe(II) Complexes: Assessment of Electronic Structure Descriptions

, Authors: Mátyás Pápai
Version undefined posted 18 September 2024
Posted
Sep 18, 2024
10.26434/chemrxiv-2024-sfn8p
 
Category: Organic Chemistry
,
Working Paper
, Title:

[1,n]-Metal migrations for directional translational motion at the molecular level

, Authors: Beatrice Collins, Emma Hollis, Michael Chronias, Carlijn van Beek, Paul Gates
Version undefined posted 18 September 2024
Posted
Sep 18, 2024
10.26434/chemrxiv-2024-nkrd8-v2
 
Category: Energy
,
Working Paper
, Title:

Weighted distribution of relaxation time analysis of battery impedance spectra using Gaussian process regression for noise estimation

, Authors: Christian Hippolyt Bartsch, Limei Jin, Franz Philipp Bereck, Andreas Mertens, Rüdiger-Albert Eichel, Christoph Scheurer, Josef Granwehr
Version undefined posted 18 September 2024
Posted
Sep 18, 2024
10.26434/chemrxiv-2024-1gxgq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Integrating Path Sampling with Enhanced Sampling for Rare-event Kinetics

, Authors: Dhiman Ray
Version undefined posted 18 September 2024
Posted
Sep 18, 2024
10.26434/chemrxiv-2024-qr6kv
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Non-selective antagonists acting at a stable cell-cell interface have the potential to induce signaling

, Authors: John Proudfoot
Version undefined posted 18 September 2024
Posted
Sep 18, 2024
10.26434/chemrxiv-2024-9kfl4
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Improved LC-MS detection of opioids, amphetamines, and psychedelics using TrEnDi

, Authors: Christian Rosales, Noah Lepinsky, Wondewossen Gebeyehu, Karl Wasslen, Benjamin Warnes, Jasmine Chihabi, Jeffrey Manthorpe, Jeffrey Smith
Version undefined posted 18 September 2024
Posted
Sep 18, 2024
10.26434/chemrxiv-2024-7gb0p
 
Category: Catalysis
,
Working Paper
, Title:

Nuclease-resistant photo-responsive synthetic “double-stranded DNAzyme”

, Authors: Alisha Kamra, Rohit Kapila, Bhaskar Sen, Subinoy Rana
Version undefined posted 18 September 2024
Posted
Sep 18, 2024
10.26434/chemrxiv-2024-0167h
 
Category: Nanoscience
,
Working Paper
, Title:

Synergetic hydrogen-bond network of functionalized graphene and cations for enhanced atmospheric water capture

, Authors: Xiaojun Ren, Xiao Sui, Llewellyn Owens, Daisuke Asanoma, Dali Ji, Xinyue Wen, Kamal Pant, Vanesa Quintano, Daria Andreeva, Kostya Novoselov, Yuta Nishina, Amir Karton, Tobias Foller, Rakesh Joshi
Version undefined posted 18 September 2024
Posted
Sep 18, 2024
10.26434/chemrxiv-2024-m9f3h-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Compatibilization of polyolefin blends through acid–base interactions

, Authors: Yucheng Yuan, Jiawei He, Jiangwei Liu, Ming-Chi Wang, Tuhin Ganguly, John Santoro, Junpeng Wang, Jeffery Byers, Jia Niu, Mingjiang Zhong, Dunwei Wang
Version undefined posted 18 September 2024
Posted
Sep 18, 2024
10.26434/chemrxiv-2024-qhsj9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Enhanced Sampling with Sub-optimal Collective Variables: Reconciling Accuracy and Convergence Speed

, Authors: Dhiman Ray, Valerio Rizzi
Version undefined posted 18 September 2024
Posted
Sep 18, 2024
10.26434/chemrxiv-2024-mfpcn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Chemical composition and antibacterial activity of the essential oil of Coreopsis lanceolata leaves

, Authors: Richard Lima, Ana Carla Colli, Sara Souza, Milton Groppo, Carlos Martins, Antônio Crotti
Version undefined posted 18 September 2024
Posted
Sep 18, 2024
10.26434/chemrxiv-2024-dk7v6
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure-Based Optimization and Biological Evaluation of SARS-CoV-2 3CLpro Covalent Inhibitors

, Authors: Guanyu Wang, Julia Stille, Richard Boulon, Christopher Hennecker, Xiaocong Zhang, Nicole Blaine, Steven Laplante, Anthony Mittermaier, Nicolas Moitessier
Version undefined posted 18 September 2024
Posted
Sep 18, 2024
10.26434/chemrxiv-2024-091mt
 
Category: Nanoscience
,
Working Paper
, Title:

Molecular Determinants of Optical Modulation in ssDNA-Carbon Nanotube Biosensors: Insights from Experimental and Computational Approaches

, Authors: Andrew Krasley, Sayantani Chakraborty, Lela Vukovic, Abraham Beyene
Version undefined posted 18 September 2024
Posted
Sep 18, 2024
10.26434/chemrxiv-2024-8k2q2
 
Category: Materials Chemistry
,
Working Paper
, Title:

High-efficiency and long-lifetime deep-blue phosphorescent OLEDs using deuterated exciplex-forming host

, Authors: Wenbo Yuan, Tianyu Huang, Jianping Zhou, Man-Chung Tang, Dongdong Zhang, Lian Duan
Version undefined posted 18 September 2024
Posted
Sep 18, 2024
10.26434/chemrxiv-2024-8bn7g
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Chemiluminescence signature arrays coupling with machine learning for Alzheimer’s disease serum diagnosis

, Authors: Biyue Zhu, Yanbo Li, Shi Kuang, Astra Yu, Jing Zhang, Jun Yang, Johnson Wang, Shiqian Shen, Xuan Zhai, Jiajun Xie, Chongzhao Ran
Version undefined posted 18 September 2024
Posted
Sep 18, 2024
10.26434/chemrxiv-2024-vs1m9
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Gasification for SNG-power cogeneration using coal as material integrated with calcium looping for enhancing CO2 absorption

, Authors: Yuan Chen, Can Deng, Jingyuan Zhu, Bingyang Du, Rui Zhang, Ziyu Li, Huimin Liu
Version undefined posted 18 September 2024
Posted
Sep 18, 2024
10.26434/chemrxiv-2024-grhpq
 
Category: Physical Chemistry
,
Working Paper
, Title:

2D TiNBr as photocatalyst for overall water splitting

, Authors: Yatong Wang, Geert Brocks, Ceren Tayran, Süleyman Er
Version undefined posted 18 September 2024
Posted
Sep 18, 2024
10.26434/chemrxiv-2024-vxdq4
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Semi-Analytical Solution for a Lumped Model of a Co-Current Moving Bed Reactor

, Authors: Sávio Bertoli, Jesús Apolinar-Hernández, Carolina Krebs de Souza, Marcel Jeferson Gonçalves, Cíntia Soares, Natan Padoin
Version undefined posted 18 September 2024
Posted
Sep 18, 2024
10.26434/chemrxiv-2024-t30tv
 
Category: Organic Chemistry
,
Working Paper
, Title:

Low-Temperature Borylation of C(sp3)–O Bonds of Alkyl Ethers by Gold-Metal Oxide Cooperative Catalysis

, Authors: Hidenori Nishio, Hiroki Miura, Tetsuya Shishido
Version undefined posted 18 September 2024
Posted
Sep 18, 2024
10.26434/chemrxiv-2024-h6mw9
 
Category: Physical Chemistry
,
Working Paper
, Title:

Hydration Shell Water Surrounding Citrate-Stabilised Gold Nanoparticles

, Authors: Taritra Mukherjee, Martin Rabe
Version undefined posted 18 September 2024
Posted
Sep 18, 2024
10.26434/chemrxiv-2024-1dchd
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Temperature Correction of Near-Infrared Spectra of Raw Milk

, Authors: José Antonio Díaz Olivares, Stef Grauwels, Xinyue Fu, Ines Adriaens, Wouter Saeys, Ryad Bendoula, Jean-Michel Roger, Ben Aernouts
Version undefined posted 18 September 2024
Posted
Sep 18, 2024
10.26434/chemrxiv-2024-ls0j0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

All-in-one foundational models learning across quantum chemical levels

, Authors: Yuxinxin Chen, Pavlo O. Dral
Version undefined posted 18 September 2024
Posted
Sep 18, 2024
10.26434/chemrxiv-2024-ng3ws
 
Category: Materials Chemistry
,
Working Paper
, Title:

The Role of Phosphorous in the Solid Electrolyte Interphase of Argyrodite Solid Electrolytes

, Authors: Matthew Burton, Yi Liang, Jack Aspinall, Ben Jagger, Mauro Pasta
Version undefined posted 18 September 2024
Posted
Sep 18, 2024
10.26434/chemrxiv-2024-1727n
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

From cloudy suspensions to clear data: Particle imaging enabled by automated dilution

, Authors: Daniel Biri, Ashwin Kumar Rajagopalan, Marco Mazzotti
Version undefined posted 18 September 2024
Posted
Sep 18, 2024
10.26434/chemrxiv-2024-k66bm-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A simple solution form for triple tube heat exchanger with non-adiabatic condition on the outer wall by analogy with moving bed heat exchanger

, Authors: Sávio Bertoli, Jesús Apolinar-Hernández, Natan Padoin, Cíntia Soares
Version undefined posted 19 September 2024
Posted
Sep 19, 2024
10.26434/chemrxiv-2024-f5ngq
 
Category: Catalysis
,
Working Paper
, Title:

Hybrid synthesis of AMFC-derived amides using supported gold nanoparticles and acyl-coenzyme A ligases

, Authors: Lucas Bisel, Aurélie Fossey-Jouenne, Richard Martin, Jonathan Bassut, Antoine Lancien, Louis Mouterde, Vivien Herrscher, Muriel Billamboz, Carine Vergne-Vaxelaire, Rénato Froidevaux, Anne Zaparucha, Egon Heuson
Version undefined posted 19 September 2024
Posted
Sep 19, 2024
10.26434/chemrxiv-2024-2d7wr
 
Category: Catalysis
,
Working Paper
, Title:

Confined hot-pressurized water in Brønsted-acidic Beta zeolite speeds up the O-demethylation of guaiacol

, Authors: Massimo Bocus, Elias Van Den Broeck, Xian Wu, Mathias Bal, Jeroen Bomon, Louis Vanduyfhuys, Bert F. Sels, Bert U. W. Maes, Veronique Van Speybroeck
Version undefined posted 19 September 2024
Posted
Sep 19, 2024
10.26434/chemrxiv-2024-ll505
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Non-covalent spin labelling of TRPC5 ion channels enables EPR studies of protein-ligand interactions

, Authors: Aidan V. Johnson, Sebastian Alin Porav, Kasia L. R. Hammond, Anokhi Shah, Joshua L. Wort, Yue Ma, Hassane El Mkami, Christopher M. Pask, Stephen P. Muench, Andrew J. Wilson, Christos Pliotas, Robin S. Bon
Version undefined posted 19 September 2024
Posted
Sep 19, 2024
10.26434/chemrxiv-2024-t3bp9
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Automated Membrane Characterization: In-situ Monitoring of the Permeate and Retentate Solutions using a 3D Printed Permeate Probe Device

, Authors: Jonathan Ouimet, Faraj Al-Badani, Xinhong Liu, Laurianne Lair, Zachary Muetzel, Alexander Dowling, William Phillip
Version undefined posted 19 September 2024
Posted
Sep 19, 2024
10.26434/chemrxiv-2024-31fl1-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An Efficient RI-MP2 Algorithm for Distributed Many-GPU Architectures

, Authors: Calum Snowdon, Giuseppe Maria Junior Barca
Version undefined posted 19 September 2024
Posted
Sep 19, 2024
10.26434/chemrxiv-2024-9091h-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Unusual Confinement-Induced Basicity and Proton-Mediated CH Activity of an Adipic Acid-Ammonium Cluster

, Authors: John Kreinbihl, Nicoline Frederiks, Kathleen Nickson, Annapoorani Hariharan, Emily Racow, Melanie Chiu, Christopher Johnson
Version undefined posted 19 September 2024
Posted
Sep 19, 2024
10.26434/chemrxiv-2022-xqj08-v3
 
Category: Catalysis
,
Working Paper
, Title:

Non-Innocent Role of Sacrificial Anodes in Electrochemical Nickel-Catalyzed C(sp2)-C(sp3) Cross-Electrophile Coupling

, Authors: Luana Cardinale, Gregory L. Beutner, Christopher Y. Bemis, Daniel J. Weix, Shannon Stahl
Version undefined posted 19 September 2024
Posted
Sep 19, 2024
10.26434/chemrxiv-2024-78n0x
 
Category: Catalysis
,
Working Paper
, Title:

Selective Ni-Catalyzed Cross-Electrophile Coupling of Heteroaryl Chlorides and Aryl Bromides at 1:1 Substrate Ratio

, Authors: Zhi-Ming Su, Darren L. Poole, Mohammad Rafiee, Robert S. Paton, Daniel J. Weix, Shannon Stahl
Version undefined posted 19 September 2024
Posted
Sep 19, 2024
10.26434/chemrxiv-2024-3q21n
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Optimizing spin qubit performance of lanthanide-based metal−organic frameworks

, Authors: Xiya Du, Lei Sun
Version undefined posted 19 September 2024
Posted
Sep 19, 2024
10.26434/chemrxiv-2024-zzs16
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Activation of small molecules by ambiphilic NHC-stabilized phosphinoborenium cation: formation of boreniums with B-O-C, B-O-B, and B-O-P structural motifs

, Authors: Tomasz Wojnowski, Anna Ordyszewska, Hanna Halenka, Iwona Anusiewicz, Jarosław Chojnacki, Kinga Kaniewska-Laskowska, Rafał Grubba
Version undefined posted 19 September 2024
Posted
Sep 19, 2024
10.26434/chemrxiv-2024-qwnb2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Bifunctional photocatalysts display proximity-enhanced catalytic activity in metallaphotoredox C–O coupling

, Authors: Luigi Dolcini, Andrea Solida, Daniele Lavelli, Andrés Mauricio Hidalgo-Núñez, Tommaso Gandini, Matthieu Fornara, Alessandro Colella, Alberto Bossi, Marta Penconi, Daniele Fiorito, Cesare Gennari, Alberto Dal Corso, Luca Pignataro
Version undefined posted 19 September 2024
Posted
Sep 19, 2024
10.26434/chemrxiv-2024-qgsl2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Toward Ab initio Simulation of Operando Raman Spectroscopy: Application to Sulfur/Carbon Copolymer Cathodes in Li-S Batteries

, Authors: Rana Kiani, Huiying Sheng, Timo Held, Oliver Löhmann, Sebastian Risse, Daniel Sebastiani, Pouya Partovi-Azar
Version undefined posted 19 September 2024
Posted
Sep 19, 2024
10.26434/chemrxiv-2024-q6ssd
 
Category: Catalysis
,
Working Paper
, Title:

Oxygen Adsorption at the Electrochemical Metal/Water Interface: Au(111) vs Pt(111)

, Authors: Alexandra M. Dudzinski, Elias Diesen, Karsten Reuter, Vanessa J. Bukas
Version undefined posted 19 September 2024
Posted
Sep 19, 2024
10.26434/chemrxiv-2024-xdl01
 
Category: Organic Chemistry
,
Working Paper
, Title:

Fe-Catalyzed Structurally Divergent γ-Polyhaloalkylation of Si- loxydienes

, Authors: Douglas Yarbrough, Brian Osei-Badu, Cole Wagner, Kayla Storme, Sebastian Marquez R., Justin Mohr
Version undefined posted 19 September 2024
Posted
Sep 19, 2024
10.26434/chemrxiv-2024-78vqn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Metal-free generation of halogen radicals using NXS/TBHP: Application in site-selective halogenation of quinoxalin-2(1H)-ones and synthesis of gem-dihaloketones

, Authors: Navin Yadav, Ajay Kumar Sahoo, Debarghya Sarkar, Jarugu Narasimha Moorthy
Version undefined posted 19 September 2024
Posted
Sep 19, 2024
10.26434/chemrxiv-2024-jqq3t
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Near-Infrared-Absorbing Osmium(II) Complex as a Photosensitizer for Photodynamic Therapy inducing Immunogenic Cell Death

, Authors: Yiyi Zhang, Pierre Mesdom, Eduardo Izquierdo-García, João António, Bruno Saubamea, Johanne Seguin, Morgane Moinard, Philippe Arnoux, Céline Frochot, Kevin Cariou, Bich-Thuy Doan, Gilles Gasser
Version undefined posted 19 September 2024
Posted
Sep 19, 2024
10.26434/chemrxiv-2024-6dnl2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Phase Separation and Passive Diffusion of Perfluorooctane Sulfonic Acid (PFOS) in Multilamellar and Unilamellar Vesicles

, Authors: Tutan Das Aka, Thomas Boller, Graham Dobereiner, Stephanie L. Wunder
Version undefined posted 19 September 2024
Posted
Sep 19, 2024
10.26434/chemrxiv-2024-2pdt3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Base-free palladium-catalyzed borylation of enol carboxylates and further reactivity toward deboronation and cross-coupling

, Authors: Gregory Gaube, Douglas Miller, Rowan McCallum, Nahiane Pipaon Fernandez, David Leitch
Version undefined posted 19 September 2024
Posted
Sep 19, 2024
10.26434/chemrxiv-2024-5mlml
 
Category: Organic Chemistry
,
Working Paper
, Title:

Design, Synthesis, and Optoelectronic Properties of π-Expanded Indoloindolizines.

, Authors: Abhishek Pareek, Muhammad Yasir Mehboob, Maciej Majdecki, Hubert Szabat, Piotr Połczyński, Maja Morawiak, Cina Foroutan-Nejad, Przemysław Gaweł
Version undefined posted 19 September 2024
Posted
Sep 19, 2024
10.26434/chemrxiv-2024-q9j9k
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Long Molecular Wires and the Auto-ionization of Water

, Authors: Yinan Xu, Samuel Varner, Yezhi Jin, Gustavo Pérez-Lemus, Joan Montes de Oca, Zhen-Gang Wang, Juan de Pablo
Version undefined posted 19 September 2024
Posted
Sep 19, 2024
10.26434/chemrxiv-2024-f9bv7
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Motif for Generating Coherently Degenerate States in A-D-D-A Type Organic Small Molecules

, Authors: Junpeng Zhuang, Lichang Wang
Version undefined posted 19 September 2024
Posted
Sep 19, 2024
10.26434/chemrxiv-2024-q6b3g
 
Category: Materials Chemistry
,
Working Paper
, Title:

Patterning of photochromic diarylethene crystals by sublimation for morphological controls

, Authors: Mami Isobe, Daichi Kitagawa, Seiya Kobatake
Version undefined posted 19 September 2024
Posted
Sep 19, 2024
10.26434/chemrxiv-2024-j0sdf
 
Category: Organic Chemistry
,
Working Paper
, Title:

Unveiling the mysterious hydrocarbon – Clar’s goblet

, Authors: Tianyu Jiao, Cong-Hui Wu, Yu-Shuang Zhang, Xiaohe Miao, Shaofei Wu, Shang-Da Jiang, Jishan Wu
Version undefined posted 19 September 2024
Posted
Sep 19, 2024
10.26434/chemrxiv-2024-ks6xm
 
Category: Physical Chemistry
,
Working Paper
, Title:

Photoswitching molecules functionalized with optical cycling centers provide a novel platform for studying chemical transformations in ultracold molecules

, Authors: Paweł Wójcik, Taras Khvorost, Guanming Lao, Guozhu Zhu, Antonio Macias Jr, Justin Caram, Wesley Campbell, Miguel García-Garibay, Eric Hudson, Anastassia Alexandrova, Anna Krylov
Version undefined posted 19 September 2024
Posted
Sep 19, 2024
10.26434/chemrxiv-2024-l71cj
 
Category: Polymer Science
,
Working Paper
, Title:

Implications of weaving pattern on the material properties of two-dimensional molecularly woven fabrics

, Authors: Shiwei Chen, Zhi-Hui Zhang, Yuntao Li, Yijing Chen, Jinrong Yang, Xiao He, Liang Zhang
Version undefined posted 19 September 2024
Posted
Sep 19, 2024
10.26434/chemrxiv-2024-x07sq
 
Category: Materials Chemistry
,
Working Paper
, Title:

Molecular photothermal activation assisted synthesis, and orthogonal assembly of metal-organic-framework

, Authors: Yossi Weizmann, Aritra Biswas, Nir Lemcoff, Ofir Shelonchik
Version undefined posted 19 September 2024
Posted
Sep 19, 2024
10.26434/chemrxiv-2024-vmk13
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Exascale Quantum Mechanical Simulations: Navigating the Shifting Sands of Hardware and Software

, Authors: Ravindra Shinde, Claudia Filippi, Anthony Scemama, William Jalby
Version undefined posted 19 September 2024
Posted
Sep 19, 2024
10.26434/chemrxiv-2024-qcgfd-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

In vitro antischistosomal activity of 2-aroyl-benzofuran derivatives against Schistosoma mansoni

, Authors: Tatiana Vieira, Herbert Dias, Daiane Santos, Lizandra Magalhães, Antônio Crotti
Version undefined posted 20 September 2024
Posted
Sep 20, 2024
10.26434/chemrxiv-2024-dt9wv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Graph Transformer Foundation Model for modeling ADMET properties

, Authors: Mikolaj Mizera, Arkadii Lin, Eugene Babin, Yury Kashkur, Tatiana Sitnik, Ien An Chan, Arsen Yedige, Maksim Vendin, Shamkhal Baybekov, Vladimir Aladinskiy
Version undefined posted 20 September 2024
Posted
Sep 20, 2024
10.26434/chemrxiv-2024-vcppg
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Computational improvement of volatile hits to mosquito ORCO odor co-receptors

, Authors: julio coll
Version undefined posted 20 September 2024
Posted
Sep 20, 2024
10.26434/chemrxiv-2024-m6fhj
 
Category: Chemical Education
,
Working Paper
, Title:

Analysis of Over 1,600 Chemistry YouTube Channels from 2005 to 2023

, Authors: Scott Gardner, Gabriela Bezati, Tristen Godfrey, Katie Baird, Usamah Bilal, Emma Loudon, Rhona Young, Lewis Edward MacKenzie
Version undefined posted 20 September 2024
Posted
Sep 20, 2024
10.26434/chemrxiv-2024-74hhg-v3
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Optimization of Cosolvent Enhanced Lignocellulosic Fractionation for Isolating Switchgrass Lignin with Distinct Structural Features Using Response Surface Methodology

, Authors: James Godwin, Hojae Yi, Kendhl Seabright, David Harper, Stephen Chmely
Version undefined posted 20 September 2024
Posted
Sep 20, 2024
10.26434/chemrxiv-2024-qbjg2-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A practical in silico method for predicting compound brain concentration-time profiles: combination of PK modeling and machine learning

, Authors: Koichi Handa, Daichi Fujita, Mariko Hirano, Saki Yoshimura, Michiharu Kageyama, Takeshi Iijima
Version undefined posted 20 September 2024
Posted
Sep 20, 2024
10.26434/chemrxiv-2024-m3r7b-v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

A Practical, Large Scale Preparation of Ni(tmeda)(o-tol)Cl

, Authors: Scott Stewart, Morgan John, Daven Foster, Stephen Moggach, George Koutsantonis, Reto Dorta
Version undefined posted 20 September 2024
Posted
Sep 20, 2024
10.26434/chemrxiv-2024-pw0pg-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Electronic and magnetic properties of Co3 O4 and Co3−xNixO4 from theoretical XANES spectroscopy at the Co K-edge

, Authors: Dick Hartmann Douma, Stephane Kenmoe
Version undefined posted 20 September 2024
Posted
Sep 20, 2024
10.26434/chemrxiv-2024-xd6t3
 
Category: Nanoscience
,
Working Paper
, Title:

High resolution imaging of non-equilibrium colloidal self-assembly enabled by photopolymerization

, Authors: Jagannath Satpathy, Jui-Kai Chen, Gang Wen, Hiroshi Masuhara, Sudipta Seth, Volker Leen, Susana Rocha, Johan Hofkens, Boris Louis, Roger Bresolí-Obach
Version undefined posted 20 September 2024
Posted
Sep 20, 2024
10.26434/chemrxiv-2024-gp12h
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

How Sophisticated Are Neural Networks Needed to Predict Long-Term Nonadiabatic Dynamics?

, Authors: Hao Zeng, Yitian Kou, Xiang Sun
Version undefined posted 20 September 2024
Posted
Sep 20, 2024
10.26434/chemrxiv-2024-qns7q
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Predicting structural groups of small molecules from 1H NMR spectral features using common machine learning classifiers

, Authors: Igor d'Anciães Almeida Silva
Version undefined posted 20 September 2024
Posted
Sep 20, 2024
10.26434/chemrxiv-2024-jsvm3
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

A Detailed Reaction Mechanism for Thiosulfate Oxidation by Ozone in Aqueous Environments

, Authors: Alexandra Deal, Alexander Prophet, Franky Bernal, Richard Saykally, Kevin Wilson
Version undefined posted 20 September 2024
Posted
Sep 20, 2024
10.26434/chemrxiv-2024-kcd0l
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Deciphering Isotopic Fine Structures of Silylated Compounds in Gas Chromatography - Vacuum Photoionization Orbitrap Mass Spectrometry of Bio-Oils

, Authors: Silvia Juliana Vesga Martínez, Christopher Paul Rüger, Paul Kösling, Julian Schade, Sven Ehlert, Yury O. Tsybin, Ralf Zimmermann
Version undefined posted 20 September 2024
Posted
Sep 20, 2024
10.26434/chemrxiv-2024-031n4
 
Category: Catalysis
,
Review
, Title:

Photocatalytic Water Splitting and H2 Generation Coupled with Organic Synthesis: A Large Critical Review

, Authors: Oleksandr Savateev, Jingru Zhuang, Sijie Wan, Chunshan Song, Shaowen Cao, Junwang Tang
Version undefined posted 20 September 2024
Posted
Sep 20, 2024
10.26434/chemrxiv-2024-7zqfn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electrochemical Ferrier Rearrangement of Glycals

, Authors: Chun Qi, Giulio Goti, Andrea Sartorel, Luca Dell'Amico, Daniele Mazzarella
Version undefined posted 20 September 2024
Posted
Sep 20, 2024
10.26434/chemrxiv-2024-fz4bl
 
Category: Catalysis
,
Working Paper
, Title:

Key Aspects in Designing High-Throughput Workflows in Electrocatalysis Research: A Case Study on IrCo Mixed-Metal Oxides

, Authors: Joanna Magdalena Przybysz, Ken Jenewein, Mária Minichová, Tomáš Hrbek, Thomas Böhm, Tatiana Priamushko, Serhiy Cherevko
Version undefined posted 20 September 2024
Posted
Sep 20, 2024
10.26434/chemrxiv-2024-5b3pf
 
Category: Organic Chemistry
,
Working Paper
, Title:

Site-Selective C–H Bond Functionalization of Native Sugars

, Authors: Elena V. Stepanova, Andrey Shatskiy, Ivan Doroshenko, Peter Dinér, Markus D. Kärkäs
Version undefined posted 20 September 2024
Posted
Sep 20, 2024
10.26434/chemrxiv-2024-smx3g
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis and Electrochemical Studies of Nickel Complexes with a Flexidentate Bipyridine-aza-crown Ether Ligand

, Authors: Sebastian Acosta-Calle, Elsa Huebsch, Jenna Halenda, Zoe Stuart, Chun-Hsing Chen, Alexander Miller
Version undefined posted 20 September 2024
Posted
Sep 20, 2024
10.26434/chemrxiv-2024-l9608
 
Category: Materials Chemistry
,
Working Paper
, Title:

Recovery of neodymium and dysprosium from magnet feedstock solutions via reaction-diffusion coupling

, Authors: Qingpu Wang, Yucheng Fu, Erin Miller, Duo Song, Philip Brahana, Zhijie Xu, Grant Johnson, Bhuvnesh Bharti, Maria Sushko, Elias Nakouzi
Version undefined posted 20 September 2024
Posted
Sep 20, 2024
10.26434/chemrxiv-2024-165h3
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Synthesis of Germoxysilicon Phthalocyanines

, Authors: Ryan J. Anthony, Metin Karayilan, Benjamin Sturtz
Version undefined posted 20 September 2024
Posted
Sep 20, 2024
10.26434/chemrxiv-2024-lqh7l
 
Category: Nanoscience
,
Working Paper
, Title:

Influence of Branched Ligand Architectures on Nanoparticle Interactions with Lipid Bilayers

, Authors: Carlos Huang-Zhu, Reid Van Lehn
Version undefined posted 20 September 2024
Posted
Sep 20, 2024
10.26434/chemrxiv-2024-9bzms
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Revisiting the effect of trypsin digestion buffers on artificial deamidation

, Authors: Emmajay Sutherland, Tim S. Veth, Nicholas M. Riley
Version undefined posted 20 September 2024
Posted
Sep 20, 2024
10.26434/chemrxiv-2024-g66d2
 
Category: Polymer Science
,
Working Paper
, Title:

Extrudable and highly creep-resistant covalent adaptable networks made from polyethylene and ethylene/1-octene copolymers by reactive processing with aromatic disulfide cross-links

, Authors: Mathew Suazo, Logan Fenimore, Stephanie Barbon, Hayley Brown, Evelyn Auyeung, Gerardo Cespedes, Colin Li Pi Shan, John Torkelson
Version undefined posted 20 September 2024
Posted
Sep 20, 2024
10.26434/chemrxiv-2024-86tvm
 
Category: Physical Chemistry
,
Working Paper
, Title:

Interfacial versus confinement effects in the anisotropic frequency-dependent dielectric, THz and IR response of nanoconfined water

, Authors: Maximilian Becker, Roland Netz
Version undefined posted 20 September 2024
Posted
Sep 20, 2024
10.26434/chemrxiv-2024-wc1bc
 
Category: Catalysis
,
Working Paper
, Title:

Hydrogen diffusion on Ni(100): A Combined Machine-Learning, Ring Polymer Molecular Dynamics, and Kinetic Monte Carlo Study

, Authors: Julien Steffen, Amin Alibakhshi
Version undefined posted 20 September 2024
Posted
Sep 20, 2024
10.26434/chemrxiv-2024-6j11k-v2
 
Category: Materials Science
,
Working Paper
, Title:

Tailoring Mechanical Properties for Additive Manufacturing: Strategic Molecular Design of UV-Curable Bio-based Oligoester Resins via Diacid and Diol Exploration

, Authors: Syed Bokhari, Jensen Sevening, Jeffrey Catchmark, Stephen Chmely
Version undefined posted 20 September 2024
Posted
Sep 20, 2024
10.26434/chemrxiv-2024-skzbn-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

High Charge Carrier Mobility in Porphyrin Nanoribbons

, Authors: He Zhu, Guanzhao Wen, Wenhao Zheng, Nicholas Rees, Wojciech Stawski, Hai Wang, Mischa Bonn, Harry Anderson
Version undefined posted 20 September 2024
Posted
Sep 20, 2024
10.26434/chemrxiv-2024-dwwm6
 
Category: Materials Science
,
Working Paper
, Title:

Novel O,N,O-coordinated organofluoroboron probe for amyloid detection: Insight from experiment and theory

, Authors: Agata Hajda, Elizaveta Petrusevich, Robert Zaleśny, Borys Ośmiałowski, Joanna Olesiak-Bańska
Version undefined posted 20 September 2024
Posted
Sep 20, 2024
10.26434/chemrxiv-2024-f384d
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Expanded ensemble predictions of toluene--water partition coefficients in the SAMPL9 LogP challenge

, Authors: Steven Goold, Robert M. Raddi, Vincent Voelz
Version undefined posted 21 September 2024
Posted
Sep 21, 2024
10.26434/chemrxiv-2024-rfkkp
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Insights into the synthesis of a semiconducting nickel bis(dithiolene) coordination polymer

, Authors: Chokchai Kaiyasuan, Govindasamy Sathiyan, David J. Harding, Daniel Crespy, Pichaya Pattanasattayavong
Version undefined posted 23 September 2024
Posted
Sep 23, 2024
10.26434/chemrxiv-2024-rrvd3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Assigning the Stereochemistry of Natural Products by Machine Learning

, Authors: Markus Orsi, Jean-Louis Reymond
Version undefined posted 23 September 2024
Posted
Sep 23, 2024
10.26434/chemrxiv-2024-zz9pw
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Stereochemistry of Phosphatidylglycerols from Thermotolerant Bacteria Isolated from the World-Famous Karlovy Vary Thermal Springs

, Authors: Andrea Palyzová, Tereza Šmrhová, Gabriela Kapinusová, Zdena Škrob, Ondřej Uhlík, Tomáš Řezanka
Version undefined posted 23 September 2024
Posted
Sep 23, 2024
10.26434/chemrxiv-2024-gnq6d
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stereocontrolled cyclization of inherently chiral medium-sized rings

, Authors: Nicolò Tampellini, Brandon Mercado, Scott Miller
Version undefined posted 23 September 2024
Posted
Sep 23, 2024
10.26434/chemrxiv-2024-0gnd6-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Mycobacterium tuberculosis Mce3R TetR-like Repressor Forms an Asymmetric Four-Helix Bundle and Binds a Non-Palindrome Sequence

, Authors: Navanjalee T. Panagoda, Gábor Balázsi, Nicole S. Sampson
Version undefined posted 23 September 2024
Posted
Sep 23, 2024
10.26434/chemrxiv-2024-rk8q2-v2
 
Category: Energy
,
Working Paper
, Title:

Unusual Li2O Sublimation in Promoting Single Crystal Growth, Conversion and Recycling

, Authors: Bingbin Wu, Ran Yi, Yaobin Xu, Peiyuan Gao, Yujing Bi, Libor Novak, Zhao Liu, Enyuan Hu, Nan Wang, Job Rijssenbeek, Subramanian Venkatachalam, jing wu, Dianying Liu, Xia Cao, Jie Xiao
Version undefined posted 23 September 2024
Posted
Sep 23, 2024
10.26434/chemrxiv-2024-36k8b
 
Category: Catalysis
,
Working Paper
, Title:

Photolytic Activation of Ni(II)X2(dtbbpy) Explains How Ni-Mediated Cross Coupling Begins

, Authors: Max Kudisch, Reagan Hooper, Lakshmy Valloli, Justin Earley, Anna Zieleniewska, Jin Yu, Stephen DiLuzio, Hannah Sayre, Xiaoyi Zhang, Matthew Bird, Amy Cordones-Hahn, Garry Rumbles, Obadiah Reid
Version undefined posted 23 September 2024
Posted
Sep 23, 2024
10.26434/chemrxiv-2023-wptwr-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Small Molecule Delivery in Living Cells by Gated Hydrolysis of Phosphinate Ester Dyes: Application to Acute Myeloid Leukemia

, Authors: Yuan Fang, Xinqi Zhou, Lauren Lesiak, Yuchen He, Frederik Brøndsted, Cliff Stains
Version undefined posted 23 September 2024
Posted
Sep 23, 2024
10.26434/chemrxiv-2024-vqqvt
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular mechanism of rRNA maturation by M5: interplay between conformational flexibility and reactivity

, Authors: Julie Puyo-Fourtine, Laetitia Kantin, Milorad Andelkovic, Carine Tisné, Elisa Frezza, Inaki Tunon, Elise Duboué-Dijon
Version undefined posted 23 September 2024
Posted
Sep 23, 2024
10.26434/chemrxiv-2024-l454b
 
Category: Catalysis
,
Working Paper
, Title:

Direct coordination of phenol reductants to copper enables the Cu(II) reduction in Lytic polysaccharide monooxygenases

, Authors: Langxing Liao, Jian Kuang, Wei Peng, Peng Wu, Xianhang Sang, Heng Yin, Changlin Tian, Lu Yu, Binju Wang
Version undefined posted 23 September 2024
Posted
Sep 23, 2024
10.26434/chemrxiv-2024-cnw9h
 
Category: Energy
,
Working Paper
, Title:

Conductive polymer coatings control reaction selectivity in all-iron redox flow batteries

, Authors: Emre B. Boz, Ameya Bondre, Ronald de Bruijne, Antoni Forner-Cuenca
Version undefined posted 23 September 2024
Posted
Sep 23, 2024
10.26434/chemrxiv-2024-977zk
 
Category: Catalysis
,
Working Paper
, Title:

Nanostructured and recyclable palladium catalysts for hydrogenation of nitroarenes

, Authors: Xiaopeng Min, Yin Wang
Version undefined posted 23 September 2024
Posted
Sep 23, 2024
10.26434/chemrxiv-2024-hsq64
 
Category: Organic Chemistry
,
Working Paper
, Title:

Understanding the Granular Behavior of a Unidirectional Molecular Motor Through Combined DFT-Stochastic Simulation Studies

, Authors: Priyam Bajpai, shrivatsa thulasiram, kumar vanka
Version undefined posted 23 September 2024
Posted
Sep 23, 2024
10.26434/chemrxiv-2024-706kv
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Machine Learning Model for the Prediction of Water Contact Angles on Solid Polymers

, Authors: Jose Sena, Linus Johannissen, Jonny Blaker, Sam Hay
Version undefined posted 23 September 2024
Posted
Sep 23, 2024
10.26434/chemrxiv-2024-3x4rv
 
Category: Materials Chemistry
,
Working Paper
, Title:

Thermodynamics of Polyethylene Glycol Intrusion in Microporous Water

, Authors: Jason Calvin, Christopher DelRe, Daniel Erdosy, Joy Cho, Hyukhun Hong, Jarad Mason
Version undefined posted 23 September 2024
Posted
Sep 23, 2024
10.26434/chemrxiv-2024-5bqml
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Protocols for metallo- and serine-β-lactamase free energy predictions: insights from cross-class inhibitors

, Authors: Jonna Jasmin Güven, Marko Hanževački, Papu Kalita, Adrian Mulholland, Antonia Mey
Version undefined posted 23 September 2024
Posted
Sep 23, 2024
10.26434/chemrxiv-2024-9ksxr
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Nano Trees: Nanopore signal processing and sublevel fitting using Decision Trees

, Authors: Deekshant Wadhwa, Philipp Mensing, James Harden, Paula Branco, Vincent Tabard-Cossa, Kyle Briggs
Version undefined posted 23 September 2024
Posted
Sep 23, 2024
10.26434/chemrxiv-2024-7mnqb
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Modeling Boltzmann weighted structural ensembles of proteins using AI based methods

, Authors: Akashnathan Aranganathan, Xinyu Gu, Dedi Wang, Bodhi Vani, Pratyush Tiwary
Version undefined posted 23 September 2024
Posted
Sep 23, 2024
10.26434/chemrxiv-2024-6f9h6-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Catalytic function of zinc finger proteins against amyloid- amyloidogenesis

, Authors: Seongmin Park, Yunha Hwang, Yuxi Lin, Jimin Kwak, Eunju Nam, Jiyeon Han, Hyun Goo Kang, Jiyong Park, Young-Ho Lee, Seung Jae Lee, Mi Hee Lim
Version undefined posted 23 September 2024
Posted
Sep 23, 2024
10.26434/chemrxiv-2024-5058f
 
Category: Materials Science
,
Working Paper
, Title:

Virtual Electrode plating XPS Investigation of the Solid Electrolyte Interphase formed between Li Metal Anode and LGPS and LAGP Solid Electrolytes

, Authors: Yi Liang, Matthew Burton, Ben Jagger, Hua Guo, Johannes Ihli, Mauro Pasta
Version undefined posted 23 September 2024
Posted
Sep 23, 2024
10.26434/chemrxiv-2024-1v35h
 
Category: Energy
,
Working Paper
, Title:

Imidazolium-based ionic liquid electrolytes for fluoride ion batteries

, Authors: Omar Alshangiti, Giulia Galatolo, Camilla Di Mino, Thomas Headen, Jacob Christianson, Simone Merotto, Gregory Rees, Yoan Delavoux, Małgorzata Swadźba-Kwaśny, Mauro Pasta
Version undefined posted 23 September 2024
Posted
Sep 23, 2024
10.26434/chemrxiv-2024-jpmfq
 
Category: Catalysis
,
Working Paper
, Title:

Gallium: A Universal Promoter Switching CO2 Methanation Catalysts to Produce Methanol

, Authors: Wei Zhou, Colin Hansen, Weicheng Chao, Enzo Brack, Scott Docherty, Christian Ehinger, Yuhao Wang, Chunliang Wang, Christophe Copéret
Version undefined posted 23 September 2024
Posted
Sep 23, 2024
10.26434/chemrxiv-2024-6b14l-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ultrafast Dynamics in Spatially Confined Photoisomerization: Accelerated Simulations through Machine Learning Models

, Authors: Weijia Xu, Haoyang Xu, Meifang Zhu, Jin Wen
Version undefined posted 23 September 2024
Posted
Sep 23, 2024
10.26434/chemrxiv-2024-53vnx-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

On-chip Electrochemical Detection of Dissolved Oxygen: Eliminating the Requirement for Permeable Selective Membrane

, Authors: Ian Seymour, Fiona Barry, James F Rohan, Alan O'Riordan
Version undefined posted 23 September 2024
Posted
Sep 23, 2024
10.26434/chemrxiv-2024-v691w
 
Category: Materials Chemistry
,
Working Paper
, Title:

Tetraphenylethylene Tricycle-based Sequential Light-Harvesting System through Efficient Förster Resonance Energy Transfer for Visible Light Photocatalysis

, Authors: Chang sheng Guo, xiaolong su, chunxuan qi, guogang shan, Hai tao Feng, benzhong tang
Version undefined posted 23 September 2024
Posted
Sep 23, 2024
10.26434/chemrxiv-2024-rp0kc
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Accelerating Multicomponent Phase-Coexistence Calculations with Physics-informed Neural Networks

, Authors: Satyen Dhamankar, Shengli Jiang, Michael Webb
Version undefined posted 23 September 2024
Posted
Sep 23, 2024
10.26434/chemrxiv-2024-rwrd1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

New generation modified azole antifungals against multidrug-resistant Candida auris

, Authors: Yiyuan Chen, Yunxiao Li, Charlotte Hind, Md Mahbub Hasan, Kazi Nahar, Melanie Clifford, J. Mark Sutton, Khondaker Miraz Rahman
Version undefined posted 23 September 2024
Posted
Sep 23, 2024
10.26434/chemrxiv-2024-r0fzq
 
Category: Energy
,
Working Paper
, Title:

Enhanced Aluminium Passivation properties of lithium nonafluoro-tert-butoxide: Designing Electrolyte Additives for High-Voltage 4.8 V LiNi0.5Mn1.5O4-graphite batteries

, Authors: Binayak Roy, Urbi Pal, Jason John, Cuong Nguyen, Craig Forsyth, Patrick Howlett, Douglas MacFarlane
Version undefined posted 23 September 2024
Posted
Sep 23, 2024
10.26434/chemrxiv-2024-tjmgp
 
Category: Organic Chemistry
,
Working Paper
, Title:

Single-molecule detection of oligonucleotides using the fluorescent nucleobase analogue ABN

, Authors: George Samaan, Andres Jimenez Salinas, Alexandra Bailie, Julian Grim, Julian Cizmic, Anita Jones, Young Kwang Lee, Byron Purse
Version undefined posted 23 September 2024
Posted
Sep 23, 2024
10.26434/chemrxiv-2024-7b24p
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Fluorescent Molecular Probe for In Vivo Targeting and Live Cell Imaging of Intracellular Pathogenic E. coli

, Authors: Shailendra Koirala, Yalini H. Wijesundara, Dong-Hao Li, Jashkaran Gadhvi, Ryanne N. Ehrman, Samuel Cornelius, Miguel A. Gaspar, Thien-Quang N. Nguyen, Orikeda Trashi, Ikeda Trashi, Sneha Kumari, Laurel M. Hagge, Thomas S. Howlett, Bradley D. Smith, Nicole J. De Nisco, Jeremiah Gassensmith
Version undefined posted 23 September 2024
Posted
Sep 23, 2024
10.26434/chemrxiv-2024-h3p4f
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Analytical Data Review on an Artificial Intelligence Platform for Doping Control in Horse Racing

, Authors: Chun Sing Lai, April S. Y. Wong, Kin-Sing Wong, Terence S. M. Wan, Emmie N. M. Ho
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-pt7ks
 
Category: Physical Chemistry
,
Working Paper
, Title:

Establishing Photoexcited Nickel Porphyrins as Hot Charge Transfer Chromophores

, Authors: Maria A. Naumova, Mátyás Pápai, Mykola Biednov, David J. Gosztola, Yifeng Jiang, Aleksandr Kalinko, Frederico Alves Lima, Peter Zalden, Fernando Ardana Llamas, Florian Otte, Stefano Checchia, Huifang Geng, Weihua Lin, Jie Meng, Mingli Liang, Mohamed Abdellah, Qinying Pan, Qian Zhao, Ahibur Rahaman, Marufa Akter, Qingyu Kong, Gheorghe Paveliuc, Max L. Lawson Daku, Marius Retegan, Tomohiro Higashino, Hiroshi Imahori, Dmitry Khakhulin, Kaibo Zheng, Sophie E. Canton
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-lpxzb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Analyses of the perturbative motion in the Coupled Nosé-Hoover equation for assessing the system parameter values

, Authors: Ikuo Fukuda, Kei Moritsugu
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-2bv9d
 
Category: Polymer Science
,
Working Paper
, Title:

Integrated methods for gold leaching and recovery from ore and electronic waste

, Authors: Maximilian Mann, Thomas Nicholls, Harshal Patel, Lynn Lisboa, Jasmine Pople, Le Nhan Pham, Max Worthington, Matthew Smith, Yanting Yin, Gunther Andersson, Christopher Gibson, Louisa Esdaile, Claire Lenehan, Michelle Coote, Zhongfan Jia, Justin Chalker
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-1xd84
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Microfluidic Sensors for the Detection of Motile Plant Zoospores

, Authors: Peikai Zhang, David Williams, Logan Stephens, Robert Helps, Shamini Pushparajah, Jadranka Travas-Sejdic, Marion Wood
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-rn2fc
 
Category: Materials Chemistry
,
Working Paper
, Title:

Porous molecular crystals derived from cofacial porphyrin/phthalocyanine heterodimers.

, Authors: Nikolaos-Angelos Stamos, Shannah Kerrigan, Alexander Stiven, Gary Nichol, C. Grazia Bezzu, Luke Burt, Stephen Moggach, Gemma Turner, Neil McKeown
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-ph882-v3
 
Category: Energy
,
Working Paper
, Title:

Thin Lithium Metal Anodes for Solid State Batteries: The Case for Scalable Evaporation

, Authors: Matthew Burton, Sudarshan Narayanan, Ben Jagger, Lorenz Olbrich, Shobhan Dhir, Masafumi Shibata, Michael Lain, Robert Astbury, Nicholas Butcher, Mark Copley, Toshikazu Kotaka, Yuichi Aihara, Mauro Pasta
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-cb78k
 
Category: Organic Chemistry
,
Working Paper
, Title:

Methyl chlorothioformate as a convenient reagent for the thionoesters synthesis

, Authors: Мykhailo Pashko, Kiril Pashkov, Dmitriy Granat, Yurii Yagupolskii, Serhiy Ryabukhin, Dmytro Volochnyuk
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-s379b
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Prevalence of the Diffusion Collision Model of Protein Folding In Vivo: A Mechanistic Analysis of the Acceleration of Protein Folding by Peptidyl-Prolyl Isomerase and the GroEL/ES Chaperonin System

, Authors: Aatmaananda Nayak
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-j2rvf
 
Category: Energy
,
Working Paper
, Title:

Enhancing the Stability and Performance of Ni-rich Cathode Materials through Ta Doping: A Combined Theoretical and Experimental Study

, Authors: Frederike Monsees, Casimir Misiewicz, Mert Dalkilic, Diddo Diddens, Andreas Heuer
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-x779l
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Dipeptidic Phosphonates: Potent Inhibitors of Pseudomonas aeruginosa Elastase B Showing Efficacy in a Murine Keratitis Model

, Authors: Alexander Felix Kiefer, Christian Schütz, Colya Englisch, Dominik Kolling, Samira Speicher, Andreas Martin Kany, Roya Shafiei, Noran Abdel Wadood, Ahmad Aljohmani, Niklas Wirschem, Ravindra Jumde, Andreas Klein, Asfandyar Sikandar, Yu-Mi Park, Gabriela Krasteva-Christ, Daniela Yildiz, Ahmed Saad Abdelsamie, Katharina Rox, Jesko Köhnke, Rolf Müller, Markus Bischoff, Jörg Haupenthal, Anna Katharina Herta Hirsch
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-3mtxb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

27Al NMR chemical shifts in zeolite MFI via machine learning acceleration of structure sampling and shift prediction

, Authors: Daniel Willimetz, Andreas Erlebach, Christopher J. Heard, Lukáš Grajciar
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-x7qx6
 
Category: Materials Chemistry
,
Working Paper
, Title:

Citric, Tartaric, and Succinic Acid Effects on C3S Dissolution and the Nucleation Kinetics of C-S-H and Portlandite

, Authors: Andreas Vohburger, Marie Collin, Arnaud Bouissonnié, Torben Gädt
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-6pk1d
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular basis of the CYFIP2 and NCKAP1 autism-linked variants in the WAVE regulatory complex

, Authors: Song Xie, Ke Zuo, Silvia De Rubeis, Paolo Ruggerone, Paolo Carloni
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-x3sn8
 
Category: Catalysis
,
Working Paper
, Title:

Selective Photocatalytic Reduction of CO2 to CH4 over NU-1000 Metal-Organic Frameworks

, Authors: Pekka Korhonen, Madasamy Thangamuthu, Evandro Castaldelli, Ander Diego-Lopez, Andreas Weilhard, Rob Clowes, James O'Shea, Andrea Laybourn, Anabel Lanterna
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-rwkxv
 
Category: Materials Science
,
Working Paper
, Title:

Flow-gel approach enables rapid extraction of pure magnesium phase from seawater

, Authors: Pravalika Butreddy, Andrew Ritchhart, Qingpu Wang, Heather Job, Maria Sushko, Jaehun Chun, Elias Nakouzi
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-l35x3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

An integral activity-based protein profiling (IABPP) method for higher throughput determination of protein target sensitivity to small molecules

, Authors: Chathuri J. Kombala, Agne Sveistyte, Tong Zhang, Leo J. Gorham, Gerard X. Lomas, John T. Melchior, Priscila M. Lalli, Vanessa L. Paurus, Stephen J. Callister, Aaron T. Wright, Vivian S. Lin
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-jg6bn-v2
 
Category: Materials Science
,
Working Paper
, Title:

Selective dissolution and re-precipitation by pH cycling enables recovery of manganese from surface nodules

, Authors: Pravalika Butreddy, Sebastian Mergelsberg, Jennifer N Jocz, Dongsheng Li, Venkateshkumar Prabhakaran, Andrew J Ritchhart, Chinmayee V Subban, Jon Kellar, Scott R Beeler, Sarah W Keenan, Elias Nakouzi
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-w5wnb-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Experimental and Theoretical Insights on Gas Trapping in MOFs: A Case Study with Noble Gases and MFU-4 Type MOFs

, Authors: Hana Bunzen, Beliz Sertcan Gökmen, Andreas Kalytta-Mewes, Maciej Grzywa, Jakub Wojciechowski, Jürg Hutter, Anna-Sophia Hehn, Dirk Volkmer
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-vb8pj
 
Category: Catalysis
,
Working Paper
, Title:

Benefits of Surfactant-Free Nanomaterials for Catalysis: Size Effects of Gold Nanoparticles for Alcohol Electro-Oxidations

, Authors: Dionysis Panagopoulos, Armin Asghari Alamdari, Jonathan Quinson
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-qqbpj
 
Category: Materials Chemistry
,
Working Paper
, Title:

EM-HyChem: Bridging molecular simulations and chemical reaction neural network-enabled approach to modelling energetic material chemistry

, Authors: Xinzhe Chen, Yabei Xu, Mingjie Wen, Kehui Pang, Shengkai Wang, Qingzhao Chu, Dongping Chen
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-jhsbk
 
Category: Polymer Science
,
Working Paper
, Title:

Neural Network-Driven Exploration of Solvophilic Block Size Effects in Polymerization-Induced Self-Assembly: From 2D To 3D Comprehensive Pseudo-Phase Diagram

, Authors: Erika Paola Fonseca Parra, jihad Oumerri, Ana Arteni Andrea, Jean-Luc Six, Steven Peter Armes, khalid ferji
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-tphl1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

ToxSTK: A Multi-Target Toxicity Assessment Utilizing Molecular Structure and Stacking Ensemble Learning

, Authors: Surapong Boonsom, Panisara Chamnansil, Sarote Boonseng, Tarapong Srisongkram
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-7grvl
 
Category: Organic Chemistry
,
Working Paper
, Title:

NHC-Catalyzed Transition-Metal-Free Allylation of Aldehydes with MBH Carbonates and Their Michael Addition-Elimination-Cope Rearrangement Cascade: Facile Access to Sacubitril API

, Authors: Tushar Kale, Sayali Jagtap, Santosh Mhaske
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-44l9s
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

RADE: A Robust Approximate Density-Functional Expansion Method

, Authors: Yaoquan Tu, Aatto Laaksonen
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-2tt9k
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Interactive Knowledge-based Kernel PCA for Solvent Selection

, Authors: Samuel Boobier, Joseph Heeley, Thomas Gaertner, Jonathan Hirst
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-nv0r4
 
Category: Materials Chemistry
,
Working Paper
, Title:

Compositional flexibility in irreducible antifluorite electrolytes for next-generation battery anodes

, Authors: Victor Landgraf, Mengfu Tu, Zhu Cheng, Alexandros Vasileiadis, Marnix Wagemaker, Theodosios Famprikis
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-1d7pt
 
Category: Catalysis
,
Working Paper
, Title:

DFT-Informed Stereo-Differentiating Asymmetric Rh(I)-Catalyzed Pauson−Khand Reaction: An Approach to Thapsigargin Stereoisomers.

, Authors: Fatemeh Haghighi, Luke Jesikiewicz, Corrinne Stahl, Jordan Nafie, Amanda Ortega-Vega, Peng Liu, Kay Brummond
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-kk52g
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Electrostatic interaction between SARS-CoV-2 and charged surfaces: Spike protein evolution changed the game

, Authors: Marc Domingo, Horacio Guzman, Matej Kanduc, JORDI FARAUDO
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-mrmjk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Capturing strong correlation in molecules with phaseless auxiliary-field quantum Monte Carlo using generalized Hartree Fock trial wavefunctions

, Authors: Don Danilov, Brad Ganoe, Mark Munyi, James Shee
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-rmfkl
 
Category: Organic Chemistry
,
Working Paper
, Title:

Anomeric Nitroamide Enabled, Cobalt Catalyzed Alkene Hydronitration

, Authors: Yu Wang, Marcell Bogner, Jake Bailey, Lauren Grant, Milan Gembicky, Paul Richardson, Phil Baran
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-s1mhh
 
Category: Physical Chemistry
,
Working Paper
, Title:

Uranyl Fluorescence in Acidic Solution: Quenching Effects by Tetramethylammonium (TMA+)

, Authors: Thomas Persinger, Michael Heaven, Richard Wilson
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-9wc7v
 
Category: Energy
,
Working Paper
, Title:

Realization of a photoelectrochemical cascade for the generation of methanol, a liquid solar fuel

, Authors: Thomas Chan, Calton J. Kong, Grace A. Rome, Darci Collins, Alex J. King, Rajiv R. Prabhakar, Sarah A. Collins, Michelle S. Young, Mickey J. Wilson, Myles A. Steiner, Adele C. Tamboli, Emily L. Warren, Clifford P. Kubiak, Joel W. Ager, Ann L. Greenaway
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-kxf6j
 
Category: Organic Chemistry
,
Working Paper
, Title:

SMARTpy: A Python Package for the Generation of Cavity-Specific Steric Molecular Descriptors and Applications to Diverse Systems

, Authors: Beck Miller, Ryan Cammarota, Matthew Sigman
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-gk1bp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Martini 3 building blocks for Lipid Nanoparticle design

, Authors: Lisbeth Ravnkilde Kjølbye, MARIANA VALÉRIO, MARKÉTA PALONCÝOVÁ, LUÍS BORGES-ARAÚJO, ROBERTO PESTANA-NOBLES, FABIAN GRÜNEWALD, BART M. H. BRUININKS, ROCÍO ARAYA-OSORIO, MARTIN ŠREJBER, RAUL MERA-ADASME, LUCA MONTICELL, SIEWERT J. MARRINK, MICHAL OTYEPKA, SANGWOOK WU, PAULO C.T. SOUZA
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-bf4n8
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Chemoproteomic mapping of the N-terminal cysteinome

, Authors: Esben Svenningsen, Fatih Demir, Florian Kromm, Anna Rahimic, David Olagnier, Markus Rinschen, Thomas Poulsen
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-4w549
 
Category: Catalysis
,
Working Paper
, Title:

Ni-Catalyzed Enantioselective Desymmetrization: Development of Divergent Acyl and Decarbonylative Cross-Coupling Reactions

, Authors: Ángel Hernández-Mejías, Alexander Shimozono, Avijit Hazra, Sven Richter, Zhengjia Tong, Neil Langille, Kyle Quasdorf, Andrew Parsons, Matthew Sigman, Sarah Reisman
Version undefined posted 24 September 2024
Posted
Sep 24, 2024
10.26434/chemrxiv-2024-3r6z4
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Multi-Criteria Decision Analysis for Assessments of Chemical Alternatives (MCDA-ACA)

, Authors: Rachel L. London, Juliane Glüge, Martin Scheringer
Version undefined posted 25 September 2024
Posted
Sep 25, 2024
10.26434/chemrxiv-2024-dmb5d-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Polymer of Intrinsic Microporosity as Light Absorber for Luminescent Solar Concentrators

, Authors: Yuxing Wang, Meihuizi Jiang, Saif A. Haque, Sebastien Rochat
Version undefined posted 25 September 2024
Posted
Sep 25, 2024
10.26434/chemrxiv-2023-brst4-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Site-Selective C–H Mono- and Bis-Thianthrenation of Polycyclic Aromatic Hydrocarbons

, Authors: Josefine Sprachmann, Adam Petrik, Clara Douglas, Oliver Dumele
Version undefined posted 25 September 2024
Posted
Sep 25, 2024
10.26434/chemrxiv-2024-4nh7w-v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Organozinc reagents in solution: insights from ab initio molecular dynamics and X-ray absorption spectroscopy

, Authors: Jordan RIO, Quentin PESSEMESSE, Michele CASCELLA, Pierre-Adrien PAYARD, Marie-Eve L. PERRIN
Version undefined posted 25 September 2024
Posted
Sep 25, 2024
10.26434/chemrxiv-2024-0xd0x-v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Eu4Pd4Ge3 with the Nd4Rh4Ge3 Structure type: A Class of Transition metal Zintl phase with metal–metal bonding following the 18-n rule?

, Authors: Simeon Ponou, Anja-Verena Mudring
Version undefined posted 25 September 2024
Posted
Sep 25, 2024
10.26434/chemrxiv-2024-hbcnw-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Trogocytosis targeting chimeras (TrogoTACs) for targeted protein transfer

, Authors: Nicholas Till, Muthukumar Ramanathan, Kang Yong Loh, Carolyn Bertozzi
Version undefined posted 25 September 2024
Posted
Sep 25, 2024
10.26434/chemrxiv-2024-k7kn2-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Thiophosphate Bioisosteres of Inositol Hexakisphosphate Enhances Binding Affinity and Residence Time to Bacterial Virulence Factors.

, Authors: Rebecca Cummer, Garvit Bhatt, Lauren M. Finn, Bettina G. Keller, Bhushan Nagar, Bastien Castagner
Version undefined posted 25 September 2024
Posted
Sep 25, 2024
10.26434/chemrxiv-2024-5058z-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Coupling online size exclusion chromatography with charge detection-mass spectrometry using Hadamard transform multiplexing

, Authors: James Sanders, October Owen, Brian Tran, Jeffrey Mosqueira, Michael Marty
Version undefined posted 25 September 2024
Posted
Sep 25, 2024
10.26434/chemrxiv-2024-h08x5-v2
 
Category: Materials Science
,
Working Paper
, Title:

Comprehensive Insights into Global Mineral Commodities: Analysis, Visualization and Intelligent Assistance

, Authors: Trupti Mohanty, Hasan M. Sayeed, Chitrasen Mohanty, Taylor D. Sparks
Version undefined posted 25 September 2024
Posted
Sep 25, 2024
10.26434/chemrxiv-2024-vg302-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Controlled quantum well formation on DNA-wrapped carbon nanotubes via peroxide-mediated aryl diazonium reduction

, Authors: Stanislav Piletsky, Erin Keblish, Daniel Heller
Version undefined posted 25 September 2024
Posted
Sep 25, 2024
10.26434/chemrxiv-2024-8f3jf-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Catalytic, Enantioselective Sulfamate Tethered Aza-Michael Cyclization

, Authors: Shyam Sathyamoorthi, Harshit Joshi, Abhijit Manna, Someshwar Nagamalla, Annu Thomas
Version undefined posted 25 September 2024
Posted
Sep 25, 2024
10.26434/chemrxiv-2024-r5s7x
 
Category: Organic Chemistry
,
Working Paper
, Title:

Room temperature nucleophilic aromatic substitution of 2-halopyridinium ketene hemiaminals with sulfur nucleophiles

, Authors: Jordan Merklin, Beau Sinardo, Max Majireck
Version undefined posted 25 September 2024
Posted
Sep 25, 2024
10.26434/chemrxiv-2024-1pzk5
 
Category: Catalysis
,
Working Paper
, Title:

Examining Generalizability of AI Models for Catalysis

, Authors: Shih-Han Wang, Hongliang Xin, Luke Achenie, Kamal Choudhary
Version undefined posted 25 September 2024
Posted
Sep 25, 2024
10.26434/chemrxiv-2024-hj733
 
Category: Organic Chemistry
,
Working Paper
, Title:

Mechanistic analysis of N-arylation with diaryliodonium salts

, Authors: Soocheta Jha, Nicole Javaly, Souradeep Basu, Theresa McCormick, David Stuart
Version undefined posted 25 September 2024
Posted
Sep 25, 2024
10.26434/chemrxiv-2024-pn8m6
 
Category: Catalysis
,
Working Paper
, Title:

Kinetic analysis makes the impossible possible: measuring CO adsorption free energies on the active sites during CO2 electroreduction

, Authors: Zhihao Cui, Kassidy D. Aztergo, Jiseon Hwang, Anne C. Co
Version undefined posted 25 September 2024
Posted
Sep 25, 2024
10.26434/chemrxiv-2024-vxph3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The Fourth CACHE Challenge – A Comprehensive Drug Discovery Workflow to Discover Potential Inhibitors of the Tyrosine Kinase Binding Domain of Cbl-b

, Authors: Mihai Burai-Patrascu, Ophélie Rostaing, Matej Janežič, Antoine Moitessier, Suneel Kumar B. V. S., Joshua Pottel, Nicolas Moitessier
Version undefined posted 25 September 2024
Posted
Sep 25, 2024
10.26434/chemrxiv-2024-3nh4r
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Chlorination and Oxygenation of Carbon Electrodes for Covalent Attachment of Thiol-Terminated Molecules

, Authors: Xin Zheng, Igor L. Bolotin, Beria Tanriover, Kumuditha Rathnayake, Erik J. Askins, Jordi Cabana, Neal P. Mankad, Ksenija D. Glusac
Version undefined posted 25 September 2024
Posted
Sep 25, 2024
10.26434/chemrxiv-2024-m9ss2
 
Category: Catalysis
,
Working Paper
, Title:

An Adaptable Blueprint for Non-Metal Near-Infrared Organic Photo-catalysts by Aromatic Sulfones

, Authors: Kazuya Yoshida, Toshiaki Suzuki, Vasudevanpillai Biju, Yuta Takano
Version undefined posted 25 September 2024
Posted
Sep 25, 2024
10.26434/chemrxiv-2024-g3wmn
 
Category: Energy
,
Working Paper
, Title:

A novel flame-retardant lithium fluoroborate salt for LNMO-graphite-based Li-ion batteries

, Authors: Binayak Roy, Urbi Pal, Patrick Howlett, Douglas Macfarlane
Version undefined posted 25 September 2024
Posted
Sep 25, 2024
10.26434/chemrxiv-2024-r26gn
 
Category: Catalysis
,
Working Paper
, Title:

Energy transfer mediated alkoxy radical generation: the construction of 1,6-linkage using bifunctional oxime esters

, Authors: Zetian Sun, Xiaohua Du, Xiaoqing Li, Xiangsheng Xu
Version undefined posted 25 September 2024
Posted
Sep 25, 2024
10.26434/chemrxiv-2024-d8ckr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Reaction Mechanism of 2-Amido-2-Aminoacetic Acid Formation From Iminoacetic Acid and Amide - A Comparative DFT Study

, Authors: Georg Dazinger
Version undefined posted 25 September 2024
Posted
Sep 25, 2024
10.26434/chemrxiv-2024-2x1kq
 
Category: Organic Chemistry
,
Working Paper
, Title:

The Synthesis of Sulfonyl Fluoride Functionalized 2-Aminothiazoles using a Diversity Oriented Clicking Strategy

, Authors: Joshua Kop, Carol Hua, Christopher J. Smedley
Version undefined posted 25 September 2024
Posted
Sep 25, 2024
10.26434/chemrxiv-2024-5dmml
 
Category: Analytical Chemistry
,
Working Paper
, Title:

High entropy alloys: assessing atomic-scale mixing and surface passivation with time-of-flight secondary ion mass spectrometry

, Authors: Oscar F. Laurent, Maria Letizia De Marco, Marco Faustini, Cédric Boissière, Claude Poleunis, Arnaud Delcorte, Damien P. Debecker
Version undefined posted 25 September 2024
Posted
Sep 25, 2024
10.26434/chemrxiv-2024-gnlt0
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Critical Factor in Reactive Oxygen Species (ROS) Studies: The Need to Understand the Chemistry of the Solvent Used

, Authors: Shubham Bansal, Binghe Wang
Version undefined posted 25 September 2024
Posted
Sep 25, 2024
10.26434/chemrxiv-2024-mvvbc
 
Category: Nanoscience
,
Working Paper
, Title:

Nano-phase separation and analyte binding in a SARS-CoV-2 biosensor investigated by nano-IR spectroscopy

, Authors: Nafiseh Samiseresht, Gabriela Figueroa Miranda, Ankita Das, Kevin Graef, Dirk Mayer, Martin Rabe
Version undefined posted 25 September 2024
Posted
Sep 25, 2024
10.26434/chemrxiv-2024-91n5s
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Simultaneous observation of the anomerization and reaction rates of enzymatic dehydrogenation of Glucose-6-Phosphate

, Authors: Mehdi Soussi-Thérond, David Guarin, Aiky Razanahoera, Yongmin Zhang, Mathieu Baudin, Emeric Miclet, Nicolas Giraud, Daniel Abergel
Version undefined posted 25 September 2024
Posted
Sep 25, 2024
10.26434/chemrxiv-2024-8v1l3-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Optical Behaviour and Defect-dependent Spectral Design of Cerium-based Nanoceramics for Emerging Passive Radiative Cooling Technologies

, Authors: Costanza Borghesi, Roberto Bondi, Francesco Marchini, Claudia Fabiani, Loredana Latterini, Anna Laura Pisello, Ivano Eligio Castelli, Giacomo GIORGI
Version undefined posted 25 September 2024
Posted
Sep 25, 2024
10.26434/chemrxiv-2024-ppr19-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Steric Stabilization of Colloidal UiO-66 Nanocrystals with Oleylammonium Octadecylphosphonate

, Authors: Sungho V. Park, Lakshmi Bhai, Gahyun Annie Lee, Ah-Hyung A. Park, Lauren E. Marbella, Jonathan S. Owen
Version undefined posted 25 September 2024
Posted
Sep 25, 2024
10.26434/chemrxiv-2024-8kh7m
 
Category: Catalysis
,
Working Paper
, Title:

Transient Kinetic Investigation of Chain Growth during CO Hydrogenation on Co/TiO2 under Fischer-Tropsch Conditions: Elemental Balance of Species Adsorbed at the Catalyst Surface

, Authors: Max Gäßler, Simon Hermann, Jens Friedland, Jakob Stahl, Lutz Mädler, Robert Güttel
Version undefined posted 25 September 2024
Posted
Sep 25, 2024
10.26434/chemrxiv-2024-6fcxp
 
Category: Organic Chemistry
,
Working Paper
, Title:

Co(II)-Catalyzed Isomerization of Enals using Hydrogen Atom Transfer

, Authors: Qiqige Qiqige, Edward Richmond, Rocco Paciello, Mathias Schelwies, Rylan Lundgren
Version undefined posted 25 September 2024
Posted
Sep 25, 2024
10.26434/chemrxiv-2024-nrfzl
 
Category: Physical Chemistry
,
Working Paper
, Title:

Plasmon-enhanced multiphoton polymer crosslinking for selective modification of plasmonic hotspots

, Authors: Yevhenii Morozov, Nestor Gisbert Quilis, Stefan Fossati, Laura de Laporte, Claudia Gusenbauer, Andreas Weber, Jose Luis Toca-Herrera, Fiona Wiesner (née Diehl), Ulrich Jonas, Jakub Dostalek
Version undefined posted 25 September 2024
Posted
Sep 25, 2024
10.26434/chemrxiv-2024-jl2jr
 
Category: Catalysis
,
Working Paper
, Title:

Microenvironment tailoring for electrocatalytic CO2 reduction: Effects of interfacial structure on controlling activity and selectivity

, Authors: Yaqi Cheng, Muhammad Iskandar B. Salaman, Qixun Li, Chaolong Wei, Qilun Wang, Xuehu Ma, Bin Liu, Andrew Wong
Version undefined posted 25 September 2024
Posted
Sep 25, 2024
10.26434/chemrxiv-2024-bx32v
 
Category: Organic Chemistry
,
Working Paper
, Title:

Simple, Enantiocontrolled Azetidine Library Synthesis via Strain Release Functionalization of 1-Azabicyclobutanes

, Authors: Michael Bielecki, Molhm Nassir, Hayden A. Sharma, Nathanyal J. Truax, Nicholas Raheja, Ty M. Thompson, Tamara El-Hayek Ewing, Bruno Melillo, Benjamin F. Cravatt, Phil S. Baran
Version undefined posted 25 September 2024
Posted
Sep 25, 2024
10.26434/chemrxiv-2024-cmvd4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Lattice Models in Molecular Thermodynamics: Merging the Configurational and Translational Entropies

, Authors: Per-Olof Åstrand, Rodrigo de Miguel
Version undefined posted 26 September 2024
Posted
Sep 26, 2024
10.26434/chemrxiv-2024-3wlrd-v5
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Experimental Analysis of Heat Transfer Coefficients in CO2 and CO2 + Isobutane Mixtures for Organic Rankine Cycle Engines

, Authors: Carmen Eugenia Rojas-Torres, Pablo Hegel
Version undefined posted 26 September 2024
Posted
Sep 26, 2024
10.26434/chemrxiv-2024-6ck3j-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Medium-Density Amorphous Ice Unveils Shear Rate as a New Dimension in Water’s Phase Diagram

, Authors: Ingrid de Almeida Ribeiro, Debdas Dhabal, Rajat Kumar, Suvo Banik, Subramanian Sankaranarayanan, Valeria Molinero
Version undefined posted 26 September 2024
Posted
Sep 26, 2024
10.26434/chemrxiv-2024-7knv8-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Interzeolite transformation through cross-nucleation: A molecular mechanism for seed-assisted synthesis

, Authors: Carlos Chu-Jon, Eli Martinez, Andressa Bertolazzo, Suvo Banik, Jeffrey Rimer, Subramanian Sankaranarayanan, Valeria Molinero
Version undefined posted 26 September 2024
Posted
Sep 26, 2024
10.26434/chemrxiv-2024-jtcbd-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electronic Effects of Bidentate P,N-Ligands on the Elementary Steps of Au(I)/Au(III) Reactions Relevant to Cross-Coupling Chemistry

, Authors: Joseph Treacy, Elaine Chao, Grace Kunkel, Thomas Louis-Goff, James Tilden, Alexander Spokoyny, Heather Maynard, Kendall Houk
Version undefined posted 26 September 2024
Posted
Sep 26, 2024
10.26434/chemrxiv-2024-7f11b
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Designing Mimosine-Containing Peptides as Efficient Metal Chelators: Insights from Molecular Dynamics and Quantum Calculations

, Authors: David Silva-Brea, Julen Aduriz-Arrizabalaga, David De Sancho, Xabier López
Version undefined posted 26 September 2024
Posted
Sep 26, 2024
10.26434/chemrxiv-2024-m751k
 
Category: Materials Science
,
Working Paper
, Title:

Early Hydration and Viscoelastic Properties of Tricalcium Aluminate Pastes Influenced by Soluble Sodium Salts

, Authors: Daniel Axthammer, Tobias Lange, Joachim Dengler, Torben Gaedt
Version undefined posted 26 September 2024
Posted
Sep 26, 2024
10.26434/chemrxiv-2024-fn0r2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Double-Brønsted Acidic Deep Eutectic Solvents and Their Applications as Solvents and Catalysts in Chemical Transformations

, Authors: Alejandro Torregrosa-Chinillach, Alessandra Gritti, Elisa Brambilla, Dominica Del Grosso, Elison Lepore, Diego A. Alonso, Rafael Chinchilla, Giorgio Abbiati, Matteo Tiecco
Version undefined posted 26 September 2024
Posted
Sep 26, 2024
10.26434/chemrxiv-2024-lls3m
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Computational Methods in Drug Discovery and Development

, Authors: Sadettin Yavuz Ugurlu
Version undefined posted 26 September 2024
Posted
Sep 26, 2024
10.26434/chemrxiv-2024-ltmj2
 
Category: Energy
,
Working Paper
, Title:

The effects of device degradation on perovskite solar cell impedance spectra: insights from a drift-diffusion model

, Authors: Will Clarke, Petra Cameron, Giles Richardson
Version undefined posted 26 September 2024
Posted
Sep 26, 2024
10.26434/chemrxiv-2024-2tbm9
 
Category: Organic Chemistry
,
Working Paper
, Title:

Sulfenylnitrene-Mediated Nitrogen-Atom Insertion into Pyrroles, Indoles, and Imidazoles

, Authors: Bidhan Ghosh, Prakash Kafle, Rishav Mukherjee, Randall Welles, Deacon Herndon, Kenneth Nicholas, Yihan Shao, Indrajeet Sharma
Version undefined posted 26 September 2024
Posted
Sep 26, 2024
10.26434/chemrxiv-2024-f80wf-v2
 
Category: Energy
,
Working Paper
, Title:

Degradation pathways in lithium-ion batteries with ethylene carbonate-free electrolytes

, Authors: Jason S. Terreblanche, Tongjun Luo, Louis F. J. Piper, Wesley M. Dose
Version undefined posted 26 September 2024
Posted
Sep 26, 2024
10.26434/chemrxiv-2024-nmnr8-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

A concise synthesis of multiply fused phenanthroline diamide (fused-PTDA) by palladium-catalyzed intramolecular C–H arylation. Highly efficient and selective extraction performance of fused-PTDA toward early lanthanides

, Authors: Towa Asano, Yuki Nakanishi, Shoichi Sugita, Kentaro Okano, Hirokazu Narita, Tohru Kobayashi, Tsuyoshi Yaita, Atsunori Mori
Version undefined posted 26 September 2024
Posted
Sep 26, 2024
10.26434/chemrxiv-2024-8lpmz
 
Category: Polymer Science
,
Working Paper
, Title:

Stereoselective Polycondensation of Levoglucosenone leading to Water-Degradable Biopolymers

, Authors: Atsushi Tahara, Shogo Yashiro, Toshio Hokajo, Shinji Kudo, Yuta Yoshizaki, Tomohiro Konno, Takayuki Doi
Version undefined posted 26 September 2024
Posted
Sep 26, 2024
10.26434/chemrxiv-2024-qdjfn
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Investigation of metallacages for cisplatin encapsulation using Density Functional Theory (DFT)

, Authors: Sadettin Yavuz Ugurlu
Version undefined posted 26 September 2024
Posted
Sep 26, 2024
10.26434/chemrxiv-2024-mp5z0
 
Category: Materials Science
,
Working Paper
, Title:

Copper nanocubes as low-cost enzyme mimics in a sarcosine-sensing reaction cascade

, Authors: Anuja Tripathi, Mark Styczynski
Version undefined posted 26 September 2024
Posted
Sep 26, 2024
10.26434/chemrxiv-2024-b1w1r
 
Category: Materials Chemistry
,
Working Paper
, Title:

100-Gram Batch Production of Graphene Using High-Power Rapid Joule Heating Method

, Authors: Dan-Na Wu, Jian Sheng, Hai-Gang Lu, Si-Dian Li, Yan Li
Version undefined posted 26 September 2024
Posted
Sep 26, 2024
10.26434/chemrxiv-2024-0c0lk
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Controlled Synthesis of Cluster Mimics of Nitrogenase FeMo-cofactor

, Authors: Yun-Yu Xu, Xue-Lian Jiang, Jia-Lu Chai, Shu-Juan Qiu, Juan He, Gan Xu, Jia Wei, Qiu-Xiang Yu, Hong-Ying Zhang, Yue Li, Xiao-Wen Zhang, Guo-Liang Cao, Yong Li, Yun-Shu Cui, Cong-Qiao Xu, Jun Li, Xu-Dong Chen
Version undefined posted 26 September 2024
Posted
Sep 26, 2024
10.26434/chemrxiv-2024-sk258
 
Category: Catalysis
,
Working Paper
, Title:

Acquiring and Transferring Comprehensive Catalyst Knowledge through Integrated High-Throughput Experimentation and Automatic Feature Engineering

, Authors: Aya Fujiwara, Sunao Nakanowatari, Yohei Cho, Toshiaki Taniike
Version undefined posted 26 September 2024
Posted
Sep 26, 2024
10.26434/chemrxiv-2024-tz0fg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Concise Synthesis of 5α,6-Dihydroveragranine A and Veragranines A and B

, Authors: Zhi-hao Shang, Yihao Hu, Jingjing Wu
Version undefined posted 26 September 2024
Posted
Sep 26, 2024
10.26434/chemrxiv-2024-pr2tr
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Machine Learning Applications in Drug Discovery

, Authors: Sadettin Y Ugurlu
Version undefined posted 26 September 2024
Posted
Sep 26, 2024
10.26434/chemrxiv-2024-1zwr6-v2
 
Category: Catalysis
,
Working Paper
, Title:

The Findability of Microkinetic Parameters by Heterogeneous Chemical Reaction Neural Networks (hCRNNs)

, Authors: Hannes Stagge, Robert Güttel
Version undefined posted 26 September 2024
Posted
Sep 26, 2024
10.26434/chemrxiv-2024-21kf0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The temperature dependence of Mössbauer quadrupole splitting values: a quantum chemical analysis

, Authors: Niklas von Rhein, Vera Krewald
Version undefined posted 26 September 2024
Posted
Sep 26, 2024
10.26434/chemrxiv-2024-vv8md
 
Category: Physical Chemistry
,
Working Paper
, Title:

In Silico Design of a Solution-Gated Graphene Transistor Sensor for the Efficient Detection of Guanine Quadruplexes

, Authors: Antonio Monari, Aurianne Rainot, Luisa D'Anna, Alessio Terenzi, Raphael Rouget, stephanie Grandemange, Benoit Piro, Giampaolo Barone, Florent Barbault
Version undefined posted 26 September 2024
Posted
Sep 26, 2024
10.26434/chemrxiv-2024-ddb09
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photochemical Carboborylation and Three-component Difunctionalization of α,β-unsaturated Ketones with Boronic Acids via Tosylhydrazones

, Authors: Álvaro Valdés-Maqueda, Manuel Plaza, Carlos Valdés
Version undefined posted 26 September 2024
Posted
Sep 26, 2024
10.26434/chemrxiv-2024-c2lmk
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Iridium Complexes of a Bis(N-pyrrolyl)boryl/Bis(phosphine) PBP Pincer Ligand

, Authors: Samuel R. Lee, Nattamai Bhuvanesh, Oleg V. Ozerov
Version undefined posted 26 September 2024
Posted
Sep 26, 2024
10.26434/chemrxiv-2024-pg8rc
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Dual Catalytic Approach for the Halogen-Bonding-Mediated Reductive Cleavage of α-Bromodifluoroesters and Amides

, Authors: Tarannum Tasnim, Negin Shafiei, Katelyn Laminack, Bailey Robertson, Nash Nevels, Christopher Fennell, Spencer Pitre
Version undefined posted 26 September 2024
Posted
Sep 26, 2024
10.26434/chemrxiv-2024-jncx1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Impact of Halide (Cl vs I) Identity on the Migration of Ligands between Al and M (M = Co, Rh, Ir) in PAlP Pincer Complexes

, Authors: Samuel R. Lee, Natchayatorn Keawkla, R. Noah Sladek, Nattamai Bhuvanesh, Panida Surawatanawong, Oleg V. Ozerov
Version undefined posted 26 September 2024
Posted
Sep 26, 2024
10.26434/chemrxiv-2024-ngv4j
 
Category: Polymer Science
,
Working Paper
, Title:

Effect of Confinement on the Translational Diffusivity of Small Dye Molecules in Thin Polystyrene Films and Its Connection to Tg-Confinement and Fragility-Confinement Effects

, Authors: Tian Lan, Logan Fenimore, John Torkelson
Version undefined posted 26 September 2024
Posted
Sep 26, 2024
10.26434/chemrxiv-2024-z7nw5
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

C-H Activation of Pyridines by (PBP)Ir Complexes: Elucidation of Boryl-Directed C-H Oxidative Addition to Ir, and Discovery of Transition Metal-Assisted Reductive Elimination from Boron

, Authors: Vinh T. Nguyen, R. Noah Sladek, Yihan Cao, Nattamai Bhuvanesh, Jia Zhou, Oleg V. Ozerov
Version undefined posted 26 September 2024
Posted
Sep 26, 2024
10.26434/chemrxiv-2024-mpg8m
 
Category: Materials Chemistry
,
Working Paper
, Title:

Symmetry is the key to the design of reticular frameworks

, Authors: Andrea Darù, John Anderson, Davide Proserpio, Laura Gagliardi
Version undefined posted 26 September 2024
Posted
Sep 26, 2024
10.26434/chemrxiv-2024-37wks
 
Category: Catalysis
,
Working Paper
, Title:

Wavelength-Selective Reactivity of Iron(III) Halide Salts in Photocatalytic C–H Functionalization

, Authors: Cory Ludwig, Isiaka Owolabi, Logan Evans, Gabriel Smith, Alexander Ramos, James Shepherd, David Martin
Version undefined posted 26 September 2024
Posted
Sep 26, 2024
10.26434/chemrxiv-2024-nbcsr
 
Category: Organic Chemistry
,
Working Paper
, Title:

Convenient Lanthanum-Mediated Synthesis of Bulky tert-Alkyl Amines from Nitriles

, Authors: Alex Speed, Emily Burke
Version undefined posted 26 September 2024
Posted
Sep 26, 2024
10.26434/chemrxiv-2024-k0l35
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis of Three Classes of Ring C-seco Limonoids

, Authors: Shicheng Jin, Dawei Ma
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-dscn9
 
Category: Organic Chemistry
,
Working Paper
, Title:

Structural requirements of synthetic anionophores for inorganic phosphate and phosphate esters

, Authors: Aaron Torres-Huerta, Karolis Norvaisa, Alessio Cataldo, Pierre-Olivier Tits, Priyanka Rani Panda, Christopher M. Dias, Anthony P. Davis, Samantha E. Bodman, Stephen J. Butler, Hennie Valkenier
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-vld8w
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Chalcophilic Interactions: Rhenium-Sulfido and -Dithiolato Corroles

, Authors: Abraham Alemayehu, Nicholas Settineri, Arianna Lanza, Abhik Ghosh
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-z0sws
 
Category: Catalysis
,
Review
, Title:

The Chemistry of Bimetallic Surfaces - Evolution of an Atomic-scale Picture

, Authors: R. Juergen Behm, Axel Groß
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-m1dzh
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Reversing the Synthesis Logic in the Preparation of Pincer Complexes

, Authors: Jovanny J. Contreras, Samuel R. Lee, Vinh T. Nguyen, Thomas Suarez, Derek W. Leong, Nattamai Bhuvanesh, Miles W. Johnson, Oleg V. Ozerov
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-thxqh
 
Category: Materials Science
,
Working Paper
, Title:

Enhanced mineral carbonation on surface functionalized MgO derived from mine tailings

, Authors: Rajeev Kumar Rai, Rui Serra-Maia, Yingjie Shi, Peter Psarras, Aleksandra Vojvodic, Eric A. Stach
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-ghclf-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Metal-Organic Frameworks for the Trace Multiplexed Adsorption and Quantitation of 50 Per- and Polyfluoroalkyl Substances

, Authors: Lisa Hua, Marcello Solomon, Deanna D'Alessandro, William Donald
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-qkvkd-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Mechanistic Insights into Nitrile and Alkyne Covalent Inhibitors of the SARS-CoV-2 Main Protease

, Authors: Ashim Nandi, Mojgan Asadi, Aoxuan Zhang, Zhen T. Chu, Arieh Warshel
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-c3vxj-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Intermediate Knowledge Enhanced the Performance of N-Amide Coupling Yield Prediction Model

, Authors: Chonghuan Zhang, Qianghua Lin, Hao Deng, Chenxi Yang, Yaxian Kong, Zhunzhun Yu, Kuangbiao Liao
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-tzsnq-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Crash Testing Machine Learning Force Fields for Molecules, Materials, and Interfaces: Model Analysis in the TEA Challenge 2023

, Authors: Igor Poltavsky, Anton Charkin-Gorbulin, Mirela Puleva, Gregory Cordeiro Fonseca, Ilyes Batatia, Nicholas J. Browning, Stefan Chmiela, Mengnan Cui, J. Thorben Frank, Stefan Heinen, Bing Huang, Silvan Käser, Adil Kabylda, Danish Khan, Carolin Müller, Alastair J. A. Price, Kai Riedmiller, Kai Töpfer, Tsz Wai Ko, Markus Meuwly, Matthias Rupp, Gabor Csanyi, O. Anatole von Lilienfeld, Johannes T. Margraf, Klaus-Robert Müller, Alexandre Tkatchenko
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-ctdm3
 
Category: Catalysis
,
Working Paper
, Title:

Coupled Cation-Electron Transfer at Pt(111)/Perfluoro-Sulfonic Acid Ionomer Interface and Kinetic impact on the Oxygen Reduction Reaction

, Authors: Kaiyue Zhao, Mingchuan Luo, Yongfan Zhang, Xiaoxia Chang, Bingjun Xu
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-zkq0d
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Simplifying Wheat Quality Assessment: Using Near-Infrared Spectroscopy and Analysis of Variance Simultaneous Component Analysis to Study Regional and Annual Effects

, Authors: Stephan Freitag, Maximilian Anlanger, Maximilian Lippl, Klemens Mechtler, Elisabeth Reiter, Heinrich Grausgruber, Rudolf Krska
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-9g449-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

The glycerol/water mixture is an effective Deep Eutectic Solvent for the extractions from food waste matrixes

, Authors: Francesca Pompei, Elison Lepore, Alejandro Torregrosa-Chinillach, Francesco Catalini, Diego A. Alonso, Rafael Chinchilla, Serena Gabrielli, Cinzia Mannozzi, Sauro Vittori, Matteo Tiecco
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-1d751-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Crash Testing Machine Learning Force Fields for Molecules, Materials, and Interfaces: Molecular Dynamics in the TEA Challenge 2023

, Authors: Igor Poltavsky, Mirela Puleva, Anton Charkin-Gorbulin, Gregory Cordeiro Fonseca, Ilyes Batatia, Nicholas J. Browning, Stefan Chmiela, Mengnan Cui, J. Thorben Frank, Stefan Heinen, Bing Huang, Silvan Käser, Adil Kabylda, Danish Khan, Carolin Müller, Alastair J. A. Price, Kai Riedmiller, Kai Töpfer, Tsz Wai Ko, Markus Meuwly, Matthias Rupp, Gabor Csanyi, O. Anatole von Lilienfeld, Johannes T. Margraf, Klaus-Robert Müller, Alexandre Tkatchenko
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-jhm5l
 
Category: Organic Chemistry
,
Working Paper
, Title:

Catalytic Serine Labeling in Nonaqueous, Acidic Media

, Authors: Seiya Ishizawa, Chiamaka Uzoewulu, Yume Iwakura, Anuja Koirala, Shinichi Sato, Jun Ohata
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-hn2m6
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis of Os Hydride Complexes Supported by the Diarylamido/Bis(phosphine) PNP Ligand and Attempts at Using (PNP)Ru and (PNP)Os Complexes in C-H Borylation Catalysis

, Authors: Patricio Castillo, Bryan J. Foley, Samuel R. Lee, Billy J. McCulloch, Nattamai Bhuvanesh, Oleg V. Ozerov
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-rm6lk
 
Category: Energy
,
Working Paper
, Title:

Unveiling the Impact of Impurity Phases on the Electrochemical Performance of Cobalt-Free Analogs of (Mg0.2Co0.2Ni0.2Cu0.2Zn0.2)O as anode for Lithium-ion Batteries

, Authors: Modeste Tegomoh, Anne Co
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-mdldd
 
Category: Materials Chemistry
,
Working Paper
, Title:

Physics-informed dual-objective optimization of high-entropy-alloy nanozymes by a robotic AI chemist

, Authors: Man Luo, Zikai Xie, Huirong Li, Baicheng Zhang, Jiaqi Cao, Yan Huang, Qing Zhu, Linjiang Chen, Jun Jiang, Yi Luo
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-mbk38
 
Category: Energy
,
Working Paper
, Title:

Composition Variation Reveals the Non-Ideal Mixing of Components in (Mg0.2Co0.2Ni0.2Cu0.2Zn0.2)O and the Benefits of this Variation in Sodium Ion-Battery

, Authors: Modeste Tegomoh, Kug-Seung Lee, Anne Co
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-0kztt
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Impact of Sensor Placement on Indoor Air Quality Monitoring: A Comparative Analysis

, Authors: Adedeji Adebukola Adelodun, Mohsen Rezaei, Siamak Ardkapan, Nan Normann Jakobsen, Matthew Johnson
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-3d1rj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

PySIDT: Subgraph Isomorphic Decision Trees for Molecular Property Prediction

, Authors: Matthew S. Johnson, Hao-Wei Pang, Anna C. Doner, William H. Green, Judit Zador
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-vbh8g
 
Category: Materials Science
,
Working Paper
, Title:

Advancing the Mechanosensitivity of Atropisomeric Diarylethene Mechanophores Through a Lever-Arm Effect

, Authors: Cijun Zhang, Tatiana B. Kouznetsova, Boyu Zhu, Liam Sweeney, Max Lancer, Ivan Gitsov, Stephen L. Craig, Xiaoran Hu
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-smxcc
 
Category: Catalysis
,
Working Paper
, Title:

Carbon-Centered Reactivity in Carbodiphosphorane-Based Ligands Allowing for Redox-Non-Innocent Ligand-Ligand Cooperative- and Catalytic Dual Bond-Activation

, Authors: Philipp Schatz, Weiqin Xu, Sebastian Rynek, Leon Maser, Niels Heise, Olaf Fuhr, Dieter Fenske, Haleh Hashemi Haeri, Dariush Hinderberger, Matthias Vogt, Robert Langer
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-0h6rl
 
Category: Catalysis
,
Working Paper
, Title:

Resolving the Coverage Dependence of Surface Reaction Kinetics with Machine Learning and Automated Quantum Chemistry Workflows

, Authors: Matthew S. Johnson, David H. Bross, Judit Zador
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-36w9w
 
Category: Organic Chemistry
,
Working Paper
, Title:

Discovery of a broad-spectrum, fluorinated macrobicyclic antibiotic through chemical synthesis

, Authors: Ben Tresco, Kelvin Wu, Antonio Ramkissoon, Elena Aleksandrova, Michael Purdy, Dominic See, Richard Liu, Yury Polikanov, Andrew Myers
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-llv6q
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

In Crystallo O2 Cleavage at a Preorganized Triiron Cluster

, Authors: Heui Beom Lee, Nicholas Ciolkowski, Mackenzie Field, David Marchiori, R. David Britt, Michael T. Green, Jonathan Rittle
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-4rrdw
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Tensor Train Optimization for Conformational Sampling of Organic Molecules

, Authors: Christopher Zurek, Ruslan A. Mallaev, Alexander Paul, Nils van Staalduinen, Philipp Pracht, Roman Ellerbrock, Christoph Bannwarth
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-jjns1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Ruthenium, copper and ruthenium-copper complexes of an unsymmetrical phosphino pyridyl 1,8-naphthyridine PNNN ligand

, Authors: Jingyun Wu, Michael Stevens, Michael Gardiner, Annie Colebatch
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-3t2lk
 
Category: Physical Chemistry
,
Working Paper
, Title:

New Equation for Gas-Liquid/Solid Phase Transition

, Authors: Henmei Ni, Bing Zhu
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2022-5m718-v5
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Late-stage Minimal Labeling of Peptides and Proteins for Real-time Imaging of Cellular Trafficking

, Authors: Ferran Nadal-Bufi, Raj V. Nithun, Fabio de Moliner, Xiaoxi Lin, Shaimaa Habiballah, Muhammad Jbara, Marc Vendrell
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-d7bj8
 
Category: Energy
,
Working Paper
, Title:

Stereoactive Electron Lone Pairs Facilitate Fluoride Ion Diffusion in Tetragonal-BaSnF4

, Authors: Xiliang Lian, Damien Dambournet, Mathieu Salanne
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-28mwt
 
Category: Materials Chemistry
,
Working Paper
, Title:

Explainable Synthesizability Prediction of Inorganic Crystal Structures using Large Language Models

, Authors: Seongmin Kim, Joshua Schrier, Yousung Jung
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-ltncz
 
Category: Catalysis
,
Working Paper
, Title:

Mechanosynthesis of ruthenium trisbipyridyl complexes and application in photoredox catalysis in a ball-mill

, Authors: Florian Luttringer, Matthieu Lavayssiere, Enita Rastoder, Nikita Salov, Tristan Gravelet, Francois Quintin, Julien Pinaud, Frédéric Lamaty, Xavier Bantreil
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-crdrh
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

First Principles Optoelectronic Calculations of BeSeO3

, Authors: Abdullahi isse
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-mxvlp
 
Category: Physical Chemistry
,
Working Paper
, Title:

Distinct Valence States of the [4Fe4S] Cluster Revealed in the Hydrogenase CrHydA1

, Authors: Melanie Heghmanns, Shalini Yadav, Sergius Boschmann, Victor Selve, Astrit Veliju, Claudia Brocks, Thomas Happe, Dimitrios Pantazis, Müge Kasanmascheff
Version undefined posted 27 September 2024
Posted
Sep 27, 2024
10.26434/chemrxiv-2024-zrq0s
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Diffusion Generative Models for Designing Efficient Singlet Fission Dimers

, Authors: Lasse Kreimendahl, Mikhail Karnaukh, Merle I. S. Röhr
Version undefined posted 30 September 2024
Posted
Sep 30, 2024
10.26434/chemrxiv-2024-l7fl9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Assessing Nonadiabatic Dynamics Methods in Long Timescales

, Authors: SAIKAT MUKHERJEE, Yorick Lassmann, Rafael S. Mattos, Baptiste Demoulin, Basile F. E. Curchod, Mario Barbatti
Version undefined posted 30 September 2024
Posted
Sep 30, 2024
10.26434/chemrxiv-2024-j7xxl
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Achieving Pressure Consistency in Mechanochemical Simulations of Chemical Reactions Under Pressure

, Authors: Jonas Bentrup, Rahel Weiß, Felix Zeller, Tim Neudecker
Version undefined posted 30 September 2024
Posted
Sep 30, 2024
10.26434/chemrxiv-2024-fgzjq
 
Category: Physical Chemistry
,
Working Paper
, Title:

Electronic and Steric Tuning of Excited State Proton Transfer in Water

, Authors: Cheng Chen, Ivan N. Myasnyanko, Mikhail S. Baranov, Chong Fang
Version undefined posted 30 September 2024
Posted
Sep 30, 2024
10.26434/chemrxiv-2024-9xhvf
 
Category: Energy
,
Working Paper
, Title:

Atomic-level Insights into the Highly Conductive Lithium Thiophosphate Solid Electrolytes with Exceptional Stability Against Lithium Metal

, Authors: Huseyin Sener Sen, Bora Karasulu
Version undefined posted 30 September 2024
Posted
Sep 30, 2024
10.26434/chemrxiv-2024-v03fq
 
Category: Energy
,
Working Paper
, Title:

Roadmap for the development of transition metal oxide cathodes for rechargeable zinc-ion batteries

, Authors: Caio Miliante, Storm Gourley, Brian Adams, Drew Higgins, Oleg Rubel
Version undefined posted 30 September 2024
Posted
Sep 30, 2024
10.26434/chemrxiv-2024-n1qmz-v3
 
Category: Catalysis
,
Working Paper
, Title:

Copper Catalyzed sp3 C-H α-Acetylation

, Authors: Otome Okoromoba, Ting-An Chen, Eun Sil Jang, Claire McMullin, Thomas Cundari, Timothy H. Warren
Version undefined posted 30 September 2024
Posted
Sep 30, 2024
10.26434/chemrxiv-2024-m26t2-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Asymmetrical Calcium Ions Induced Stress and Remodeling in Lipid Bilayer Membranes

, Authors: Chang Liu, Qi Zhong, Kai Kang, Rui Ma, Chen Song
Version undefined posted 30 September 2024
Posted
Sep 30, 2024
10.26434/chemrxiv-2022-24qv4-v2
 
Category: Energy
,
Working Paper
, Title:

Formation of H2O2 in Near-Neutral Zn-air Batteries Enables Efficient Oxygen Evolution Reaction

, Authors: Roman Kapaev, Nicole Leifer, Alagar Raja Kottaichamy, Amit Ohayon, Langyuan Wu, Menny Shalom, Malachi Noked
Version undefined posted 30 September 2024
Posted
Sep 30, 2024
10.26434/chemrxiv-2024-3k21g-v2
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Current Status of the MB-pol Data-Driven Many-Body Potential for Predictive Simulations of Water Across Different Phases

, Authors: Etienne Palos, Ethan F. Bull-Vulpe, Xuanyu Zhu, Henry Agnew, Shreya Gupta, Suman Saha, Francesco Paesani
Version undefined posted 30 September 2024
Posted
Sep 30, 2024
10.26434/chemrxiv-2024-9r9gn-v2
 
Category: Materials Science
,
Working Paper
, Title:

Unlocking NIR-II Photoluminescence in 2D Copper Tetrasilicate Nanosheets Through Flame Spray Pyrolysis

, Authors: Robert Nißler, Quanyu Zhou, Björn Hill, Sabrina Thomä, Lukas Gerken, Aurelio Borzi, Kevin Roost, Benjamin Mächler, Xosé Luís Deán-Ben, Antonia Neels, Sebastian Kruss, Daniel Razansky, Inge Herrmann
Version undefined posted 30 September 2024
Posted
Sep 30, 2024
10.26434/chemrxiv-2024-q2r0f
 
Category: Materials Chemistry
,
Working Paper
, Title:

Molecular assemblies of amphiphilic oligothiophenes at the air-water interface

, Authors: Hisham Idriss, Samuel Albert, Changwoo Bae, Ludivine Poyac, Philippe Gerbier, Oriane Bonhomme, Josephine Lai Kee Him, Aurelie Ancelin, Sébastien Richeter, Indraneel Sen, Karl Leo, Anne-Laure Biance, Sébastien CLEMENT
Version undefined posted 30 September 2024
Posted
Sep 30, 2024
10.26434/chemrxiv-2024-dc59q
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accelerating Fragment Based Drug Discovery using Grand Canonical Nonequilibrium Candidate Monte Carlo

, Authors: William Poole, Marley Samways, Davide Branduardi, Richard Taylor, Marcel Verdonk, Jonathan Essex
Version undefined posted 30 September 2024
Posted
Sep 30, 2024
10.26434/chemrxiv-2024-q9l5z
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Carbene-destabilised stannylenes: Accessing selective C(sp3)–H bond scission at the steric limit

, Authors: Jennifer Klaucke, Navutheya Sinthathurai, Christopher Golz, Oliver Townrow, Malte Fischer
Version undefined posted 30 September 2024
Posted
Sep 30, 2024
10.26434/chemrxiv-2024-4lzc5
 
Category: Organic Chemistry
,
Working Paper
, Title:

High-Resolution Multicolor Shortwave Infrared In Vivo Imaging with Chromenylium Nonamethine Dyes

, Authors: Anthony Spearman, Eric Lin, Emily Mobley, Andriy Chmyrov, Daniel Turner, Cesar Garcia, Kyle Bui, Christopher Rowlands, Oliver Bruns, Ellen Sletten
Version undefined posted 30 September 2024
Posted
Sep 30, 2024
10.26434/chemrxiv-2024-dxdr9
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Chemo-Click: Receptor-Controlled and Bioorthogonal Chemokine Ligation for Real-time Imaging of Drug-Resistant Leukemic B Cells

, Authors: Marco Bertolini, Lorena Mendive-Tapia, Utsa Karmakar, Marc Vendrell
Version undefined posted 30 September 2024
Posted
Sep 30, 2024
10.26434/chemrxiv-2024-x08ph
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stereoselective Access to Gamma,Gamma-Dihalo-Beta-enols from Alkynes via Photobiocatalysis

, Authors: Laura Rodríguez-Fernández, Iván Lavandera, Manuel Plaza, Vicente Gotor-Fernández
Version undefined posted 30 September 2024
Posted
Sep 30, 2024
10.26434/chemrxiv-2024-683hl
 
Category: Polymer Science
,
Working Paper
, Title:

Self-Immolative Polymers from Bio-based Monomers via Thiol−Ene Click Chemistry

, Authors: Zhengyu Deng, Elizabeth R. Gillies
Version undefined posted 30 September 2024
Posted
Sep 30, 2024
10.26434/chemrxiv-2024-xhrbz
 
Category: Polymer Science
,
Working Paper
, Title:

Precise Synthesis of Ultra-Dense Bottlebrush Polymers Unearths Unique Trends in Lyotropic Ordering

, Authors: Timea Kolozsvary, Phillip Kohl, Tianyu Li, David Gillespie, Youli Li, Ben McDonald
Version undefined posted 30 September 2024
Posted
Sep 30, 2024
10.26434/chemrxiv-2024-lxg2w
 
Category: Polymer Science
,
Working Paper
, Title:

Hydrolytic and Enzymatic Degradation of Photocurable Polymer Networks Comprising Ester-Urethane Building Block, PEGylated Fibrinogen and Catechol Units

, Authors: Gokhan Demirci, Malwina Niedźwiedź, Magdalena Charęza, Radosław Drozd, Miroslawa El Fray
Version undefined posted 30 September 2024
Posted
Sep 30, 2024
10.26434/chemrxiv-2024-qsf9h
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Spectroscopic investigation of cation effects in U(VI)-NO3- complexation in aqueous solutions

, Authors: Srikanth Nayak, Richard E. Wilson
Version undefined posted 30 September 2024
Posted
Sep 30, 2024
10.26434/chemrxiv-2024-hh0d3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Full-dimensional accurate potential energy surface and dynamics for the unimolecular isomerization reaction CH3NC ⇌ CH3CN

, Authors: Junlong Li, Junhong Li, Jun Li
Version undefined posted 30 September 2024
Posted
Sep 30, 2024
10.26434/chemrxiv-2024-gcb0d
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Substituent and heteroatom effects on parallel-displaced pi-stacking: Further evidence that short-range pi-pi interactions are not under electrostatic control

, Authors: Brandon Schramm, Montgomery Gray, John Herbert
Version undefined posted 30 September 2024
Posted
Sep 30, 2024
10.26434/chemrxiv-2024-5k2b8-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

The NanoSIMS-HR: the next generation of high spatial resolution dynamic SIMS

, Authors: Peter K Weber, Marc Debliqui, Céline Defouilloy, Xavier Mayali, Ming-Chang Liu, Rachel Hestrin, Jennifer Pett-Ridge, Rhona Stuart, Megan Morris, Christina Ramon, Danielle M Jorgens, Reena Zalpuri, Laurent Arnoldi, Jérôme Farcy, Nicolas Saquet, Sarah Vitcher Fichou, Ludovic Renaud, Aurélien Thomen
Version undefined posted 30 September 2024
Posted
Sep 30, 2024
10.26434/chemrxiv-2024-x1hfm-v3
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

SynTemp: Efficient Extraction of Graph-Based Reaction Rules from Large-Scale Reaction Databases

, Authors: Tieu-Long Phan, Klaus Weinbauer, Marcos E. Gonzalez Laffitte, Yingjie Pan, Daniel Merkle, Jakob L. Andersen, Rolf Fagerberg, Christoph Flamm, Peter F. Stadler
Version undefined posted 30 September 2024
Posted
Sep 30, 2024
10.26434/chemrxiv-2024-tkm36
 
Category: Materials Chemistry
,
Working Paper
, Title:

Classification of (Dis)ordered Structures as Superionic Lithium Conductors

, Authors: Daniel B. McHaffie, Zachery W. B. Iton, Jadon M. Bienz, Forrest A. L. Laskowski, Kimberly A. See
Version undefined posted 30 September 2024
Posted
Sep 30, 2024
10.26434/chemrxiv-2024-712r9
 
Category: Polymer Science
,
Working Paper
, Title:

Rapid 3D printing of unlayered, tough epoxy-alcohol resins with late gel points via dual-color curing technology

, Authors: Florian Mayer, Dominik Laa, Thomas Koch, Jürgen Stampfl, Robert Liska, Katharina Ehrmann
Version undefined posted 30 September 2024
Posted
Sep 30, 2024
10.26434/chemrxiv-2024-9k7q2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

An Ultra-Deep Quantitative Plasma Proteomics Strategy

, Authors: Jialin Li, Chuanping Zhao, Yuanyuan Liu, Wanjun Zhang, Weijie Qin
Version undefined posted 30 September 2024
Posted
Sep 30, 2024
10.26434/chemrxiv-2024-lcmhl
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Influence of temperature on selenium mobility under contrasting redox conditions: a sediment flow-through reactor experiment

, Authors: Audrey Laberge-Carignan, Florence Mercier, Dominic Larivière, Raoul-Marie Couture
Version undefined posted 30 September 2024
Posted
Sep 30, 2024
10.26434/chemrxiv-2024-1w0d2
 
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