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2024
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Category: Chemical Education
,
Review
, Title:

Digital Skills in Chemical Education

, Authors: Andrew McCluskey, Miguel Rivera, Antonia Mey
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2024-c61xt
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Navigating a 1E+60 Chemical Space

, Authors: Markus Orsi, Jean-Louis Reymond
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2024-bqd8c
 
Category: Polymer Science
,
Working Paper
, Title:

Reverse engineering of vinyl acetate polymerizations by genetic algorithm-based multi-objective optimization

, Authors: Jelena Fiosina, Philipp Sievers, Marco Drache, Sabine Beuermann
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2024-kq3wd
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Chemical Exposomics in Human Plasma by Lipid Removal and Large Volume Injection Gas Chromatography High-Resolution Mass Spectrometry

, Authors: Hongyu Xie, Kalliroi Sdougkou, Stefano Papazian, Bénilde Bonnefille, Ingvar Bergdahl, Panu Rantakokko, Jonathan Martin
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2024-1tpfx
 
Category: Materials Chemistry
,
Working Paper
, Title:

Dynamic Nuclear Polarization Enhanced Multiple Quantum Spin Counting of Molecular Assemblies in Vitrified Solutions

, Authors: Mesopotamia Nowotarski, Lokeswara Rao Potnuru, Joshua Straub, Raj Chaklashiya, Toshihiko Shimasaki, Bholanath Pahari, Hunter Coffaro, Sheetal Jain, Songi Han
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2024-np4wp-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Evaluating the Linear Viscoelasticity of Vitrimers Using Start-up and Cessation Tests

, Authors: Noah Cho, Bassil El-Zaatari, Ria Gokarn, Nicholas Van Zee, Steven Chapman, Stephen Craig, Julia Kalow, Jeffrey Richards
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2023-hb4v1-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Sulfone Electrophiles in Cross-Electrophile Coupling: Nickel-Catalyzed Difluoromethylation of Aryl Bromides

, Authors: Benjamin Chi, Samantha Gavin, Benjamin Ahern, Nikita Peperni, Sebastien Monfette, Daniel Weix
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2023-rpbs4-v2
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Alzheimer's Disease: Exploring the Landscape of Cognitive Decline

, Authors: Rumiana Tenchov, Janet Sasso, Qiongqiong Angela Zhou
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2024-f0zz5-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

An ex situ gaseous reagent for multicomponent amine bioconjugation

, Authors: Yuxuan Ding, Simon Pedersen, Yixian Wang, Han Xiao, Zachary Ball
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2024-5g8jg
 
Category: Catalysis
,
Working Paper
, Title:

Synthesis of chiral boranes via asymmetric insertion of carbenes into B-H bonds catalyzed by the rhodium(I) diene complex

, Authors: Nikita Ankudinov, Alina Komarova, Evgeniya Podyacheva, Denis Chusov, Anastasia Danshina, Dmitry Perekalin
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2024-hnqvz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Mesomeric control of the optoelectronic properties of polymerized small molecule acceptors

, Authors: Diego Sorbelli, Yilei Wu, Zhenan Bao, Giulia Galli
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2024-px49z
 
Category: Catalysis
,
Working Paper
, Title:

Cross-scale catalyst modeling framework: A case study of H2 storage and release via formic acid

, Authors: Shyam Deo, Wenyu Sun, Tanusree Chatterjee, Thomas Moore, Mengyao Yuan, Sneha Akhade, Matthew Mcnenly, Giovanna Bucci
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2024-rhm2t
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery of megapolipeptins by genome mining of a Burkholderiales bacteria collection

, Authors: Bruno Paulo, Michael Recchia, Sanghoon Lee, Claire Fergusson, Sean Romanowski, Antonio Hernandez, Nyssa Krull, Dennis Liu, Hannah Cavanagh, Allyson Bos, Christopher Gray, Brian Murphy, Roger Linington, Alessandra Eustaquio
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2024-rt3sh
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Handheld Methanol Detector for Beverage Analysis: Interlaboratory Validation

, Authors: Jan van den Broek, Sebastian Keller, Ian Goodall, Katie Parish-Virtue, Claudia Bauer-Christoph, Johannes Fuchs, Despina Tsipi, Andreas Güntner, Thomas Blum, Jean-Charles Mathurin, Matthias Steiger, Roghayeh Shirvani, Manfred Gössinger, Monika Graf, Peter Anderhub, Daniel Z'graggen, Claudio Hüsser, Benjamin Faigle, Agapiou Agapios
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2024-6x59r-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Poly(1,4-anthraquinone) as an organic electrode material: Interplay of the electronic and structural properties due to the unusual lone-pair-π conjugation

, Authors: Xiaotong Zhang, Piotr de Silva
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2024-t9xsb-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Spirocyclic pyrrolidinyl nitroxides with exo-methylene substituents

, Authors: Mateusz P. Sowiński, Anna-Luisa Warnke, Bjarte A. Lund, Susann Skagseth, David B. Cordes, Janet E. Lovett, Marius Myreng Haugland
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2024-zf1m7
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Biological Active Region Defined by Fragment-based Molecular Theory

, Authors: Nichika Ozawa, Hirotoshi Mori, Nahoko Kuroki
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2024-3ml0r
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total synthesis of twenty-five picrotoxanes by virtual library selection

, Authors: Chunyu Li, Ryan Shenvi
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2024-g8j1r
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Skeletally Diverse Library of Bioactive Natural Product-Like Compounds Enabled by Late-Stage P450-Catalyzed Oxyfunctionalization

, Authors: Rudi Fasan, Andrew Bortz, John Bennett
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2024-46xnn
 
Category: Materials Chemistry
,
Working Paper
, Title:

Unique structure type and antiferromagnetic ordering in semiconducting Eu2InSnP3

, Authors: Mebatsion Gebre, Zhihao Jiang, Zachary Riedel, Emma Pappas, Honghui Zhou, Andre Schleife, Daniel Shoemaker
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2024-nkbbj
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective synthesis of cyclopentenes by (2 + 3) cycloaddition via a 2-carbon phosphonium

, Authors: Antonia Seitz, Jeremy Maddigan-Wyatt, Jing Cao, Martin Breugst, David Lupton
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2024-9fk4c
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photo-Induced Unsymmetrical Dearomative Self-Fusion of N-Heteroarenes

, Authors: Ting-Ting Song, Fan Lin, Yan Liu, Xiao-Yu Wang, Shi-Yu Guo, Yaguang Sun, Qing-An Chen
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2024-10dxt
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Tailoring evolved-ligands to Plasmodium circumsporozoite-protein

, Authors: julio coll
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2024-g394q
 
Category: Materials Chemistry
,
Working Paper
, Title:

Uncovering pH-dependency and interfacial electron-transfer mechanisms of oxygen reduction reaction sites in nitrogen-doped carbon materials

, Authors: Peiyao Bai, Lang Xu
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2024-571sr
 
Category: Catalysis
,
Working Paper
, Title:

Correlating Enzymatic Reactivity for Different Substrates using Transferable Data-Driven Collective Variables

, Authors: Sudip Das, Umberto Raucci, Rui P.P. Neves, Maria J. Ramos, Michele Parrinello
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2024-1xhm0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

∆DFT predicts inverted singlet-triplet gaps with chemical accuracy at a fraction of the cost of wavefunction-based approaches

, Authors: Lukas Kunze, Thomas Froitzheim, Andreas Hansen, Stefan Grimme, Jan-Michael Mewes
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2024-v8mmt
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Atomic-level protein structure characterization by tandem-trapped ion mobility spectrometry/tandem-mass spectrometry coupled with UV photodissociation

, Authors: Fanny Liu, Jusung Lee, Kaira Mayberry, Mark Ridgeway, Christopher Wootton, Alina Theisen, Erin Panczyk, Benjamin Jones, Lea Nienhaus, Melvin Park, Christian Bleiholder
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2024-s2g20
 
Category: Materials Chemistry
,
Working Paper
, Title:

Tetra-Donor Pyrazine based Thermally Activated Delayed Fluorescence Emitters for Electroluminescence and Amplified Spontaneous Emission

, Authors: Dongyang Chen, Junyi Gong, Jeannine Grüne, Tomas Matulaitis, Alexander Gillett, Xiao-Hong Zhang, Ifor Samuel, Graham Turnbull, Eli Zysman-Colman
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2024-pp22n
 
Category: Energy
,
Working Paper
, Title:

Entropy-driven 60 mol% Li Electrolyte

, Authors: Shengan Wu Wu, Yuhi Nishigaki, Rika Hagiwara, Jinkwang Hwang, Kazuhiko Matsumoto
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2024-96j13
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

TRACER: Molecular Optimization Using Conditional Transformer for Reaction-Aware Compound Exploration with Reinforcement Learning

, Authors: Shogo Nakamura, NOBUAKI YASUO, Masakazu Sekijima
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2024-s8mlj
 
Category: Organic Chemistry
,
Working Paper
, Title:

Nonenzymatic Hydration of Phosphoenolpyruvate: General Conditions for Hydration in Protometabolism by Searching Across Pathways

, Authors: Joris Zimmermann, Atalay Bora Basar, Joseph Moran
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2024-0sk35
 
Category: Physical Chemistry
,
Working Paper
, Title:

The Anomalous Behavior of Cesium in the Electrical Double Layer: an In-Situ X-ray Spectroscopy Study on Graphene

, Authors: Lorenz Falling, Maximilian Jaugstetter, Xiao Zhao, Gustavo Girotto, Virginia Altoe, Matthjis van Spronsen, Slavomir Nemsak, Miquel Salmeron
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2024-r6mw7
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Positive Charge in an Antimalarial Compound Unlocks Broad-spectrum Antibacterial Activity

, Authors: Maria Braun-Cornejo, Mitchell Platteschorre, Vincent de Vries, Patricia Bravo, Vidhisha Sonawane, Mostafa M. Hamed, Jörg Haupenthal, Norbert Reiling, Matthias Rottmann, Dennis Piet, Peter Maas, Eleonora Diamanti, Anna K. H. Hirsch
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2024-rs2v8-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Correlating substrates reactivity at electrified interfaces with electrolyte structure in synthetically relevant organic solvent/water mixtures

, Authors: Florian Dorchies, Alessandra Serva, Astrid Sidos, Laurent Michot, Michaël Deschamps, Mathieu Salanne, Alexis Grimaud
Version undefined posted 03 June 2024
Posted
Jun 03, 2024
10.26434/chemrxiv-2024-g1jhk-v2
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Efficient Method for Achieving Electronic Coupling in TEMPO/TEMPO+ System

, Authors: Souvik Mitra, Clara Zens, Stephan Kupfer, Diddo Diddens
Version undefined posted 04 June 2024
Posted
Jun 04, 2024
10.26434/chemrxiv-2023-rn9bj-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Streamlined Discovery of Antifungal Compounds in Costa Rican Piper Species Using Weighted Gene Correlation Network Analysis of crude 1H NMR Data

, Authors: Celso Oliviera Jr., Megan Burroughs, Lora Richards, Lee Dyer, Federico Urbano-Muñoz, Camryn Lee, Megan Warner, Ian Wallace, Craig Dodson, Christopher Jeffrey
Version undefined posted 04 June 2024
Posted
Jun 04, 2024
10.26434/chemrxiv-2024-sgj70-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Chemical Recycling of Phosphoric Acid Recovered from Sewage Waste via Direct Esterification with Organosilicate

, Authors: Yuki Naganawa, Kei Sakamoto, Akira Fujita, Kazuya Morimoto, Manussada Ratanasak, Jun-ya Hasegawa, Masaru Yoshida, Kazuhiko Sato, Yumiko Nakajima
Version undefined posted 04 June 2024
Posted
Jun 04, 2024
10.26434/chemrxiv-2023-c5m0q-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Overcoming the Pitfalls of Computing Reaction Selectivity from Ensembles of Transition States

, Authors: Ruben Laplaza, Matthew D. Wodrich, Clemence Corminboeuf
Version undefined posted 04 June 2024
Posted
Jun 04, 2024
10.26434/chemrxiv-2024-64vxj
 
Category: Energy
,
Working Paper
, Title:

Aqueous Power Source Integrated on a Microfluidic Chip

, Authors: Song Yi Yeon, Yunju Kim, Chung Mu Kang, Sanguk Park, Taek Dong Chung
Version undefined posted 04 June 2024
Posted
Jun 04, 2024
10.26434/chemrxiv-2024-5mj4j
 
Category: Materials Chemistry
,
Working Paper
, Title:

Decoupling interlayer spacing and cation dipole on exciton binding energy in layered halide perovskites

, Authors: YeonJu Kim, Simon Nussbaum, Danxuan Chen, Nicolas Grandjean, Rosario Scopelliti, Han-Hee Cho, Jun-Ho Yum, Kevin Sivula
Version undefined posted 04 June 2024
Posted
Jun 04, 2024
10.26434/chemrxiv-2024-wfl5b
 
Category: Physical Chemistry
,
Working Paper
, Title:

Interplay between Anion-Receptor and Anion-Solvent Interactions in Halide Receptor Complexes Characterized with Ultrafast Infrared Spectroscopies

, Authors: Jessika Dean, Caroline Cramer, Joseph Fournier
Version undefined posted 04 June 2024
Posted
Jun 04, 2024
10.26434/chemrxiv-2024-dsfj3
 
Category: Polymer Science
,
Working Paper
, Title:

Effects of divalent salts on polyelectrolyte coacervation

, Authors: Jacob Horne, Kayla Barker, Yan Xia, Jian Qin
Version undefined posted 04 June 2024
Posted
Jun 04, 2024
10.26434/chemrxiv-2024-rs8kx
 
Category: Materials Science
,
Working Paper
, Title:

Viscoelastic properties of electrospray-deposited polymer shells via quartz crystal microbalance with dissipation (QCM-D)

, Authors: Robert Green-Warren, Noah McAllister, Parameshwaran Pasupathy, Assimina Pelegri, Jonathan Singer, N. Sanjeeva Murthy
Version undefined posted 04 June 2024
Posted
Jun 04, 2024
10.26434/chemrxiv-2024-kphwn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Intramolecular Silanoxy-Michael Reactions with Pendant Nitroalkenes, Racemic and Enantioselective

, Authors: Shyam Sathyamoorthi, Harshit Joshi
Version undefined posted 04 June 2024
Posted
Jun 04, 2024
10.26434/chemrxiv-2024-p6xdr
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Pyridinium Ylide-alkylation Strategy for the Structural Diversification of N-Carbamoyl Pyridinium Salts

, Authors: Akash Sarkar, Benjamin Gossett, Michael Taylor
Version undefined posted 04 June 2024
Posted
Jun 04, 2024
10.26434/chemrxiv-2024-fmn3w
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Theoretical Investigation of Interactions between HIV-1 Tat and p53 proteins

, Authors: Sinem Koseoglu, Cansu Yenici, Sena Celikbas, Serra Aygun, Y. Dicle Altun, Sefer Baday, Onur Alpturk
Version undefined posted 04 June 2024
Posted
Jun 04, 2024
10.26434/chemrxiv-2024-hf8jh
 
Category: Physical Chemistry
,
Working Paper
, Title:

HF trimer: A new full-dimensional potential energy surface and rigorous 12D quantum calculations of vibrational states

, Authors: Jia Li, Patricia Vindel Zandbergen, Jun Li, Peter Felker, Zlatko Bacic
Version undefined posted 04 June 2024
Posted
Jun 04, 2024
10.26434/chemrxiv-2024-ml4cx
 
Category: Physical Chemistry
,
Working Paper
, Title:

Ligand-Induced Folding in a Dopamine-Binding DNA Aptamer

, Authors: Yunus Kaiyum, Emily, Hoi Pui Chao, Minh-Dat Nguyen, Cameron Mackereth, Philippe Dauphin-Ducharme, Philip Johnson
Version undefined posted 04 June 2024
Posted
Jun 04, 2024
10.26434/chemrxiv-2024-8d11r
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Multistep Enzymatic Low-density Polyethylene Degradation via Phenylalanine Monooxygenase and Isocitrate Lyase in Pseudomonas aeruginosa

, Authors: Hong Rae Kim, Ye Eun Lee, Dong-Eun Suh, Donggeun Choi, Sukkyoo Lee
Version undefined posted 04 June 2024
Posted
Jun 04, 2024
10.26434/chemrxiv-2024-n8145
 
Category: Organic Chemistry
,
Working Paper
, Title:

Catalyst-Free Direct Olefin Halo-Hydroxylamination: Rapid Syn-thesis of Multifunctional Hydroxylamines (MFHAs) for Structurally Complex Amines and N-Heterocycles

, Authors: Young-Do Kwon, Daniel Joaquin, Melany Carpio, Muhammed Yousufuddin, Laszlo Kurti
Version undefined posted 04 June 2024
Posted
Jun 04, 2024
10.26434/chemrxiv-2024-l1k7m
 
Category: Physical Chemistry
,
Working Paper
, Title:

Femtosecond core-level spectroscopy reveals involvement of triplet states in the gas-phase photodissociation of Fe(CO)5

, Authors: Jan Tross, Juan Arias-Martinez, Kevin Carter-Fenk, Neil Cole-Filipiak, Paul Schrader, Laura McCaslin, Martin Head-Gordon, Krupa Ramasesha
Version undefined posted 05 June 2024
Posted
Jun 05, 2024
10.26434/chemrxiv-2023-m1ggn-v4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

ArtiSAN: Navigating the complexity of material structures with deep reinforcement learning

, Authors: Jonas Elsborg, Arghya Bhowmik
Version undefined posted 05 June 2024
Posted
Jun 05, 2024
10.26434/chemrxiv-2024-32rxx
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ratio-based indicators for cytosolic Ca2+ with visible light excitation

, Authors: Xinqi Zhou, Kayla J. Belavek, Marisol X. Navarro, Kayli N. Martinez, Abigail Hinojosa, Evan W. Miller
Version undefined posted 05 June 2024
Posted
Jun 05, 2024
10.26434/chemrxiv-2024-k17lr
 
Category: Catalysis
,
Working Paper
, Title:

Corrosion and Enhanced Hydrogen Evolution in Electrochemical Reduction of Ammonium Carbamate on Transition Metal Surfaces

, Authors: Jounghwan Choi, Shawn Chiu, Avishek Banerjee, Robert L. Sacci, Gabriel M. Veith, Chantal Stieber, Christopher Hahn, Anastassia N. Alexandrova, Carlos G. Morales-Guio
Version undefined posted 05 June 2024
Posted
Jun 05, 2024
10.26434/chemrxiv-2024-5xsp5-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Effects of CCSD effective Hamiltonian on Electronic Spectra of noble-gas atoms

, Authors: Naoki Kitamura
Version undefined posted 05 June 2024
Posted
Jun 05, 2024
10.26434/chemrxiv-2024-dqr1c-v4
 
Category: Materials Science
,
Working Paper
, Title:

Refractory Plasmonic Material based Floating Solar Still for Simultaneous Desalination and Electricity Generation

, Authors: Matthew Margeson, Mark Atwood, Jaser Lara de Larrea, Joseph Weatherby, Heather Daurie, Katlyn Near, Graham Gagnon, Mita Dasog
Version undefined posted 05 June 2024
Posted
Jun 05, 2024
10.26434/chemrxiv-2024-dhl01
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic Hydrogenation of Alkylphenols for Renewable Caprolactone

, Authors: Jimmy Soeherman, Jaeheon Kim, Tzia Ming Onn, Theresa Reineke, Paul Dauenhauer
Version undefined posted 05 June 2024
Posted
Jun 05, 2024
10.26434/chemrxiv-2024-tbjtw
 
Category: Organic Chemistry
,
Working Paper
, Title:

Exploration of thioglycosides in photoinduced desulfurative cross-coupling reactions

, Authors: Ji Zhang, Qi Liu, Angus Chiang, Shiming Chen, Mark Nitz
Version undefined posted 05 June 2024
Posted
Jun 05, 2024
10.26434/chemrxiv-2024-gtfjt
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

An Activity-Based Sensing Approach to Multiplex Mapping of Labile Copper Pools by Stimulated Raman Scattering

, Authors: Yishu Jiang, Elsy El Khoury, Aidan T. Pezacki, Naixin Qian, Miku Oi, Laura Torrente, Sophia Miller, Martina Ralle, Gina DeNicola, Wei Min, Christopher Chang
Version undefined posted 05 June 2024
Posted
Jun 05, 2024
10.26434/chemrxiv-2024-l0v7x
 
Category: Catalysis
,
Working Paper
, Title:

Catalyst Deactivation Modes in Nickel-Catalyzed Suzuki–Miyaura Cross-Coupling Reactions Using an NHC-Pyridonate Ligand

, Authors: C. Rose Kennedy, Abhishek Kadam, Medina Afandiyeva, William Brennessel
Version undefined posted 05 June 2024
Posted
Jun 05, 2024
10.26434/chemrxiv-2024-3xd1k
 
Category: Energy
,
Working Paper
, Title:

Prioritization of early-stage research and development of a hydrogel-encapsulated anaerobic technology for distributed treatment of high strength organic wastewater

, Authors: Xinyi Zhang, William Arnold, Natasha Wright, Paige Novak, Jeremy Guest
Version undefined posted 05 June 2024
Posted
Jun 05, 2024
10.26434/chemrxiv-2024-w6n9n
 
Category: Catalysis
,
Working Paper
, Title:

Hydrogenolysis of epoxy resins by a reusable CeO2-supported Ni−Pd bimetallic catalyst toward recycling of epoxy thermosets

, Authors: Yanze Huang, Yukari Yamazaki, Katsutoshi Nomoto, Hiroki Miura, Tetsuya Shishido, Xiongjie Jin, Kyoko Nozaki
Version undefined posted 05 June 2024
Posted
Jun 05, 2024
10.26434/chemrxiv-2024-lncxh
 
Category: Chemical Education
,
Working Paper
, Title:

Image Analysis to Demonstrate Adsorption and Absorption Processes Through Image Brightness Using Copper(II) Ions and Fish Scales in Teabags: A Colorimetric-Based Analysis

, Authors: Maribel Abigail Sofian, Laura Punsu, James Isaac Doloksaribu, Lie Miah, Norbertus Krisnu Prabowo
Version undefined posted 05 June 2024
Posted
Jun 05, 2024
10.26434/chemrxiv-2024-17397
 
Category: Physical Chemistry
,
Working Paper
, Title:

Active mixing by self-propelled Janus sponge Marangoni motors with self-maintaining surface tension gradients.

, Authors: Richard Archer, Yujin Kubodera, Stephen Ebbens, Muneyuki Matsuo, Shin-ichiro M Nomura
Version undefined posted 05 June 2024
Posted
Jun 05, 2024
10.26434/chemrxiv-2024-3kb8h
 
Category: Physical Chemistry
,
Working Paper
, Title:

Ultra-fast photochemistry in the strong light-matter coupling regime

, Authors: Arpan Dutta, Ville Tiainen, Luis Duarte, Nemanja Markesevic, Ilia Sokolovskii, Dmitry Morozov, Hassan A. Qureshi, Siim Pikker, Gerrit Groenhof, J. Jussi Toppari
Version undefined posted 05 June 2024
Posted
Jun 05, 2024
10.26434/chemrxiv-2023-6v0hv-v2
 
Category: Energy
,
Working Paper
, Title:

Development of a High-Energy-Density Lithiated Silicon-Sulfur Full Cell with Enhanced Stability and Longevity

, Authors: Guiping Li, Barbora Balcarova, Thorsten Schultz, Changjiang Bai, Moritz Exner, Hui Wang, Yanchen Liu, Nicola Pinna, Norbert Koch, Philipp Adelhelm, Michael Bojdys
Version undefined posted 05 June 2024
Posted
Jun 05, 2024
10.26434/chemrxiv-2024-8fd43
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Probability distributions of phases I

, Authors: Jan Brosius, Walter Brosius
Version undefined posted 06 June 2024
Posted
Jun 06, 2024
10.26434/chemrxiv-2024-kp2cw
 
Category: Materials Chemistry
,
Working Paper
, Title:

Role of Alkyl Chain Linker in the Conformational Preferences of N-phenylalkylsquaramates and bis-N,N'-diphenylalkylsquaramides

, Authors: Aman Pandey, G Naresh Patwari
Version undefined posted 06 June 2024
Posted
Jun 06, 2024
10.26434/chemrxiv-2024-944lx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Electronic Structure Methods for Simulating Flavin’s Spectroscopy and Photophysics: Comparison of Multi-Reference, Single-Reference, and TD-DFT Methods

, Authors: Mohammad Pabel Kabir, Paulami Ghosh, Samer Gozem
Version undefined posted 06 June 2024
Posted
Jun 06, 2024
10.26434/chemrxiv-2024-57gzq
 
Category: Materials Chemistry
,
Working Paper
, Title:

Control of crystallization pathways in the BiFeO3 - Bi2Fe4O9 system

, Authors: Andrea Kirsch, Guilherme B. Strapasson, Niels Lefeld, Mathias Gogolin, Mark C. Videbæk, Soham Banerjee, Heloisa N. Bordallo, Kirsten M. Ø. Jensen
Version undefined posted 06 June 2024
Posted
Jun 06, 2024
10.26434/chemrxiv-2024-hmc97
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Biosynthesis of Cotylenin Diterpene Glycosides

, Authors: Zhenhua Guan, Nanyu Yao, Wenling Yuan, Fengli Li, Yang Xiao, Mewlude Rehmutulla, Chunmei Chen, Hucheng Zhu, Yuan Zhou, Qingyi Tong, Zheng Xiang, Ying Ye, Yonghui Zhang
Version undefined posted 06 June 2024
Posted
Jun 06, 2024
10.26434/chemrxiv-2024-q5zpn
 
Category: Materials Science
,
Working Paper
, Title:

A new homologous series of semi-conducting liquid crystals based on phenyl-anthracene: synthesis and effect of alkyloxy terminal chain on charge transport and photoconductive properties

, Authors: Abir MOGHNIEH, Pierre-Edouard DANJOU, Yahia BOUSSOUALEM, Khaoula FERCHICHI, Abdelylaha DAOUDI
Version undefined posted 06 June 2024
Posted
Jun 06, 2024
10.26434/chemrxiv-2024-h9khh
 
Category: Catalysis
,
Working Paper
, Title:

Recyclable Pt/Glycerol-Catalytic System for Heterophase Hydrosilylation

, Authors: Irina Goncharova, Dmitry Kholodkov, Irina Beletskaya, Ashot Arzumanyan
Version undefined posted 06 June 2024
Posted
Jun 06, 2024
10.26434/chemrxiv-2024-7gk9q
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Alpha-Ammonium Carbamates Undergo Efficient Two-Step Linker Cleavage and Improve the Properties of Antibody Conjugates

, Authors: Xiaoyi Li, Nimit Patel, Joseph Kalen, Martin Schnermann
Version undefined posted 06 June 2024
Posted
Jun 06, 2024
10.26434/chemrxiv-2024-5db77
 
Category: Analytical Chemistry
,
Working Paper
, Title:

LSM1-MS2: A Foundation Model for MS/MS, Encompassing Chemical Property Predictions, Search and de novo Generation

, Authors: Gabriel Asher, Mimoun Cadosh Delmar, Jennifer M. Campbell, Jack Geremia, Timothy Kassis
Version undefined posted 06 June 2024
Posted
Jun 06, 2024
10.26434/chemrxiv-2024-k06gb-v3
 
Category: Materials Science
,
Working Paper
, Title:

From computational screening to the synthesis of a promising OER catalyst

, Authors: Sai Govind Hari Kumar, Carlota Bozal-Ginesta, Ning Wang, Jehad Abed, Chung Hsuan Shan, Zhenpeng Yao, Alan Aspuru-Guzik
Version undefined posted 06 June 2024
Posted
Jun 06, 2024
10.26434/chemrxiv-2023-j98r4-v2
 
Category: Polymer Science
,
Working Paper
, Title:

On-Demand Reverse Design of Polymers with PolyTAO

, Authors: Haoke Qiu, Zhao-Yan Sun
Version undefined posted 06 June 2024
Posted
Jun 06, 2024
10.26434/chemrxiv-2024-3z7tw-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Catalytic Reductive Homocoupling of Benzyl Chlorides Enabled by Zirconocene and Photoredox Catalysis

, Authors: Ryota Tajima, Keisuke Tanaka, Kazuhiro Aida, Eisuke Ota, Junichiro Yamaguchi
Version undefined posted 06 June 2024
Posted
Jun 06, 2024
10.26434/chemrxiv-2024-bw02j
 
Category: Physical Chemistry
,
Working Paper
, Title:

From femtoseconds to minutes: spectroscopic study of optically-induced thermal diffusion in aqueous solution of rhodamine B

, Authors: RENE NOME, ALEXANDRE H. OLIVEIRA
Version undefined posted 06 June 2024
Posted
Jun 06, 2024
10.26434/chemrxiv-2024-5n858
 
Category: Physical Chemistry
,
Working Paper
, Title:

Femtosecond terahertz pulse propagation measurements and simulations of dewetting kinetics in real time

, Authors: RENE NOME, Helen Silva, Jarbas Rohwedder
Version undefined posted 06 June 2024
Posted
Jun 06, 2024
10.26434/chemrxiv-2024-01zx6
 
Category: Nanoscience
,
Working Paper
, Title:

Synchronized Photoluminescence and Electrical Mobility Enhancement in 2D WS2 through Sequence-Specific Chemical Passivation

, Authors: Zhaojun Li, Ulrich Noumbe, Elin Berggren, Henry Nameirakpam, Takashi Kimura, Eito Asakura, Victor Gray, Tomas Edvinsson, Andreas Lindblad, Makoto Kohda, Rafael Araujo, Akshay Rao, M. Venkata Kamalakar
Version undefined posted 06 June 2024
Posted
Jun 06, 2024
10.26434/chemrxiv-2024-fppl4
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Oxidation-Induced Ligand Swap: Oxygen Insertion into a Cobalt-Phosphine Complex

, Authors: Sriram Katipamula, Thomas Emge, Kate Waldie
Version undefined posted 06 June 2024
Posted
Jun 06, 2024
10.26434/chemrxiv-2024-r59wp
 
Category: Physical Chemistry
,
Working Paper
, Title:

Optimal control-based solid-state NMR cross-polarization between anisotropic nuclear spins

, Authors: Shovik Ray, Venkata S. Redrouthu, Asif Equbal, Sheetal Jain
Version undefined posted 06 June 2024
Posted
Jun 06, 2024
10.26434/chemrxiv-2024-82sbf-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

ddX: Polarizable Continuum Solvation from Small Molecules to Proteins

, Authors: Michele Nottoli, Michael F. Herbst, Aleksandr Mikhalev, Abhinav Jha, Filippo Lipparini, Benjamin Stamm
Version undefined posted 06 June 2024
Posted
Jun 06, 2024
10.26434/chemrxiv-2024-787rx-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Interfacial Ice Density Fluctuations Inform Surface Ice-philicity

, Authors: Zachariah Vicars, Jeongmoon Choi, Sean Marks, Richard Remsing, Amish Patel
Version undefined posted 06 June 2024
Posted
Jun 06, 2024
10.26434/chemrxiv-2024-xs6f9
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Evolutionary Optimization of the Reduced Gas-phase Isoprene Oxidation Mechanism

, Authors: Arijit Chakraborty, Forwood Wiser, Siddhartha Sen, V. Faye McNeill, Venkat Venkatasubramanian
Version undefined posted 06 June 2024
Posted
Jun 06, 2024
10.26434/chemrxiv-2024-n2v36
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Unlocking the chemistry of graphene: the impact of charge carrier concentration on molecular adsorption on graphene

, Authors: Maciej J. Szary
Version undefined posted 06 June 2024
Posted
Jun 06, 2024
10.26434/chemrxiv-2024-kxj6s
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A two-stage MS feature dereplication strategy for natural products discovery

, Authors: Ran Zhang, Beilun Wang, Chang Wang, Kaihong Huang, Zhaoguo Li, Jinling Yang, Jingyu Kuang, Lihan Ren, Mengjun Wu, Kai Zhang, Han Xie, Yu Liu, Min Wu, Yihan Wu, Fei Xu
Version undefined posted 06 June 2024
Posted
Jun 06, 2024
10.26434/chemrxiv-2024-f5nkm
 
Category: Organic Chemistry
,
Working Paper
, Title:

Intermolecular Anionic Mixed-Valence and π-Dimer Complexes of Ortho-Pentannulated BisAzaCoroneneDiimides

, Authors: Arthur David, Maxime Roger, Olivier Alévêque, Heorhii Melnychenko, Laura Le Bras, Magali Allain, Adèle Gapin, David Canevet, Olivier Ségut, Eric Levillain, Antoine Goujon
Version undefined posted 06 June 2024
Posted
Jun 06, 2024
10.26434/chemrxiv-2024-bxr4n
 
Category: Energy
,
Working Paper
, Title:

Unlocking Li2CO3-Li2SO4 as Cathodes for Li-ion Batteries

, Authors: Mingliang Yu, Bo Li, Jing Wang, Yaobin Xu, Nan Zhang, Min Soo Jung, Zhichen Xue, Yukio Cho, Min-Jae Kim, Guangxia Feng, Yufei Yang, Alexis Scida, Yiming Sui, Zengqing Zhuo, Mu-Huai Lu, Ankit Yadav, Kyriakos Stylianou, Wanli Yang, Yijin Liu, Chongmin Wang, Thomas Osborn Popp, Chunsheng Wang, Tongchao Liu, Xueli Zheng, De-en Jiang, Xiulei Ji
Version undefined posted 06 June 2024
Posted
Jun 06, 2024
10.26434/chemrxiv-2024-732b5
 
Category: Physical Chemistry
,
Working Paper
, Title:

Density Isobar of Water and Melting Temperature of Ice: Assessing Common Density Functionals

, Authors: Pablo Montero de Hijes, Christoph Dellago, Ryosuke Jinnouchi, Georg Kresse
Version undefined posted 06 June 2024
Posted
Jun 06, 2024
10.26434/chemrxiv-2024-42pfg
 
Category: Materials Chemistry
,
Working Paper
, Title:

Synthesis of high surface area Cu/SiO2 nanofiber catalysts for non-oxidative ethanol dehydrogenation

, Authors: Tomas Pokorny, Zdenek Kral, Petr Machac, Zdenek Moravec, Lucie Simonikova, Vojtech Kundrat, Ales Styskalik, Jiri Pinkas
Version undefined posted 06 June 2024
Posted
Jun 06, 2024
10.26434/chemrxiv-2024-hr9qx
 
Category: Materials Chemistry
,
Working Paper
, Title:

Non-Convergence of Blinking Timescale of Twelve-Faceted Perovskite Nanocrystals Observed through Scanning Fluorescence Correlation Spectroscopy (sFCS) Study

, Authors: Debopam Acharjee, Asit Baran Mahato, Mrinal Kanti Panda, Subhadip Ghosh
Version undefined posted 06 June 2024
Posted
Jun 06, 2024
10.26434/chemrxiv-2024-0j5zz
 
Category: Energy
,
Working Paper
, Title:

Metal-Organic Framework (MOF)-based Smart E-textile Supercapacitors

, Authors: Md Rashedul Islam, Sirui Tan, Shaila Afroj, Nazmul Karim
Version undefined posted 06 June 2024
Posted
Jun 06, 2024
10.26434/chemrxiv-2024-l1qk8-v2
 
Category: Catalysis
,
Working Paper
, Title:

Dynamic Activation of Single Atom Catalysts by Reaction Intermediates: Conversion of Formic Acid on Rh-Fe3O4(001)

, Authors: Christopher J. Lee, Marcus A. Sharp, Benjamin A. Jackson, Mausumi Mahapatra, Simone Raugei, Líney Árnadóttir, Mal-Soon Lee, Bruce D. Kay, Zdenek Dohnalek
Version undefined posted 06 June 2024
Posted
Jun 06, 2024
10.26434/chemrxiv-2024-dpck2-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

In situ complexation of sgRNA and Cas12a improves the performance of a one-pot RPA–CRISPR-Cas12 assay

, Authors: Jake M. Lesinski, Thomas Moragues, Prerit Mathur, Yang Shen, Carolina Paganini, Léonard Bezinge, Bo Verberckmoes, Bodine Van Eenooghe, Stavros Stavrakis, Andrew J. deMello, Daniel A. Richards
Version undefined posted 06 June 2024
Posted
Jun 06, 2024
10.26434/chemrxiv-2024-82q4c-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Machine-Learning Screening of Inorganic Compounds for Defect Spin Properties

, Authors: Abdullahi Isse
Version undefined posted 07 June 2024
Posted
Jun 07, 2024
10.26434/chemrxiv-2024-vdzt0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Graph Neural Networks for Identifying Protein-Reactive Compounds

, Authors: Victor Hugo Cano Gil, Christopher Rowley
Version undefined posted 07 June 2024
Posted
Jun 07, 2024
10.26434/chemrxiv-2023-d0dqp-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Unified, Biosynthesis-Inspired, Completely Stereocontrolled Total Synthesis of All Highest-Order [n+1] Oligocyclotryptamine Alkaloids

, Authors: Tony Scott, Mohammad Movassaghi
Version undefined posted 07 June 2024
Posted
Jun 07, 2024
10.26434/chemrxiv-2024-qmb1s-v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Metal- versus Ligand-Centered Reactivity of a Cobalt-Phenylenediamide Complex with Electrophiles

, Authors: Minzhu Zou, Sewwandi Kuruppu, Thomas Emge, Kate Waldie
Version undefined posted 07 June 2024
Posted
Jun 07, 2024
10.26434/chemrxiv-2024-45wll-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Regioselective Photoredox Catalyzed Cycloadditions of Acyclic Carbonyl Ylides

, Authors: Alexandra Millimaci, Antonin Knirsch, Aaron Beeler
Version undefined posted 07 June 2024
Posted
Jun 07, 2024
10.26434/chemrxiv-2024-k035t
 
Category: Physical Chemistry
,
Working Paper
, Title:

Measuring Kinetics under Vibrational Strong Coupling: Testing for a Change in the Nucleophilicity of Water and Alcohols

, Authors: Cyprien Muller, Robert J. Mayer, Maciej Piejko, Bianca Patrahau, Valentin Bauer, Joseph Moran
Version undefined posted 07 June 2024
Posted
Jun 07, 2024
10.26434/chemrxiv-2024-q81sk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Boosting Chemiexcitation of Phenoxy-1,2-Dioxetanes through 7-Norbornyl and Homocubanyl Spirofusion

, Authors: Sara Gutkin, Omri Shelef, Zuzana Babjaková, Laura Anna Tomanová, Matej Babjak, Urs Spitz, Qingyang Zhou, Pengchen Ma, Kendall N. Houk, Doron Shabat
Version undefined posted 07 June 2024
Posted
Jun 07, 2024
10.26434/chemrxiv-2024-07rl1
 
Category: Catalysis
,
Working Paper
, Title:

Membrane-immobilized transaminases for the synthesis of enantiopure amines

, Authors: Hippolyte Meersseman Arango, Xuan Dieu Linh Nguyen, Patricia Luis, Tom Leyssens, David Roura Padrosa, Francesca Paradisi, Damien Debecker
Version undefined posted 07 June 2024
Posted
Jun 07, 2024
10.26434/chemrxiv-2024-31rs5
 
Category: Nanoscience
,
Working Paper
, Title:

Two-photon brightness of NIR-emitting, atomically precise DNA-stabilized silver nanoclusters

, Authors: Agata Hajda, Rweetuparna Guha, Joanna Olesiak-Bańska, Stacy Marla Copp
Version undefined posted 07 June 2024
Posted
Jun 07, 2024
10.26434/chemrxiv-2024-p5js8
 
Category: Organic Chemistry
,
Working Paper
, Title:

Topology-Directed Synthesis of Helical Phosphoniums with High Diradical Character and Polar-Dependent Electron Transfer

, Authors: Bo Yang, Suqiong Yan, Shirong Ban, Yuan Zhang, Hui Ma, Wei Huang
Version undefined posted 07 June 2024
Posted
Jun 07, 2024
10.26434/chemrxiv-2024-clvm4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Ligand-controlled alteration of nuclear trajectories during photoinduced intersystem crossing in bis-meridional Fe(II) complexes

, Authors: Ryan Ash, Kaili Zhang, Conor Rankine, Justin Malme, Thomas Penfold, Gregory Girolami, Josh Vura-Weis
Version undefined posted 07 June 2024
Posted
Jun 07, 2024
10.26434/chemrxiv-2024-7w8mr-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Probing the Ferredoxin:Hydrogenase Electron Transfer Complex by Infrared Difference Spectroscopy

, Authors: Selmihan ŞAHİN, Johanna Brazard, Takuji B. M. Adachi, Ross D. Milton, Sven T. Stripp
Version undefined posted 07 June 2024
Posted
Jun 07, 2024
10.26434/chemrxiv-2024-pnm11
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Bartender: Martini 3 Bonded Terms via Quantum Mechanics-based Molecular Dynamics

, Authors: Gilberto P. Pereira, Riccardo Alessandri, Moisés Domínguez, Rocío Araya-Osorio, Linus Grünewald, Luís Borges-Araújo, Sangwook Wu, Siewert J. Marrink, Paulo Cesar Telles de Souza, Raul Mera-Adasme
Version undefined posted 07 June 2024
Posted
Jun 07, 2024
10.26434/chemrxiv-2024-62kh1-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Rapid flipping between electrolyte and metallic states in ammonia solutions of alkali metals

, Authors: Marco Vitek, Igor Rončević, Ondrej Marsalek, H. Christian Schewe, Pavel Jungwirth
Version undefined posted 07 June 2024
Posted
Jun 07, 2024
10.26434/chemrxiv-2024-xpzd0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Digichem: Computational Chemistry For Everyone

, Authors: Oliver Lee, Malte Gather, Eli Zysman-Colman
Version undefined posted 07 June 2024
Posted
Jun 07, 2024
10.26434/chemrxiv-2024-v9vrf
 
Category: Physical Chemistry
,
Working Paper
, Title:

Topological properties of interfacial hydrogen bond networks

, Authors: Ruiyu Wang, Mark DelloStritto, Michael L. Klein, Eric Borguet, Vincenzo Carnevale
Version undefined posted 07 June 2024
Posted
Jun 07, 2024
10.26434/chemrxiv-2024-j4gt7
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Theory and Quantum Dynamics Simulations of Exciton-Polariton Motional Narrowing

, Authors: Wenxiang Ying, Elious Mondal, Pengfei Huo
Version undefined posted 07 June 2024
Posted
Jun 07, 2024
10.26434/chemrxiv-2024-hfxbj
 
Category: Organic Chemistry
,
Working Paper
, Title:

Arenesulfenyl Fluorides: Synthesis, Structure, and Reactivity

, Authors: Nathan H. Faialaga, Dana P. Gephart, Breno D. Silva, Richard Liu
Version undefined posted 07 June 2024
Posted
Jun 07, 2024
10.26434/chemrxiv-2024-t8f81
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Chemoselective placement of unsaturated phosphorus electrophiles into ubiquitin for proximity-induced protein targeting

, Authors: Christian Stieger, Sergej Schwagerus, Gillian Dornan, Lee Armstrong, Kristin Kemnitz-Hassanin, Michal Nadler-Holly, Heike Stephanowitz, Fan Liu, Volker Haucke, Yogesh Kulathu, Christian Hackenberger
Version undefined posted 07 June 2024
Posted
Jun 07, 2024
10.26434/chemrxiv-2024-t9n2b
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Voltage-Controlled Strategy for Modular Shono-Type Amination

, Authors: Siyuan Su, Yahui Guo, Bryan Parnitzke, Joseph Derosa
Version undefined posted 07 June 2024
Posted
Jun 07, 2024
10.26434/chemrxiv-2024-m4l1j
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Transferable Machine Learning Interatomic Potential for Carbon Hydrogen Systems

, Authors: Somayeh Faraji, Mingjie Liu
Version undefined posted 07 June 2024
Posted
Jun 07, 2024
10.26434/chemrxiv-2024-5qsnt
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Cu(II)/THPTA-Mediated Thiazolidine Deprotection for Living Phages and Cell Surfaces Labeling

, Authors: Chengyun Ma, Guoqing Liu, Jianan Sun, Disheng Luo, Juan Yin, Dechun Yang, Shuo Pang, Wei Hou, Xinya Hemu, Bang-Ce Ye, Xiaobao Bi
Version undefined posted 07 June 2024
Posted
Jun 07, 2024
10.26434/chemrxiv-2024-tndtk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

GPT like transformer based conditional molecule generator and a high drug-likeness (QED) dataset generation

, Authors: Wen Xing, Juan Yang
Version undefined posted 07 June 2024
Posted
Jun 07, 2024
10.26434/chemrxiv-2024-tq75v
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Deep Learning-Driven Prediction of Chemical Addition Patterns for Carboncones and Fullerenes

, Authors: Zhengda Li, Xuyang Chen, Yang Wang
Version undefined posted 07 June 2024
Posted
Jun 07, 2024
10.26434/chemrxiv-2024-6wgbl
 
Category: Catalysis
,
Working Paper
, Title:

Photosensitizer-Free Singlet Oxygen Generation via Charge Transfer Transition involving Molecular O2 toward Highly Efficient Oxidative Coupling of Arylamines to Azoaromatics

, Authors: Shivendra Singh, Tushar Kanti Mukherjee
Version undefined posted 07 June 2024
Posted
Jun 07, 2024
10.26434/chemrxiv-2024-x7r91
 
Category: Organic Chemistry
,
Working Paper
, Title:

Chiral Triazole-substituted Iodonium Salts in Enantioselective Halogen Bond Catalysis

, Authors: Mattis Damrath, Tarek Scheele, Daniel Duvinage, Tim Neudecker, Boris Johannes Nachtsheim
Version undefined posted 07 June 2024
Posted
Jun 07, 2024
10.26434/chemrxiv-2024-kkrjl
 
Category: Physical Chemistry
,
Working Paper
, Title:

Real-Space Imaging of the Conformation and Atomic Structure of Individual β Cyclodextrins with Noncontact AFM

, Authors: Márkó Grabarics, Benjamín Mallada, Shayan Edalatmanesh, Alejandro Jiménez-Martín, Martin Pykal, Martin Ondráček, Petra Kührová, Weston B. Struwe, Pavel Banáš, Stephan Rauschenbach, Pavel Jelínek, Bruno de la Torre
Version undefined posted 07 June 2024
Posted
Jun 07, 2024
10.26434/chemrxiv-2024-34kvx
 
Category: Materials Science
,
Working Paper
, Title:

Water-templated growth of interfacial superglue polymers for tunable thin films and in-situ fluid encapsulation

, Authors: Jampani VSR, Miha Skarabot, Urban Mur, Damien Baigl, Ulrich Jonas, Jan Lagerwall, Miha Ravnik, Manos Anyfantakis
Version undefined posted 07 June 2024
Posted
Jun 07, 2024
10.26434/chemrxiv-2024-mm5qz
 
Category: Physical Chemistry
,
Working Paper
, Title:

Final nanoparticle size distribution under unusual parameter regimes

, Authors: Elena Sabbioni, Rebeka Szabó, Paola Siri, Daniele Cappelletti, Gábor Lente, Enrico Bibbona
Version undefined posted 10 June 2024
Posted
Jun 10, 2024
10.26434/chemrxiv-2024-wh3jv-v2
 
Category: Catalysis
,
Working Paper
, Title:

Understanding Reactivity and Stability of Rhodium Supported on Different Ceria Facets in Catalytic NO Reduction and CO/Hydrocarbon Oxidation Reactions

, Authors: Inhak Song, Libor Kovarik, Mark Engelhard, Janos Szanyi, Yong Wang, Konstantin Khivantsev
Version undefined posted 10 June 2024
Posted
Jun 10, 2024
10.26434/chemrxiv-2023-9ldvr-v2
 
Category: Materials Science
,
Working Paper
, Title:

Pore Structure Modulation in Kirigamic Zeolitic Imidazolate Framework

, Authors: Joohan Nam, Eunji Jin, Leila Abylgazina, Jürgen Getzschmann, Wen-Long Xue, Hong Kyu Lee, Hyunchul Oh, Hoi Ri Moon, Sebastian Henke, Andreas Schneemann, Wonyoung Choe
Version undefined posted 10 June 2024
Posted
Jun 10, 2024
10.26434/chemrxiv-2024-ffwgh-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Catalytic ‘Gelectrodes’ for Sustainable and Enhanced Oxygen Evolution Reaction

, Authors: Anu Bovas, T. P. Radhakrishnan
Version undefined posted 10 June 2024
Posted
Jun 10, 2024
10.26434/chemrxiv-2024-z9f59-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular Simulations of Thermal Transport across Iron Oxide-Hydrocarbon Interfaces

, Authors: Fionn Carman, James P. Ewen, Fernando Bresme, Billy Wu, Daniele Dini
Version undefined posted 10 June 2024
Posted
Jun 10, 2024
10.26434/chemrxiv-2024-sdd5c
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Purification of Au/Au Core/Satellite Supraparticles by Asymmetric Flow Field Flow Fractionation for SERS Nanotag-based Applications

, Authors: Louisa Waasmann, Annika Kleinschmidt, Elzbieta Stepula, Carolin Sanders, Bernd Walkenfort, Sebastian Schlücker
Version undefined posted 10 June 2024
Posted
Jun 10, 2024
10.26434/chemrxiv-2024-64jxb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

ichor: A Python library for computational chemistry data management and machine learning force field development

, Authors: Yulian Manchev, Paul Popelier
Version undefined posted 10 June 2024
Posted
Jun 10, 2024
10.26434/chemrxiv-2024-f8h7n
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An atomic radii set and Generalized Born implicit solvation model trained using explicit water solvation free energy data

, Authors: Yuzhang Wang, Chuan Tian, Jorge Pincay, Carlos Simmerling
Version undefined posted 10 June 2024
Posted
Jun 10, 2024
10.26434/chemrxiv-2024-mhv7n
 
Category: Polymer Science
,
Working Paper
, Title:

The impact of chain orientation on the melting of the alpha-form of isotactic polypropylene

, Authors: Damilola Ojedeji, Manolis Doxastakis
Version undefined posted 10 June 2024
Posted
Jun 10, 2024
10.26434/chemrxiv-2024-08988
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Synthesis and evaluation of tetrahydropyrrolo[1,2-a]quinolin-1(2H)-ones as new tubulin polymerization inhibitors

, Authors: Mikhail N. Anisimov, Maksim A. Boichenko, Vitaly V. Shorokhov, Julia N. Borzunova, Marina Janibekova, Vadim V. Mustyatsa, Ilya A. Lifshits, Andrey Yu. Plodukhin, Ivan A. Andreev, Nina K. Ratmanova, Sergey S. Zhokhov, Elena A. Tarasenko, Ivan A. Vorobjev, Igor V. Trushkov, Olga A. Ivanova, Nikita Gudimchuk
Version undefined posted 10 June 2024
Posted
Jun 10, 2024
10.26434/chemrxiv-2024-9hxz7
 
Category: Analytical Chemistry
,
Working Paper
, Title:

In-line Thermal Desorption and Dielectric Barrier Discharge Ionization for Rapid Mass Spectrometry Detection of Explosives

, Authors: Thomas P Forbes, Elizabeth Robinson, Edward Sisco, Abigail Koss
Version undefined posted 10 June 2024
Posted
Jun 10, 2024
10.26434/chemrxiv-2024-1pt7b
 
Category: Organic Chemistry
,
Working Paper
, Title:

Chemo-ribosomal synthesis of atropisomeric and macrocyclic peptides with embedded quinolines

, Authors: Isaac J. Knudson, Taylor L. Dover, Diondra A. Dilworth, Cameron Paloutzian, Hannah Cho, Alanna Schepartz, Scott J. Miller
Version undefined posted 10 June 2024
Posted
Jun 10, 2024
10.26434/chemrxiv-2024-kvdpq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

In silico exploration of pyrocannabinoid interactions with key protein targets

, Authors: Giovanni Ramirez, Tesfay Tesfatsion, Monica Pittiglio, Kyle Ray, Andrew Westerkamp, Westley Cruces
Version undefined posted 10 June 2024
Posted
Jun 10, 2024
10.26434/chemrxiv-2024-5837l
 
Category: Catalysis
,
Working Paper
, Title:

Size-dependent Magneto-catalytic Effect in Ferromagnetic Nanoparticles

, Authors: Gaomou Xu, Tao Wang
Version undefined posted 10 June 2024
Posted
Jun 10, 2024
10.26434/chemrxiv-2024-qvz7r
 
Category: Physical Chemistry
,
Working Paper
, Title:

Hypershifted Spin Spectroscopy with Dynamic Nuclear Polarization at 1.4 K

, Authors: Zhenfeng Pang, Kirill Sheberstov, Bogdan A. Rodin, Jake Lumsden, Utsab Banerjee, Daniel Abergel, Geoffrey Bodenhausen, Kong Ooi Tan
Version undefined posted 10 June 2024
Posted
Jun 10, 2024
10.26434/chemrxiv-2024-zr8zv
 
Category: Catalysis
,
Working Paper
, Title:

Exploiting Decarbonylation and Dehydrogenation of Forma-mides for the Synthesis of Ureas, Polyureas, and Poly(urea-urethanes)

, Authors: James Luk, Alister Goodfellow, Nachiket More, Michael Buehl, Amit Kumar
Version undefined posted 10 June 2024
Posted
Jun 10, 2024
10.26434/chemrxiv-2024-9z422
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Structure and Excitation Spectra of Third-Row Transition Metal Hexafluorides Based on Multi-Reference Exact Two-Component Theory

, Authors: Ayaki Sunaga
Version undefined posted 10 June 2024
Posted
Jun 10, 2024
10.26434/chemrxiv-2024-99blk
 
Category: Catalysis
,
Working Paper
, Title:

Thio-Cycloolefin Ligand Enabled Distal Methylation in the Catellani-Type Reaction via a Six-Membered Palladacycle

, Authors: Feng-Yuan Wang, Yi-Fan Tan, Lei Jiao
Version undefined posted 10 June 2024
Posted
Jun 10, 2024
10.26434/chemrxiv-2024-xn57p
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Biomimetic total synthesis and paired omics identify an intermolecular Diels-Alder reaction as the key step in lugdunomycin biosynthesis

, Authors: Michiel T. Uiterweerd, Isabel Nunez Santiago, Remco Havenith, Chao Du, Le Zhang, Helga van der Heul, Somayah Elsayed, Adri Minnaard, Gilles van Wezel
Version undefined posted 10 June 2024
Posted
Jun 10, 2024
10.26434/chemrxiv-2024-d4qs8
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Silyl Ether Enables High Coverage Chemoproteomic Interaction Site Mapping

, Authors: Sho Takechi, Chau Ngo, Nikolas Burton, Miranda Villanueva, Lisa Boatner, Fengchao Yu, Phillip Kim, Elijah Biletch, Alexandra Turmon, Alexey Nesvizhskii, Keriann Backus
Version undefined posted 10 June 2024
Posted
Jun 10, 2024
10.26434/chemrxiv-2024-21r7b
 
Category: Physical Chemistry
,
Working Paper
, Title:

Low vapor pressure solvents for single-molecule junction measurements

, Authors: Leopold Kim, Thomas Czyszczon-Burton, Kenneth Nguyen, Samantha Stukey, Sawyer Lazar, Jazmine Prana, Zelin Miao, Seongje Park, Sully Chen, Michael Inkpen
Version undefined posted 10 June 2024
Posted
Jun 10, 2024
10.26434/chemrxiv-2024-bbg6z
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Vertical Ionization Energies, Generalized Kohn-Sham Orbital Energies, and the Curious Case of the Copper Oxide Anions

, Authors: Chandra Shahi, Rohan Maniar, Jinliang Ning, Gabor I. Csonka, John P. Perdew, Adrienn Ruzsinszky
Version undefined posted 10 June 2024
Posted
Jun 10, 2024
10.26434/chemrxiv-2024-1fn78
 
Category: Catalysis
,
Working Paper
, Title:

Selective Conversion of Syngas to Ethanol over a Tailored Supported RhFe Alloy Catalyst

, Authors: Zhou Wei, Scott Docherty, Erwin Lam, Christian Ehinger, Xiaoyu Zhou, Yuhui Hou, Paco Laveille, Christophe Copéret
Version undefined posted 10 June 2024
Posted
Jun 10, 2024
10.26434/chemrxiv-2024-3lvxl
 
Category: Catalysis
,
Working Paper
, Title:

Advancing Catalysis Research through FAIR Data Principles Implemented in a Local Data Infrastructure - A Case Study of an Automated Test Reactor

, Authors: Abdulrhman Moshantaf, Michael Wesemann, Simeon Beinlich, Heinz Junkes, Julia Schumann, Baris Alkan, Pierre Kube, Clara Patricia Marshall, Nils Pfister, Annette Trunschke
Version undefined posted 10 June 2024
Posted
Jun 10, 2024
10.26434/chemrxiv-2024-pwqjt-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine Learning Strategies for Forecasting Discharge Capacity in Lithium-Ion Batteries with NCM Layered Cathode Material

, Authors: Guo-Jin Cao
Version undefined posted 11 June 2024
Posted
Jun 11, 2024
10.26434/chemrxiv-2024-j2620
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Non-Markovian Dynamic Models Identify Non-Canonical KRAS-VHL Encounter Complex Conformations for Novel PROTAC Design

, Authors: Yunrui Qiu, Rafal P. Wiewiora, Jesus A. Izaguirre, Huafeng Xu, Woody Sherman, Weiping Tang, Xuhui Huang
Version undefined posted 11 June 2024
Posted
Jun 11, 2024
10.26434/chemrxiv-2024-b9l0z
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Assembly line library synthesis in flow: A multistep and multivectorial approach

, Authors: Brenda Pijper, Irini Abdiaj, Javier Mazuela, Maria Lourdes Linares, Jose Enrique Gomez, Raquel Rodriguez, Belén Chaves Arquero, Eduardo Palao, Santiago Cañellas, Jesus Alcazar
Version undefined posted 11 June 2024
Posted
Jun 11, 2024
10.26434/chemrxiv-2024-4st74-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Essential Dynamics of Ubiquitin in Water and in a Natural Deep Eutectic Solvent

, Authors: Inês Gomes, Gabriel Martins, Nuno Galamba
Version undefined posted 11 June 2024
Posted
Jun 11, 2024
10.26434/chemrxiv-2024-7l988-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

A General Nucleation Model For Semiconductor Nanocrystals

, Authors: Zifei Chen, Salvy Russo, Paul Mulvaney
Version undefined posted 11 June 2024
Posted
Jun 11, 2024
10.26434/chemrxiv-2024-073ld-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A High-Performance Workflow for Identifying Site-Specific Crosslinks Originating from a Genetically Incorporated, Photoreactive Amino Acid

, Authors: Lindsey D. Ulmer, Daniele Canzani, Christopher N. Woods, Natalie L. Stone, Maria K. Janowska, Rachel E. Klevit, Matthew F. Bush
Version undefined posted 11 June 2024
Posted
Jun 11, 2024
10.26434/chemrxiv-2024-33v24-v2
 
Category: Catalysis
,
Working Paper
, Title:

Bespoke All-in-one Metallaphotoredox Heterogeneous Catalysts for C-C Cross-Couplings

, Authors: Menglong Ma, Xiaoyu Wang, Chengzhi Wang, Muhong Wang, Yingxin Huang, Yi Li, Fengying Zhang, Ying Zhou, Yu Jiang, Haoyue Sun, Jinming Wang, Xu Zhang, Kun Zheng, Weifeng Huang, Li An, Dan Qu, Xiayan Wang, Liu Yichang, Zaicheng Sun
Version undefined posted 11 June 2024
Posted
Jun 11, 2024
10.26434/chemrxiv-2024-5f7nj
 
Category: Organic Chemistry
,
Working Paper
, Title:

Au(I)-catalysis Enables Regioselective Hydrogen Isotope Labeling of Indoles

, Authors: Pierre Milcendeau, Pierre Colonna, Mohammed Ramdani, Sebastien Garcia Argote, Nicolas Glinsky-Olivier, Grégory Pieters, Xavier GUINCHARD
Version undefined posted 11 June 2024
Posted
Jun 11, 2024
10.26434/chemrxiv-2024-bbj0n
 
Category: Physical Chemistry
,
Working Paper
, Title:

Laser spectroscopic characterization of supersonic jet cooled 2,6-diazaindole (26DAI)

, Authors: Bhavika Kalal, Simran Baweja, Surajit Maity
Version undefined posted 11 June 2024
Posted
Jun 11, 2024
10.26434/chemrxiv-2024-40z1t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

DASH Properties: Estimating Atomic and Molecular Properties from a Dynamic Attention-Based Substructure Hierarchy

, Authors: Marc T. Lehner, Paul Katzberger, Niels Maeder, Gregory A. Landrum, Sereina Riniker
Version undefined posted 11 June 2024
Posted
Jun 11, 2024
10.26434/chemrxiv-2024-0ks0p
 
Category: Materials Science
,
Working Paper
, Title:

Alkali cation stabilization of defects in 2D MXenes at ambient and elevated temperatures

, Authors: Brian Wyatt, Matthew Boebinger, Zachary Hood, Shiba Adhikari, Paweł Michałowski, S. Kartik Nemani, Murali Gopal Muraleedharan, Annabelle Bedford, Wyatt Highland, Paul Kent, Raymond Unocic, Babak Anasori
Version undefined posted 11 June 2024
Posted
Jun 11, 2024
10.26434/chemrxiv-2024-8tlrd
 
Category: Catalysis
,
Working Paper
, Title:

Magnetron sputtering as a solvent-free method for fabrication of nanoporous ZnO thin films for highly efficient photocatalytic organic pollution degradation

, Authors: Kamila Ćwik, Jakub Zawadzki, Rafał Zybała, Monika Ożga, Bartłomiej Witkowski, Piotr Wojnar, Małgorzata Wolska-Pietkiewicz, Maria Jędrzejewska, Janusz Lewiński, Michał Borysiewicz
Version undefined posted 11 June 2024
Posted
Jun 11, 2024
10.26434/chemrxiv-2024-58pdc
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Partial ordering of isovalent Cd and Mn atoms in the quater-nary phase Eu2Mn1–xCd1+xPt2 (x = 0.11) with LaNiAl type struc-ture

, Authors: Simeon Ponou, Anja-Verena Mudring
Version undefined posted 11 June 2024
Posted
Jun 11, 2024
10.26434/chemrxiv-2024-6xx76
 
Category: Materials Chemistry
,
Working Paper
, Title:

Light-triggered simultaneous release of reactive oxygen species and thymol from mesoporous organosilica particles with potential application in deep tissue

, Authors: Hannah Bronner, Katharina Doll-Nikutta, Sören Donath, Nina Ehlert, Yasar Krysiak, Alexander Heisterkamp, Meike Stiesch, Stefan Kalies, Sebastian Polarz
Version undefined posted 11 June 2024
Posted
Jun 11, 2024
10.26434/chemrxiv-2024-tc9ms
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Embedded Many-Body Green's Function Methods for Electronic Excitations in Complex Molecular Systems

, Authors: Gianluca Tirimbo, Vivek Sundaram, Björn Baumeier
Version undefined posted 11 June 2024
Posted
Jun 11, 2024
10.26434/chemrxiv-2024-spb86-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Accurate measurement of sequential Ar desorption energies from the dispersion-dominated Ar1-3 complexes of 1-naphthol

, Authors: Simran Baweja, Bhavika Kalal, Surajit Maity
Version undefined posted 11 June 2024
Posted
Jun 11, 2024
10.26434/chemrxiv-2024-lrhrg
 
Category: Physical Chemistry
,
Working Paper
, Title:

Spectroscopic Characterization of the Complexes of 2-(2′-Pyridyl)-Benzimidazole and (H2O)1,2, (CH3OH)1,2, and (NH3)1,2 Isolated in the Gas Phase

, Authors: Arkaprabha Sen, Saurabh Khodia, Ramesh Jarupula, Simran Baweja, Bhavika Kalal, Surajit Maity
Version undefined posted 11 June 2024
Posted
Jun 11, 2024
10.26434/chemrxiv-2024-8kbh6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

In-silico studies of anti-tuberculosis drugs using advanced computational techniques

, Authors: Anwesh Pandey, Bhavana Panthi, Suresh Kumar
Version undefined posted 11 June 2024
Posted
Jun 11, 2024
10.26434/chemrxiv-2024-czpvq
 
Category: Materials Chemistry
,
Working Paper
, Title:

TADF mechanism in a carbene-copper emitter: Insights from the nuclear ensemble simulations

, Authors: Laure de Thieulloy, Leonardo Evaristo de Sousa, Piotr de Silva
Version undefined posted 11 June 2024
Posted
Jun 11, 2024
10.26434/chemrxiv-2024-b186s
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Effects of acid dissociation and ionic solutions on the Aggregation of 2-pyrone-4,6-dicarboxylic acid

, Authors: Jianping Li, Reid Van Lehn
Version undefined posted 11 June 2024
Posted
Jun 11, 2024
10.26434/chemrxiv-2024-gnv68
 
Category: Organic Chemistry
,
Working Paper
, Title:

Heterologous Biosynthesis of Cotylenol and Concise Synthesis of Fusicoccane Diterpenoids

, Authors: Zhenhua Guan, Ye Yuan, Xue-Jie Zhang, Nanyu Yao, Wenling Yuan, Yonghui Zhang, Ying Ye, Zheng Xiang
Version undefined posted 11 June 2024
Posted
Jun 11, 2024
10.26434/chemrxiv-2024-d4lpr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Wild Type α-Synuclein Structure and Aggregation: A Comprehensive Coarse-Grained and All-Atom Molecular Dynamics Study

, Authors: Gabriel Martins, Nuno Galamba
Version undefined posted 11 June 2024
Posted
Jun 11, 2024
10.26434/chemrxiv-2024-hc1jj
 
Category: Physical Chemistry
,
Working Paper
, Title:

Sickle Cell Hemoglobin Drugged with Cyclic Peptides is Aggregation Incompetent

, Authors: Nuno Galamba
Version undefined posted 11 June 2024
Posted
Jun 11, 2024
10.26434/chemrxiv-2024-x6mm0
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

The current economics and throughput of single cell proteomics by liquid chromatography mass spectrometry

, Authors: Amanda Smythers, Benjamin Orsburn
Version undefined posted 11 June 2024
Posted
Jun 11, 2024
10.26434/chemrxiv-2024-4d95k
 
Category: Physical Chemistry
,
Working Paper
, Title:

Accurate and Efficient Open-Source Implementation of Domain-Based Local Pair Natural Orbital (DLPNO) Coupled-Cluster Theory Using a t1-Transformed Hamiltonian

, Authors: Andy Jiang, Zachary Glick, David Poole, Justin Turney, David Sherrill, Henry Schaefer
Version undefined posted 11 June 2024
Posted
Jun 11, 2024
10.26434/chemrxiv-2024-cvs8h
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Chromophore Optimization in Organometallic Au(III) Cys Arylation of Peptides and Proteins for 266 nm Photoactivation

, Authors: Jacob Silzel, Chengwei Chen, Colomba Sanchez-Marsetti, Phillip Farias, Veronica Carta, W. Hill Harman, Ryan Julian
Version undefined posted 11 June 2024
Posted
Jun 11, 2024
10.26434/chemrxiv-2024-bthcz
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Ion- Exchange of Zeolitic Brønsted Acid Sites with Metal Cations Influences the Hydrocarbon Pools (HCP) during Tandem CO2 Hydrogenation

, Authors: Fatima Mahnaz, Balaji C. Dharmalingam, Jasan Robey Mangalindan, Jenna Vito, Jithin John Varghese, Manish Shetty
Version undefined posted 11 June 2024
Posted
Jun 11, 2024
10.26434/chemrxiv-2024-w4cp2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Metal-Free Site-Selective Functionalization with Cyclic Diaryl λ3-Chloranes: Suppression of Benzyne Formation for Ligand-Coupling Reactions

, Authors: Koushik Patra, Manas Pratim Dey, Mahiuddin Baidya
Version undefined posted 11 June 2024
Posted
Jun 11, 2024
10.26434/chemrxiv-2024-sdx0k
 
Category: Organic Chemistry
,
Working Paper
, Title:

2,2-Difluoroethylation of heteroatom nucleophiles via a hypervalent iodine strategy

, Authors: Suman Das, Charlotte McIvor, Andrew Greener, Charlotte Suwita, Stephen Argent, Miriam O'Duill
Version undefined posted 11 June 2024
Posted
Jun 11, 2024
10.26434/chemrxiv-2024-f3b5s
 
Category: Catalysis
,
Review
, Title:

Hydrogen Generation via Catalytic Ammonia Borane Hydrolysis: A Patent Overview

, Authors: Koyo Matsuda
Version undefined posted 11 June 2024
Posted
Jun 11, 2024
10.26434/chemrxiv-2024-mq3gz
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Chemical and Physical Metrics in Establishing Benchmarks for Chemotherapy Drug Efficacy

, Authors: Jeremy Karkafi
Version undefined posted 12 June 2024
Posted
Jun 12, 2024
10.26434/chemrxiv-2024-p2j0h
 
Category: Organic Chemistry
,
Working Paper
, Title:

Helically chiral multiresonant thermally activated delayed fluorescent emitters and their use in hyperfluorescent organic light-emitting diodes

, Authors: Jingxiang Wang, Dongyang Chen, Juan Manuel Moreno-Naranjo, Francesco Zinna, Lucas Frédéric, David Cordes, Aidan McKay, Matthew Fuchter, Xiaohong Zhang, Eli Zysman-Colman
Version undefined posted 12 June 2024
Posted
Jun 12, 2024
10.26434/chemrxiv-2024-b0hd8-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Towards Efficient and Unified Treatment of Static and Dynamic Correlations in Generalized Kohn-Sham Density Functional Theory

, Authors: Yizhen Wang, Zihan Lin, Runhai Ouyang, Bin Jiang, Igor Ying Zhang, Xin Xu
Version undefined posted 12 June 2024
Posted
Jun 12, 2024
10.26434/chemrxiv-2024-th0d9-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Sustainable and highly efficient production of high-purity iron from oxide ores by acidic electrowinning in anion-rich electrolytes

, Authors: Jing Liu, Thomas Webb, Brendan Wagley, Zongjian Li, Yunan Qin, Tao Gao
Version undefined posted 12 June 2024
Posted
Jun 12, 2024
10.26434/chemrxiv-2024-stwdn
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

The Evolving Landscape of Parkinson's Disease Research: Current Challenges and Future Outlook

, Authors: Rumiana Tenchov, Janet Sasso, Qiongqiong Angela Zhou
Version undefined posted 12 June 2024
Posted
Jun 12, 2024
10.26434/chemrxiv-2024-fp9nj-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Elucidating Carbon Dot Research Coupled with Bibliometric Analysis

, Authors: Saptarshi Mandal
Version undefined posted 12 June 2024
Posted
Jun 12, 2024
10.26434/chemrxiv-2024-3mbgw-v2
 
Category: Materials Science
,
Working Paper
, Title:

Navigating Materials Space with ML-Generated Electronic Fingerprints

, Authors: Ihor Neporozhnii, Zhibo Wang, Rochan Bajpai, Camilo Gómez, Nirvik Chakraborty, Tony Dong, Isaac Tamblyn, Oleksandr Voznyy
Version undefined posted 12 June 2024
Posted
Jun 12, 2024
10.26434/chemrxiv-2023-j1szt-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Pyridinium-based fluorosulfonamide reagents enabled photoredox catalyzed radical fluorosulfonamidation

, Authors: Yi Wang, Heyin Li, Xian Zhang, Zhen Wang, Chao Sun, Mengjun Huang, Jing Liu, Yifan Li, Zhenlei Zou, Yi Pan, Weigang Zhang
Version undefined posted 12 June 2024
Posted
Jun 12, 2024
10.26434/chemrxiv-2024-wgf8j
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Cell-permeable nicotinamide adenine dinucleotides for exploration of cellular protein ADP-ribosylation

, Authors: Renata Kasprzyk, Sonja Rieth, Peter Heid, Florian Stengel, Andreas Marx
Version undefined posted 12 June 2024
Posted
Jun 12, 2024
10.26434/chemrxiv-2024-6h5m8
 
Category: Organic Chemistry
,
Working Paper
, Title:

A General Copper-Box System for the Asymmetric Ary-lative Functionalization of Benzylic, Propargylic or Allenylic Radicals

, Authors: Peng-Zi Wang, Zhihan Zhang, Min Jiang, Jia-Rong Chen, Wen-Jing Xiao
Version undefined posted 12 June 2024
Posted
Jun 12, 2024
10.26434/chemrxiv-2024-f1rrc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Identifying and Filling the Chemobiological Gaps of Gut Microbial Metabolites

, Authors: Cristian Orgaz, Andrés Sánchez-Ruiz, Gonzalo Colmenarejo
Version undefined posted 12 June 2024
Posted
Jun 12, 2024
10.26434/chemrxiv-2024-3ws9d
 
Category: Energy
,
Working Paper
, Title:

Simulating Solid-State Battery Cathode Manufacturing via Wet-Processing with Resolved Active Material Geometries

, Authors: Dennis Weitze, Franco Zanotto, Diana Zapata-Dominguez, Alejandro A. Franco
Version undefined posted 12 June 2024
Posted
Jun 12, 2024
10.26434/chemrxiv-2024-tqjmw
 
Category: Nanoscience
,
Working Paper
, Title:

Polyhydroxy Fullerene, Fullerol, Fullerenol or Polyoxy Fullerene? A Combined Experimental and Theoretical Interrogation

, Authors: Yue Xu, Martina Stella, Stefan Knecht, Fabijan Pavosevic, Vijay Krishna
Version undefined posted 12 June 2024
Posted
Jun 12, 2024
10.26434/chemrxiv-2024-f301n
 
Category: Materials Chemistry
,
Working Paper
, Title:

Exciton-Polaron in a quasi-one-dimensional chain of hexyl-diammonium-BiI5 octahedra

, Authors: Jyotishman Dasgupta, Dipin Tomar, Swapnil Deshpande, Shubam Gupta, Pabitra Nayak, Sudip Chakrabarty
Version undefined posted 12 June 2024
Posted
Jun 12, 2024
10.26434/chemrxiv-2024-12c67
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Machine learning assisted Raman spectroscopy to discern the markers associated with colistin Resistance

, Authors: Dimple Saikia, Cebajel Tanan, Dhananjaya G, Basavraj Hungund, Nilkamal Mahanta, Surya Pratap Singh
Version undefined posted 12 June 2024
Posted
Jun 12, 2024
10.26434/chemrxiv-2024-hwkks
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Computer-Aided Retrosynthesis for Greener and Optimal Total Synthesis of a Helicase-primase Inhibitor Active Pharmaceutical Ingredient

, Authors: Rodolfo Teixeira, Michael Andresini, Renzo Luisi, Brahim Benyahia
Version undefined posted 12 June 2024
Posted
Jun 12, 2024
10.26434/chemrxiv-2024-sq3xn
 
Category: Catalysis
,
Working Paper
, Title:

Molybdenum Sulfide Clusters as Molecular Co-Catalyst on Antimony Selenide Photocathodes for Photoelectrochemical Hydrogen Evolution

, Authors: Pardis Adams, Jan Bühler, Iva Walz, Thomas Moehl, Helena Roithmeyer, Olivier Blacque, Nicolò Comini, Trey Diulus, Roger Alberto, Sebastian Siol, Mirjana Dimitrievska, Zbynek Novotny, David Tilley
Version undefined posted 12 June 2024
Posted
Jun 12, 2024
10.26434/chemrxiv-2024-v4h15
 
Category: Materials Chemistry
,
Working Paper
, Title:

Photorheologic silicone composites with adaptive properties by utilizing light-degradable organosilica nanoparticles as fillers

, Authors: Florian Klodwig, Laura Finck, Nina Ehlert, Henning Menzel, Sebastian Polarz
Version undefined posted 12 June 2024
Posted
Jun 12, 2024
10.26434/chemrxiv-2024-fs2m8
 
Category: Catalysis
,
Working Paper
, Title:

Electrolytic Conversion of Nitro Compounds into Amines in a Membrane Reactor

, Authors: Arijit Singha Hazari, Marvin Frisch, Yunzhou Wen, Mia Stankovic, Curtis Berlinguette
Version undefined posted 12 June 2024
Posted
Jun 12, 2024
10.26434/chemrxiv-2024-1csjw
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Unraveling the impact of nuclear quantum effects on proton affinity using nuclear electronic orbital-density functional theory: A Comprehensive Benchmark Study

, Authors: Raza Ullah Khan, Ralf Tonner-Zech
Version undefined posted 12 June 2024
Posted
Jun 12, 2024
10.26434/chemrxiv-2024-v19rz
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Interpretable deep-learning pKa prediction for small molecule drugs via atomic sensitivity analysis

, Authors: Joseph DeCorte, Benjamin Brown, Jens Meiler
Version undefined posted 12 June 2024
Posted
Jun 12, 2024
10.26434/chemrxiv-2024-hr692
 
Category: Energy
,
Working Paper
, Title:

Bulk Heterojunction Organic Photoanodes for Enhanced Water Oxidation and Unassisted Solar Water Splitting

, Authors: Matyas Daboczi, Flurin Eisner, Joel Luke, Shi Wei Yuan, Noof Al Lawati, Jolanda Simone Müller, Ji-Seon Kim, Jenny Nelson, Salvador Eslava
Version undefined posted 12 June 2024
Posted
Jun 12, 2024
10.26434/chemrxiv-2024-vshsx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Rapid Quantification of Protein Secondary Structure Composition from a Single Unassigned 1D 13C NMR Spectrum

, Authors: Haote Li, Marcus Tuttle, Kurt Zilm, Victor Batista
Version undefined posted 12 June 2024
Posted
Jun 12, 2024
10.26434/chemrxiv-2024-qt9g4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Equimolar Cross-Coupling Using Reactive Coiled Coils for Stable Covalent Protein Assemblies

, Authors: Hironori Takeuchi, Elee Shimshoni, Satish Gandhesiri, Andrei Loas, Bradley L. Pentelute
Version undefined posted 12 June 2024
Posted
Jun 12, 2024
10.26434/chemrxiv-2024-0tzp1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Role of Kinetic Exchange and Coulomb Interaction in Bonding of Hydrogen Molecular Systems and Excited States

, Authors: Maciej Hendzel, Józef Spałek
Version undefined posted 12 June 2024
Posted
Jun 12, 2024
10.26434/chemrxiv-2024-h728x
 
Category: Organic Chemistry
,
Working Paper
, Title:

Catalytic Enantioselective Synthesis of Planar Chiral Pillar[5]arenes via Asymmetric Sonogashira Coupling

, Authors: Xiao-Hua Zhou, Xin Zhang, Yi-Ru Song, Xue Li, Lin-Tao Bao, Wei-Tao Xu, Xu-Qing Wang, Hai-Bo Yang, Wei Wang
Version undefined posted 12 June 2024
Posted
Jun 12, 2024
10.26434/chemrxiv-2024-kg4cp
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Quantitative Reactivity Models for Oxidative Addition to L2Pd(0): Additional Substrate Classes, Solvents, and Mechanistic Insights

, Authors: Jingru Lu, Holly Celuszak, Irina Paci, David Leitch
Version undefined posted 13 June 2024
Posted
Jun 13, 2024
10.26434/chemrxiv-2024-v3q40
 
Category: Organic Chemistry
,
Working Paper
, Title:

Interrogating Explicit Solvent Effects on the Mechanism and Site-Selectivity of Aryl Halide Oxidative Addition to L2Pd(0)

, Authors: Jingru Lu, Holly Celuszak, Irina Paci, David Leitch
Version undefined posted 13 June 2024
Posted
Jun 13, 2024
10.26434/chemrxiv-2024-zfjp6
 
Category: Nanoscience
,
Working Paper
, Title:

Data-driven analysis of text-mined seed-mediated growth AuNP syntheses

, Authors: Sanghoon Lee, Kevin Cruse, Samuel P. Gleason, A. Paul Alivisatos, Gerbrand Ceder, Anubhav Jain
Version undefined posted 13 June 2024
Posted
Jun 13, 2024
10.26434/chemrxiv-2024-ncjlp
 
Category: Nanoscience
,
Working Paper
, Title:

A Carrier-free Peptide Co-assembled System with Synergistic Antitumor Effect Combines Immunotherapy and Sonodynamic Therapy

, Authors: Weizhi Wang, Limin Zhang
Version undefined posted 13 June 2024
Posted
Jun 13, 2024
10.26434/chemrxiv-2024-6l0sh
 
Category: Materials Chemistry
,
Working Paper
, Title:

Tailoring the dynamics of DUT-5 nanocrystals: from rigid nanoparticles to flexible nanowires

, Authors: Ali Saad, Frédéric Gobeaux, Volodymyr Bon, Sergi Plana-Ruiz, Clémence Sicard, Mathieu Frégnaux, Sanchari Dasgupta, Subharanjan Biswas, Khaled Dassouki, Benoît Baptiste, Stefano Canossa, Stefan Kaskel, Nicolas Menguy, Nathalie Guillou, Nathalie STEUNOU
Version undefined posted 13 June 2024
Posted
Jun 13, 2024
10.26434/chemrxiv-2024-mn2rk
 
Category: Catalysis
,
Working Paper
, Title:

Beyond L-proline: Investigation of the properties of other natural amino acids in an organocatalytic warfarin synthesis

, Authors: Anna Wurz, Naomi Benson, Sierra Carr, Ketan Chamakura, Lizbeth Chirinos, Sydney Coll, Arhemy Franco-Gonzalez, Kayla Ivory, Hope Jankowski, Trinity Lamb, Shaya LeBauer, Grace McPherson, Thanh Nguyen, Jeimy Nolasco Guevara, Lily Parsad, Phuong Pham, Emma Piner, Kaci Richardson, Abdelhadi Bendjellal, Chelsea McRae, Robert Hughes
Version undefined posted 13 June 2024
Posted
Jun 13, 2024
10.26434/chemrxiv-2024-krf7h-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

The electronic spin state of diradicals obtained from the nuclear perspective: the strange case of Chichibabin radicals

, Authors: Gabriel Moise, Saleta Fernandez, Kit Joll, Mikhail Vaganov, Fatima Garcia, Christiane R. Timmel, Diego Pena, Arzhang Ardavan
Version undefined posted 13 June 2024
Posted
Jun 13, 2024
10.26434/chemrxiv-2024-mktsd
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Detailed Complementary Consistency: Wave Function Tells Particle How to Hop, Particle Tells Wave Function How to Collapse

, Authors: Lei Huang, Zhecun Shi, Linjun Wang
Version undefined posted 13 June 2024
Posted
Jun 13, 2024
10.26434/chemrxiv-2024-0r04j-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Virtual screening for ultra-small NIR emitter with only two isolated hexatomic rings

, Authors: Zuping Xiong, Jianyu Zhang, Lei Wang, Xiong Liu, Jing Zhi Sun, Haoke Zhang, Ben Zhong Tang
Version undefined posted 13 June 2024
Posted
Jun 13, 2024
10.26434/chemrxiv-2024-5p7h6
 
Category: Polymer Science
,
Working Paper
, Title:

Photoresponsive block copolymer nanostructures through implementation of arylazopyrazoles

, Authors: Katharina Ziegler, Lisa Schlichter, Yorick Post, André Gröschel, Bart Jan Ravoo
Version undefined posted 13 June 2024
Posted
Jun 13, 2024
10.26434/chemrxiv-2024-68h4g-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

StreaMD: the toolkit for high-throughput molecular dynamics simulations

, Authors: Aleksandra Ivanova, Olena Mokshyna, Pavel Polishchuk
Version undefined posted 13 June 2024
Posted
Jun 13, 2024
10.26434/chemrxiv-2024-2rjqz
 
Category: Organic Chemistry
,
Working Paper
, Title:

Red-shifted two-photon-sensitive phenanthridine photocages: synthesis and characterisation

, Authors: Célest Mordechai Attiach, Amit Kumar, Jonathan Daniel, Mireille Blanchard-Desce, Antoine Maruani, Peter I. Dalko
Version undefined posted 13 June 2024
Posted
Jun 13, 2024
10.26434/chemrxiv-2024-d7xbn
 
Category: Catalysis
,
Working Paper
, Title:

Potential-dependent polaron formation activates TiO2 for the hydrogen evolution reaction

, Authors: Tongwei Wu, Marko M. Melander, Xiaoxi Guo, Guangjie Zhang, Yanning Zhang, Zhiming Wang, Li Song, Zheng Liu, Jie Xiong, Karoliina Honkala
Version undefined posted 13 June 2024
Posted
Jun 13, 2024
10.26434/chemrxiv-2024-j7thd
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Model mechanism for lipid uptake by the human STARD2/PC-TP phosphatidylcholine transfer protein

, Authors: Reza Talandashti, Mahmoud Moqadam, Nathalie Reuter
Version undefined posted 13 June 2024
Posted
Jun 13, 2024
10.26434/chemrxiv-2024-x1mkt
 
Category: Catalysis
,
Working Paper
, Title:

C-H Functionalisation by Iron Ligand-to-Metal Charge Transfer in Water

, Authors: Jessica Stahl, Burkhard Koenig
Version undefined posted 13 June 2024
Posted
Jun 13, 2024
10.26434/chemrxiv-2024-qjjnv
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electrochemical Synthesis of Added Valuable Purine Alkaloid Metabolites from Caffeine Feedstock Employing a Structure Electro-Activity Relationship (SeAR) Approach

, Authors: Ridho Asra, Alan Jones
Version undefined posted 13 June 2024
Posted
Jun 13, 2024
10.26434/chemrxiv-2024-qv0gd
 
Category: Catalysis
,
Working Paper
, Title:

Automated Flow Synthesis of Artificial Heme Enzymes for Enantioselective Biocatalysis

, Authors: Giulio Fittolani, Dennis A. Kutateladze, Andrei Loas, Stephen L. Buchwald, Bradley L. Pentelute
Version undefined posted 13 June 2024
Posted
Jun 13, 2024
10.26434/chemrxiv-2024-k0wkb
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Composite Machine Learning Strategy for Natural Products Taxonomical Classification and Structural Insights

, Authors: Qisong Xu, Alan Tan, Liangfeng Guo, Yee Hwee Lim, Dillon Tay, Shi Jun Ang
Version undefined posted 13 June 2024
Posted
Jun 13, 2024
10.26434/chemrxiv-2024-27pm8
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective Decarboxylative C(sp3)-C(sp3) Cross-Coupling of Aliphatic Acids with gem-Borazirconocene Alkanes

, Authors: Jing Wang, Songlin Bai, Chao Yang, Xiangbing Qi
Version undefined posted 13 June 2024
Posted
Jun 13, 2024
10.26434/chemrxiv-2024-vpddp
 
Category: Materials Science
,
Working Paper
, Title:

Atomistic Phase Transition Mechanism of Zero-Strain Electrode Material: Transmission Electron Microscopy Investigation of Li4Ti5O12 Spinel Lattice Upon Lithiation

, Authors: Mitsunori Kitta, Noboru Taguchi, Hiroyuki Ozaki, Tetsu Kiyobayashi
Version undefined posted 13 June 2024
Posted
Jun 13, 2024
10.26434/chemrxiv-2024-p3vhn
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Microfluidic platform for screening the activity of immobilized photocatalysts for degradation of organic water pollutants

, Authors: Anca Roibu, Razvan Udroiu, Alexandru Dinu, Luminita Andronic
Version undefined posted 13 June 2024
Posted
Jun 13, 2024
10.26434/chemrxiv-2024-dd752
 
Category: Organic Chemistry
,
Working Paper
, Title:

Regioselectivity of the Claisen rearrangement of meta- and para-substituted allyl aryl ethers

, Authors: William Thomas Möller, Svava Dögg Hreinsdóttir, Luis Antonio Arana, Benjamín Ragnar Sveinbjörnsson
Version undefined posted 13 June 2024
Posted
Jun 13, 2024
10.26434/chemrxiv-2024-5rkxz
 
Category: Materials Chemistry
,
Working Paper
, Title:

Thermoreversible Attachement of Polymers to Magnetic Core-Shell Nanoparticles

, Authors: Valentin Hagemann, Laura Finck, Felix Klempt, Irene Morales, Patrick Evers, Florian Nürnberger, Nina Ehlert, Philipp Junker, Henning Menzel, Sebastian Polarz
Version undefined posted 14 June 2024
Posted
Jun 14, 2024
10.26434/chemrxiv-2024-jb0hz
 
Category: Nanoscience
,
Working Paper
, Title:

Chaperone-derived Cu(I)-binding peptide nanofibers disrupt copper homeostasis in cancer cells

, Authors: Jeena M. Thekkeyil, Julian Link, Jian Zhang, Iain Harley, Petri Turunen, Robert Graf, Manfred Wagner, Luis Andre Baptista, Hendrik R. A. Jonker, Liyang Cui, Ingo Lieberwirth, Katharina Landfester, Jianghong Rao, David Ng, Tanja Weil
Version undefined posted 14 June 2024
Posted
Jun 14, 2024
10.26434/chemrxiv-2024-v04mz-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

AutoDesigner - Core Design, a De Novo Design Algorithm for Chemical Scaffolds: Application to the Design and Synthesis of Novel Selective Wee1 Inhibitors

, Authors: Pieter Bos, Fabio Ranalli, Emelie Flood, Shawn Watts, Daigo Inoyama, Jennifer Knight, Anthony Clark, Andrew Placzeck, Jiashi Wang, Aleksey Gerasyuto, Sarah Silvergleid, Wu Yin, Shaoxian Sun, Robert Abel, Sathesh Bhat
Version undefined posted 14 June 2024
Posted
Jun 14, 2024
10.26434/chemrxiv-2024-nxrg6-v2
 
Category: Catalysis
,
Working Paper
, Title:

Cooperative Effects Associated with High Electrolyte Concentrations in Driving the Conversion of CO2 to C2H4 on Copper

, Authors: Shaoyang Lin, Yuval Fishler, Soonho Kwon, Annette E. Böhme, Weixuan Nie, Matthias H. Richter, Moon Young Yang, Jesse E. Matthews, Zachery W. B. Iton, Brian C. Lee, Thomas F. Jaramillo, Harry A. Atwater, William A. Goddard III, Wilson A. Smith, Kimberly A. See
Version undefined posted 14 June 2024
Posted
Jun 14, 2024
10.26434/chemrxiv-2024-03mmk
 
Category: Physical Chemistry
,
Working Paper
, Title:

The Electrochemical Peroxydisulfate-Oxalate Autocatalytic Reaction

, Authors: Jordyn Janusz, Joshua Beeler, Seyyedamirhossein Hosseini, Mayank Tanwar, Rui Zeng, Hongsen Wang, Héctor Abruña, Matthew Neurock, Henry White
Version undefined posted 14 June 2024
Posted
Jun 14, 2024
10.26434/chemrxiv-2024-3149c-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Isolation, Total Synthesis and the Structure Determination of the Antifungal Macrocyclic Depsipeptide, Tetraselide

, Authors: Hiroki Nakahara, Goh Sennari, Haruki Azami, Hayama Tsutsumi, Yoshihiko Noguchi, Yoshihiro Watanabe, Yuki Inahashi, Masato Iwatsuki, Tomoyasu Hirose, Toshiaki Sunazuka
Version undefined posted 14 June 2024
Posted
Jun 14, 2024
10.26434/chemrxiv-2024-3t2rz-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Inversion of Circularly Polarized Luminescence in Phenylethynyl-substituted Binaphthol Derivatives

, Authors: Ayumi Imayoshi, Shinya Fujio, Yuuki Nagaya, Misato Sakai, Atsushi Terazawa, Misa Sakura, Keita Okada, Takahiro Kimoto, Tadashi Mori, Yoshitane Imai, Masahiko Hada, Kazunori Tsubaki
Version undefined posted 14 June 2024
Posted
Jun 14, 2024
10.26434/chemrxiv-2024-3xz4v
 
Category: Energy
,
Working Paper
, Title:

Converting a Low-Cost Industrial Polymer into Organic Cathodes for Practical Aqueous Zinc-Ion Batteries

, Authors: Nanduni Gamage, Yanlin Shi, Chanaka Mudugamuwa, Jesus Santos Pena, David Lewis, Justin Chalker, Zhongfan Jia
Version undefined posted 14 June 2024
Posted
Jun 14, 2024
10.26434/chemrxiv-2024-n709j
 
Category: Catalysis
,
Working Paper
, Title:

Bimodality in super-oxidizing and -reducing behavior of Indigo: Dramatic expansion of the redox window by two-electron redox processes

, Authors: Debashis Adhikari, Monojit Roy, Shyamali Maji, Vikramjeet Singh, Dhananjay Dey
Version undefined posted 14 June 2024
Posted
Jun 14, 2024
10.26434/chemrxiv-2024-w2pcc
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective Synthesis of Alkyl Fluorides via Biocatalytic Reduction

, Authors: Helen Allan, Yu Wang, Bethan Winterson, Alexandra King, Abil Aliev, Rachel Szpara, Victor Laserna, Charlotte Coomber, John Ward, Jack Jeffries, Helen Hailes, Tom Sheppard
Version undefined posted 14 June 2024
Posted
Jun 14, 2024
10.26434/chemrxiv-2024-qbncm
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

metallicious: Automated force-field parametrization of covalently bound metals for supramolecular structures

, Authors: Tomasz K. Piskorz, Bernadette Lee, Shaoqi Zhan, Fernanda Duarte
Version undefined posted 14 June 2024
Posted
Jun 14, 2024
10.26434/chemrxiv-2024-383j5
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

DNA-based AND logic gate as a molecular precision tool: selective recognition of protein pairs in lipid nanodiscs and subsequent binding of gold nanorods

, Authors: Sayantan De, Michelle Hechler, Mingpan Cheng, Helene Giesler, Sven Brandau, Barbara Saccà, Sebastian Schlücker
Version undefined posted 14 June 2024
Posted
Jun 14, 2024
10.26434/chemrxiv-2024-dv0pj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Rational design of high-entropy alloy nanoparticle catalysts through high-throughput composition space screening

, Authors: Yiran Cheng, Liang Cao
Version undefined posted 14 June 2024
Posted
Jun 14, 2024
10.26434/chemrxiv-2024-m3s9j
 
Category: Materials Chemistry
,
Working Paper
, Title:

Electrically-polarized nanoscale surfaces generate reactive oxygenated and chlorinated species for deactivation of microorganisms

, Authors: Punit Kohli, Annie Y. Vargas-Lizarazo, M. Aswad Ali, Nehal A. Mazumder, Gitanjali M. Kohli, Miroslava Zaborska, Tyler Sons, Michelle Garnett, Ishani Senanayake, Boyd Goodson, José Vargas-Muñiz, Amber Pond, Philip J. Jensik, Michael E. Olson, Scott D. Hamilton-Brehm
Version undefined posted 14 June 2024
Posted
Jun 14, 2024
10.26434/chemrxiv-2024-4p9dq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Analysis of variants of non-adiabatic ring polymer molecular dynamics for calculating excited state dynamics

, Authors: Ziying Cao, Joshua Kretchmer
Version undefined posted 14 June 2024
Posted
Jun 14, 2024
10.26434/chemrxiv-2024-2xp0x
 
Category: Organic Chemistry
,
Working Paper
, Title:

Functionalization of Pyridines at Remote Synthetic Landscapes via Undirected Metalation and Capture

, Authors: Han-Hsiang Hsu, Cheng-Chun Chen, Seokmin Kang, Md Raja Sk, Andy Thomas
Version undefined posted 14 June 2024
Posted
Jun 14, 2024
10.26434/chemrxiv-2024-g6nk9
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Expanding Access to Previously Inaccessible 5-Membered N-Heteroarynes

, Authors: Roman Belli, Jenna Humke, Sanu Pullarat, Erin Plasek, Sallu Kargbo, Courtney Roberts
Version undefined posted 14 June 2024
Posted
Jun 14, 2024
10.26434/chemrxiv-2024-p68lm
 
Category: Organic Chemistry
,
Working Paper
, Title:

A BN-Benzvalene

, Authors: Tomoya Ozaki, Sierra Bentley, Nina Rybansky, Bo Li, Shih-Yuan Liu
Version undefined posted 14 June 2024
Posted
Jun 14, 2024
10.26434/chemrxiv-2024-qmsll
 
Category: Organic Chemistry
,
Working Paper
, Title:

Iodine-Catalyzed Carbonyl-Alkyne Metathesis Reactions

, Authors: Thiemo Arndt, Martin Breugst
Version undefined posted 14 June 2024
Posted
Jun 14, 2024
10.26434/chemrxiv-2024-4l3t8
 
Category: Catalysis
,
Working Paper
, Title:

An Engineered Aminotransferase for the Synthesis of a Key Chiral Intermediate of Lenacapavir

, Authors: Nicholas Turner, Grayson Ford, Amy Hutton, Fei Zhao, William Finnigan, Georgia Harris, Ian Rowles, Anthony Green
Version undefined posted 14 June 2024
Posted
Jun 14, 2024
10.26434/chemrxiv-2024-nxd14
 
Category: Energy
,
Review
, Title:

RECENT PROGRESS ON THE DIRECT CONVERSION OF METHANE TO METHANOL

, Authors: Godwin Edor
Version undefined posted 14 June 2024
Posted
Jun 14, 2024
10.26434/chemrxiv-2024-xc3sd
 
Category: Energy
,
Review
, Title:

Assessment of Available Energy Resources in Louisiana, United States for Sustainable Energy Mix Design

, Authors: Godwin Edor
Version undefined posted 14 June 2024
Posted
Jun 14, 2024
10.26434/chemrxiv-2024-8lbsl-v2
 
Category: Energy
,
Working Paper
, Title:

Using resistor network models to predict the transport properties of solid-state battery composites

, Authors: Lukas Ketter, Niklas Greb, Tim Bernges, Wolfgang Zeier
Version undefined posted 14 June 2024
Posted
Jun 14, 2024
10.26434/chemrxiv-2024-zm8kx-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Comprehensive Screening of Conditions for Block Copolymer Nanoaggregate Formation via Automated DLS

, Authors: Lakshani Weerarathna, Oliver Weismantel, Tanja Junkers
Version undefined posted 14 June 2024
Posted
Jun 14, 2024
10.26434/chemrxiv-2024-x2jl2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

HSQCid: A Powerful Tool for Paving the Way to High-throughput Structural Dereplication of Natural Products Based on Fast NMR Experiments

, Authors: Bin Yuan, Chen Zhang, Chaoqun Ji, Gefeng Liu, Xiaoyi Li, Shanshan Gong, Xiangsheng Huang, Aijin Shen, Xiaonong Li, Yanfang Liu
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-n767c
 
Category: Nanoscience
,
Working Paper
, Title:

Chemically Driven Self-Division in Protocells Models.

, Authors: Pablo Zambrano, Xiaoyao Chen, Christine Kriebisch, Brigitte Kriebisch, Oleksii Zozulia, Job Boekhoven
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-sxv4k-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Microfluidic platform integrating Caco-2 spheroids-on-chip for real-time investigation of intestinal epithelial interaction with bacterial extracellular vesicles

, Authors: Silvia Tea Calzuola, Debora Pinamonti, Francesco Rizzotto, Jeanne Malet-Villemagne, Céline Henry, Christine Péchaux, Jean-Baptiste Blondé, Emmanuel Roy, Marisa Manzano, Goran Lakisic, Sandrine Truchet, Jasmina Vidic
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-jf41x
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accelerating Density Matrix Embedding with Stochastic Density Fitting Theory – An Application to Hydrogen Bonded Clusters

, Authors: Yi Sun
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-0cb84-v8
 
Category: Energy
,
Working Paper
, Title:

Revealing the limits of energy recovery in forward-bias bipolar membranes

, Authors: Justin Bui, Eric Lees, Andrew Liu, Wei Lun Toh, Priyamvada Goyal, Francisco Javier Galang, Yogesh Surendranath, Alexis Bell, Adam Weber
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-g418f
 
Category: Catalysis
,
Working Paper
, Title:

Magneto-electrochemical ammonia synthesis: Boosting nitrite reduction activity by the optimized magnetic field induced in spin polarized system

, Authors: Ashadul Adalder, Koushik Mitra, Narad Barman, Ranjit Thapa, Sourav Bhowmick, Uttam Kumar Ghorai
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-v8chs
 
Category: Materials Chemistry
,
Working Paper
, Title:

Large Language Models for Inorganic Synthesis Predictions

, Authors: Seongmin Kim, Yousung Jung, Joshua Schrier
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-9bmfj-v3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

The paradoxical behavior of rough colloids at fluid interfaces

, Authors: Md Anisur Rahman, Peter Beltramo
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-mkltl-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

How Molecular Orientation Affects the Static Permittivity Profile of the Polar and Nonpolar Liquid-Liquid Interface

, Authors: ZHU LIU
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-tdrgl-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Enabling ionic transport in Li3AlP2 the roles of defects and disorder

, Authors: Ji Hu, Alexander G. Squires, Jedrzej Kondek, Michael J. Johnson, Arthur B. Youd, Pooja Vadhva, Partha Paul, Philip J. Withers, Marco Di Michiel, Dean S. Keeble, Michael Ryan Hansen, David O. Scanlon, Alexander J.E. Rettie
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-3s0kh-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Nanoconfinement of Myoglobin and Green Fluorescent Protein in Metal-Organic Frameworks (MOFs): A Molecular Dynamics Study

, Authors: Oishika Jash, Sundaram Balasubramanian
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-c8x0p-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Oxide’s Acidity Prediction in Smith Scale Using a Simple Linear Model

, Authors: Wen Xing, Yngve Larring, Kai Bao
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-kq9wl-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

High-speed Ball Milling Enables an Ultra-fast Wittig Olefination Under Ambient and Solvent-free Conditions Without Ylide Pre-formation

, Authors: Johanna Templ, Michael Schnürch
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-wpz3z-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

On the Interplay Between Force, Temperature, and Electric Fields in the Rupture Process of Mechanophores

, Authors: Tarek Scheele, Tim Neudecker
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-mr7bz
 
Category: Physical Chemistry
,
Working Paper
, Title:

Chemical Networks from Scratch with Reaction Prediction and Kinetics-Guided Exploration

, Authors: Michael Woulfe, Brett Savoie
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-v15kp
 
Category: Physical Chemistry
,
Working Paper
, Title:

Factors Controlling Cage Escape Yields of Closed and Open Shell Metal Complexes in Bimolecular Photoinduced Electron Transfer

, Authors: Alexia Ripak, Ana Karem Vega Salgado, Danillo Valverde, Silvia Cristofaro, Alban de Gary, Yoann Olivier, Benjamin Elias, Ludovic Troian-Gautier
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-6p5xd
 
Category: Energy
,
Working Paper
, Title:

From cell to atomic level：Understanding the Degradation in 99% Coulombic Efficiency and 450 Wh kg⁻¹ Anode-Free Pouch Cells

, Authors: Lei Liu, yuxuan Xiang, Jianhui Wang
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-pzdws
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Bidentate Phosphine Ligand Impacts on Previously Inaccessible 5-Membered N-Heteroaryne Formation and Functionalization

, Authors: Erin Plasek, Roman Belli, Douglas Kavaguti, Courtney Roberts
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-4rz2q
 
Category: Materials Chemistry
,
Working Paper
, Title:

Structure-reactivity relationships in a small library of imine-type dynamic covalent materials: Determination of rate and equilibrium constants enables model prediction and validation of a unique mechanical softening in dynamic hydrogels

, Authors: Francis Luke Culliford Morgan, Ivo Anton Octave Beeren, Jurica Bauer, Lorenzo Moroni, Matthew Brandon Baker
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-1bwbj
 
Category: Energy
,
Working Paper
, Title:

Direct air capture of CO2 in a hybrid electrochemical flow cell

, Authors: Xinyu Jin, Shijian Jin, Lu Li, Roy Gordon, Pan Wang, Michael Aziz, Yunlong Ji
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-4zprx
 
Category: Catalysis
,
Working Paper
, Title:

Electrochemical Heteroarylation and Amidation of Alkanes using Activated Glassy Carbon Electrodes without Mediators

, Authors: Loris Laze, Jose C. Gonzalez-Gomez, Irene Bosque
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-qj60t
 
Category: Organic Chemistry
,
Working Paper
, Title:

Counterion Exchange Enhances the Brightness and Photostability of a Fluorous Cyanine Dye

, Authors: Helen Lin, Irene Lim, Ellen Sletten
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-3rvk6
 
Category: Energy
,
Working Paper
, Title:

Modeling and Experimental Demonstrations Reveal Ragone Framework for Salt Hydrate Thermochemical Energy Storage

, Authors: Bryan Kinzer, Durga Ghosh, Declan Crowley, Arijit Jarkar, Rohini Bala Chandran
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-ts2nq
 
Category: Catalysis
,
Working Paper
, Title:

Multifunctional Chiral Silanol Ligands for Enantioselective Catalysis

, Authors: Yun-Pu Chang, Kevin Blanco-Herrero, Turki Alturaifi, James Fettinger, Peng Liu, Annaliese Franz
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-k295n
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Pristine and Aged Microplastics Can Nucleate Ice Through Immersion Freezing

, Authors: Heidi Busse, Devaka Ariyasena, Jessica Orris, Miriam Freedman
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-86g6r
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Versatile Method for Site-Specific Chemical Installation of Aromatic Posttranslational Modification Analogs into Proteins

, Authors: Xiaoxi Lin, Shaswati Mandal, Raj V. Nithun, Rajasekhar Kolla, Bouchra Bouri, Hilal A. Lashuel, Muhammad Jbara
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-v46r0
 
Category: Physical Chemistry
,
Working Paper
, Title:

Excited-state Hund’s Rule Violations in Bridged [10]- and [14]Annulene Perimeters

, Authors: J. Terence Blaskovits, Clemence Corminboeuf, Marc H. Garner
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-dt7fg
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Demystifying hydridic hydrogen bonds using energy decomposition analysis

, Authors: David W. Roberts, Yuezhi Mao
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-c9qmw
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Accessing the Low-polar Molecular Composition of Boreal and Arctic Peat Burning Organic Aerosol via Thermal Analysis and Ultrahigh-Resolution Mass Spectrometry: Structural Motifs and Their Formation

, Authors: Eric Schneider, Anika Neumann, Martha Chacón-Patiño, Markus Somero, Meri Ruppel, Mika Ihalainen, Kajar Köster, Olli Sippula, Hendryk Czech, Christopher Paul Rüger, Ralf Zimmermann
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-k8ld5
 
Category: Catalysis
,
Working Paper
, Title:

The Significant Differences in Solvation Thermodynamics of C1-C3 Oxygenates in Hydrophilic versus Hydrophobic Pores of a Hydrophilic Ti-FAU Zeolite Model

, Authors: Xiuting Chen, Rachel Getman
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-c7x2b
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Machine Learning-Guided Space-filling Designs for High Throughput Liquid Formulations Development

, Authors: Aniket Chitre, David Woods, Alexei Lapkin
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-18rgd
 
Category: Catalysis
,
Working Paper
, Title:

Mechanochemical ATRP: an asset for the bulk copolymerization of solid and liquid monomers

, Authors: Xavier Bantreil, Julien Pinaud, sylvain Caillol, Patrick Lacroix-Desmazes, Frédéric Lamaty, Joao Tanepau
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-b8m32
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Modular Open-access and Open-source julia language Toolbox for Processing of HRMS Data: jHRMSToolBox

, Authors: Denice van Herwerden, Etienne Kant, Miranda Jackson, Chloe Fender, Manuel Garcia-Jaramillo, Jake O'Brien, Kevin Thomas, Saer Samanipour
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-b713v-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Non-Linear Damage Response to Voltage Revealed by Operando X-ray Tomography in Polycrystalline NMC811

, Authors: Huw Parks, Matthew Jones, Aaron Wade, Alice Llewellyn, Chun Tan, Hamish Reid, Ralf Zieche, Thomas Heenan, Shashidhara Marathe, Christoph Rau, Paul Shearing, Rhodri Jervis
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-npkvm-v3
 
Category: Catalysis
,
Working Paper
, Title:

Binuclear gold phosphine complexes as single-source precursors for CO oxidation catalysts: insights into the formation of surface-stabilized Au particles

, Authors: Fabian Rang, Tim Delrieux, Florian Maurer, Franziska Flecken, Jan-Dierk Grunwaldt, Schirin Hanf
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2024-0vzrw-v2
 
Category: Catalysis
,
Working Paper
, Title:

Unhindered Biplane-Shaped N-Heterocyclic Carbenes as Powerful Ligands in Challenging Ru-Catalysed Olefin Metathesis of Sterically-Crowded Substrates

, Authors: Paweł Krzesiński, Chiara Dinoi, Iker Del Rosal, Laure Vendier, Pavel Kumandin, Stéphanie Bastin, Vincent César, Anna Kajetanowicz, Karol Grela
Version undefined posted 17 June 2024
Posted
Jun 17, 2024
10.26434/chemrxiv-2023-b4btj-v2
 
Category: Materials Science
,
Review
, Title:

Can R2BX4/ABX3 Heterostructures Harmonise Stability and Efficiency in Perovskite Photovoltaics? A Minireview

, Authors: Muhammad Sohail Abbas, Rashid Ahmad
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2023-ggg7t-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Flat-bottom Elastic Network Model for Generating Improved Plausible Reaction Paths

, Authors: Shin-ichi Koda, Shinji Saito
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2024-h15dh
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Chemical and Redox Non-Innocence in Low‐Valent Molybdenum β-Diketonate Complexes: Novel Pathways for CO2 and CS2 Activation

, Authors: Fabio Masero, Victor Mougel
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2024-8kkgv
 
Category: Organic Chemistry
,
Working Paper
, Title:

Manganese-Catalyzed Cycloalkene Ring Expansion Synthesis of Azaheterocycles

, Authors: Zhixin Wang, Hanxiao Xu, Xuanzhen Han, Shuaixin Fan, Jin Zhu
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2024-sfchs
 
Category: Physical Chemistry
,
Working Paper
, Title:

Room-Temperature Solution Fluorescence Excitation Correlation Spectroscopy

, Authors: Yusuke Yoneda, Hikaru Kuramochi
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2024-rcj48
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Versatile Molecular Editing via Multimodal and Group-optimized Generative Learning

, Authors: Xiaohan Lin, Yijie Xia, Yupeng Huang, Shuo Liu, Jun Zhang, Yi Qin Gao
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2023-j2n6l-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Deep Supramolecular Language Processing for Co-crystal Prediction

, Authors: Rebecca Birolo, Rıza Özçelik, Andrea Aramini, Roberto Gobetto, Michele Remo Chierotti, Francesca Grisoni
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2024-vgvhk-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Effects of Substituted Triarylphosphine Ligands on Electron Transfer in [(p-cymene)Ru] Complexes

, Authors: Anthony Micci, Julia Fumo, Robert Pike, Davide Lionetti
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2024-kq40n-v2
 
Category: Catalysis
,
Working Paper
, Title:

Modifications of substituents on the chelating oxygen atom in stereoretentive Hoveyda-Grubbs-type complexes and their influence on catalytic properties

, Authors: Maria Matveeva, Bartosz Trzaskowski, Anna Kajetanowicz
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2024-gffb8
 
Category: Analytical Chemistry
,
Working Paper
, Title:

One-step dispersive solid phase extraction (dSPE) and protein precipitation to streamline high-throughput reversed-phase metabolic phenotyping of blood samples

, Authors: Mark David, Elena Chekmeneva, María Gómez-Romero, Stephane Camuzeaux, Benjamin Cooper, Ada Yuen, Ravi Mehta, Shiranee Sriskandan, Miguel Reis Ferreira, Olivier Cloarec, Caroline Sands, Goncalo Correia, Zoltan Takats, Matthew Lewis
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2024-fm1cl
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Simple N-Heterocyclic Carbene for the Catalytic Up-conversion of Aldehydes into Stoichiometric Super Electron Donors

, Authors: Nadhrata Assani, Ludivine Delfau, Preslav Smits, Sébastien Redon, Youssef Kabri, Eder Tomás-Mendivil, Patrice Vanelle, David Martin, Julie Broggi
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2024-hzmvv
 
Category: Physical Chemistry
,
Working Paper
, Title:

Single-Molecule Mechanoresistivity by Intermetallic Bonding

, Authors: Amit Sil, Chiara Spano, Yahia Chelli, Simon Higgins, Sara Sangtarash, Gianluca Piccinini, Mariagrazia Graziano, Richard Nichols, Hatef Sadeghi, Andrea Vezzoli
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2024-x1rr1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Enhancing Resource Recovery through Electro-Assisted Regeneration of an Ammonia-Selective Cation Exchange Resin

, Authors: Edward Apraku, Chloe Marie Laguna, Robert Matthew Wood, Neha Sharma, Hang Dong, William Tarpeh
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2024-kl45n
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ion-Pair Proximity in Cyclic Voltammetry and DFT studies of Aqueous Transition-Metal-Substituted Polyoxotungstates

, Authors: Jake Thompson, Fiona Todman, Mark Symes, Laia Vilà-Nadal
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2024-kfdkg
 
Category: Nanoscience
,
Working Paper
, Title:

Spatially precise light-activated dedoping in wafer-scale MoS2 films

, Authors: Debjit Ghoshal, Goutam Paul, Srikrishna Sagar, Cole Shank, Lauren Hurley, Nina Hooper, Jeiwan Tan, Kory Burns, Jordan A. Hachtel, Andrew J. Ferguson, Jeffrey L. Blackburn, Jao van de Lagemaat, Elisa M. Miller
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2024-9q1bz
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Energy exchange between Nd3+ and Er3+ centers within molecular complexes

, Authors: Diamantoula Maniaki, Annika Sickinger, Leoní A. Barrios, David Aguilá, Olivier Roubeau, Yannick Guyot, François Riobé, Olivier Maury, Laura Abad Galán, Guillem Aromi
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2024-p6r6d
 
Category: Physical Chemistry
,
Working Paper
, Title:

Molecular picture of electric double layers with weakly adsorbed water

, Authors: Mei Jia, Junyi Wang, Qixiang Liu, Xiaohui Yang, Chao Zhang
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2024-bs1rr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

FlavorMiner: A Machine Learning Platform for Extracting Molecular Flavor Profiles from Structural Data

, Authors: Fabio Herrera-Rocha, Miguel Fernández-Niño, Jorge Duitama, Mónica P. Cala, María José Chica, Ludger A. Wessjohann, Mehdi D. Davari, Andrés Fernando González Barrios
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2024-821xm
 
Category: Materials Science
,
Review
, Title:

Self-Driving Laboratories for Chemistry and Materials Science

, Authors: Gary Tom, Stefan P. Schmid, Sterling G. Baird, Yang Cao, Kourosh Darvish, Han Hao, Stanley Lo, Sergio Pablo-García, Ella M. Rajaonson, Marta Skreta, Naruki Yoshikawa, Samantha Corapi, Gun Deniz Akkoc, Felix Strieth-Kalthoff, Martin Seifrid, Alán Aspuru-Guzik
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2024-rj946-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Single-Shot Technique for Measuring Broadband Two-Photon Absorption Spectra in Solution

, Authors: Prasenjit Srivastava, Christopher G. Elles
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2024-lw7r2-v2
 
Category: Catalysis
,
Working Paper
, Title:

Biocatalytic N-Halogenation Enabled by Vanadium-Dependent Haloperoxidases

, Authors: Manik Sharma, Zoe E. Patton, Carlie R. Shoemaker, John Bacsa, Kyle F. Biegasiewicz
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2024-1jpzc
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Head Group Dependence and Kinetic Bottlenecks of Gas- phase Thermal PFAS Destruction

, Authors: Jens Blotevogel, Justin Joyce, Olivia Hill, Anthony Rappe
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2024-22skh
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Bibliometric Analysis from Colombia's Coffee Region Natural Products derived from plants: Insights from the Literature

, Authors: Johny R. Rodríguez-Pérez, Héctor F. Cortés-Hernández, Hoover A. Valencia-Sanchez, Oscar M. Mosquera-Martinez, José L. Medina-Franco
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2024-g5k2g
 
Category: Physical Chemistry
,
Working Paper
, Title:

Accuracy of Discrete-Continuum Solvation Model for Cations: A Benchmark Study

, Authors: Bailey Hanson, Madelyn Smith, Pengfei Li
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2024-v1mpr
 
Category: Catalysis
,
Working Paper
, Title:

Machine Learning Enables a Top-Down Approach to Mechanistic Elucidation

, Authors: Isaiah Betinol, Yutao Kuang, Junshan Lai, Christopher Yousofi, Jolene Reid
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2024-q17mn
 
Category: Polymer Science
,
Working Paper
, Title:

Autonomous Size-Targeting for Block Copolymer Nanoparticles

, Authors: Oliver Weismantel, Lakshani Weerarathna, Tanja Junkers
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2024-2s98x
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Automated Adaptive Absolute Binding Free Energy Calculations

, Authors: Finlay Clark, Graeme Robb, Daniel Cole, Julien Michel
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2024-3ft7f
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Near-quantitative Removal of Oxalate and Terephthalate from Water by Precipitation with a Rigid Bis-amidinium Compound

, Authors: Rosemary Goodwin, Phonlakrit Muang-Non, Nikki Tzioumis, Kate Jolliffe, Nicholas White
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2024-6nlx1
 
Category: Catalysis
,
Working Paper
, Title:

Hydrogenolysis of haloboranes: from synthesis of hydroboranes to formal hydroboration reactions

, Authors: Guilhem Zwart, Alexis Mifleur, Gabriel Durin, Emmanuel Nicolas, Thibault Cantat
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2024-4v6jb-v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

pH drives electron density fluctuations that enhance electric field-induced liquid flow

, Authors: Saranya Pullanchery, Sergey Kulik, Tereza Schönfeldová, Colin Egan, Giuseppe Cassone, Ali Hassanali, Sylvie Roke
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2023-mx4m7-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Burner system for solid sample flame emission spectroscopy

, Authors: Adam Bernicky, Boyd Davis, Hans-Peter Loock
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2024-jjj4n
 
Category: Materials Science
,
Working Paper
, Title:

Natural size variation amongst protocells leads to survival and growth under hypoosmotic conditions

, Authors: Lauren Lowe, Natasha Kaushik, Anna Wang
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2024-4sv5h
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Mineralogical Analysis of Solid Sample Flame Emission Spectra by Machine Learning

, Authors: Adam Bernicky, Boyd Davis, Milen Kadiyski, Hans-Peter Loock
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2024-8kqnq
 
Category: Polymer Science
,
Working Paper
, Title:

Thermochromic Circularly Polarized Luminescence via Chiral AIEgen-loaded Microcapsules for Adaptive Camouflage and Security

, Authors: Shusheng Chen, Dan Liu, Yue Zhang, Zufan Chen, Dongjian Zhang, Tianhao Wu, Xing Feng, Zijie Qiu, Guobin Yi, Zheng Zhao, Ben Zhong Tang
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2024-z1xfj
 
Category: Organic Chemistry
,
Working Paper
, Title:

Applying Metallo-Organic Ligand Design Principles to the Stereoselective Synthesis of a Peptide-Based Pd2L4X4 Cage

, Authors: Dominic F. Brightwell, Kushal Samanta, Jimmy Muldoon, Patricia C. Fleming, Yannick Ortin, Lina Mardiana, Paul G. Waddell, Michael J. Hall, Ewan R. Clark, Felipe Fantuzzi, Aniello Palma
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2024-wv36k
 
Category: Energy
,
Working Paper
, Title:

High power density redox-mediated Shewanella microbial flow fuel cells

, Authors: Leyuan Zhang, Yucheng Zhang, Yang Liu, Sibo Wang, Calvin K. Lee, Yu Huang, Xiangfeng Duan
Version undefined posted 18 June 2024
Posted
Jun 18, 2024
10.26434/chemrxiv-2024-fdn3n
 
Category: Catalysis
,
Working Paper
, Title:

A deamination-driven biocatalytic cascade for the synthesis of ribose-1-phosphate

, Authors: Jonas Motter, Sarah Westarp, Jonas Barsig, Christina Betz, Amin Dagane, Felix Kaspar, Lena Neumair, Sebastian Kemper, Peter Neubauer, Anke Kurreck
Version undefined posted 19 June 2024
Posted
Jun 19, 2024
10.26434/chemrxiv-2024-9h3q9
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A computational study of possible mechanisms of singlet oxygen generation in miniSOG photoactive protein

, Authors: Goran Giudetti, Anastasia R. Blinova, Bella L. Grigorenko, Anna I. Krylov
Version undefined posted 19 June 2024
Posted
Jun 19, 2024
10.26434/chemrxiv-2024-vz6cr-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Investigation of the non-radiative photo-processes of unnatural DNA base: 7-(2-thienyl)-imidazo[4,5-b]pyridine (Ds) - A computational study

, Authors: Paulami Ghosh
Version undefined posted 19 June 2024
Posted
Jun 19, 2024
10.26434/chemrxiv-2024-t5m4d-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Copper-Catalyzed Disruption of a Cascade Reaction: Synthesis of γ-Ketoamides from Nitrones and Ynamides

, Authors: Abdullah Alshreimi, Esther Shim, Donald Wink, Laura Anderson
Version undefined posted 19 June 2024
Posted
Jun 19, 2024
10.26434/chemrxiv-2024-6l2r1-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Review
, Title:

Non-fertilizer uses of phosphorus

, Authors: Willem Schipper
Version undefined posted 19 June 2024
Posted
Jun 19, 2024
10.26434/chemrxiv-2024-8kw51-v2
 
Category: Materials Science
,
Working Paper
, Title:

Germanium Distributions in Zeolites Derived from Neural Network Potentials.

, Authors: Indranil Saha, Andreas Erlebach, Petr Nachtigall, Christopher J. Heard, Lukáš Grajciar
Version undefined posted 19 June 2024
Posted
Jun 19, 2024
10.26434/chemrxiv-2024-qp5bb
 
Category: Energy
,
Working Paper
, Title:

Rethinking Oxygen Redox: Does Oxygen Dimerisation Occur without Oxidation in Li2NiO3?

, Authors: Matthew J. W. Ogley, Ashok S. Menon, Beth J. Johnston, Gaurav Pandey, Innes McClelland, Xiaoqun Shi, Stefano Agrestini, Veronica Celorrio, Gabriel E. Pérez, Samuel G. Booth, Jordi Cabana, Serena A. Cussen, Louis F. J. Piper
Version undefined posted 19 June 2024
Posted
Jun 19, 2024
10.26434/chemrxiv-2024-f11mm
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Eco-Friendly Synthesis of Aluminium Nanoparticles from Rice Straw Extract: A Novel Approach to Combat Antimicrobial Resistance in Staphylococcus aureus and Escherichia coli

, Authors: Mathew Gideon, Nathan Aliyu Dikko
Version undefined posted 19 June 2024
Posted
Jun 19, 2024
10.26434/chemrxiv-2024-07bbb
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Achiral plasmonic antennas enhance differential absorption to increase preferential detection of chiral single molecules

, Authors: Saaj Chattopadhyay, Julie Biteen
Version undefined posted 19 June 2024
Posted
Jun 19, 2024
10.26434/chemrxiv-2024-rj11q
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enabling Electrochemical C-O and C-N Arylation Libraries using Alternating Polarity in Flow

, Authors: Jennifer Morvan, Koen P L Kuijpers, Dayne Fanfair, Bingqing Tang, Karolina Bartkowiak, Lars Van eynde, Evelien Renders, Scott Wolkenberg, Jesus Alcazar, Peter JJA Buijnsters, Mary-Ambre Carvalho, Alexander X Jones
Version undefined posted 19 June 2024
Posted
Jun 19, 2024
10.26434/chemrxiv-2024-rr07j
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Novel Small-Molecule Atypical Chemokine Receptor 3 (ACKR3) Agonists: Design, Synthesis, and Pharmacological Evaluation for Antiplatelet Therapy

, Authors: Alp Bayrak, Martyna Szpakowska, Valerie Dicenta-Baunach, Manuel Counson, Alexander Rasch, Anne-Katrin Rohlfing, Andy Chevigné, Meinrad Gawaz, Stefan A. Laufer, Thanigaimalai Pillaiyar
Version undefined posted 19 June 2024
Posted
Jun 19, 2024
10.26434/chemrxiv-2024-thjwc
 
Category: Chemical Education
,
Working Paper
, Title:

Multipurpose DIY Spectrophotometer for Teaching Analytical Chemistry

, Authors: Yuguang Li, Gina Delmonache, Pratahdeep Gogoi, Xiaoli Ge, Xingyu Wang, Rachel Snider, Timothy Cook, Ziyun Wang
Version undefined posted 19 June 2024
Posted
Jun 19, 2024
10.26434/chemrxiv-2024-t4bz9
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Carbon-Resource Recovery from Vinyl Polymers of Cyclic Ketene Acetal Esters Using High-Temperature Water

, Authors: Yasuhiro Kohsaka, Akane Kazama, Keigo Matsuo, Shigeru Deguchi, Mitsumasa Osada
Version undefined posted 19 June 2024
Posted
Jun 19, 2024
10.26434/chemrxiv-2024-lp9rw
 
Category: Catalysis
,
Working Paper
, Title:

Chemoselective silver-catalyzed nitrene transfer: Tunable syntheses of azepines and cyclic carbamimidates

, Authors: Emily Schroeder, Chenxi Lin, Zhenyao Dai, Amory Griffin, Thomas Hotvedt, Ilia Guzei, Jennifer Schomaker
Version undefined posted 19 June 2024
Posted
Jun 19, 2024
10.26434/chemrxiv-2024-6mjmb
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Secondary organic aerosol from biomass burning phenolic compounds and nitrate radicals can be highly viscous over a wide relative humidity range

, Authors: Sepehr Nikkho, Bin Bai, Fabian Mahrt, Julia Zaks, Long Peng, Kristian J. Kiland, Pengfei Liu, Allan K. Bertram
Version undefined posted 19 June 2024
Posted
Jun 19, 2024
10.26434/chemrxiv-2024-vrc4n
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Electronic Tunability of Ruthenium Formyl and Hydroxymethyl Intermediates Relevant to Sustainable CO-to-Methanol Conversion

, Authors: Jared Z. Litman, Rida Farhat, Kaitlin L. Branch, Sasha Cryan, Kaeden Teindl, Brian O. Patrick, Eva M. Nichols
Version undefined posted 19 June 2024
Posted
Jun 19, 2024
10.26434/chemrxiv-2024-qp40w
 
Category: Energy
,
Working Paper
, Title:

A formal Fe(III/V) redox couple in an intercalation electrode

, Authors: Hari Ramachandran, Edward W. Mu, Eder G. Lomeli, Augustin Braun, Masato Goto, Kuan H. Hsu, Jue Liu, Zhelong Jiang, Kipil Lim, Grace M. Busse, Brian Moritz, Joshua J. Kas, John Vinson, John J. Rehr, Jungjin Park, Iwnetim I. Abate, Yuichi Shimakawa, Edward I. Solomon, Wanli Yang, William E. Gent, Thomas P. Devereaux, William C. Chueh
Version undefined posted 19 June 2024
Posted
Jun 19, 2024
10.26434/chemrxiv-2024-jhbqx
 
Category: Physical Chemistry
,
Working Paper
, Title:

Role of intermolecular interactions in Deep Eutectic solvents for CO2 capture: Vibrational spectroscopy and quantum chemical studies

, Authors: Rashmi Mishra, Rajan Bhawnani, Rohit Chauhan, Rohan Sartape, Amey Thorat, Meenesh Singh, Jindal Shah
Version undefined posted 19 June 2024
Posted
Jun 19, 2024
10.26434/chemrxiv-2024-cj0nl
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Geometric Tuning of Coordinatively Unsaturated Copper(I) Sites in Metal–Organic Frameworks for Ambient-Temperature Hydrogen Storage

, Authors: Yuto Yabuuchi, Hiroyasu Furukawa, Kurtis M. Carsch, Ryan A. Klein, Nikolay V. Tkachenko, Adrian J. Huang, Yongqiang Cheng, Keith M. Taddei, Eric Novak, Craig M. Brown, Martin Head-Gordon, Jeffrey R. Long
Version undefined posted 19 June 2024
Posted
Jun 19, 2024
10.26434/chemrxiv-2024-lc3kf
 
Category: Nanoscience
,
Working Paper
, Title:

Mild and Scalable Conditions for the Solvothermal Synthesis of Imine-Linked Covalent Organic Frameworks

, Authors: Andreas Laemont, Gilles Matthys, Roy Lavendomme, Pascal Van Der Voort
Version undefined posted 19 June 2024
Posted
Jun 19, 2024
10.26434/chemrxiv-2024-9j0xs-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Colour Tunability of Heteroleptic Ir(III) Complexes Through Second Sphere Coordination

, Authors: Barbora Balónová, T. Harri Jones, Allison E. True, Sydney Hetherington, Barry Blight
Version undefined posted 19 June 2024
Posted
Jun 19, 2024
10.26434/chemrxiv-2023-ppl77-v2
 
Category: Materials Science
,
Working Paper
, Title:

Heterogeneous Doping via Nanoscale Coating Impacts Mechanics of Li Intrusion in Brittle Solid Electrolytes

, Authors: Xin Xu, Teng Cui, Geoff McConohy, Harsh Jagad, Yufei Yang, Sunny Wang, Samuel Lee, Celeste Melamed, Edward Barks, Emma Kaeli, Leah Narun, Yi Cui, Zewen Zhang, Hye-Ryoung Lee, Rong Xu, Melody Wang, Ajai Romana, Alexis Geslin, Robert Sinclair, Yi Cui, Yue Qi, Wendy Gu, William Chueh
Version undefined posted 19 June 2024
Posted
Jun 19, 2024
10.26434/chemrxiv-2024-hf4cq
 
Category: Organic Chemistry
,
Working Paper
, Title:

C(sp3) Cross-Couplings of Benzyl and Tertiary Halides with Thiols or Alcohols Catalyzed by Iron

, Authors: Julius Semenya, Yuanjie Yang, Kimberly Giannantonio, Rikhil Manduva, Hye Joon Lee, Elias Picazo
Version undefined posted 19 June 2024
Posted
Jun 19, 2024
10.26434/chemrxiv-2024-r9sdv
 
Category: Energy
,
Working Paper
, Title:

Machine Learning for High Energy Density Hydrocarbons for Sustainable Aviation Fuel

, Authors: Dilip Rijal, Vladislav Vasilyev, Feng Wang
Version undefined posted 20 June 2024
Posted
Jun 20, 2024
10.26434/chemrxiv-2024-lsr77
 
Category: Organic Chemistry
,
Working Paper
, Title:

Light-induced reversible switching of generation and extinction of an organic radical anion

, Authors: Sheelbhadra Chatterjee, Palash Jana, Samyadeb Mahato, Subhajit Bandyopadhyay
Version undefined posted 20 June 2024
Posted
Jun 20, 2024
10.26434/chemrxiv-2024-9hhv5
 
Category: Catalysis
,
Working Paper
, Title:

Generality-Oriented Amination of Aryl Halides by Light-Induced Mn(II) Catalysis

, Authors: Geyang Song, Jiameng Song, Qi Li, Tengfei Kang, Jianyang Dong, Gang Li, Huaming Sun, Juan Fan, Chao Wang, Dong Xue
Version undefined posted 20 June 2024
Posted
Jun 20, 2024
10.26434/chemrxiv-2024-7qtm0
 
Category: Catalysis
,
Working Paper
, Title:

Adaptive Photochemical Amination via Co(II) Catalysis

, Authors: Geyang Song, Jiameng Song, Qi Li, Tengfei Kang, Jianyang Dong, Gang Li, Juan Fan, Chao Wang, Dong Xue
Version undefined posted 20 June 2024
Posted
Jun 20, 2024
10.26434/chemrxiv-2024-8pn7s
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Single molecule identification and quantification of whole proteins without purification, proteolysis, or labeling: a computational model

, Authors: G Sampath
Version undefined posted 20 June 2024
Posted
Jun 20, 2024
10.26434/chemrxiv-2024-lpwfp
 
Category: Materials Science
,
Working Paper
, Title:

Generalized Beer-Lambert law for evaluating the absorption of heterogeneous sunscreen films

, Authors: Etienne Lepoivre, Sylvain Augé, Frédéric Nunzi, Philippe Cluzeau, Jean-Paul Chapel
Version undefined posted 20 June 2024
Posted
Jun 20, 2024
10.26434/chemrxiv-2024-072wd
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Reinvestigation of ionic conductivity of a layered Li(BH3NH2BH2NH2BH3) salt

, Authors: Agnieszka Prus, Rafal Owarzany, Daniel Jezierski, Martyna Rzepecka, Wojciech Grochala, Piotr Polczynski, Karol J. Fijalkowski
Version undefined posted 20 June 2024
Posted
Jun 20, 2024
10.26434/chemrxiv-2024-82c14
 
Category: Organic Chemistry
,
Working Paper
, Title:

Surprising new dynamics phenomena in Diels–Alder reaction of C60 uncovered with AI

, Authors: Yi-Fan Hou, Quanhao Zhang, Pavlo O. Dral
Version undefined posted 20 June 2024
Posted
Jun 20, 2024
10.26434/chemrxiv-2024-hwsl4-v3
 
Category: Materials Science
,
Working Paper
, Title:

Design of metal-organic frameworks using deep dreaming approaches

, Authors: Conor Cleeton, Lev Sarkisov
Version undefined posted 20 June 2024
Posted
Jun 20, 2024
10.26434/chemrxiv-2024-9q39w-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Avoiding Reward Hacking in Multi-Objective Molecular Design: A Data-Driven Generative Strategy with a Reliable Design Framework

, Authors: Tatsuya Yoshizawa, Shoichi Ishida, Tomohiro Sato, Masateru Ohta, Teruki Honma, Kei Terayama
Version undefined posted 20 June 2024
Posted
Jun 20, 2024
10.26434/chemrxiv-2024-dh681
 
Category: Physical Chemistry
,
Working Paper
, Title:

Machine-learning prediction of protein function from the portrait of its intramolecular electric field

, Authors: Santiago Vargas, Shobhit Chaturvedi, Anastassia Alexandrova
Version undefined posted 20 June 2024
Posted
Jun 20, 2024
10.26434/chemrxiv-2024-zf81q
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Transfer learning based on atomic feature extraction for the prediction of experimental ¹³C chemical shifts

, Authors: Žarko Ivković, Jesús Jover, Jeremy Harvey
Version undefined posted 20 June 2024
Posted
Jun 20, 2024
10.26434/chemrxiv-2024-8fxfk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The Action of Positive Allosteric Modulators of the GABAAR Can Be Reversed by Novel Spiro Barbiturates

, Authors: Dimosthenis Koinas, Xiaojuan Zhou, Bo Wu, Karol S. Bruzik, Keith W. Miller
Version undefined posted 20 June 2024
Posted
Jun 20, 2024
10.26434/chemrxiv-2024-zv1rs
 
Category: Energy
,
Working Paper
, Title:

Identification of the dual roles of Al2O3 coatings on NMC811-cathodes via theory and experiment

, Authors: Richard L.B. Chen, Farheen N. Sayed, Hrishit Banerjee, Israel Temprano, Andrew J. Morris, Clare P. Grey
Version undefined posted 20 June 2024
Posted
Jun 20, 2024
10.26434/chemrxiv-2024-xnw4h
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Hydrogen blending in industrial heating does not offer greenhouse gas reductions in the near term

, Authors: Qining Wang, Jennifer Dunn
Version undefined posted 20 June 2024
Posted
Jun 20, 2024
10.26434/chemrxiv-2024-j2w57
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Small Basis Set Density Functional Theory Method for Cost-efficient, Large-scale Condensed Matter Simulations

, Authors: Elisabeth Keller, Jack Morgenstein, Karsten Reuter, Johannes T. Margraf
Version undefined posted 20 June 2024
Posted
Jun 20, 2024
10.26434/chemrxiv-2024-x59gl
 
Category: Organic Chemistry
,
Working Paper
, Title:

Copper(II)-mediated N-terminal modification of proteins with maleimide derivatives

, Authors: Kengo Hanaya, Kazuaki Taguchi, Yuki Wada, Masaki Kawano, Shuhei Higashibayashi
Version undefined posted 20 June 2024
Posted
Jun 20, 2024
10.26434/chemrxiv-2024-sb5hw
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Simultaneous Overcoming Approach for Poor Wettability and Low Stability in Stomach by Simple Methods; Formulation Design and Development of Monoacylglycerol Acyltransferase 2 Inhibitor, S-309309

, Authors: Shojiro Shimokawa, Masato Gomi, Yuta Nakagawa, Atsushi Inoue, Takeshi Funaki
Version undefined posted 20 June 2024
Posted
Jun 20, 2024
10.26434/chemrxiv-2024-g1pb0
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Continuous and reversible transformation of the polymorphs of an MGAT2 inhibitor (S-309309) from the anhydrate to the hydrate in response to relative humidity

, Authors: Hiroshi Ueda, Katsuji Sugita, Tetsuya Miyano
Version undefined posted 20 June 2024
Posted
Jun 20, 2024
10.26434/chemrxiv-2024-m9qp7
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Statistical accuracy of molecular dynamics-based methods for sampling conformational ensembles of disordered proteins

, Authors: Adolfo Bastida, José Zúñiga, Federico Fogolari, Miguel A. Soler
Version undefined posted 20 June 2024
Posted
Jun 20, 2024
10.26434/chemrxiv-2024-qp7pq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational Optimization of Room Temperature Usable Capacity for Hydrogen Storage in MFU-4-Type Metal–Organic Frameworks via Pairwise Metal Substitutions

, Authors: Nikolay V. Tkachenko, Yuto Yabuuchi, Kurtis M. Carsch, Hiroyasu Furukawa, Jeffrey R. Long, Martin Head-Gordon
Version undefined posted 20 June 2024
Posted
Jun 20, 2024
10.26434/chemrxiv-2024-kw01p
 
Category: Materials Chemistry
,
Working Paper
, Title:

Interactional fingerprints offer an accessible, rapid, means to characterise graphene oxide.

, Authors: B. Ivonne Vergara-Arenas, Esmé Shepherd, Ivan Alfaro, Edward Cross, Huong Le, Andrew Surman
Version undefined posted 20 June 2024
Posted
Jun 20, 2024
10.26434/chemrxiv-2024-29x1w-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

A unified photocatalytic strategy for the cross coupling of alcohols with aryl halides enabled by synergistic nickel and iron LMCT catalysis

, Authors: Mohammad Jaber, Yasemin Ozbay, Gaël Tran, Abderrahmane Amgoune
Version undefined posted 20 June 2024
Posted
Jun 20, 2024
10.26434/chemrxiv-2024-9928b
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Analyzing Fusion Pore Dynamics and Counting the Number of Acetylcholine Molecules Released by Exocytosis

, Authors: Yuanmo Wang, Ajay Pradhan, Pankaj Gupta, Jörg Hanrieder, Henrik Zetterberg, Ann-Sofie Cans
Version undefined posted 20 June 2024
Posted
Jun 20, 2024
10.26434/chemrxiv-2024-fvcvk
 
Category: Catalysis
,
Working Paper
, Title:

Characterization and interpretation of the reaction mechanism of a novel GH115 α-Glucuronidase from Flavobacteriaceae.

, Authors: Savvina Leontakianakou, Anders Sundin, Eva Nordberg Karlsson
Version undefined posted 20 June 2024
Posted
Jun 20, 2024
10.26434/chemrxiv-2024-wmxtb
 
Category: Organic Chemistry
,
Working Paper
, Title:

Room-Temperature Magnetism in the Crystal of a 1,6-Heptadiyne Derivative and the Processable Polymer

, Authors: Manyu Chen, Guangze Hu, Zuping Xiong, Haoyuan Hu, Jing Zhi Sun, Haoke Zhang, Ben Zhong Tang
Version undefined posted 21 June 2024
Posted
Jun 21, 2024
10.26434/chemrxiv-2024-fzwwf-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Functionality-type and chemical-composition separation for poly(lactide-co-glycolide) using gradient elution with basic and acidic additives in normal-phase liquid chromatography

, Authors: Masashi Serizawa, Jeroen Reekers, Pieter van Delft, Michel van Bruijnsvoort, Peter J. Schoenmakers, Andrea F.G. Gargano
Version undefined posted 21 June 2024
Posted
Jun 21, 2024
10.26434/chemrxiv-2024-zvsjx-v2
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic Resonance Theory: The Catalytic Mechanics of Programmable Ratchets

, Authors: Madeline Murphy, Sallye Gathmann, Rachel Getman, Lars Grabow, Omar Abdelrahman, Paul Dauenhauer
Version undefined posted 21 June 2024
Posted
Jun 21, 2024
10.26434/chemrxiv-2024-x2hfz-v2
 
Category: Materials Science
,
Working Paper
, Title:

Anomalous reduction in black phosphorus phonon velocities driven by lattice anisotropy

, Authors: Prakriti P. Joshi, Davis Unruh, Nasim Mirzajani, Thomas E. Gage, Luqing Wang, Ruiyu Li, Haihua Liu, Liangbo Liang, Ilke Arslan, Maria K. Y. Chan, Sarah B. King
Version undefined posted 21 June 2024
Posted
Jun 21, 2024
10.26434/chemrxiv-2023-r0qq2-v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Neutron Vibrational Spectroscopic Study of the Acetylene:Ammonia (1:1) Cocrystal Relevant to Titan, Saturn’s Moon

, Authors: Morgan Kramer, Benjamin Trump, Luke Daemen, Rafael Balderas-Xicohtencatl, Yongqiang Cheng, Anibal Ramirez Cuesta, Craig Brown, Tomce Runcevski
Version undefined posted 21 June 2024
Posted
Jun 21, 2024
10.26434/chemrxiv-2024-2cvc9
 
Category: Physical Chemistry
,
Working Paper
, Title:

Neutron Vibrational Spectroscopic Study of the Acetonitrile:Acetylene (1:2) Cocrystal Relevant to Titan, Saturn’s Moon

, Authors: Morgan Kramer, Luke Daemen, Yongqiang Cheng, Rafael Balderas-Xicohtencatl, Anibal Ramirez Cuesta, Craig Brown, Tomce Runcevski
Version undefined posted 21 June 2024
Posted
Jun 21, 2024
10.26434/chemrxiv-2024-wc062
 
Category: Physical Chemistry
,
Working Paper
, Title:

On the Chemistry at Oxide/Water Interfaces: the Role of Interfacial Water

, Authors: Mohammed Bin Jassar, Qiwei Yao, Flavio Siro Brigiano, Wanlin Chen, Simone Pezzotti
Version undefined posted 21 June 2024
Posted
Jun 21, 2024
10.26434/chemrxiv-2024-snt1m
 
Category: Physical Chemistry
,
Working Paper
, Title:

Synergistic Energy-Harvesting Coumarin Photocages Enabling Lysosomal pH Rescue

, Authors: Maxime Klausen, Victor Dubois, Jean-Baptiste Verlhac, Benjamin Dehay, Mireille BLANCHARD-DESCE
Version undefined posted 21 June 2024
Posted
Jun 21, 2024
10.26434/chemrxiv-2024-p8hbw
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Chemically transferable electronic coarse graining for polythiophenes

, Authors: Zheng Yu, Nicholas Jackson
Version undefined posted 21 June 2024
Posted
Jun 21, 2024
10.26434/chemrxiv-2024-80klb
 
Category: Organic Chemistry
,
Working Paper
, Title:

TBAT-Catalyzed Dioxasilinane Formation from Beta-Hydroxy Ketones

, Authors: Hunter Peterson, Gregory O'Neil
Version undefined posted 21 June 2024
Posted
Jun 21, 2024
10.26434/chemrxiv-2024-8d48q
 
Category: Materials Chemistry
,
Working Paper
, Title:

“Hexagonal” Perovskites – From Stacking Sequence to Space Group Symmetry and New Opportunities

, Authors: Sylvia L. Kunz, Michael Haefner, Oliver Clemens
Version undefined posted 21 June 2024
Posted
Jun 21, 2024
10.26434/chemrxiv-2024-3z367
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of 2-Amino-2-Deoxy Sugars via Boron-Catalyzed Coupling of Glycosyl Fluorides and Silyl Ether Acceptors

, Authors: Yishu Xu, John Montgomery
Version undefined posted 21 June 2024
Posted
Jun 21, 2024
10.26434/chemrxiv-2024-z6sks
 
Category: Physical Chemistry
,
Working Paper
, Title:

Hetero-confinement in single CdTe nanoplatelets

, Authors: Tasnim Ahmed, Xuanheng Tan, Barry Li, Jillian Williams, Elijah Cook, Sophia Tiano, Stephanie Tenney, Dugan Hayes, Justin Caram
Version undefined posted 21 June 2024
Posted
Jun 21, 2024
10.26434/chemrxiv-2024-85hg8
 
Category: Materials Chemistry
,
Working Paper
, Title:

Solid-State Synthesis Route to a Hybrid Cobalt Chloride Perovskite Ferroelectric

, Authors: Teresa Lee, Xianghan Xu, Gary Sevison, Mariacristina Rumi, Robert Cava
Version undefined posted 21 June 2024
Posted
Jun 21, 2024
10.26434/chemrxiv-2024-hf6kk
 
Category: Polymer Science
,
Working Paper
, Title:

The multifaceted role of water as an accelerator of the crosslinking reaction of isocyanate-free polyurethane networks

, Authors: Florent Monie, Thomas Vidil, Etienne Grau, Bruno Grignard, Christophe Detrembleur, Henri Cramail
Version undefined posted 21 June 2024
Posted
Jun 21, 2024
10.26434/chemrxiv-2024-7x7z6-v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

FRETting about CRISPR-Cas assays: Dual-channel reporting lowers detection limits and times-to-result

, Authors: Jacob Lesinski, Nathan Khosla, Carolina Paganini, Bo Verberckmoes, Heleen Vermandere, Andrew deMello, Daniel Ashley Richards
Version undefined posted 21 June 2024
Posted
Jun 21, 2024
10.26434/chemrxiv-2024-rrvb6-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Synergizing data-driven and knowledge-based hybrid models for ionic separations

, Authors: Teslim Olayiwola, Luis Briceno-Mena, Christopher Arges, Jose Romagnoli
Version undefined posted 21 June 2024
Posted
Jun 21, 2024
10.26434/chemrxiv-2024-8mvwp
 
Category: Organic Chemistry
,
Working Paper
, Title:

Intramolecular C-H Functionalization of alpha-Alkyl-alpha-diazoesters towards the Synthesis of Lactones

, Authors: Bijaya Bagale, Aubree Nolan, Elizabeth Heuser, Jeffrey Mighion
Version undefined posted 21 June 2024
Posted
Jun 21, 2024
10.26434/chemrxiv-2024-vqk19
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

A Paramagnetic Nickel–Zinc Hydride Complex

, Authors: Marina Perez-Jimenez, Blaise Geoghegan, Alberto Collauto, Maxie Roessler, Mark Crimmin
Version undefined posted 21 June 2024
Posted
Jun 21, 2024
10.26434/chemrxiv-2024-l0n7g
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

py.Aroma: An Intuitive Graphical User Interface for Diverse Aromaticity Analyses

, Authors: Zhe Wang
Version undefined posted 21 June 2024
Posted
Jun 21, 2024
10.26434/chemrxiv-2024-mjmj8
 
Category: Materials Chemistry
,
Working Paper
, Title:

From Powder to Pouch Cell: Setting up a Sodium-Ion Battery Reference System Based on Na3V2(PO4)3/C and Hard Carbon

, Authors: Pirmin Stüble, Cedric Müller, Nicole Bohn, Marcus Müller, Andreas Hofmann, Tolga Akçay, Julian Klemens, Arnd Koeppe, Satish Kolli, Deepalaxmi Rajagopal, Holger Geßwein, Wilhelm Schabel, Philip Scharfer, Michael Selzer, Joachim R. Binder, Anna Smith
Version undefined posted 21 June 2024
Posted
Jun 21, 2024
10.26434/chemrxiv-2024-tjtq5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Proteome selectivity profiling of photoaffinity probes derived from imidazopyrazine-kinase inhibitors

, Authors: Dimitris Korovesis, Christel Merillat, Rita Derua, Steven Verhelst
Version undefined posted 21 June 2024
Posted
Jun 21, 2024
10.26434/chemrxiv-2024-fnpc7
 
Category: Catalysis
,
Working Paper
, Title:

Regio- and Enantioselective N-Heterocyclic Carbene-Catalyzed Annulation of Aminoindoles Initiated by Friedel-Crafts Alkylation

, Authors: Vojtěch Dočekal, Yaroslava Niderer, Adam Kurčina, Ivana Císařová, Jan Veselý
Version undefined posted 21 June 2024
Posted
Jun 21, 2024
10.26434/chemrxiv-2024-r3nsd
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exact Factorization of the Photon-Electron-Nuclear Wavefunction: Formulation and Coupled-Trajectory Dynamics

, Authors: Eduarda Sangiogo Gil, David Lauvergnat, Federica Agostini
Version undefined posted 21 June 2024
Posted
Jun 21, 2024
10.26434/chemrxiv-2024-94vbg-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

On-Site Rapid Detection of Ethidium Bromide Using Ultramicroelectrode Sensors

, Authors: Alan O'Riordan, Marcello Valente, Ian Seymour, MD Ridwan Adib, Tarun Narayan, Valentina Alessandria, Luca Cocolin, Kieran Meade
Version undefined posted 21 June 2024
Posted
Jun 21, 2024
10.26434/chemrxiv-2024-3395l
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery of a Novel Mutant-Selective Epidermal Growth Factor Receptor Inhibitor Using in silico Enabled Drug Discovery Platform

, Authors: Hideyuki Igawa, Zef A. Konst, Eric Therrien, Mee Shelley, Heidi Koldsø, Pieter H. Bos, Ana Negri, Andreas Verras, Jiaye Guo, Markus Dahlgren, Adam Levinson, Brendan T. Parr, Suresh E. Kurhade, Prashant Latthe, Rajesha Shetty, Sridhar Santhanakrishnan, Katherine Amberg-Johnson, Alan Futran, Christian Atsriku, Robert Pelletier, Zhijian Liu, Jeffery A. Bell, Sathesh Bhat, Mats Svensson, Aleksey I. Gerasyuto
Version undefined posted 21 June 2024
Posted
Jun 21, 2024
10.26434/chemrxiv-2024-5rzt9-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Surface modified ZnONFs with Oleic acid to fabricate nanobiosensors for uric acid detection

, Authors: Priyanka Dutta, Md Ramiz Raza
Version undefined posted 21 June 2024
Posted
Jun 21, 2024
10.26434/chemrxiv-2024-s4hlm
 
Category: Organic Chemistry
,
Working Paper
, Title:

Adaptable synthesis of chondroitin sulfate disaccharide subtypes preprogrammed for regiospecific O-sulfation

, Authors: Hannah Wootton, Sian Berry, Elaine Ferguson, Clare Mahon, Gavin Miller
Version undefined posted 21 June 2024
Posted
Jun 21, 2024
10.26434/chemrxiv-2024-nlm1k
 
Category: Catalysis
,
Working Paper
, Title:

One-Step Mechanochemical Synthesis of Bulk Sized Electroactive MoS2/Oxalic Acid Dihydrate Composite for Catalytic Nitrophenol Reductions

, Authors: Bitap Raj Thakuria, Bedanta Gogoi, Himangshu Prabal Goswami
Version undefined posted 21 June 2024
Posted
Jun 21, 2024
10.26434/chemrxiv-2024-z7r3v
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ni-Catalyzed Enantioselective Three-Component Reductive Alkylacylation of Enamides

, Authors: Jichao Xiao, Tingting Jia, Shuang Chen, Mengxiao Pan, Xingwei Li
Version undefined posted 21 June 2024
Posted
Jun 21, 2024
10.26434/chemrxiv-2024-rf0jn
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Nucleo-SAFARI: Automated Identification of Fragment Ions in Top-Down MS/MS Spectra of Nucleic Acids

, Authors: Michael Lanzillotti, Jennifer Brodbelt
Version undefined posted 21 June 2024
Posted
Jun 21, 2024
10.26434/chemrxiv-2024-dkzt7
 
Category: Chemical Education
,
Working Paper
, Title:

A brilliantly simple classroom response system

, Authors: Nickie Nuñez, Nahiane Pipaón Fernández, Violeta Iosub, J. Scott McIndoe, Krista Kobylianskii
Version undefined posted 24 June 2024
Posted
Jun 24, 2024
10.26434/chemrxiv-2024-7mz5m
 
Category: Materials Chemistry
,
Working Paper
, Title:

Oxidation of tungsten at room temperature irradiated by oxygen plasma

, Authors: Meral Sharkass, Swarit Dwivedi, Yun K. Shin, Martin Nieto-Perez, Adri C. T. van Duin, Predrag S. Krstic
Version undefined posted 24 June 2024
Posted
Jun 24, 2024
10.26434/chemrxiv-2024-llbk8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Unveiling enigmatic phase transitions of water in the supercooled region and no man’s land

, Authors: Saeed Pourasad, Kwang S. Kim
Version undefined posted 24 June 2024
Posted
Jun 24, 2024
10.26434/chemrxiv-2024-mdffw-v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Low-Valent Si Complexes Supported by Bicyclic (Alkyl)(Amino)Carbene (MeBICAAC): Syntheses, Characterization, and Reactivity Studies

, Authors: Sandeep Kumar Thakur, Sriman De, Manu Adhikari, Krishna Kumar Manar, Debasis Koley, Sanjay Singh
Version undefined posted 24 June 2024
Posted
Jun 24, 2024
10.26434/chemrxiv-2023-36z0g-v2
 
Category: Inorganic Chemistry
,
Review
, Title:

Correlation between mechanical properties and ionic conductivity of sodium superionic conductors: a relative density-dominant relationship

, Authors: Eric Jianfeng Cheng, Tao Yang, Yuanzhuo Liu, Linjiang Chai, Regina Garcia-Mendez, Eric Kazyak, Zhenyu Fu, Guoqiang Luo, Fei Chen, Ryoji Inada, Vlad Badilita, Huanan Duan, Ziyun Wang, Jiaqian Qin, Hao Li, Shin-ichi Orimo, Hidemi Kato
Version undefined posted 24 June 2024
Posted
Jun 24, 2024
10.26434/chemrxiv-2024-d0j6v-v3
 
Category: Nanoscience
,
Working Paper
, Title:

Extracellular vesicles of different cellular origin feature distinct biomolecular corona dynamics

, Authors: Angelo Musicò, Andrea Zendrini, Santiago Gimenez Reyes, Valentina Mangolini, Lucia Paolini, Miriam Romano, Andrea Papait, Antonietta Rosa Silini, Paolo Di Gianvincenzo, Arabella Neva, Marina Cretich, Ornella Parolini, Camillo Almici, Sergio Moya, Annalisa Radeghieri, Paolo Bergese
Version undefined posted 24 June 2024
Posted
Jun 24, 2024
10.26434/chemrxiv-2024-65x2m-v4
 
Category: Energy
,
Working Paper
, Title:

Quantifying Concentration Distributions in Redox Flow Batteries with Neutron Radiography

, Authors: Rémy Richard Jacquemond, Maxime van der Heijden, Emre Burak Boz, Eric Ricardo Carreón Ruiz, Katharine Virginia Greco, Jeffrey Adam Kowalski, Vanesa Muñoz-Perales, Fikile Richard Brushett, Kitty Nijmeijer, Pierre Boillat, Antoni Forner-Cuenca
Version undefined posted 24 June 2024
Posted
Jun 24, 2024
10.26434/chemrxiv-2023-8xjv5-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Comprehensive cell biological investigation of cytochalasin B derivatives with distinct activities on the actin network

, Authors: Mervic D. Kagho, Katharina Schmidt, Christopher Lambert, Thomas Kaufmann, Lili Jia, Jan Faix, Klemens Rottner, Marc Stadler, Theresia Stradal, Philipp Klahn
Version undefined posted 24 June 2024
Posted
Jun 24, 2024
10.26434/chemrxiv-2024-qlj57-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Excuse me, there is a mutant in my bioactivity soup! A comprehensive analysis of the genetic variability landscape of bioactivity databases and its effect on activity modelling

, Authors: Marina Gorostiola González, Olivier J. M. Béquignon, Emma Manners, Anna Gaulton, Prudence Mutowo, Elisabeth Dawson, Barbara Zdrazil, Andrew R. Leach, Adriaan P. IJzerman, Laura H. Heitman, Gerard J. P. van Westen
Version undefined posted 24 June 2024
Posted
Jun 24, 2024
10.26434/chemrxiv-2024-kxlgm
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

SpaiNN: Equivariant Message Passing for Excited-State Nonadiabatic Molecular Dynamics

, Authors: Sascha Mausenberger, Carolin Müller, Alexandre Tkatchenko, Philipp Marquetand, Leticia González, Julia Westermayr
Version undefined posted 24 June 2024
Posted
Jun 24, 2024
10.26434/chemrxiv-2024-knpvw
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Simulations of photoinduced processes with the exact factorization: State of the art and perspectives

, Authors: Lea Maria Ibele, Eduarda Sangiogo Gil, Evaristo Villaseco Arribas, Federica Agostini
Version undefined posted 24 June 2024
Posted
Jun 24, 2024
10.26434/chemrxiv-2024-n6cbn
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Ultra-Efficient Electrolytic Ocean Carbon Removal Through Capacitive Decarbon Reactors

, Authors: Yifang Zhu, Yang Ou, Jay Fuhrman, Meng Lin, Kuichang Zuo, Huazhang Zhao, Zishuai Zhang
Version undefined posted 24 June 2024
Posted
Jun 24, 2024
10.26434/chemrxiv-2024-1nrql
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Deciphering the Energy Use Channels in Soil Organic Matter: Impacts of Long-term Farmyard Manure Addition and Microbial Necromass Revealed by LC-FT-ICR-MS

, Authors: Konstantin Stumpf, Carsten Simon, Anja Miltner, Thomas Maskow, Oliver Lechtenfeld
Version undefined posted 24 June 2024
Posted
Jun 24, 2024
10.26434/chemrxiv-2024-txqzj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

How to make machine learning scoring functions competitive with FEP

, Authors: Matthew Warren, ísak Valsson, Charlotte Deane, Aniket Magarkar, Garrett Morris, Philip Biggin
Version undefined posted 24 June 2024
Posted
Jun 24, 2024
10.26434/chemrxiv-2024-bth5z
 
Category: Catalysis
,
Working Paper
, Title:

Hierarchical MoS2@NiFeCo-Mo(doped)-LDH Heterostructures as Efficient Alkaline Water Splitting (Photo)Electrocatalysts

, Authors: Kayvan Moradi, Maysam Ashrafi, Abdollah Salimi, Marko Melander
Version undefined posted 24 June 2024
Posted
Jun 24, 2024
10.26434/chemrxiv-2024-7cs2z
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Analysis of protein-glycan recognition using absolute binding free energies

, Authors: Richard Bryce, Irfan Alibay, Philip Biggin, Sondos Musleh
Version undefined posted 24 June 2024
Posted
Jun 24, 2024
10.26434/chemrxiv-2024-51t11
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Top-Down Characterization of a Yeast tRNA Extract by Gas-Phase Fractionation Electron Photodetachment Charge Reduction Mass Spectrometry

, Authors: Michael Lanzillotti, Jennifer Brodbelt
Version undefined posted 24 June 2024
Posted
Jun 24, 2024
10.26434/chemrxiv-2024-s77rv
 
Category: Materials Chemistry
,
Working Paper
, Title:

Organic cations in halide perovskite solid solutions: exploring beyond size effects

, Authors: Fernando Brondani Minussi, Rogério Marcos Silva Jr., João Carlos Silos Moraes, Eudes Borges Araújo
Version undefined posted 24 June 2024
Posted
Jun 24, 2024
10.26434/chemrxiv-2024-qjphd
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Fragment correlation mass spectrometry enables direct characterization of di-sulfide cleavage pathways of therapeutic peptides

, Authors: Yangjie Li, Guy Cavet, Richard Zare, Taran Driver
Version undefined posted 24 June 2024
Posted
Jun 24, 2024
10.26434/chemrxiv-2024-3f78l
 
Category: Organic Chemistry
,
Working Paper
, Title:

Spontaneous Elliptical Polarization of Racemic Multilayer Polymers and Oligomers

, Authors: Sai Zhang, Qingkai Yuan, Yu Wang, Yao Tang, Anis. U Rahman, Shengzhou Jin, Jiayin Wang, Ting Xu, Guigen Li
Version undefined posted 24 June 2024
Posted
Jun 24, 2024
10.26434/chemrxiv-2024-1q7wk
 
Category: Polymer Science
,
Working Paper
, Title:

Preparation and characterization of liprotides prepared from protein extracts of mung beans (Vigna radiata (L.))

, Authors: Joshua William Tamayo, Ericsson David, Rafael Espiritu
Version undefined posted 24 June 2024
Posted
Jun 24, 2024
10.26434/chemrxiv-2024-7kdxp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Active learning driven prioritisation of compounds from on-demand libraries targeting the SARS-CoV-2 main protease

, Authors: Ben Cree, Mateusz Bieniek, Siddique Amin, Akane Kawamura, Daniel Cole
Version undefined posted 24 June 2024
Posted
Jun 24, 2024
10.26434/chemrxiv-2024-xczfb
 
Category: Organic Chemistry
,
Working Paper
, Title:

Azepination-Induced Frontier Molecular Orbital Delocalization of Multiple Resonance Emitters: Constructing Highly Efficient Narrowband Electroluminescent Materials

, Authors: Tingting Huang, Yincai Xu, Yupei Qu, Xueying Lu, Kaiqi Ye, Yue Wang
Version undefined posted 24 June 2024
Posted
Jun 24, 2024
10.26434/chemrxiv-2024-p1wng
 
Category: Catalysis
,
Working Paper
, Title:

A combined first-principles and data-driven computational framework to analyze the surface structure, composition, and stability of binary alloy catalysts

, Authors: Gaurav Deshmukh, Pushkar Ghanekar, Jeffrey Greeley
Version undefined posted 24 June 2024
Posted
Jun 24, 2024
10.26434/chemrxiv-2024-7km9r
 
Category: Analytical Chemistry
,
Working Paper
, Title:

An Automated Electrochemistry Platform for Studying pH-dependent Molecular Electrocatalysis

, Authors: Michael Pence, Gavin Hazen, Joaquín Rodríguez-López
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-t0s3s
 
Category: Chemical Education
,
Working Paper
, Title:

Large Language Models are Catalyzing Chemistry Education

, Authors: Yuanqi Du, Chenru Duan, Andres Bran, Anna Sotnikova, Yi Qu, Heather Kulik, Antoine Bosselut, Jinjia Xu, Philippe Schwaller
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-h722v
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

In Silico Prediction of the Biodegradability of Chlorinated Com-pounds: Application of Quantitative Structure-Biodegradability Relationship Approach

, Authors: Meade Erickson, Denys Vasyutyn, Marvellous Ngongang, Amirreza Daghighi, Stephen Szwiec, Gerardo Casañola-Martin, Bakhtiyor Rasulev
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-p7dx4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ring Contracted 16π Tetrathia Core-Modified Isophlorin

, Authors: Venkataramanarao Anand, Ramesh Hiremath, Hosahalli Udaya
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-w1s7f
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

From Data to Chemistry: Revealing Causality and Reaction Coordinates through Interpretable Machine Learning in Supramolecular Transition Metal Catalysis

, Authors: Radu A. Talmazan, Jakob Gamper, Ivan Castillo, Thomas S. Hofer, Maren Podewitz
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-nd20j
 
Category: Catalysis
,
Working Paper
, Title:

Organocatalytic Electrophilic Arene Amination: Rapid Synthesis of 2-Quinolones

, Authors: Tamal Kanti Das, Arghya Ghosh, Ulises Aguinaga, Muhammed Yousufuddin, Laszlo Kurti
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-5902g
 
Category: Organic Chemistry
,
Working Paper
, Title:

Near-IR Emissive B-N Lewis Pair-Functionalized Anthracenes via Selective LUMO Delocalization in Extended Conjugated Dimer and Polymer

, Authors: Jingyao Zuo, Kanglei Liu, Jaren Harrell, Lujia Fang, Piotr Piotrowiak, Daisuke Shimoyama, Roger Lalancette, Frieder Jaekle
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-g87l4-v2
 
Category: Materials Science
,
Working Paper
, Title:

Room-temperature phosphorescence from bamboo fibers and designed materials

, Authors: Yingxiang Zhai, Jingyi Zhou, Ben Dang, Xinping Cui, Shouxin Liu, Xuetong Shi, Ran Bi, Jian Li, Shujun Li, Orlando Rojas, Zhijun Chen
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-rdrvn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Assessing the accuracy and efficiency of free energy differences obtained from reweighted flow-based probabilistic generative models

, Authors: Edgar Olehnovics, Yifei Michelle Liu, Nada Mehio, Ahmad Y Sheikh, Michael Shirts, Matteo Salvalaglio
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-z9g39-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Peptide Macrocyclization via Cu-catalyzed 1,3-Dipolar Cycloaddition of Azomethine Ylides

, Authors: Francisco Javier Adrio, Nuria Rodriguez, Juan Carlos Carretero, Inés Alonso, Enrique Gallent
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-k170m-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A mechanistic model explaining ligand affinity for, and partial agonism of, cannabinoid receptor 1

, Authors: Fred Shahbazi, Daniel Meister, Sanam Mohammadzadeh, John Trant
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2023-mbr7t-v3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Electrolytic Recovery of Metals from Lithium Battery Cathodes in Moisture-Tolerant Molten Hydroxide Salt

, Authors: Timothy Lichtenstein, Jarrod Gesualdi, Sarah Stariha, Colin Moore
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-5gtzr-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Engineering Cryptand-like Coordination Sites in Multisite Metal Acyl-Organic Cages for Specific Recognition and Deep Purification of Radioactive Strontium(II)

, Authors: Wei Jin, Qun-yan Wu, Yan Lou, Zhi-wei Huang, Feng Liu, Bo-wen Hu, Ji-Pan Yu, Kong-Qiu Hu, Li-yong Yuan, Lei Mei, Wei-Qun Shi
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-0xr1z-v3
 
Category: Nanoscience
,
Working Paper
, Title:

Photoswitchable catalysis by a self-assembled molecular cage

, Authors: Ray G. DiNardi, Samina Rasheed, Simona S. Capomolla, M. Him Chak, Isis A. Middleton, Lauren K. Macreadie, Jake P. Violi, William A. Donald, Paul J. Lusby, Jonathon E. Beves
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-vdkfj-v5
 
Category: Materials Science
,
Review
, Title:

Topological Insulators for Thermoelectrics: A Perspective from Beneath the Surface

, Authors: Michael Toriyama, G. Jeffrey Snyder
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-zpmpp
 
Category: Physical Chemistry
,
Working Paper
, Title:

2D-IR spectroscopy of azide-labeled carbohydrates in H2O

, Authors: Philip Gasse, Till Stensitzki, Henrike M. Müller-Werkmeister
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-51zzb
 
Category: Physical Chemistry
,
Working Paper
, Title:

Photoelectrocatalytic System as a Reaction Platform for Selective Radical–Radical Coupling

, Authors: Sunghwan Won, Dongmin Park, Yousung Jung, Hyunwoo Kim, Taek Dong Chung
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-zvhq2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Molecular-Resolution Imaging of Ionic Liquid/Alkali Halide Interfaces with Varied Surface Charge Densities via Atomic Force Microscopy

, Authors: Yifan Bao, Yuto Nishiwaki, Touma Kawano, Toru Utsunomiya, Hiroyuki Sugimura, Takashi Ichii
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-vs1gp
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Development of fine-tuned top-down mass spectrometry strategies in the chromatographic time scale (LC-TD-MS) for the complete characterization of an anti EGFR single domain antibody-drug conjugate (sdADC)

, Authors: Rania Benazza, Greg Papadakos, Jen Thom, Hélène Diemer, Graham Cotton, Sarah Cianférani, Oscar Hernandez Alba
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-wnx5w
 
Category: Catalysis
,
Working Paper
, Title:

Dual Reactivity Mode of Vinyl Ethylene Carbonates with Anilines: A Catalyst-Controlled Chemodivergent Entry to N-Heterocycles and the Observation of Unusual Competing Pathways

, Authors: Santosh Kumar Keshri, Manmohan Kapur
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-cwphv
 
Category: Organic Chemistry
,
Working Paper
, Title:

Improved sensitivity in a modified Berkeley Red Sensor of Transmembrane potential

, Authors: Marisol X. Navarro, Nels C. Gerstner, Soren M. Lipman, Gabby E. Dolgonos, Evan W. Miller
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-c5qdc
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Determination of Uranium Central-Field Covalency with 3d4f Resonant Inelastic X-ray Scattering

, Authors: Timothy Burrow, Nathan Alcock, Myron Huzan, Maja Dunstan, John Seed, Blanka Detlefs, Pieter Glatzel, Myrtille Hunault, Jesper Bendix, Kasper Pedersen, Michael Baker
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-sg6cg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Regioselective Palladaelectro-catalyzed Chlorination of Arenes in an Undivided Cell Setup

, Authors: Sudipta Ponra, Ruzal Sitdikov, Alyssio Calis, Oscar Verho
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-cc6ct
 
Category: Catalysis
,
Review
, Title:

Hydrogen Revolution: Advances in Catalytic Ammonia Decomposition

, Authors: Muhammad Anis Aslam, Muhammad Mustaqeem, Muhammad Sohail Abbas, Rashid Ahmad
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-sv6c4
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Validation of a Rapid GC-MS Method for Forensic Seized Drug and Ignitable Liquid Screening Applications

, Authors: Briana Capistran, Edward Sisco
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-19n7x
 
Category: Polymer Science
,
Working Paper
, Title:

Encoding Circularity in Polydiketoenamine Thermoplastics via Oxy-Functionalization

, Authors: Jeremy Demarteau, Alexander Epstein, Laura Reed, Nicodemo Ciccia, John Hartwig, Kristin Persson, Brett Helms
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-p5q4d
 
Category: Materials Chemistry
,
Working Paper
, Title:

Mechanisms Underpinning Heterogeneous Deconstruction of Circular Polymers: Insight from Magnetic Resonance Methodologies

, Authors: Shira Haber, Julia Im, Mutian Hua, Alexander R. Epstein, Sophia N. Fricke, Raynald Giovine, Hasan Celik, Kristin A. Persson, Brett A. Helms, Jeffrey A. Reimer
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-3tgcx
 
Category: Catalysis
,
Working Paper
, Title:

Indole Nucleophile Triggers Mechanistic Divergence in Ni-Photoredox N–Arylation

, Authors: Kevin Liang, Olivia Taylor, Angie Lopez, Russell Woo, Ana Bahamonde
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-276c8
 
Category: Energy
,
Working Paper
, Title:

‘Oxygen bound to magnesium’ as high voltage redox center causes sloping of the potential profile in Mg-doped layered oxides for Na-ion batteries

, Authors: Yongchun Li, Konstantin Köster, Katherine Mazzio, Yanan Sun, Annica Freytag, Deniz Wong, Christian Schulz, Götz Schuck, Volodymyr Baran, Alba Mendez, Marcin Zając, Payam Kaghazchi, Philipp Adelhelm
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-jgjc3
 
Category: Catalysis
,
Working Paper
, Title:

Simulation-guided engineering enables a functional switch in selinadiene synthase towards hydroxylation

, Authors: Prabhakar L. Srivastava, Sam T. Johns, Angus Voice, Katharine Morley, Andrés M. Escorcia, David J. Miller, Rudolf K. Allemann, Marc W. Van der Kamp
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-gzzlg-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Repurposing a Fully-Reducing Polyketide Synthase for 2-Methyl Guerbet-like Lipid Production

, Authors: Michael Andrés Herrera, Stephen McColm, Louise-Marie Craigie, Joanna Simpson, Fraser Brown, David Clarke, Reuben Carr, Dominic Campopiano
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-0lrh8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Discovery of Crystallizable Organic Semiconductors with Machine Learning

, Authors: Holly M. Johnson, Filipp Gusev, Jordan T. Dull, Yejoon Seo, Rodney D. Priestley, Olexandr Isayev, Barry P. Rand
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-hkszt-v2
 
Category: Energy
,
Working Paper
, Title:

Boosting Cathodic Performance of Ni-rich NCM811 via Uric Acid Derived Nitrogen-doped Carbon-Coating in Lithium-Ion Batteries

, Authors: Kirankumar Venkatesan Savunthari, Pulia Venkatachalapathy Keerthivasan, Saravanan Ashok Vallal, Aswin kumar Anbalagan, Asad A. Salem
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-frq7j
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic (5+1) Cycloaddition of Diazooxindoles with Imidazolidines to Access Novel Piperazine-Spirooxindole Frameworks

, Authors: Shiyong Peng, Wendi Xu, Xue Zhang, Yuncheng Liu, Yijun Duan, Ming Lang, Jian Wang
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-jmtwt
 
Category: Analytical Chemistry
,
Working Paper
, Title:

iMSminer: A Data Processing and Machine Learning Package for Imaging Mass Spectrometry

, Authors: Yu Tin Lin, Haohui Bao, Troy Scoggins, Boone Prentice
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-kxjgg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electroinduced Reductive and Dearomative Alkene-Aldehyde Coupling

, Authors: Liam Franov, Tayla Wilsdon, Milena Czyz, Anastasios Polyzos
Version undefined posted 25 June 2024
Posted
Jun 25, 2024
10.26434/chemrxiv-2024-qhxkp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Methane Adsorption Isotherms for MOF Structures from the PrISMa Database

, Authors: Elias Moubarak, Susana Garcia, Berend Smit
Version undefined posted 26 June 2024
Posted
Jun 26, 2024
10.26434/chemrxiv-2024-vx710
 
Category: Materials Chemistry
,
Working Paper
, Title:

Glycosylation-Enhanced Luminescence of Nonaromatic Amino Acids

, Authors: Qiang Zhang, Zihao Zhao, Guangxin Yang, Anze Li, Yijing Cui, Yusong Cai, Zhuojie Yin, Yuntian Tan, Chenyang Zhou, Qian Peng, Wang Zhang Yuan
Version undefined posted 26 June 2024
Posted
Jun 26, 2024
10.26434/chemrxiv-2024-428c6
 
Category: Physical Chemistry
,
Working Paper
, Title:

Thermodynamically Consistent Atomic Radii of Main Group Elements

, Authors: Amin Alibakhshi, Lars V. Schäfer
Version undefined posted 26 June 2024
Posted
Jun 26, 2024
10.26434/chemrxiv-2024-89wth
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Transformative Natural Product-Drug Combinations Pioneering Techniques for Enhanced Efficacy Against Drug-Resistant Pathogens for drug discovery and development.

, Authors: Mathew Gideon
Version undefined posted 26 June 2024
Posted
Jun 26, 2024
10.26434/chemrxiv-2024-0kks1-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Tuning Brønsted Acidity by up to 12 pKa Units in a Redox-Active Nanopore Lined with Multifunctional Metal Sites

, Authors: Taro J. Jones, Kaitlyn G. Dutton, Harender S. Dhattarwal, P. Thomas Blackburn, Richard C. Remsing, Mark C. Lipke
Version undefined posted 26 June 2024
Posted
Jun 26, 2024
10.26434/chemrxiv-2024-4w50c-v2
 
Category: Polymer Science
,
Working Paper
, Title:

A Surface-Driven Polyelectrolyte Reaction Network capable of Signal Modulation

, Authors: Albert Wong, Hazal Koyuncu, Giulia Allegri, Taghi Moazzenzade, Jurriaan Huskens, Saskia Lindhoud
Version undefined posted 26 June 2024
Posted
Jun 26, 2024
10.26434/chemrxiv-2024-fpp7l-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Nanoconfinement geometry of pillared V2O5 determines electrochemical ion intercalation mechanism and diffusion pathway

, Authors: Jameela Karol, Charles O. Ogolla, Manuel Dillenz, Mohsen Sotoudeh, Ellen Vollmer, Maider Zarrabeitia, Axel Groß, Benjamin Butz, Simon Fleischmann
Version undefined posted 26 June 2024
Posted
Jun 26, 2024
10.26434/chemrxiv-2024-x5ggt
 
Category: Catalysis
,
Working Paper
, Title:

Interrogating Steady-State Multi-electron and Multi-step Reactions Mediated by an Electrocatalytic Heterogeneous Film

, Authors: Yu-Wei Chen, Vincent Wang
Version undefined posted 26 June 2024
Posted
Jun 26, 2024
10.26434/chemrxiv-2024-w4sg2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Carbamoylation of azaarenes and olefins with formamides through dual photoredox/HAT catalysis

, Authors: Mario Martos, Beatriz Quevedo-Flores, Loris Laze, Irene Bosque, Jose C. Gonzalez-Gomez
Version undefined posted 26 June 2024
Posted
Jun 26, 2024
10.26434/chemrxiv-2024-0rt1s
 
Category: Catalysis
,
Working Paper
, Title:

Efficient and scalable H2S treated nickel foam electrocatalyst for alkaline water electrolysis under industrial conditions

, Authors: Soffi Olesen, Anders W. Jensen, Magnus Kløve, Filippo Fenini, Jesper Nissen, Bo Iversen, Anders Bentien, Lars Pleth Nielsen
Version undefined posted 26 June 2024
Posted
Jun 26, 2024
10.26434/chemrxiv-2024-7c846
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Enhancing Nanozyme-Based Colorimetric Assays by Optimizing Substrate Composition

, Authors: Pavel Khramtsov, Rishat Valeev, Marina Eremina, Mikhail Rayev
Version undefined posted 26 June 2024
Posted
Jun 26, 2024
10.26434/chemrxiv-2024-prpb7
 
Category: Organic Chemistry
,
Working Paper
, Title:

Bent Naphthodithiophenes: Synthesis and Characterisation of Isomeric Fluorophores

, Authors: Emmanuel Adusei, Vincent Casetti, Calvin Goldsmith, Madison Caswell, Drecila Alinj, Jimin Park, Matthias Zeller, Alexander Rusakov, Zacharias Kinney
Version undefined posted 26 June 2024
Posted
Jun 26, 2024
10.26434/chemrxiv-2024-j4nzb
 
Category: Catalysis
,
Working Paper
, Title:

Nanowire Morphology Control in Sb Metal-derived Antimony Selenide Photocathodes for Solar Water Splitting

, Authors: Zhenbin Wang, Yongping Gan, Erin Service, Pardis Adams, Thomas Moehl, Wenzhe Niu, David Tilley
Version undefined posted 26 June 2024
Posted
Jun 26, 2024
10.26434/chemrxiv-2024-p6grv
 
Category: Energy
,
Working Paper
, Title:

Influence of Crossover on Capacity Fade of Symmetric Redox Flow Cells

, Authors: Thomas George, Eric Fell, Kyumin Lee, Michael Emanuel, Michael Aziz
Version undefined posted 26 June 2024
Posted
Jun 26, 2024
10.26434/chemrxiv-2024-bsr49
 
Category: Organic Chemistry
,
Working Paper
, Title:

Organosilicon Precursors for Efficient Aromatic Copper-Mediated Radiocyanation

, Authors: Jay Wright, Richard Ma, Casey McCarthy, Gina Kaup, Emma George, Joshua Duncan Priest, E. William Webb, Kevin Cheng, Gregory Bowden, Allen Brooks, Xia Shao, Melanie Sanford, Peter Scott
Version undefined posted 26 June 2024
Posted
Jun 26, 2024
10.26434/chemrxiv-2024-j3c3g
 
Category: Catalysis
,
Working Paper
, Title:

Hydroboration of Terminal Alkynes Catalyzed by a Mn(I) Alkyl PCP Pincer Complex following Two Diverging Pathways

, Authors: Karl Kirchner, Daniel Zobernig, Berthold Stoeger, Luis Veiros
Version undefined posted 26 June 2024
Posted
Jun 26, 2024
10.26434/chemrxiv-2024-tzgph
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Docking-based Virtual Screening for the Discovery of RNA-targeting Molecules: Identification of Selective Riboswitch Binding Ligands

, Authors: Julia Stille, Nathania Takyi, Omma Ayon, Maira Rivera, Thershan Satkunarajah, Joshua Pottel, Anthony Mittermaier, Maureen McKeague, Nicolas Moitessier
Version undefined posted 26 June 2024
Posted
Jun 26, 2024
10.26434/chemrxiv-2024-x6n6s
 
Category: Energy
,
Review
, Title:

Multifarious Heteroatom-doped/enriched Carbon-based Materials for Energy Storage Prospectives: A Crucial Insight

, Authors: Suresh Balaji Srinivasan, Sangamithirai Devendiran, Kirankumar Venkatesan Savunthari, Pandurangan Arumugam, Sanjeev Mukerjee
Version undefined posted 27 June 2024
Posted
Jun 27, 2024
10.26434/chemrxiv-2024-qx0k8
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Supercritical CO2 and Subcritical H2O Analysis (SCHAN) Instrument: Automated Lipid Analysis for in-situ Planetary Life Detection

, Authors: Victor Abrahamsson, Bryana L. Henderson, Adam Friedman, Johannes Gross, Jens Prothmann, Alfonso F. Davila, Amy J. Williams, Ying Lin, Isik Kanik, Fang Zhong
Version undefined posted 27 June 2024
Posted
Jun 27, 2024
10.26434/chemrxiv-2024-g5htt
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Top-down mass spectrometry analysis of capsid proteins of recombinant adeno-associated virus using multiple ion activations and proton transfer charge reduction

, Authors: Jake Kline, Jingjing Huang, Linda Lieu, Kristina Srzentić, David Bergen, Christopher Mullen, Graeme McAlister, Kenneth Durbin, Rafael Melani, Luca Fornelli
Version undefined posted 27 June 2024
Posted
Jun 27, 2024
10.26434/chemrxiv-2024-0jf0s
 
Category: Catalysis
,
Working Paper
, Title:

Synthesis of Vanillin from Biomass-Derived Isoeugenol Using Immobilized Cobalt-Porphyrin on Hydroxyl-rich Graphene Oxide Catalyst

, Authors: Anjali Kaiprathu, Shun Nishimura
Version undefined posted 27 June 2024
Posted
Jun 27, 2024
10.26434/chemrxiv-2024-43jt4
 
Category: Catalysis
,
Working Paper
, Title:

Simultaneous photocatalytic production of H2 and acetal from ethanol with quantum efficiency over 73% by protonated poly(heptazine imide) under visible light

, Authors: Vitaliy Shvalagin, Nadezda Tarakina, Bolortuya Badamdorj, Inga-Marie Lahrsen, Eleonora Bargiacchi, Andre Bardow, Ziqi Deng, Wenchao Wang, David Phillips, Zhengxiao Guo, Guigang Zhang, Junwang Tang, Oleksandr Savateev
Version undefined posted 27 June 2024
Posted
Jun 27, 2024
10.26434/chemrxiv-2024-zws0n
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exploring Novel Quantum Embedding Methods with a Non-orthogonal Decomposition of Slater Determinants

, Authors: Yuhang Ai, Hong Jiang
Version undefined posted 27 June 2024
Posted
Jun 27, 2024
10.26434/chemrxiv-2024-k5bf2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Telomerase Reverse Transcriptase Degradation via a Rationally Designed Covalent Proteolysis Targeting Chimera

, Authors: Grant Frost, Yue Liu, Stephen Kron, Karl Scheidt
Version undefined posted 27 June 2024
Posted
Jun 27, 2024
10.26434/chemrxiv-2024-t9pdh-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

An Automated Electrochemical Flow Platform to Accelerate Library Synthesis and Reaction Optimization

, Authors: Eduardo Rial-Rodríguez, Jason D. Williams, David Cantillo, Thomas Fuchß, Alena Sommer, Hans-Michael Eggenweiler, C. Oliver Kappe, Gabriele Laudadio
Version undefined posted 27 June 2024
Posted
Jun 27, 2024
10.26434/chemrxiv-2024-dm4zj-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Natural Fragment Bond Orbital Method for Inter-Fragment Bonding Interaction Analysis

, Authors: Yichi ZHANG, Fu Kit Sheong, Zhenyang Lin
Version undefined posted 27 June 2024
Posted
Jun 27, 2024
10.26434/chemrxiv-2024-rt585-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Investigating Cavity Quantum Electrodynamics-Enabled Endo/Exo- Selectivities in a Diels-Alder Reaction

, Authors: Jialong Wang, Braden Weight, Pengfei Huo
Version undefined posted 27 June 2024
Posted
Jun 27, 2024
10.26434/chemrxiv-2024-6xsr6-v3
 
Category: Organic Chemistry
,
Review
, Title:

Modern Photo- and Electrochemical Approaches to Aryl Radical Generation

, Authors: Krzysztof Grudzień, Andrei Zlobin, Jan Zadworny, Katarzyna Rybicka-Jasińska, Bartłomiej Sadowski
Version undefined posted 27 June 2024
Posted
Jun 27, 2024
10.26434/chemrxiv-2024-9nxdj-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ab initio Spin-Mapping Non-adiabatic Dynamics Simulations of Photochemistry

, Authors: Braden Weight, Arkajit Mandal, Deping Hu, Pengfei Huo
Version undefined posted 27 June 2024
Posted
Jun 27, 2024
10.26434/chemrxiv-2024-4hzlj-v2
 
Category: Catalysis
,
Working Paper
, Title:

Alkene Isomerization Catalyzed by a Mn(I) Bisphosphine Borohydride Complex

, Authors: Ines Blaha, Stefan Weber, Robin Dülger, Luis Veiros, Karl Kirchner
Version undefined posted 27 June 2024
Posted
Jun 27, 2024
10.26434/chemrxiv-2024-vvxlx-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and Post-Assembly Modifications of Dynamic Covalent Boronic Ester [2]Rotaxanes

, Authors: Jingjing Yu, Marius Gaedke, Satyajit Das, Daniel L. Stares, Christoph A. Schalley, Fredrik Schaufelberger
Version undefined posted 27 June 2024
Posted
Jun 27, 2024
10.26434/chemrxiv-2023-v95p8-v2
 
Category: Catalysis
,
Working Paper
, Title:

The Stability and Dynamics of Zeolite-Confined Gold Nanoclusters

, Authors: Siddharth Sonti, Chenghan Sun, Zekun Chen, Robert Kowalski, Joseph Kowalski, Davide Donadio, Surl-Hee Ahn, Ambarish Kulkarni
Version undefined posted 27 June 2024
Posted
Jun 27, 2024
10.26434/chemrxiv-2023-hfpqg-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Towards a universal method for middle-down analysis of antibodies via proton transfer charge reduction – Orbitrap mass spectrometry

, Authors: Ryan Oates, Linda Lieu, Jake Kline, Christopher Mullen, Kristina Srzentić, Romain Huguet, Graeme McAlister, Jingjing Huang, David Bergen, Rafael Melani, Vlad Zabrouskov, Kenneth Durbin, John Syka, Luca Fornelli
Version undefined posted 27 June 2024
Posted
Jun 27, 2024
10.26434/chemrxiv-2024-jn35r
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Enhanced payload localization in antibody-drug conjugates using a middle-down mass spectrometry approach with proton transfer charge reduction

, Authors: Linda Lieu, Cynthia Nagy, Jingjing Huang, Christopher Mullen, Graeme McAlister, Vlad Zabrouskov, Kristina Srzentić, Kenneth Durbin, Rafael Melani, Luca Fornelli
Version undefined posted 27 June 2024
Posted
Jun 27, 2024
10.26434/chemrxiv-2024-qm5lh
 
Category: Organic Chemistry
,
Working Paper
, Title:

Mechanochemical Halogenations of Sydnones and Rearrangement to 1,3,4-Oxadiazolin-2-ones

, Authors: Florian Luttringer, Nicolas Pétry, Eric Clot, Xavier Bantreil, Frédéric Lamaty
Version undefined posted 27 June 2024
Posted
Jun 27, 2024
10.26434/chemrxiv-2024-h3l2p
 
Category: Catalysis
,
Working Paper
, Title:

Non-hydrolytic sol-gel synthesis of amine-functionalized silica: Template- and catalyst-free preparation of mesoporous catalysts for CO2 valorization

, Authors: Thai Bui, Tomas Pokorny, Petr Machac, Zdenek Moravec, Eva Domincova Bergerova, Ales Styskalik
Version undefined posted 27 June 2024
Posted
Jun 27, 2024
10.26434/chemrxiv-2024-16fgv
 
Category: Materials Science
,
Working Paper
, Title:

Magnetic and transport properties of cubic Fe1-xZnxO solid solutions with a rock salt structure synthesized at high pressure

, Authors: Petr S. Sokolov, Andrey N. Baranov, Evgeny P. Skipetrov, Vladimir L. Solozhenko
Version undefined posted 27 June 2024
Posted
Jun 27, 2024
10.26434/chemrxiv-2024-x61b2
 
Category: Catalysis
,
Working Paper
, Title:

Hydrogenation of Alkenes Catalyzed by Mn(I) Alkyl Complexes Bearing NHC Phosphine Ligands

, Authors: Daniel Zobernig, Berthold Stoeger, Luis Veiros, Karl Kirchner
Version undefined posted 27 June 2024
Posted
Jun 27, 2024
10.26434/chemrxiv-2024-lsv3f
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Automated One-pot Library Synthesis with Aldehydes as Radical Precursors

, Authors: Adrián Luguera Ruiz, Brenda Pijper, Maria Lourdes Linares, Santiago Cañellas, Stefano Protti, Maurizio Fagnoni, Jesus Alcazar
Version undefined posted 27 June 2024
Posted
Jun 27, 2024
10.26434/chemrxiv-2024-xcjgq
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Docking-Based Computational Analysis of Guava (Psidium guajava) Leaves Derived Bioactive Compounds as Coagulation Factor IXa Inhibitor

, Authors: Joseph De Luna, Shanahi Chelledie Gonzales, Jimuel Jan Nuqui
Version undefined posted 27 June 2024
Posted
Jun 27, 2024
10.26434/chemrxiv-2024-v0h7j
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Dissecting Transmetalation Reactions at the Molecular Level: Aryl Transfer in Copper-Tetraarylborate Complexes

, Authors: Finn Kraft, Marcel Sommer, Alexandr Y. Pereverzev, Jana Roithová, Thomas Auth, Konrad Koszinowski
Version undefined posted 27 June 2024
Posted
Jun 27, 2024
10.26434/chemrxiv-2024-j4dsz
 
Category: Materials Science
,
Working Paper
, Title:

ATLAS-MAP: An Automated Test Station for Gated Electronic Transport Measurements

, Authors: Amber Walton, Michael Manno, Paul Dauenhauer, Daniel Frisbie, Daniel McDonald
Version undefined posted 28 June 2024
Posted
Jun 28, 2024
10.26434/chemrxiv-2024-nsdlf
 
Category: Organic Chemistry
,
Working Paper
, Title:

Zweifel Olefination for C-Glycosylation

, Authors: Florian Trauner, Bilel Boutet, Fabian Pilz, Verena Weber, dorian didier
Version undefined posted 28 June 2024
Posted
Jun 28, 2024
10.26434/chemrxiv-2024-hpk8g
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Why are some pnictogen(III) pincer complexes planar and others pyramidal?

, Authors: Tyler Hannah, Tamina Kirsch, Saurabh Chitnis
Version undefined posted 28 June 2024
Posted
Jun 28, 2024
10.26434/chemrxiv-2024-xwklk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective total synthesis of lycoposerramine W through late-stage nitrogen deletion

, Authors: Kenta Yokoi, Hans Renata
Version undefined posted 28 June 2024
Posted
Jun 28, 2024
10.26434/chemrxiv-2024-pp1wv
 
Category: Catalysis
,
Working Paper
, Title:

Synthesis, Characterization, and Catalytic CO2 Reduction Reactivity of Ruthenium CNC Pincer Complexes Containing Macrocyclic or Long Chain Wingtips

, Authors: Weerachai Silprakob, Jannatul Ferdous, Sanjit Das, Fengrui Qu, Jonah Jurss, Elizabeth Papish
Version undefined posted 28 June 2024
Posted
Jun 28, 2024
10.26434/chemrxiv-2024-dgtk3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Machine-Learning-based Investigation of Atomic Packing Effects: Chemical Pressures at the Extremes of Intermetallic Complexity

, Authors: Jonathan Van Buskirk, Gordon Peterson, Daniel Fredrickson
Version undefined posted 28 June 2024
Posted
Jun 28, 2024
10.26434/chemrxiv-2024-97gwk
 
Category: Physical Chemistry
,
Working Paper
, Title:

Excited State Electronic Structure of Dimethyl Disulfide Involved in Photodissociation at ∼200 nm

, Authors: Varun Rishi, Neil Cole-Filipiak, Krupa Ramasesha, Laura McCaslin
Version undefined posted 28 June 2024
Posted
Jun 28, 2024
10.26434/chemrxiv-2024-7q00c
 
Category: Materials Chemistry
,
Working Paper
, Title:

Guiding the rational design of biocompatible metal-organic frameworks for drug delivery

, Authors: Dhruv Menon, David Fairen-Jimenez
Version undefined posted 28 June 2024
Posted
Jun 28, 2024
10.26434/chemrxiv-2024-r43k9-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Leveraging our Teacher’s Experience to Improve Machine Learning: Application to pKa Prediction

, Authors: Jérôme Genzling, Ziling Luo, Benjamin Weiser, Nicolas Moitessier
Version undefined posted 28 June 2024
Posted
Jun 28, 2024
10.26434/chemrxiv-2024-bpd53-v2
 
Category: Catalysis
,
Working Paper
, Title:

Kinetic Investigation on Solvating Alkylamine Hofmann Elimination over Brønsted Acidic Zeolites

, Authors: Han Chen, Omar Abdelrahman
Version undefined posted 28 June 2024
Posted
Jun 28, 2024
10.26434/chemrxiv-2024-60p6l
 
Category: Nanoscience
,
Working Paper
, Title:

Imaging Dissolution Dynamics of Individual NaCl Nanoparticles during Deliquescence with In Situ Transmission Electron Microscopy

, Authors: Yuhang Wang, Dewansh Rastogi, Kotiba Malek, Jiayue Sun, Martin Ahn, Akua Asa-Awuku, Taylor Woehl
Version undefined posted 28 June 2024
Posted
Jun 28, 2024
10.26434/chemrxiv-2024-3qzqx
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Leveraging ion-ion and ion-photon reactions to improve the sequencing of proteins carrying multiple disulfide bonds: the human serum albumin case study

, Authors: Linda Lieu, Joshua Hinkle, John Syka, Luca Fornelli
Version undefined posted 28 June 2024
Posted
Jun 28, 2024
10.26434/chemrxiv-2024-fdzkf
 
Category: Materials Science
,
Working Paper
, Title:

Tunable Lotus Leaf Effect by 3D-printed stretchable objects

, Authors: Noa Trink, Shlomo Magdassi
Version undefined posted 28 June 2024
Posted
Jun 28, 2024
10.26434/chemrxiv-2024-0wlvp
 
Category: Materials Chemistry
,
Working Paper
, Title:

On the prospects of high-entropy organic A-site halide perovskites

, Authors: Fernando Brondani Minussi, Eudes Borges Araújo
Version undefined posted 28 June 2024
Posted
Jun 28, 2024
10.26434/chemrxiv-2024-xcs1m
 
Category: Materials Chemistry
,
Working Paper
, Title:

Probing the Influence of Boron Nitride Doping on the Two-Dimensional qHP C60 Monolayer: An Investigation Integrating First-Principles and Classical Approaches

, Authors: Sushma Yadav, Suchetana Sadhukhan, VIVEK YADAV
Version undefined posted 28 June 2024
Posted
Jun 28, 2024
10.26434/chemrxiv-2024-mzs2z
 
Category: Organometallic Chemistry
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Working Paper
, Title:

A six-legged piano stool dysprosium single-molecule magnet

, Authors: Sophie Corner, William Blackmore, Gemma Gransbury, George Whitehead, Nicholas Chilton, David Mills
Version undefined posted 28 June 2024
Posted
Jun 28, 2024
10.26434/chemrxiv-2024-5c2gq
 
Category: Polymer Science
,
Working Paper
, Title:

Synergistic Processes for Enhanced Functionality and Microstructure Engineering in PVDF-based Systems

, Authors: Joulia Housseini, Florian Le Goupil, Kaili Xie, Georges Hadziioannou, Guillaume Fleury
Version undefined posted 28 June 2024
Posted
Jun 28, 2024
10.26434/chemrxiv-2024-rvf5l
 
Category: Materials Chemistry
,
Working Paper
, Title:

Computational screening for clathrates among predicted crystal structures

, Authors: Jonas Nyman, Graeme M. Day, Peter Ahlström
Version undefined posted 28 June 2024
Posted
Jun 28, 2024
10.26434/chemrxiv-2024-qvfqj
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

ATP-triggered Fe(CN)2CO synthon transfer from the maturase HypCD to the active site of apo-[NiFe]-hydrogenase

, Authors: Anna Kwiatkowksi, Giorgio Caserta, Anne-Christine Schulz, Stefan Frielingsdorf, Vladimir Pelmenschikov, Kilian Weisser, Adam Belsom, Juri Rappsilber, Ilya Sergueev, Christian Limberg, Maria-Andrea Mroginski, Ingo Zebger, Oliver Lenz
Version undefined posted 28 June 2024
Posted
Jun 28, 2024
10.26434/chemrxiv-2024-3dx2g
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Impact of the halogen PB radii in the estimation of protein-ligand binding energies using MM-PBSA calculations

, Authors: Andreia Fortuna, Paulo J. Costa
Version undefined posted 28 June 2024
Posted
Jun 28, 2024
10.26434/chemrxiv-2024-l32nf
 
Category: Polymer Science
,
Working Paper
, Title:

Ambient Cationic Ring-opening Polymerization of Dibenzo[c,e]oxepine-5(7H)-thione (DOT): Thermal and Nucleophile-initiated Depolymerization

, Authors: Swarnali Neogi, Qamar un Nisa, Rohani Abu Bakar, Nathaniel Bingham, Peter Roth
Version undefined posted 28 June 2024
Posted
Jun 28, 2024
10.26434/chemrxiv-2024-198l5
 
Category: Catalysis
,
Working Paper
, Title:

A Bulk Phase Transformation Drives Ammonia Synthesis on Barium Hydride

, Authors: Axel Tosello Gardini, Umberto Raucci, Michele Parrinello
Version undefined posted 28 June 2024
Posted
Jun 28, 2024
10.26434/chemrxiv-2024-3n866
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Modelling ligand exchange in metal complexes with machine learning potentials

, Authors: Veronika Juraskova, Gers Tusha, Hanwen Zhang, Lars Schäfer, Fernanda Duarte
Version undefined posted 28 June 2024
Posted
Jun 28, 2024
10.26434/chemrxiv-2024-6lvk7
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electrochemical Synthesis of the in human S-oxide metabolites of phenothiazine containing Anti-Psychotic Medications

, Authors: Ridho Asra, Aigul Malmakova, Alan Jones
Version undefined posted 28 June 2024
Posted
Jun 28, 2024
10.26434/chemrxiv-2024-32xrs-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Incorporating Azaheterocycle Functionality in Aerobic, Copper-Catalyzed Aminooxygenation of Alkenes

, Authors: Ethan DeCicco, Neively Tlapale-Lara, Shauna Paradine
Version undefined posted 28 June 2024
Posted
Jun 28, 2024
10.26434/chemrxiv-2024-8ptxs
 
Category: Organic Chemistry
,
Working Paper
, Title:

ELNdataBridge: Facilitating Data Exchange and Collaboration by Linking Electronic Lab Notebooks via API

, Authors: Martin Starman, Fabian Kirchner, Martin Held, Catriona Eschke, Sayed-Ahmad Sahim, Regine Willumeit-Römer, Nicole Jung, Stefan Bräse
Version undefined posted 28 June 2024
Posted
Jun 28, 2024
10.26434/chemrxiv-2024-41gh4
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Organic aerosol formation from 222 nm germicidal light: ozone-initiated vs. non-ozone pathways

, Authors: Matthew Goss, Jesse Kroll
Version undefined posted 28 June 2024
Posted
Jun 28, 2024
10.26434/chemrxiv-2024-j0vp9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A multi-dimensional systems biology approach to elucidate the mechanism of action of Mycobacterium tuberculosis γ-carbonic anhydrase inhibitors

, Authors: Ashok Aspatwar, Ajay Manaithiya, Ratul Bhowmik, Kunal Bhattacharya, Rajarshi Ray, Sagar Singh Shyamal, Fabrizio Carta, Claudiu Supuran, Seppo Parkkila
Version undefined posted 28 June 2024
Posted
Jun 28, 2024
10.26434/chemrxiv-2024-w6qcj
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Light-Matter Interaction Hamiltonians in Cavity Quantum Electrodynamics

, Authors: Michael Taylor, Arkajit Mandal, Pengfei Huo
Version undefined posted 28 June 2024
Posted
Jun 28, 2024
10.26434/chemrxiv-2024-dklxd
 
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