Archive | ChemRxiv | Cambridge Open Engage

Biological and Medicinal Chemistry

Working Paper

Intracellular Delivery and Deep Tissue Penetration of Nucleoside Triphosphates using Photocleavable Covalently Bound Dendritic Polycations

Jiahui Ma, Johanna Wehrle, Lina Lorenzen, Christoph Popp, Dennis Frank, Wolfgang Driever, Robert Grosse, Henning Jessen

Version undefined posted 03 October 2023

Posted

Oct 03, 2023

10.26434/chemrxiv-2023-221r5

Theoretical and Computational Chemistry

Working Paper

Inhibitory Potential of Furanocoumarins Against Cyclin Dependent Kinase 4 Using Integrated Docking, MD and ONIOM Methods

Srutishree Sarma, Dikshita Dowerah, Moumita Basumatary, Ambalika Phonglo, Ramesh Chandra Deka

Version undefined posted 03 October 2023

Posted

Oct 03, 2023

10.26434/chemrxiv-2023-90n1q

Materials Science

Review

Defects in 3D Printing and Strategies to Enhance Quality of FFF Additive Manufacturing. A Review

Kirill Erokhin, Sergei Naumov, Valentine Ananikov

Version undefined posted 03 October 2023

Posted

Oct 03, 2023

10.26434/chemrxiv-2023-lw1ns

Inorganic Chemistry

Working Paper

A facile preparation of N-heterocyclic olefins: ring-opening polymerization of β-butyrolactone and frustrated Lewis pair reactivity

Natesan Mannangatti Rajendran, Qi Lu, Jean Bouffard

Version undefined posted 03 October 2023

Posted

Oct 03, 2023

10.26434/chemrxiv-2023-fzbvb

Theoretical and Computational Chemistry

Working Paper

Addressing sub-optimal poses in non-equilibrium alchemical calculations

Maurice Karrenbrock, Valerio Rizzi, Piero Procacci, Francesco Luigi Gervasio

Version undefined posted 03 October 2023

Posted

Oct 03, 2023

10.26434/chemrxiv-2023-29682

Biological and Medicinal Chemistry

Working Paper

Development of First-in-Class Dual Sirt2/HDAC6 Inhibitors as Molecular Tools for Dual Inhibition of Tubulin Deacetylation

Laura Sinatra, Anja Vogelmann, Florian Friedrich, Margarita Tararina, Emilia Neuwirt, Arianna Colcerasa, Philipp König, Lara Toy, Talha Yesiloglu, Sebastian Hilscher, Lena Gaitzsch, Niklas Papenkordt, Shiyang Zhai, Lin Zhang, Christophe Romier, Oliver Einsle, Wolfgang Sippl, Mike Schutkowski, Olaf Groß, Gerd Bendas, David Christianson, Finn Hansen, Manfred Jung, Matthias Schiedel

Version undefined posted 03 October 2023

Posted

Oct 03, 2023

10.26434/chemrxiv-2023-dpx9n-v3

Catalysis

Working Paper

Chiral bifunctional NHC/guanidine ligands for asymmetric hydrogenation

Mahadeb Gorai, Teichert Johannes

Version undefined posted 03 October 2023

Posted

Oct 03, 2023

10.26434/chemrxiv-2023-k9lwz

Theoretical and Computational Chemistry

Working Paper

Quantum Magnifying Glass for Chemistry at the Nanoscale

Katja-Sophia Csizi, Miguel Steiner, Markus Reiher

Version undefined posted 03 October 2023

Posted

Oct 03, 2023

10.26434/chemrxiv-2023-t10sc

Catalysis

Working Paper

Palladium-Catalyzed, Highly Regio-, Stereo-, and Enantioselective Anti-Carboxylation of Unactivated Internal Allenes

Prajyot Jayadev Nagtilak, Manoj V. Mane, Deveen Rajeshbhai Hirapara, Akshat Jain, Manmohan Kapur

Version undefined posted 03 October 2023

Posted

Oct 03, 2023

10.26434/chemrxiv-2023-rgc7x

Physical Chemistry

Working Paper

Rediscovering the particle in a box: Machine learning regression analysis for hypothesis generation in physical chemistry lab

Elizabeth Thrall, Fernando Martinez Lopez, Thomas Egg, Seung Eun Lee, Joshua Schrier, Yijun Zhao

Version undefined posted 03 October 2023

Posted

Oct 03, 2023

10.26434/chemrxiv-2023-9gkk4-v2

Physical Chemistry

Working Paper

Electronic Relaxation Mechanism of 9-Methyl-2,6-Diaminopurine and 2,6-Diaminopurine-2’-Deoxyribose in Solution

Luis A. Ortiz-Rodríguez, Naishka E. Caldero-Rodríguez, Sourav K. Seth, Karitza Díaz-González, Carlos Crespo-Hernández

Version undefined posted 03 October 2023

Posted

Oct 03, 2023

10.26434/chemrxiv-2023-d5mn9

Materials Science

Working Paper

TomoSuitePY: A Pythonic Workflow for Noisy and Sparse Angle Tomography

William Judge, Vincent De Andrade, Tekin Bicer, Francesco De Carlo, Jordi Cabana, Eva Allen

Version undefined posted 03 October 2023

Posted

Oct 03, 2023

10.26434/chemrxiv-2023-xvtmq

Chemical Engineering and Industrial Chemistry

Working Paper

Methods for spatial extrapolation of methane measurements in constructing regional estimates from sample populations

Colette Schissel, David Allen, Howard Dieter

Version undefined posted 03 October 2023

Posted

Oct 03, 2023

10.26434/chemrxiv-2023-zcqnq-v2

Theoretical and Computational Chemistry

Working Paper

Nuclear Quantum Effects in Gas-Phase 2-Fluoroethanol

Mrinal Arandhara, Sai G. Ramesh

Version undefined posted 03 October 2023

Posted

Oct 03, 2023

10.26434/chemrxiv-2023-l9dt9-v2

Biological and Medicinal Chemistry

Working Paper

Convergent Synthesis of a Hexadecavalent Heterobifunctional ABO Blood Group Glycoconjugate

Gour Chand Daskhan, Hanh-Thuc Ton Tran, Christopher W Cairo

Version undefined posted 03 October 2023

Posted

Oct 03, 2023

10.26434/chemrxiv-2023-8ct0c

Chemical Engineering and Industrial Chemistry

Working Paper

Life cycle comparison of industrial-scale lithium-ion battery recycling and mining supply chains

Michael Machala, Xi Chen, Samantha Bunke, Gregory Forbes, Akarys Yegizbay, Jacques de Chalendar, Inês Azevedo, Sally Benson, William Tarpeh

Version undefined posted 03 October 2023

Posted

Oct 03, 2023

10.26434/chemrxiv-2023-qwmb2-v4

Organic Chemistry

Working Paper

Formaldehyde-mediated Hydride Liberation of Alkylamines for Intermolecular Reactions in HFIP

Shaokun Cai, Hong Tang, Bo Li, Yingbo Shao, Danqi Zhang, Hanliang Zheng, Xin Chu, Gang He, Xiao-Song Xue, Gong Chen

Version undefined posted 03 October 2023

Posted

Oct 03, 2023

10.26434/chemrxiv-2023-jm4hk

Organic Chemistry

Working Paper

Enantioselective photocatalytic synthesis of bicyclo[2.1.1]hexanes as orthodisubstituted benzene bioisosteres with improved biological activity

Pablo Garrido-Garcia, Irene Quiros, Paula Milan-Rois, Alvaro Somoza, Israel Fernandez, Thomas Rigotti, Mariola Tortosa

Version undefined posted 03 October 2023

Posted

Oct 03, 2023

10.26434/chemrxiv-2023-f5ll4

Organic Chemistry

Working Paper

Extended voltage imaging in cardiomyocytes with a triplet state quencher-stabilized silicon rhodamine

Kayli Martinez, Nels Gerstner, Samantha Yang, Evan Miller

Version undefined posted 03 October 2023

Posted

Oct 03, 2023

10.26434/chemrxiv-2023-nmf04

Theoretical and Computational Chemistry

Working Paper

Key Molecular Descriptors Distinguishing Between Synthetic and Natural Products

Nathaniel Thomas, Sweekrit Bhatnagar, Avirral Agarwal, Anya Iyer, Niranjana Sankar, Manav Bhargava, Spencer Ye, Edwin Li, Ritam Nandi, Edward Njoo, Robert Downing

Version undefined posted 03 October 2023

Posted

Oct 03, 2023

10.26434/chemrxiv-2023-t2lwf

Materials Chemistry

Working Paper

Massive Molecular Motion in Crystal Lattice Leads to an Unexpected Product in a Topochemical Polymerization

Kana Sureshan, Khazeber Ravichandran, Gautham Kana

Version undefined posted 03 October 2023

Posted

Oct 03, 2023

10.26434/chemrxiv-2023-1ztq6

Organic Chemistry

Working Paper

Copper-Catalyzed Cross-Coupling of Organozincs with Carboxylic Acids via Acyloxyphosphonium Ions: Direct Access to (fluoro)Ketones

Md Nirshad Alam, Aanya Jindal, Daniel J. Hubin, Morgan L. Haynes, Nicholas Edwards, Tomohiro Kimura, Socrates B. Munoz

Version undefined posted 03 October 2023

Posted

Oct 03, 2023

10.26434/chemrxiv-2023-7g1gp

Theoretical and Computational Chemistry

Working Paper

Computational Screening of Photodynamics of Transition-Metal Complexes

Nóra Kovács, Patrick Zobel

Version undefined posted 03 October 2023

Posted

Oct 03, 2023

10.26434/chemrxiv-2023-mbh7p

Polymer Science

Working Paper

Network Polymer Properties Engineered through Polymer Backbone Dispersity and Structure

Ibrahim O. Raji, Obed J. Dodo, Nirob K. Saha, Mary Eisenhart, Kevin M. Miller, Richard Whitfield, Athina Anastasaki, Dominik Konkolewicz

Version undefined posted 03 October 2023

Posted

Oct 03, 2023

10.26434/chemrxiv-2023-6ngm1

Theoretical and Computational Chemistry

Working Paper

Distilling Coarse-Grained Representations of Molecular Electronic Structure with Continuously Gated Message Passing

Charlie Maier, Chun-I Wang, Nicholas Jackson

Version undefined posted 03 October 2023

Posted

Oct 03, 2023

10.26434/chemrxiv-2023-kfr9g

Biological and Medicinal Chemistry

Working Paper

FAME.AL: Site-of-metabolism prediction with active learning

Ya Chen, Thomas Seidel, Roxane Axel Jacob, Steffen Hirte, Angelica Mazzolari, Alessandro Pedretti, Giulio Vistoli, Thierry Langer, Filip Miljković, Johannes Kirchmair

Version undefined posted 03 October 2023

Posted

Oct 03, 2023

10.26434/chemrxiv-2023-4dnf1

Theoretical and Computational Chemistry

Working Paper

Deep Learning Based Anticancer Drug Combination Discovery Through Natural Compounds and Pharmaceutical Drugs

Elton Cao

Version undefined posted 03 October 2023

Posted

Oct 03, 2023

10.26434/chemrxiv-2023-85w9x

Theoretical and Computational Chemistry

Working Paper

A Simple Electron-Density Based Force Field Model for High-Energy Interactions between Atoms and Molecules

José Romero, Paulo Limão-Vieira, Kersti Hermansson, Michael Probst

Version undefined posted 03 October 2023

Posted

Oct 03, 2023

10.26434/chemrxiv-2023-c6qp1-v3

Analytical Chemistry

Working Paper

Resolving metal binding properties within subunits of a multimeric enzyme Mnx by surface induced dissociation and native ion mobility mass spectrometry

Deseree Reid, Stephanie Thibert, Jesse Wilson, Alexandra Soldatova, Bradley Tebo, Thomas Spiro, Mowei Zhou

Version undefined posted 03 October 2023

Posted

Oct 03, 2023

10.26434/chemrxiv-2023-2tcvb

Nanoscience

Working Paper

Utilizing an Improved EXAFS Structure Analysis Method to Reveal Site-Specific Bonding Properties of Ag44(SR)30 Nanoclusters

Ziyi Chen, Daniel Chevrier, Brian Conn, Terry Bigioni, Peng Zhang

Version undefined posted 03 October 2023

Posted

Oct 03, 2023

10.26434/chemrxiv-2023-1pz58

Materials Science

Working Paper

Fostering Κ-carrageenan Hydrogels with the Power of Natural Crosslinkers: A Comparison between Tender Coconut Water and Potassium Chloride for Antibacterial Therapy

Atharva Markale, Tarun Mateti, Likhith K., S. Supriya Bhatt, Rajesh K. M., Vishwanath Managuli, Manasa Nune, Ritu Raval, Pradeep Kumar, Goutam Thakur

Version undefined posted 04 October 2023

Posted

Oct 04, 2023

10.26434/chemrxiv-2023-q7st6

Theoretical and Computational Chemistry

Working Paper

Unraveling the Intricacies of Surface Salt Formation on Mg(0001): Implications for Chloride-Ion Batteries

Kanchan Sarkar, Darius Hübner, Daniel Stottmeister, Axel Gross

Version undefined posted 04 October 2023

Posted

Oct 04, 2023

10.26434/chemrxiv-2023-hs8t9

Chemical Engineering and Industrial Chemistry

Working Paper

Modelling the solubility of gases in aqueous solutions in the context of renewable energy production with focus on geothermal plants, energy storage, and carbon sequestration

Maria Bonto, Anders Andreasen

Version undefined posted 04 October 2023

Posted

Oct 04, 2023

10.26434/chemrxiv-2023-4hgnm

Catalysis

Working Paper

Oxygen Sensitivity of [FeFe]-Hydrogenase: A Comparative Study of Active Site Mimics Inside vs Outside the Enzyme

Shanika Yadav, Rieke Haas, Esma Birsen Boydas, Michael Römelt, Thomas Happe, Ulf-Peter Apfel, Sven Stripp

Version undefined posted 04 October 2023

Posted

Oct 04, 2023

10.26434/chemrxiv-2021-d91v1-v2

Energy

Working Paper

Exploiting Grain Boundary Diffusion to Minimize Dendrite Formation in Lithium Metal-Solid State Batteries

Jeong Seop Yoon, Hafeez Sulaimon, Donald J. Siegel

Version undefined posted 04 October 2023

Posted

Oct 04, 2023

10.26434/chemrxiv-2023-sx2hz-v2

Materials Science

Working Paper

Structural control of plasmon resonance in molecularly linked metal oxide nanocrystal gel assemblies

Jiho Kang, Zachary M. Sherman, Diana L. Conrad, Hannah S. N. Crory, Manuel N. Dominguez, Stephanie A. Valenzuela, Eric V. Anslyn, Thomas M. Truskett, Delia J. Milliron

Version undefined posted 04 October 2023

Posted

Oct 04, 2023

10.26434/chemrxiv-2023-7zxj8

Physical Chemistry

Working Paper

Soluble Thiabendazolium Salts with Anthelminthic Properties

Lida Aeindartehran, Jonathan Lefton, Jewel Burleson, Daniel Unruh, Tomce Runcevski

Version undefined posted 04 October 2023

Posted

Oct 04, 2023

10.26434/chemrxiv-2023-gz05h

Theoretical and Computational Chemistry

Working Paper

A database of molecular properties integrated in the Materials Project

Evan Walter Clark Spotte-Smith, Orion Archer Cohen, Samuel Blau, Jason Munro, Ruoxi Yang, Rishabh Guha, Hetal Patel, Sudarshan Vijay, Patrick Huck, Ryan Kingsbury, Matthew Horton, Kristin Persson

Version undefined posted 04 October 2023

Posted

Oct 04, 2023

10.26434/chemrxiv-2023-tz7x8-v3

Theoretical and Computational Chemistry

Working Paper

Intersystem Crossing as Vibronically-Induced Phonon Emission and Absorption Processes: A Unified View of Nonradiative Transitions in a Molecule

Wataru Ota, Motoyuki Uejima, Naoki Haruta, Tohru Sato

Version undefined posted 04 October 2023

Posted

Oct 04, 2023

10.26434/chemrxiv-2023-zn0qw

Theoretical and Computational Chemistry

Working Paper

“On-the-fly” Crystal: How to reliably and automatically characterize and construct potential energy surfaces

Mahdi Aarabi, Ankit Pandey, Bill Poirier

Version undefined posted 04 October 2023

Posted

Oct 04, 2023

10.26434/chemrxiv-2023-6tz43

Polymer Science

Working Paper

Unraveling non-uniform strain-induced crystallization near a crack tip in natural rubber

Kenji Urayama, Thanh-Tam Mai, Tomohiro Yasui, Ruito Tanaka, Hiroyasu Masunaga, Taizo Kabe, Katsuhiko Tsunoda, Shinichi Sakurai

Version undefined posted 04 October 2023

Posted

Oct 04, 2023

10.26434/chemrxiv-2023-k695d

Theoretical and Computational Chemistry

Working Paper

Gaussian Attractive Potential for Carboxylate/Cobalt Surface Interactions

Xiaojing WU, Stephan N. Steinmann, Carine Michel

Version undefined posted 04 October 2023

Posted

Oct 04, 2023

10.26434/chemrxiv-2023-pq39k-v2

Inorganic Chemistry

Working Paper

Water and Air Stable Copper(I) Complexes of Tetracationic Catenane Ligands for Oxidative C–C Cross-Coupling

Man Pang Tang, Yulin Deng, Yixiang Shi, Samuel Kin-Man Lai, Xin-Yu Pang, Chunyu Liu, Wei Jiang, Lihui Zhu, Ho Yu Au-Yeung

Version undefined posted 04 October 2023

Posted

Oct 04, 2023

10.26434/chemrxiv-2023-jbd2z

Theoretical and Computational Chemistry

Working Paper

TransPTM: a Transformer-Based Model for Non-Histone Acetylation Site Prediction

Lingkuan Meng, Xingjian Chen, Ke Cheng, Nanjun Chen, Zetian Zheng, Fuzhou Wang, Hongyan Sun, Ka-Chun Wong

Version undefined posted 04 October 2023

Posted

Oct 04, 2023

10.26434/chemrxiv-2023-txhw5

Theoretical and Computational Chemistry

Working Paper

Small-occupation density functional correlation energy correction to wavefunction approximations

José Aarón Rodríguez-Jiménez, Abel Carreras, David Casanova

Version undefined posted 04 October 2023

Posted

Oct 04, 2023

10.26434/chemrxiv-2023-m5dgh

Catalysis

Working Paper

The role of dynamics in heterogeneous catalysis: surface diffusivity and N2 decomposition on Fe(111)

Luigi Bonati, Daniela Polino, Cristina Pizzolitto, Pierdomenico Biasi, Rene Eckert, Stephan Reitmeier, Robert Schlögl, Michele Parrinello

Version undefined posted 04 October 2023

Posted

Oct 04, 2023

10.26434/chemrxiv-2023-mlmwv-v2

Theoretical and Computational Chemistry

Working Paper

Automated Quantum Chemistry for Estimating Nucleophilicity and Electrophilicity with Applications to Retrosynthesis and Covalent Inhibitors

Nicolai Ree, Andreas H. Göller, Jan H. Jensen

Version undefined posted 04 October 2023

Posted

Oct 04, 2023

10.26434/chemrxiv-2023-pd395

Analytical Chemistry

Working Paper

Broadband APT (BAPT): a Versatile APT Experiment with Improved J-Compensation and Optimal Suppression of Artifacts in Cq-only Spectra

Peter Bigler, Ilche Gjuroski, julien Furrer

Version undefined posted 04 October 2023

Posted

Oct 04, 2023

10.26434/chemrxiv-2023-z49qp

Materials Science

Working Paper

A Comparative Study of Mixed Phosphate-Pyrophosphate Materials for Aqueous and Non-Aqueous Na-ion Batteries

Gintarė Gečė, Maider Zarrabeitia, Jurgis Pilipavičius, Stefano Passerini, Linas Vilčiauskas

Version undefined posted 04 October 2023

Posted

Oct 04, 2023

10.26434/chemrxiv-2023-t5b07

Physical Chemistry

Working Paper

Quantifying the Ultrafast and Steady-State Molecular Reduction Potential of a Plasmonic Photocatalyst

Christopher Warkentin, Renee Frontiera

Version undefined posted 04 October 2023

Posted

Oct 04, 2023

10.26434/chemrxiv-2022-p8vk2-v2

Theoretical and Computational Chemistry

Working Paper

Computing the relative affinity of chlorophylls 𝘢 and 𝘣 to light-harvesting complex II

Gehan A. Ranepura, Junjun Mao, Josh V. Vermaas, Jimin Wang, Christopher J. Gisriel, Rongmei Wei, Jose Ortiz-Soto, MD Raihan Uddin, Muhamed Amin, Gary W. Brudvig, Marilyn R. Gunner

Version undefined posted 04 October 2023

Posted

Oct 04, 2023

10.26434/chemrxiv-2023-hsc1f-v2

Catalysis

Working Paper

Trace Fe in alkaline electrolyte governs the OER activity of perovskite LaNiO3 and La2NiO4 via interaction with redox-active surface NiOxHy formed by applied bias.

Liam Twight, Ally Tonsberg, Samji Samira, Kunal Velinkar, Kora Dumpert, Yinqing Ou, Le Wang, Eranda Nikolla, Shannon Boettcher

Version undefined posted 04 October 2023

Posted

Oct 04, 2023

10.26434/chemrxiv-2023-0rd31

Theoretical and Computational Chemistry

Working Paper

Building Chemical Intuition About Physicochemical Properties of C8-Per-/Poly-fluoroalkyl Carboxylic Acids Through Computational Means

Jonathan Antle, Michael Larock, Zackary Falls, Carla Ng, Ekin Atilla-Gokcumen, Diana Aga, Scott Simpson

Version undefined posted 04 October 2023

Posted

Oct 04, 2023

10.26434/chemrxiv-2023-jnpqg

Biological and Medicinal Chemistry

Working Paper

Artificial nucleotide codons for enzymatic DNA synthesis

Nazarii Sabat, Andreas Stämpfli, Marie Flamme, Steven Hanlon, Serena Bisagni, Filippo Sladojevich, Kurt Püntener, Marcel Hollenstein

Version undefined posted 04 October 2023

Posted

Oct 04, 2023

10.26434/chemrxiv-2023-s4988

Organic Chemistry

Working Paper

A Serine Ligation Method Based on Mitsunobu Reaction and O-to-N Acyl Transfer

Regina So, Braxton Felix, Ankur Jalan, Michael Kopach, Steven Castle

Version undefined posted 04 October 2023

Posted

Oct 04, 2023

10.26434/chemrxiv-2023-49gtb

Theoretical and Computational Chemistry

Working Paper

Effect of ligand and shell densities on surface structure of core-shell nanoparticles self-assembled from function-spacer-lipid constructs

Ivan Vaskan, Veronika Dimitreva, Maxim Petoukhov, Eleonora Shtykova, Nicolai Bovin, Alexander Tuzikov, Marina Tretyak, Vladimir Oleinikov, Anton Zalygin

Version undefined posted 04 October 2023

Posted

Oct 04, 2023

10.26434/chemrxiv-2023-9s46z

Polymer Science

Working Paper

Coarse-Grained Model-Assisted Design of Optimized Polymer Prodrug Nanoparticles: A Combined Theoretical and Experimental Study

Ping Gao, Tâp Ha-Duong, Julien Nicolas

Version undefined posted 04 October 2023

Posted

Oct 04, 2023

10.26434/chemrxiv-2023-zrtdk

Biological and Medicinal Chemistry

Working Paper

Target-Specific Novel Molecules with their Recipe: Incorporating Synthesizability in the Design Process

Sowmya Ramaswamy Krishnan, Navneet Bung, Rajgopal Srinivasan, Arijit Roy

Version undefined posted 04 October 2023

Posted

Oct 04, 2023

10.26434/chemrxiv-2023-54bss

Inorganic Chemistry

Working Paper

Pushing Boundaries in Single Molecule Magnets: An Ab Initio Perspective on Harnessing Unusual Oxidation States for Unprecedented Lanthanide SMM Performance

Tanu Sharma, Abinash Swain, Gopalan Rajaraman

Version undefined posted 04 October 2023

Posted

Oct 04, 2023

10.26434/chemrxiv-2023-wpc4r

Catalysis

Working Paper

The Missing Link for Electrochemical CO2 Reduction: Classification of CO vs. HCOOH Selectivity via PCA, Reaction Pathways and Coverage Analysis

Oliver Christensen, Alexander Bagger, Jan Rossmeisl

Version undefined posted 04 October 2023

Posted

Oct 04, 2023

10.26434/chemrxiv-2023-9rg1d

Theoretical and Computational Chemistry

Working Paper

Anubis: Bayesian optimization with unknown feasibility constraints for scientific experimentation

Riley Hickman, Matteo Aldeghi, Alán Aspuru-Guzik

Version undefined posted 04 October 2023

Posted

Oct 04, 2023

10.26434/chemrxiv-2023-s5qnw

Materials Chemistry

Review

Molecular simulation approaches to study crystal nucleation from solutions: theoretical considerations and computational challenges

Aaron Finney, Matteo Salvalaglio

Version undefined posted 04 October 2023

Posted

Oct 04, 2023

10.26434/chemrxiv-2023-rb79v-v3

Materials Science

Working Paper

Elucidating the impact of Li3InCl6-coated LiNi0.8Co0.15Al0.05O₂ on the electro-chemo mechanics of Li6PS5Cl-based solid-state batteries

Feng Jin, Hung Quoc Nguyen, Laras Fadillah, Torgeir Matre Sandvik, Yu Liu, Adrian Gacia-Martin, Elena Salagre, Enrique García Michel, Dragos Stoian, Kenneth Marshall, Wouter Van Beek, Daniel Rettenwander, Mir Mehraj Ud Din, Günther Redhammer

Version undefined posted 05 October 2023

Posted

Oct 05, 2023

10.26434/chemrxiv-2023-lbp9n

Analytical Chemistry

Working Paper

Top-down Proteomics Analysis of Picogram-level Complex Samples using Spray-Capillary-Based Capillary Electrophoresis Mass Spectrometry

Zhitao Zhao, Yanting Guo, Trishika Chowdhury, Samin Anjum, Jiaxue Li, Lushuang Huang, Kellye Cupp-Sutton, Dingjing Shi, Anthony Burgett, Si Wu

Version undefined posted 05 October 2023

Posted

Oct 05, 2023

10.26434/chemrxiv-2023-0x5ss

Inorganic Chemistry

Working Paper

Selective Adsorption of Oxygen from Humid Air in a Metal–Organic Framework with Trigonal Pyramidal Copper(I) Sites

Kurtis Carsch, Adrian Huang, Matthew Dods, Surya Parker, Rachel Rohde, Henry Jiang, Yuto Yabuuchi, Sarah Karstens, Hyunchul Kwon, Romit Chakraborty, Karen Bustillo, Katie Meihaus, Hiroyasu Furukawa, Andrew Minor, Martin Head-Gordon, Jeffrey Long

Version undefined posted 05 October 2023

Posted

Oct 05, 2023

10.26434/chemrxiv-2023-21gn7

Polymer Science

Working Paper

Thermosensitive Polymer Prodrug Nanoparticles Prepared by an All-Aqueous Nanoprecipitation Process and Application to Combination Therapy

Léa Guerassimoff, Marianne Ferrere, Simon Van Herck, Samy Dehissi, Valérie Nicolas, Bruno G. De Geest, Julien Nicolas

Version undefined posted 05 October 2023

Posted

Oct 05, 2023

10.26434/chemrxiv-2023-3v8sh

Catalysis

Working Paper

Insight into Dehydrogenation of C2HX Species in Ethane Steam Reforming on Ir(100): A DFT Study

Rotimi Ore, Ruitao Wu, Lichang Wang

Version undefined posted 05 October 2023

Posted

Oct 05, 2023

10.26434/chemrxiv-2023-3p8jv

Theoretical and Computational Chemistry

Working Paper

Impact of Potential and Active-Site Environment on Single-Iron-Atom Catalyzed Electrochemical CO2 Reduction from Accurate Quantum Many-Body Simulations

Jincheng Lei, Tianyu Zhu

Version undefined posted 05 October 2023

Posted

Oct 05, 2023

10.26434/chemrxiv-2023-flw7b

Theoretical and Computational Chemistry

Working Paper

Generalized Nonequilibrium Fermi’s Golden Rule and Its Semiclassical Approximations for Electronic Transitions between Multiple States

Xiang Sun, Xiaofang Zhang, Zengkui Liu

Version undefined posted 05 October 2023

Posted

Oct 05, 2023

10.26434/chemrxiv-2023-kw15q

Materials Chemistry

Working Paper

Supramolecular Construction of a Highly Elongated π-Conjugated Structure in the Solid State: Metal-Free Click Reaction Guided by C-H Hydrogen Bonding

Shweta Yelgaonkar, Changan Li, Amy Charles, Leonard MacGillivray

Version undefined posted 05 October 2023

Posted

Oct 05, 2023

10.26434/chemrxiv-2023-3k07n

Organic Chemistry

Working Paper

14N to 15N Isotopic Exchange of Nitrogen Heteroaromatics through Skeletal Editing

G. Logan Bartholomew, Samantha L. Kraus, Lucas J. Karas, Filippo Carpaneto, Raffeal Bennett, Matthew S. Sigman, Charles S. Yeung, Richmond Sarpong

Version undefined posted 05 October 2023

Posted

Oct 05, 2023

10.26434/chemrxiv-2023-30dtw

Polymer Science

Working Paper

Mimicking charged host-defence peptides to tune antifungal activity and biocompatibility of amphiphilic polymers

Sebastian Schaefer, Daniele Melodia, Nathaniel Corrigan, Megan Lenardon, Cyrille Boyer

Version undefined posted 05 October 2023

Posted

Oct 05, 2023

10.26434/chemrxiv-2023-9c9xg

Polymer Science

Working Paper

Carboxylic Acid-Catalyzed Controlled Ring-Opening Polymerization of Sarcosine N-Carboxyanhydride: Fast Kinetics, Ultra-High Molecular Weight, and Mechanistic Insights

Shuo Wang, Ming-Yuan Lu, Si-Kang Wan, Chun-Yan Lyu, Zi-You Tian, Kai Liu, Hua Lu

Version undefined posted 05 October 2023

Posted

Oct 05, 2023

10.26434/chemrxiv-2023-v7ksw

Polymer Science

Working Paper

Accelerated and controlled polymerization of N-carboxyanhydrides catalyzed by acids

Xingliang Liu, Jing Huang, Jiaqi Wang, Haonan Sheng, Zhen Yuan, Wanying Wang, Wenbin Li, Ziyuan Song, Jianjun Cheng

Version undefined posted 05 October 2023

Posted

Oct 05, 2023

10.26434/chemrxiv-2023-906jv

Analytical Chemistry

Review

ELEMENTAL ANALYSIS OF PARTICULATE MATTER BY X-RAY FLUORESCENCE METHODS: A GREEN APPROACH TO AIR QUALITY MONITORING

Fabjola Bilo, Paola Cirelli, Laura Borgese

Version undefined posted 05 October 2023

Posted

Oct 05, 2023

10.26434/chemrxiv-2023-34g53

Nanoscience

Working Paper

A polynomial equation devised using machine learning to predict the antibacterial activity of silver nanoparticles

Tarun Mateti, Venkat Tummala, Veera Raghav Reddy Y, Rekha Gopalkrishna Pai, Praveen Kumar, Prasoon Agarwal

Version undefined posted 05 October 2023

Posted

Oct 05, 2023

10.26434/chemrxiv-2023-vc1x4

Materials Chemistry

Working Paper

Oxidation-Responsive Supramolecular Hydrogel Based on a Simple Fmoc-Cysteine Derivative Capable of Showing Autonomous Gel–sol–gel Transitions

Yuki Shintani, Hiroshi Katagiri, Masato Ikeda

Version undefined posted 05 October 2023

Posted

Oct 05, 2023

10.26434/chemrxiv-2023-s538q

Organic Chemistry

Working Paper

A Sulfur Monoxide Surrogate Designed for the Synthesis of Sulfoxides and Sulfinamides

David Austrup, Fumito Saito

Version undefined posted 05 October 2023

Posted

Oct 05, 2023

10.26434/chemrxiv-2023-v613z

Theoretical and Computational Chemistry

Working Paper

Structural Dependence of Extended Amide III Vibrations in Two-Dimensional Infrared Spectra

Julia Brüggemann, Maria Chekmeneva, Mario Wolter, Christoph Jacob

Version undefined posted 05 October 2023

Posted

Oct 05, 2023

10.26434/chemrxiv-2023-rgjms-v3

Inorganic Chemistry

Working Paper

Rigid PN Cages as 3-Dimensional Building Blocks for Crystalline or Amorphous Networked Materials

Mohsen Shayan, Maryam Abdollahi, Mason Lawrence, Etienne Guinand, Maxime Goulet, Tanner George, Jason Masuda, Michael Katz, Audrey Laventure, Saurabh Chitnis, Ulrike Werner-Zwanziger

Version undefined posted 05 October 2023

Posted

Oct 05, 2023

10.26434/chemrxiv-2023-1vnnr

Organic Chemistry

Working Paper

Comprehensive application of XFEL micro crystallography for novel organic compounds

Kiyofumi Takaba, Saori Maki-Yonekura, Ichiro Inoue, Kensuke Tono, Yasuhiro Fukuda, Yota Shiratori, Yiying Peng, Jumpei Morimoto, Satoru Inoue, Toshiki Higashino, Shinsuke Sando, Tatsuo Hasegawa, Makina Yabashi, Koji Yonekura

Version undefined posted 05 October 2023

Posted

Oct 05, 2023

10.26434/chemrxiv-2023-69p99

Analytical Chemistry

Working Paper

Thermodynamic characterization of amyloid polymorphism by Taylor dispersion analysis

Azad Farzadfard, Antonin Kunka, Thomas O. Mason, Jacob A. Larsen, Rasmus K. Norrild, Elisa Torrescasana Dominguez, Soumik Ray, Alexander K. Buell

Version undefined posted 05 October 2023

Posted

Oct 05, 2023

10.26434/chemrxiv-2023-41scv

Nanoscience

Working Paper

Mechanical Manipulation of Quantum Interference in Single-Molecule Junctions

Amit Sil, Munirah Alsaqer, Chiara Spano, Adam Larbi, Simon Higgins, Craig Robertson, Mariagrazia Graziano, Sara Sangtarash, Richard Nichols, Hatef Sadeghi, Andrea Vezzoli

Version undefined posted 05 October 2023

Posted

Oct 05, 2023

10.26434/chemrxiv-2023-5vt04

Physical Chemistry

Working Paper

Two mechanisms for the spontaneous emergence, execution, and reprogramming of chemical logic circuits

Zhen Peng, Zachary R. Adam

Version undefined posted 05 October 2023

Posted

Oct 05, 2023

10.26434/chemrxiv-2023-nlqqz-v3

Polymer Science

Working Paper

Dynamic Worm-Gel Materials as Tunable, Regenerable Adsorbents for Water Treatment

Ali Shahrokhinia, Shayesteh Tafazoli, Sahaj Rijal, Dylan Shuster, Randall Scanga, David Morefield, Jaelese Garay, Raylene Rocheleau, Mohammad Bagheri Kashani, Ramaswamy Nagarajan, Onur Apul, James Reuther

Version undefined posted 05 October 2023

Posted

Oct 05, 2023

10.26434/chemrxiv-2023-0rfzj

Nanoscience

Working Paper

Mechanistic Insights into Copper(I) and Copper (II) Cation Exchange Reactions in CdSe Nanoplatelets

Progna Banerjee, Alexander Filatov, Xiaobing Zuo, Benjamin Diroll, Elena Shevchenko

Version undefined posted 05 October 2023

Posted

Oct 05, 2023

10.26434/chemrxiv-2023-rgdbm-v2

Materials Science

Working Paper

Intermetallic compounds as oxygen evolving anodes for metal electrowinning : Electrochemical dealloying and effects of scale in practical electrochemistry

David Williams

Version undefined posted 05 October 2023

Posted

Oct 05, 2023

10.26434/chemrxiv-2023-r1d7k

Theoretical and Computational Chemistry

Working Paper

Simulating the Excited-State Dynamics of Polaritons with Ab Initio Multiple Spawning

Bhaskar Rana, Edward G. Hohenstein, Todd J. Martínez

Version undefined posted 05 October 2023

Posted

Oct 05, 2023

10.26434/chemrxiv-2023-s7s1t

Nanoscience

Working Paper

Expanding the palette of SWIR emitting nanoparticles based on Au nanoclusters for single-particle tracking microscopy

Apolline, A. Simon, Lucie Haye, Abdallah Alhalabi, Stéphane Mornet, Andreas Reisch, Xavier Le Guével, Laurent Cognet

Version undefined posted 05 October 2023

Posted

Oct 05, 2023

10.26434/chemrxiv-2023-15tgf

Biological and Medicinal Chemistry

Review

On the traditional medicinal plants and plant derived natural drugs used by indigenous people of Nagaland, India

Soching Luikham, Jhimli Bhattacharyya

Version undefined posted 06 October 2023

Posted

Oct 06, 2023

10.26434/chemrxiv-2023-7kllx

Materials Science

Working Paper

Discussion paper: “In situ SR-XRD study of FeCO3 precipitation kinetics onto carbon steel in CO2-containing environments: The influence of brine pH” D. Burkle et al.. Electrochimica Acta 255 (2017) 127–144

David Williams

Version undefined posted 06 October 2023

Posted

Oct 06, 2023

10.26434/chemrxiv-2023-gbzxv

Inorganic Chemistry

Working Paper

Self-assembled Tetrahedral Iron(III) Cage for MRI Guided Delivery of a Gold Drug

Priya Sahoo, Steven Turowski, Joseph Spernyak, Janet Morrow

Version undefined posted 06 October 2023

Posted

Oct 06, 2023

10.26434/chemrxiv-2023-f1lfz

Catalysis

Working Paper

Branching-chain propagation of parahydrogen-derived nuclear spin order on a catalyst surface

Ekaterina V. Pokochueva, Dudari B. Burueva, Oleg G. Salnikov, Igor V. Koptyug

Version undefined posted 06 October 2023

Posted

Oct 06, 2023

10.26434/chemrxiv-2023-6l86v

Theoretical and Computational Chemistry

Working Paper

Automatic Rhodopsin Modeling with Multiple Protonation Microstates

Gustavo Cardenas, Vincent Ledentu, Miquel Huix-Rotllant, Massimo Olivucci, Nicolas Ferré

Version undefined posted 06 October 2023

Posted

Oct 06, 2023

10.26434/chemrxiv-2023-q4rw8-v2

Nanoscience

Working Paper

Ion specific tuning of nanoparticle dispersion in an ionic liquid: A structural, thermoelectric and thermo-diffusive investigation

Thiago FIUZA, Mitradeep Sarkar, Jesse Riedl, Michel Beaughon, Blanca E Torres Bautista, Kakoli Bhattacharya, Fabrice Cousin, Elodie Barruet, Gilles Demouchy, Jérome Depeyrot, Emmanuelle DUBOIS, Frédéric Gélébart, Valérie GERSTEEN, Guillaume Mériguet, Laurent Michot, Sawako Nakamae, Régine Perzynski, Véronique Peyre

Version undefined posted 06 October 2023

Posted

Oct 06, 2023

10.26434/chemrxiv-2022-2rggq-v3

Physical Chemistry

Working Paper

Machine Learning Nucleation Collective Variables with Graph Neural Networks

Florian Dietrich, Xavier Rosas Advincula, Gianpaolo Gobbo, Michael Bellucci, Matteo Salvalaglio

Version undefined posted 06 October 2023

Posted

Oct 06, 2023

10.26434/chemrxiv-2023-l6jjd-v3

Chemical Engineering and Industrial Chemistry

Working Paper

A conjugated heat and mass transfer model to implement reaction in particle-resolved CFD simulations of catalytic fixed bed reactors

Martin Kutscherauer, Scott Anderson, Sebastian Böcklein, Gerhard Mestl, Thomas Turek, Gregor D. Wehinger

Version undefined posted 06 October 2023

Posted

Oct 06, 2023

10.26434/chemrxiv-2023-cqrb6-v2

Organic Chemistry

Working Paper

Switchable quaternary ammonium transformation leading to salinity-tolerance-conferring plant biostimulants

Takumi Kinoshita, Yota Sakakibara, Tomoko Hirano, Kei Murakami

Version undefined posted 06 October 2023

Posted

Oct 06, 2023

10.26434/chemrxiv-2023-bwm63

Physical Chemistry

Working Paper

Revisiting the Ultrafast IR Spectroscopic Study of Free Volume Elements in Polymers: The Role of Probe Molecule's Internal Rotational Fluctuation in Anisotropy Decays

Saptarsi Mondal, Sourav Palchowdhury, Kwanghee Park, Soyeon Sung, Yong Ho Lee, Kyungwon Kwak, Minhaeng Cho

Version undefined posted 06 October 2023

Posted

Oct 06, 2023

10.26434/chemrxiv-2023-q76kp

Agriculture and Food Chemistry

Working Paper

Neurite outgrowth-inducing Drimane-type Sesquiterpenoids Isolated from Cultures of the Polypore Abundisporus violaceus MUCL 56355

Winnie Chemutai Sum, Sherif S. Ebada, Marco Kirchenwitz, Lucy Wanga, Cony Decock, Theresia E. B. Stradal, Josphat C. Matasyoh, Attila Mandi, Tibor Kurtan, Marc Stadler

Version undefined posted 06 October 2023

Posted

Oct 06, 2023

10.26434/chemrxiv-2023-mww5r

Materials Chemistry

Working Paper

Designing Sustainable Polymers: Lactate Esters for 3D Printing and Upcycling

Pia S. Klee, Clara Vazquez-Martel, Lilliana Florido Martins, Eva Blasco

Version undefined posted 06 October 2023

Posted

Oct 06, 2023

10.26434/chemrxiv-2023-3mq11

Theoretical and Computational Chemistry

Working Paper

Computational Study of the Reactions of Interstellar Molecules: CH2 Reacting with HCNO and HNCO

Hongchen Ji, Anita Rágyanszki, Rene A. Fournier

Version undefined posted 06 October 2023

Posted

Oct 06, 2023

10.26434/chemrxiv-2023-kpm5r

Theoretical and Computational Chemistry

Working Paper

Quantitative Analysis of Charge Transfer Plasmons in Silver Nanocluster Dimers Using Semiempirical Methods

Qiwei Sun, Yavuz Ceylan, Rebecca Gieseking

Version undefined posted 06 October 2023

Posted

Oct 06, 2023

10.26434/chemrxiv-2023-z5fbj

Energy

Working Paper

Improving Absorbent-Enhanced Ammonia Separation For Efficient Small Scale Ammonia Synthesis

C. Emmanuel Onuoha, Matthew Kale, Mahdi Malmali, Paul Dauenhauer, Alon McCormick

Version undefined posted 06 October 2023

Posted

Oct 06, 2023

10.26434/chemrxiv-2023-5f1vb

Theoretical and Computational Chemistry

Working Paper

Effect of Water On Deep Eutectic Solvents: Structural Properties and Interactions with CO2

Sanchari Bhattacharjee, Rachel Getman

Version undefined posted 06 October 2023

Posted

Oct 06, 2023

10.26434/chemrxiv-2023-bqj91

Theoretical and Computational Chemistry

Working Paper

Understanding Ion-transfer Reactions in Silver Corrosion and Electrodeposition from First-principles Calculations and Experiments

Richard Kang, Yang Zhao, Diptarka Hait, Joseph Gauthier, Paul Kempler, Kira Thurman, Shannon Boettcher, Martin Head-Gordon

Version undefined posted 06 October 2023

Posted

Oct 06, 2023

10.26434/chemrxiv-2023-2m7jh

Materials Chemistry

Working Paper

A GPU-Accelerated Open-Source Python Package for Calculating Powder Diffraction, Small-Angle-, and Total Scattering with the Debye Scattering Equation

Frederik Lizak Johansen, Andy Sode Anker, Ulrik Friis-Jensen, Erik Bjørnager Dam, Kirsten Marie Ørnsbjerg Jensen, Raghavendra Selvan

Version undefined posted 06 October 2023

Posted

Oct 06, 2023

10.26434/chemrxiv-2023-wph49

Physical Chemistry

Working Paper

High-throughput large scale microfluidic assembly of iron oxide nanoflowers@PS-b-PAA polymeric micelles as multimodal nanoplatforms for photothermia and magnetic imaging

Emilia Benassai, Ana C. Hortelao, Elif Aygun, Asli Alpman, Claire Wilhelm, Emine Ulku Saritas, Ali Abou-Hassan

Version undefined posted 06 October 2023

Posted

Oct 06, 2023

10.26434/chemrxiv-2023-86sqv

Materials Science

Working Paper

Process Condition Optimization for Li3PO4–Li3BO3–Li2SO4 Lithium-Ion Conductors Using Gaussian Process and Genetic Algorithm

Kenji Homma, Akito Maruo, Masashi Yoshinaga, Kaito Fujiwara, Yuki Usui, Hideyuki Jippo

Version undefined posted 06 October 2023

Posted

Oct 06, 2023

10.26434/chemrxiv-2023-1whvw

Materials Chemistry

Working Paper

Droplet tilings in precessive fields: Hysteresis, Elastic Defects, and Annealing

Anton Molina, Manu Prakash

Version undefined posted 06 October 2023

Posted

Oct 06, 2023

10.26434/chemrxiv-2023-r84wd-v2

Materials Science

Working Paper

Deflection-Penetration Criterion in defect ridden slanted interfaces: A continuum scale study in 2D Fracture Mechanics and 3D printable models

Suraj Reddy

Version undefined posted 06 October 2023

Posted

Oct 06, 2023

10.26434/chemrxiv-2023-8bmd5-v2

Catalysis

Working Paper

Electronic Properties Modulation of NiFe-based Nanoalloy by Introducing Cu and P for Faster Oxygen Evolution Reaction Kinetics

Arpita Nandy, Tanmay Ghosh, Ravi Kumar, Dibyendu Bhattacharyya, Dulal Senapati

Version undefined posted 06 October 2023

Posted

Oct 06, 2023

10.26434/chemrxiv-2023-kmhbg

Catalysis

Working Paper

A Molecular Cu Electrocatalyst Escalates Ambient Perfluorooctanoic Acid Degradation

Soumalya Sinha, Ashwin Chaturvedi, Rajeev Gautam, Jianbing Jiang

Version undefined posted 06 October 2023

Posted

Oct 06, 2023

10.26434/chemrxiv-2023-zn70s

Theoretical and Computational Chemistry

Working Paper

HydraScreen: A Generalizable Structure-Based Deep Learning Approach to Drug Discovery

Alvaro Prat, Hisham Abdel Aty, Gintautas Kamuntavicius, Tanya Paquet, Povilas Norvaisas, Piero Gasparotto, Roy Tal

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-gwm1s-v2

Theoretical and Computational Chemistry

Working Paper

QM Assisted ML for 19F NMR Chemical Shift Prediction

Patrick Penner, Anna Vulpetti

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-sd3vq-v2

Energy

Working Paper

Unraveling the Origin of Unusual Shift in the Electroluminescence of 1D CsCu2I3 Light-Emitting Diodes

Udara M. Kuruppu, Mohammad A Rahman, MAHESH K GANGISHETTY

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-v0c16-v2

Catalysis

Working Paper

Fine-Tuning Dual Single-Atom Metal Sites on Graphene Toward Enhanced ORR Activity

Evan Xie, Xijun Wang

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-cxfm5-v4

Catalysis

Working Paper

Towards a greener electrosynthesis: pairing machine learning and 3D printing for rapid optimisation of anodic trifluoromethylation

Nipun Kumar Gupta, Yilin Guo, Soon Yee Chang, Jing Lin, Zi Hui Jonathan Khoo, Riko I Made, Zi En Ooi, Carina Yi Jing Lim, Chow Hern Lee, M Sivapaalan, Yee-Fun Lim, Edwin Khoo, Lu Wen Feng, Yanwei Lum, Albertus Denny Handoko

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-gqts9

Analytical Chemistry

Working Paper

Accessibility Study of Porous Materials at the Single Particle Level as Evaluated within a Microfluidic Chip with Fluorescence Microscopy

Alessia Broccoli, Luca Carnevale, Rafael Mayorga-González, Joren M. Dorresteijn, Bert M. Weckhuysen, Wouter Olthuis, Mathieu Odijk, Florian Meirer

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-p6n7w

Theoretical and Computational Chemistry

Working Paper

Ideal conductor/dielectric model (ICDM): A generalized technique to correct for finite-size effects in molecular simulations of hindered ion transport

Amir Haji-Akbari, Brian Shoemaker

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-1mgbh

Theoretical and Computational Chemistry

Working Paper

The Electron Density: A Fidelity Witness for Quantum Computation

Mårten Skogh, Phalgun Lolur, Werner Dobrautz, Christopher Warren, Janka Biznárová, Amr Osman, Giovanna Tancredi, Jonas Bylander, Martin Rahm

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-2fqqx

Analytical Chemistry

Working Paper

Continuous Real-Time Detection of Serotonin using Aptamer-Based Electrochemical Biosensor

Habib M. N. Ahmad, Arturo Andrade, Edward Song

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-dq6hn-v2

Materials Science

Working Paper

An exfoliable transition metal chalcogenide semiconductor NbSe2I2

Kejian Qu, Yue Zhang, Cheng Peng, Zachary W. Riedel, Juyeon Won, Rong Zhang, Toby J. Woods, Thomas P. Devereaux, Arend M. van der Zande, Daniel P. Shoemaker

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-vp6hw-v2

Catalysis

Working Paper

Screening Cu-Zeolites for Methane Activation using Curriculum-based Training

Jiawei Guo, Tyler Sours, Sam Holton, Chenghan Sun, Ambarish Kulkarni

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-kwh3f-v3

Physical Chemistry

Working Paper

Mean Curvature Dictates the Diffusion of Lipids Along Curved Membranes

Balázs Fábián, Matti Javanainen

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2021-6wksn-v2

Biological and Medicinal Chemistry

Working Paper

Molecular Mechanisms behind Conformational Transitions of Influenza Virus Hemagglutinin Membrane Anchor

Michal Michalski, Piotr Setny

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-g6np4-v2

Analytical Chemistry

Working Paper

Expanding Lipidomic Coverage in Multisegment Injection-Nonaqueous Capillary Electrophoresis-Mass Spectrometry via a Convenient and Quantitative Methylation Strategy

Ritchie Ly, Lucas Torres, Nicholas Ly, Philip Britz-McKibbin

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-0x35f-v2

Biological and Medicinal Chemistry

Working Paper

Cytotoxic and antimicrobial mycophenolic acid derivatives from an endophytic fungus Penicillium sp. MNP-HS-2 associated with Macrozamia communis

Mohamed Elnaggar, Nehal Ibrahim, Ahmed Elissawy, Alaa Anwar, Mahmoud Ibrahim, Sherif S. Ebada

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-2p3pj

Analytical Chemistry

Working Paper

hplc-py: A Python Package For Rapid Peak Quantification in Complex Chromatograms

Griffin Chure, Jonas Cremer

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-m2n4r

Catalysis

Working Paper

Electrochemical characterization of electrolyte purity for CO2 reduction studies

Zhihao Cui, Melissa Marx, Modeste Tegomoh, Anne Co

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-4j6hd

Organometallic Chemistry

Working Paper

Exploring Bismuth coordination complexes as visible light absorbers: Synthesis, characterization and photophysical properties

Harsh Bhatia, Junjun Guo, Christopher N. Savory, Martyn Rush, David Iain James, Avishek Dey, Charles Chen, Dejan-Krešimir Bučar, Tracey M. Clarke, David O. Scanlon, Robert G. Palgrave, Bob C. Schroeder

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-n31xc

Theoretical and Computational Chemistry

Working Paper

Pocket Crafter: A 3D Generative Modeling Based Workflow for the Rapid Generation of Hit Molecules in Drug Discovery

Lingling Shen, Jian Fang, Lulu Liu, Fei Yang, Jeremy L. Jenkins, Peter S. Kutchukian, He Wang

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-3b9p3

Materials Chemistry

Working Paper

Lattice-guided assembly of optoelectronically-active π-conjugated peptides on 1D van der Waals single crystals

Ze-Fan Yao, Dmitri Leo Cordova, Griffin Milligan, Diana Lopez, Steven Allison, Yuyao Kuang, Herdeline Ardona, Maxx Arguilla

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-b8ggw

Organic Chemistry

Working Paper

Progress Towards the Total Synthesis of Jogyamycin Using a Tandem Ichikawa/Winstein Rearrangement

Kate Nicastri, Nels Gerstner, JENNIFER Schomaker

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-gm7fh

Materials Science

Working Paper

Novel Structural Reorientation and Distinct Material Anisotropy in Phosphorene

Nathan Zhao, Zubaer Hossain

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-bk0lr

Biological and Medicinal Chemistry

Working Paper

A widespread family of oxidoreductive sulfoquinovosidases at the gateway to sulfoquinovose catabolism

Arashdeep Kaur, Isabelle Pickles, Mahima Sharma, Niccolay Madiedo Soler, Nichollas Scott, Sacha Pidot, Ethan Goddard-Borger, Gideon Davies, Spencer Williams

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-dz6xl

Biological and Medicinal Chemistry

Working Paper

Spatiotemporal Control of Protein Refolding Through Flash-change Reaction Conditions

Yuichi Nakahara, Tomoko Kawaguchi, Yutaka Matsuda, Yuta Endo, Masayo Date, Kazutoshi Takahashi, Keisuke Kato, Takahiro Okasora, Daisuke Ejima, Aiichiro Nagaki

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-xt99k

Theoretical and Computational Chemistry

Working Paper

Learning Intermolecular Electronic Coupling from a Molecular-Orbital-Pair-based Descriptor

Jingheng Deng, Shuming Bai

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-lk2jl

Organic Chemistry

Working Paper

Experimental and Theoretical Studies on the Reactions of Aliphatic Imines with Isocyanates

Etienne Cotter, Felix Pultar, Sereina Riniker, Karl-Heinz Altmann

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-twjpr-v2

Organic Chemistry

Working Paper

Transition-metal free boron triiodide-mediated reduction of nitroarenes from simple borohydride reagents

Florence Williams, Andrej Corkovic, Thomas Chiarella

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-q5r9g-v3

Materials Science

Working Paper

Enhancing Imidacloprid Adsorption Capability in Sugarcane Mill Mud through Hydrothermal Activation

Alexander Brown, Nicholas Garozzo, Shahid Nawas, Ausra Baradoke, Christopher Brown, Tak Kim

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-1ntrh-v2

Energy

Working Paper

Interphase formation on Al2O3-coated carbon negative electrodes in lithium-ion batteries

Rafael Vilá, Solomon Oyakhire, Yi Cui

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-fr5tg

Nanoscience

Working Paper

Confinement Synthesis of Metal Chalcogenide Quantum Dots within a Porous Organic Cage

Michael Wilms, Lesly V. Melendez, Owen Kendall, Enrico Della Gaspera, Joel van Embden, Timothy U. Connell, Daniel E Gomez

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-nwc2t

Materials Chemistry

Working Paper

Rapid, High-Capacity Adsorption of Iodine from Aqueous Environments with Amide Functionalized Covalent Organic Frameworks

Niyati Arora, Tanay Debnath, Milinda Senarathna, Isabella Roske, Andres Cisneros, Ronald Smaldone

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-4s6km

Organic Chemistry

Working Paper

Visible-Light-Promoted Reduction of Epoxides, Hydroxysulfonates and Halohydrines with Alkyltitanium Alkoxides

Artyom Mikhaliov, Aliaksei Flerko, Dziyana Atroshchanka, Aliaksei Harakhouski, Arsenii Budko, Kirill Stasko, Andrei Bialkevich, Siarhei Shepialevich, Yahor Rusakovich, Alaksiej Hurski

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-k0cq3

Biological and Medicinal Chemistry

Working Paper

Diaporphasines E and F: New polyketides from the saprotrophic fungus Lachnum sp. IW157 growing on the reed grass Phragmites communis

Kunthida Phutthacharoen, Syeda Khalid, Hedda Schrey, Kevin Hyde, Marc Stadler, Sherif S. Ebada

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-6jx6c

Physical Chemistry

Working Paper

Quantification of inhomogeneous local proton density distributions in soft matter, unstructured macromolecules and non-Anfinsen biomacromolecules

Sergei Kuzin, Dario Stolba, Xiaowen Wu, Victoria Syryamina, Samy Boulos, Gunnar Jeschke, Laura Nyström, Maxim Yulikov

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-r0qn7

Catalysis

Working Paper

Ligand control of hydrocarbon C-H bond functionalization by uranyl photocatalysts

Ryte Rutkauskaite, Xiaobin Zhang, Adam Woodward, James Purkis, Sean Woodall, Mark Sarsfield, Georg Schreckenbach, Louise Natrajan, Polly Arnold

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-4711l

Organic Chemistry

Working Paper

Long Oligodeoxynucleotides: Chemical Synthesis, Isolation via Catching by Polymerization, Verification via Sequencing, and Gene Synthesis and Expression Demonstration

Yipeng Yin, Reed Arneson, Alexander Apostle, Adikari Eriyagama, Komal Chillar, Emma Burke, Martina Jahfetson, Yinan Yuan, Shiyue Fang

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-79qj3

Organic Chemistry

Working Paper

Total Synthesis of Isoxeniolide A

Leo Betschart, Karl-Heinz Altmann

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-xdfjq

Materials Chemistry

Review

Emerging hyperfluorescent emitters for solid-state lighting

SANTOSH KUMAR BEHERA, Rubén Costa

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-6j8nn

Biological and Medicinal Chemistry

Working Paper

Discovery of Antibacterial Manganese(I) Tricarbonyl Complexes through Combinatorial Chemistry

Mirco Scaccaglia, Giorgio Pelosi, Silvana Pienlli, Angelo Frei

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-r66jc-v2

Biological and Medicinal Chemistry

Working Paper

FRET-sensing of multivalent protein binding at the interface of targeted biomimetic microparticles functionalized with tunable fluorescent lipids

Sophie Michelis, Chiara Pompili, Florence Niedergang, Jacques Fattaccioli, Blaise Dumat, Jean-Maurice Mallet

Version undefined posted 09 October 2023

Posted

Oct 09, 2023

10.26434/chemrxiv-2023-7cfwq-v2

Catalysis

Working Paper

Up Up Down Down Left Right Left Right B A Start for the Catalytic Hackers of Programmable Materials

Paul Dauenhauer

Version undefined posted 10 October 2023

Posted

Oct 10, 2023

10.26434/chemrxiv-2023-rftqg

Analytical Chemistry

Working Paper

Stochastic electrochemical measurement of biofouling layer on gold

Sina S. Jamali, Samuel V. Somerville, Justin J. Gooding

Version undefined posted 10 October 2023

Posted

Oct 10, 2023

10.26434/chemrxiv-2023-56p2r

Biological and Medicinal Chemistry

Working Paper

Digital DNA Strand Displacement for Molecular Computing

Linghao Zhang, Huixiao Yang, Xinmiao Kang, Yumin Yan, Jiong Huang, Hongyang Zhao, Jiayu Yang, Xin Su

Version undefined posted 10 October 2023

Posted

Oct 10, 2023

10.26434/chemrxiv-2023-smkqb

Biological and Medicinal Chemistry

Review

NIR fluorophores clinically assessed for fluorescence guided surgery

Yuan Ge, Donal O'Shea

Version undefined posted 10 October 2023

Posted

Oct 10, 2023

10.26434/chemrxiv-2023-wh8tn

Biological and Medicinal Chemistry

Working Paper

Piperazine-fused cyclic disulfides: high-performance bioreduction-activated cores for bifunctional probes and reagents

Lukas Zeisel, Jan G. Felber, Karoline C. Scholzen, Carina Schmitt, Alexander J. Wiegand, Leonid Komissarov, Elias S. J. Arnér, Oliver Thorn-Seshold

Version undefined posted 10 October 2023

Posted

Oct 10, 2023

10.26434/chemrxiv-2023-tm21m-v2

Analytical Chemistry

Working Paper

Chemical imaging of sphingolipids and phospholipids at the single amyloid-β plaque level in post-mortem human Alzheimer’s disease brain

Wojciech Michno, Andrew Bowman, Durga Jha, Karolina Minta, Junyue Ge, Srinivas Koutarapu, Henrik Zetterberg, Kaj Blennow, Tammaryn Lashley, Ron Heeren, Jörg Hanrieder

Version undefined posted 10 October 2023

Posted

Oct 10, 2023

10.26434/chemrxiv-2023-zt864

Theoretical and Computational Chemistry

Working Paper

Attraction Between Like Charged Ions in Ionic Liquids: Unveiling the Enigma of Tetracyanoborate Anions

Kateryna Goloviznina, Eduards Bakis, Frederik Philippi, Nicolas Scaglione, Toms Rekis, Laura Laimina, Margarida Costa Gomes, Agilio Padua

Version undefined posted 10 October 2023

Posted

Oct 10, 2023

10.26434/chemrxiv-2023-f3b4l

Polymer Science

Working Paper

Synthesis and evaluation of novel sustainable aliphatic plasticizers into different polymer systems.

Agathe Mouren, Eric Pollet, Luc Avérous

Version undefined posted 10 October 2023

Posted

Oct 10, 2023

10.26434/chemrxiv-2023-bcjnw

Physical Chemistry

Working Paper

Probing the work generated by the autonomous rotation around a single ruthenium atom in an organometallic complex

Xun Li, Yohan Gisbert, Maxime Ledent, Damien Sluysmans, Gwénaël Rapenne, Claire Kammerer, Anne-Sophie Duwez

Version undefined posted 10 October 2023

Posted

Oct 10, 2023

10.26434/chemrxiv-2023-mgq5f-v3

Materials Science

Working Paper

A Systematic Study of Methyl Carbodithioate Esters as Effective Gold Contact Groups for Single-Molecule Electronics

Jonathan Ward, Andrea Vezzoli, Craig Robertson, Richard Nichols, Simon Higgins

Version undefined posted 10 October 2023

Posted

Oct 10, 2023

10.26434/chemrxiv-2023-d1n9d

Biological and Medicinal Chemistry

Working Paper

A Bioinspired Cell Membrane Disruptor Opens Pyroptosis-deficient Cells Membrane and Ignites Powerful Antitumour Immune Function

Qinyang Wang, Xiaoqu Hu, Hao Yin, Tanzhou Chen, Danli Xie, Yida Li, Hanqian Zheng, Mingdong Lu

Version undefined posted 10 October 2023

Posted

Oct 10, 2023

10.26434/chemrxiv-2023-t4ll1

Materials Chemistry

Working Paper

A High Throughput Synthetic Workflow For Solid State Reactions

Christopher Hampson, Moli Smith, Luca Arciero, Christopher Collins, Luke Daniels, Troy Manning, Michael Gaultois, John Claridge, Matthew Rosseinsky

Version undefined posted 10 October 2023

Posted

Oct 10, 2023

10.26434/chemrxiv-2023-lmc10

Nanoscience

Working Paper

Impedance of nanocapacitors from molecular simulations to understand the dynamics of confined electrolytes

Giovanni Pireddu, Connie Fairchild, Samuel Niblett, Stephen J. Cox, Benjamin Rotenberg

Version undefined posted 10 October 2023

Posted

Oct 10, 2023

10.26434/chemrxiv-2023-2ccrw

Organic Chemistry

Working Paper

Mechanophotocatalysis

Francis Millward, Eli Zysman-Colman

Version undefined posted 10 October 2023

Posted

Oct 10, 2023

10.26434/chemrxiv-2023-qbd0s

Materials Chemistry

Working Paper

Assessing the Electronic and Optical Properties of Lanthanum Diselenide: a computational study

Lanjing Huo, Christopher Savory

Version undefined posted 10 October 2023

Posted

Oct 10, 2023

10.26434/chemrxiv-2023-8jn8b-v3

Organic Chemistry

Working Paper

Triazenolysis of Alkenes: Aza-version of Ozonolysis

Aleksandr Koronatov, Pavel Sakharov, Alexander Kaushansky, Natalia Fridman, Mark Gandelman

Version undefined posted 10 October 2023

Posted

Oct 10, 2023

10.26434/chemrxiv-2023-h5jnz

Catalysis

Working Paper

First dehydrogenation of ethanol catalyzed by a single atom of d-block metals

Kaitlyn Wiegand, Ruitao Wu, Peshala Jayamaha, Delaney Collazo, Lichang Wang

Version undefined posted 10 October 2023

Posted

Oct 10, 2023

10.26434/chemrxiv-2023-h618h

Organic Chemistry

Working Paper

Solvent-base mismatch enables the deconstruction of epoxy polymers and bisphenol A recovery

Hongwei Sun, Alexander Aahrens, Gabriel Batista, Bjarke Donslund, Anne Ravn, Emil Schwibinger, Ainara Flores, Troels Skrydstrup

Version undefined posted 10 October 2023

Posted

Oct 10, 2023

10.26434/chemrxiv-2023-207wl

Materials Chemistry

Working Paper

Tailored Functional Monolayers Made from Mesoionic Carbenes

Emmanuel Maisonhaute, Omar Sadek, Jad Rabah, Dimitri Mercier, Philippe Marcus, Clément Chauvier, François Ribot, Louis Fensterbank

Version undefined posted 10 October 2023

Posted

Oct 10, 2023

10.26434/chemrxiv-2023-dcwqr

Chemical Engineering and Industrial Chemistry

Working Paper

How does structured adsorbent channel heterogeneity influence the efficiency of adsorptive CO2 capture?

Benjamin Claessens

Version undefined posted 10 October 2023

Posted

Oct 10, 2023

10.26434/chemrxiv-2023-0wdsk

Organic Chemistry

Working Paper

Metal Ions Turn on a Stereoselective Nonenzymatic Reduction of Keto Acids by the Coenzyme NADH

Robert Mayer, Joseph Moran

Version undefined posted 10 October 2023

Posted

Oct 10, 2023

10.26434/chemrxiv-2023-jdhxk

Chemical Education

Working Paper

An At-Home Compatible Calorimetry Experiment Using Drug Store Clinical Thermometers

Oğuz Kuçukosman, Jaren Harrell, Donna Garandouka, Ashutosh Sahoo, Ageliki Karagiannis, Courtney Sobers

Version undefined posted 10 October 2023

Posted

Oct 10, 2023

10.26434/chemrxiv-2023-4nswv

Organometallic Chemistry

Working Paper

Tolman Electronic Parameter Predictions from a Fast, Accurate, and Robust Machine Learning Model Provide Insight into Phosphine Ligand Electronic Effects

Daniel Ess, Justin Kirkland, Harlan Stevens, Jeffrey Olsen

Version undefined posted 10 October 2023

Posted

Oct 10, 2023

10.26434/chemrxiv-2023-wjnpj

Materials Science

Working Paper

Hybrid Edge Results in Narrowed Band Gap: Bottom-up Liquid-phase Synthesis of Bent N=6/8 Armchair Graphene Nanoribbons

Gang Li, Hanfei Wang, Michael Loes, Anshul Saxena, Jiangliang Yin, Mamun Sarker, Shinyoung Choi, Narayana Aluru, Joseph Lyding, Alexander Sinitskii, Guangbin Dong

Version undefined posted 10 October 2023

Posted

Oct 10, 2023

10.26434/chemrxiv-2023-7zf5c

Energy

Working Paper

Calcination Heterogeneity in Li-rich Layered Oxides: a Systematic Study of Li2CO3 Particle Size

Grace Busse, Peter Csernica, Kipil Lim, Junghwa Lee, Zhelong Jiang, Diego Rivera, Young Jin Kim, David Shapiro, William E. Gent, William C. Chueh

Version undefined posted 10 October 2023

Posted

Oct 10, 2023

10.26434/chemrxiv-2023-230kn

Theoretical and Computational Chemistry

Working Paper

Chemical bond overlap descriptors from multiconfiguration wavefunctions

Carlos Santos-Jr, Renaldo Moura Jr.

Version undefined posted 10 October 2023

Posted

Oct 10, 2023

10.26434/chemrxiv-2023-70tx9

Inorganic Chemistry

Working Paper

Click-Capable Phenanthriplatin Derivatives as Tools to Study Pt(II)-Induced Nucleolar Stress

Paul O'Dowd, Andres Guerrero, Hannah Pigg, Katelyn Alley, Fiona O’Neill, Justine Meiller, Chloe Hobbs, Daniel Rodrigues, Brendan Twamley, Finbarr O’Sullivan, Victoria DeRose, Darren Griffith

Version undefined posted 10 October 2023

Posted

Oct 10, 2023

10.26434/chemrxiv-2023-jxr9w

Theoretical and Computational Chemistry

Working Paper

MetalDock: an open access docking tool for easy and reproducible docking of metal complexes

Matthijs Hakkennes, Francesco Buda, Sylvestre Bonnet

Version undefined posted 10 October 2023

Posted

Oct 10, 2023

10.26434/chemrxiv-2023-5f3q9

Materials Chemistry

Working Paper

In-Situ Monitoring of Mechanochemical MOF Formation by NMR Relaxation Time Correlation

Madeleine Leger, Jiangfeng Guo, Bryce MacMillan, Hatem Titi, Tomislav Friscic, Barry Blight, Bruce Balcom

Version undefined posted 10 October 2023

Posted

Oct 10, 2023

10.26434/chemrxiv-2021-rbj0t-v2

Materials Chemistry

Working Paper

C-H Chalcogenation by a Bromide Rich and Environmentally Benign Orthorhombic CsPbBr3 under Visible Light, Polar Media and Aerobic Condition

Ashis Mathuri, Buddhadeb Pal, MILAN PRAMANIK, Anupam Manna, Prasenjit Mal

Version undefined posted 11 October 2023

Posted

Oct 11, 2023

10.26434/chemrxiv-2023-rs2zh

Materials Chemistry

Working Paper

Effects of Holding Time on the Properties of Recycled Aluminum-Copper-Cullet Metal Composites

Awwal Hussain Nuhu, Suzi Salwah Jikan, Saliza Asman, Nur Azam Badarulzaman, Muhammad Zago Dagaci, Abdullahi Tijjani

Version undefined posted 11 October 2023

Posted

Oct 11, 2023

10.26434/chemrxiv-2023-zd3r0

Analytical Chemistry

Working Paper

Nanoscale detection and real-time monitoring of free radicals in a single living cell under the stimulation of targeting moieties using a nanodiamond quantum sensor

Kaiqi Wu, Qi Lu, Maabur Sow, Priyadharshini Balasubramanian, Fedor Jelezko, Yingke Wu, Tanja Weil

Version undefined posted 11 October 2023

Posted

Oct 11, 2023

10.26434/chemrxiv-2023-m9zhf

Chemical Engineering and Industrial Chemistry

Working Paper

Biomass-based curing agents for sustainable leather processing

Md. Abu Jafor Siddiki, Md. Jawad Hasan, Uttam Kumar Roy, Md. Aftab Ali Shaikh, Md. Mokarom Hossain

Version undefined posted 11 October 2023

Posted

Oct 11, 2023

10.26434/chemrxiv-2023-13phq-v2

Catalysis

Review

Organopalladium Catalysis as a Proving Ground for Data-Rich Approaches to Reaction Development and Quantitative Predictions

Jingru Lu, David Leitch

Version undefined posted 11 October 2023

Posted

Oct 11, 2023

10.26434/chemrxiv-2023-2078b-v2

Organic Chemistry

Working Paper

Enolate addition to bicyclobutanes enables expedient access to 2-oxo-bicyclohexane scaffolds

Kyla Woelk, Kushal Dhake, Nathan Schley, David Leitch

Version undefined posted 11 October 2023

Posted

Oct 11, 2023

10.26434/chemrxiv-2023-vt063-v2

Materials Chemistry

Working Paper

Oxide Ion Dynamics in Hexagonal Perovskite Mixed Conductor Ba7Nb4MoO20: A Comprehensive Ab Initio Molecular Dynamics Study

Bettina Schwaighofer, Markus Appel, Miguel Angel Gonzalez, Ivana Radosavljevic Evans

Version undefined posted 11 October 2023

Posted

Oct 11, 2023

10.26434/chemrxiv-2023-2mf82

Organic Chemistry

Working Paper

Nitronyl Nitroxide-Substituted Benzotriazinyl Tetraradical

Evgeny Tretyakov, Igor Zayakin, Alexey Dmitriev, Matvey Fedin, Galina Romanenko, Artem Bogomyakov, Anna Akyeva, Mikhail Syroeshkin, Naoki Yoshioka, Nina Gritsan

Version undefined posted 11 October 2023

Posted

Oct 11, 2023

10.26434/chemrxiv-2023-p4f9l

Analytical Chemistry

Working Paper

Size-resolved identification and quantification of micro/nano-plastics in indoor air using pyrolysis gas chromatography-ion mobility mass spectrometry

Mahin Hashemihedeshi, Ethan Haywood, Daniel Gatch, Liisa Jantunen, Paul Helm, Miriam Diamond, Frank Dorman, Lindsay Cahill, Karl Jobst

Version undefined posted 11 October 2023

Posted

Oct 11, 2023

10.26434/chemrxiv-2023-rvnn0

Organic Chemistry

Working Paper

Bis(pinacolato)diboron-Enabled Ni-Catalyzed Reductive Coupling of Alkyl with Aryl/Vinyl Electrophiles

Deli Sun, Yuxin Gong, Yunrong Chen, Hegui Gong

Version undefined posted 11 October 2023

Posted

Oct 11, 2023

10.26434/chemrxiv-2023-4l672

Analytical Chemistry

Working Paper

Prediction of Order Parameters based on Protein NMR Structure Ensemble and Machine Learning

Qianqian Wang, Zhiwei Miao, Xiongjie Xiao, Xu Zhang, Daiwen Yang, Bin Jiang, Maili Liu

Version undefined posted 11 October 2023

Posted

Oct 11, 2023

10.26434/chemrxiv-2023-ds62s-v2

Catalysis

Working Paper

Applying Nuclear Forward Scattering as in situ and operando Tool for the Characterization of FeN4 moieties in the hydrogen evolution reaction

Nils Heppe, Charlotte Gallenkamp, Rifael Snitkoff-Sol, Stephen Paul, Nicole Segura-Salas, Dominik Moritz, Bernd Kaiser, Wolfram Jaegermann, Vasily Potapkin, Atefeh Jafari, Volker Schünemann, Olaf Leupold, Lior Elbaz, Vera Krewald, Ulrike Kramm

Version undefined posted 11 October 2023

Posted

Oct 11, 2023

10.26434/chemrxiv-2023-sk5sr

Catalysis

Working Paper

Calcium as a Mediator for the Electrochemical Synthesis of NH3

Ishita Goyal, Nishithan Kani, Rajan Bhawnani, Aayush Singh, Joseph Gauthier, Meenesh Singh

Version undefined posted 11 October 2023

Posted

Oct 11, 2023

10.26434/chemrxiv-2023-zchlg

Theoretical and Computational Chemistry

Working Paper

A Quantum Definition of Molecular Structure

Lucas Lang, Henrique Musseli Cezar, Ludwik Adamowicz, Thomas Bondo Pedersen

Version undefined posted 11 October 2023

Posted

Oct 11, 2023

10.26434/chemrxiv-2023-mrxng-v2

Materials Science

Working Paper

Superior Prediction of Graphene Nanoflake Properties with Unbiased Graph Embedding

Nathan Hu, Amanda Parker

Version undefined posted 11 October 2023

Posted

Oct 11, 2023

10.26434/chemrxiv-2023-g5ft2

Inorganic Chemistry

Working Paper

Synthesis, Isolation, and Study of a Heterobimetallic Uranyl Crown-Ether Complex

Riddhi Golwankar, Alexander Ervin, Malgorzata Makos, Emily Mikeska, Vassiliki-Alexandra Glezakou, James Blakemore

Version undefined posted 11 October 2023

Posted

Oct 11, 2023

10.26434/chemrxiv-2023-qb7cc

Organic Chemistry

Working Paper

A General Strategy for N–(Hetero)aryl Piperidine Synthesis Using Zincke Imine Intermediates

Jake D. Selingo, Jacob W. Greenwood, Mary Katherine Andrews, Chirag Patel, Andrew J. Neel, Barbara Pio, Michael Shevlin, Eric M. Phillips, Matthew L. Maddess, Andrew McNally

Version undefined posted 11 October 2023

Posted

Oct 11, 2023

10.26434/chemrxiv-2023-68575

Nanoscience

Working Paper

Can Mesoscopic Persistent Currents Thrive in Metal Nanoparticles at Room Temperature?

Siddharth Ghosh

Version undefined posted 11 October 2023

Posted

Oct 11, 2023

10.26434/chemrxiv-2023-swb13

Theoretical and Computational Chemistry

Working Paper

Unveiling the Energy Storage Mechanism of MXenes under the Acidic Condition through Transitions of Surface Functionalizations

Zheng Bo, Yucheng Chen, Qian Yu, Jianhua Yan, Kefa Cen, Zhu Liu

Version undefined posted 11 October 2023

Posted

Oct 11, 2023

10.26434/chemrxiv-2023-0hnvj

Physical Chemistry

Working Paper

Molecular origins of the ultrafast relaxation of a photoexcited hydrated electron

Amiel Paz, William Glover

Version undefined posted 11 October 2023

Posted

Oct 11, 2023

10.26434/chemrxiv-2023-5kl9x

Materials Chemistry

Working Paper

Secondary Metal-Ligand Interactions Supported Copper(I) Emitters for High-Efficiency OLEDs

Ao Ying, Yao Tan, Shaolong Gong

Version undefined posted 11 October 2023

Posted

Oct 11, 2023

10.26434/chemrxiv-2023-jrf4l

Physical Chemistry

Working Paper

Photocatalytic chloride to chlorine conversion by ionic iron in aqueous aerosols: A combined experimental, quantum chemical and chemical equilibrium model study

Marie Kathrine Mikkelsen, Jesper Baldtzer Liisberg, Maarten M. J. W. van Herpen, Kurt V. Mikkelsen, Matthew S. Johnson

Version undefined posted 11 October 2023

Posted

Oct 11, 2023

10.26434/chemrxiv-2023-dcx32

Organic Chemistry

Working Paper

Direct Heterocycle C–H Alkenylation via Dual Catalysis Using a Palladacycle Precatalyst: Multifactor Optimization and Scope Exploration Enabled by High-Throughput Experimentation

Nahiane Pipaon-Fernandez, Odhran Cruise, Sarah Easton, Justin Kaplan, John Woodard, Damian Hruszkewycz, David Leitch

Version undefined posted 11 October 2023

Posted

Oct 11, 2023

10.26434/chemrxiv-2023-2ffdr

Materials Science

Working Paper

High entropy hexagonal manganites for fast oxygen absorption and release

Frida Hemstad Danmo, Aamund Westermoen, Kenneth Marshall, Dragos Stoian, Tor Grande, Julia Glaum, Sverre M. Selbach

Version undefined posted 11 October 2023

Posted

Oct 11, 2023

10.26434/chemrxiv-2023-xtqq8

Biological and Medicinal Chemistry

Working Paper

BASHY Dyes Are Highly Efficient Lipid Droplet-targeting Photosensitizers That Induce Ferroptosis Through Lipid Peroxidation

Maria Silva, Yiyi Zhang, Robin Vinck, Fábio Santos, João António, Lisa Gourdon-Grünewaldt, Charlotte Zaouter, Annie Castonguay, Shunmoogum Patten, Kevin Cariou, Francisco Boscá, Francisco Nájera, Jesús Arteaga, Gilles Gasser, Uwe Pischel, Pedro Gois

Version undefined posted 11 October 2023

Posted

Oct 11, 2023

10.26434/chemrxiv-2023-03s0m-v2

Theoretical and Computational Chemistry

Working Paper

HSQC Spectra Simulation and Matching for Molecular Identification

Martin Priessner, Anna Tomberg, Jon Paul Janet, Richard J. Lewis, Jonathan M. Goodman, Magnus J. Jonahnsson

Version undefined posted 11 October 2023

Posted

Oct 11, 2023

10.26434/chemrxiv-2023-x4b1g

Energy

Review

Fuel Cells - An Overview of Their Green Value and Readiness Levels

Adedayo Adeyanju

Version undefined posted 12 October 2023

Posted

Oct 12, 2023

10.26434/chemrxiv-2023-mxg14

Earth, Space, and Environmental Chemistry

Working Paper

A fluorescence approach for an online measurement technique of atmospheric microplastics

Jürgen Gratzl, Teresa M. Seifried, Dominik Stolzenburg, Hinrich Grothe

Version undefined posted 12 October 2023

Posted

Oct 12, 2023

10.26434/chemrxiv-2023-qzhr8

Materials Chemistry

Working Paper

Ground State Orbital Analysis Predicts S1 Charge Transfer in Donor–Acceptor Materials

Ali Abou Taka, John M. Herbert, Laura M. McCaslin

Version undefined posted 12 October 2023

Posted

Oct 12, 2023

10.26434/chemrxiv-2023-1xz7b-v3

Analytical Chemistry

Working Paper

Exploring Natural Dye and Bioactive Secondary Metabolites in Lonchocarpus Cyanescens Benth (Fabaceae) Plant Using Liquid Chromatography-High-Resolution Mass Spectrometry and Compound DiscovererTM Software

Tanvir Amit, Luis Colón

Version undefined posted 12 October 2023

Posted

Oct 12, 2023

10.26434/chemrxiv-2023-ggwtj

Catalysis

Working Paper

Unlocking the potential of oxidative asymmetric catalysis with continuous flow electrochemistry

Peng-Yu Chen, Chong Huang, Liang-Hua Jie, Bin Guo, Shaobin Zhu, Hai-Chao Xu

Version undefined posted 12 October 2023

Posted

Oct 12, 2023

10.26434/chemrxiv-2023-swzhd

Physical Chemistry

Working Paper

Click and shift: the effect of triazole on solvatochromic dyes

Jean Rouillon, Carlos Benitez-Martin, Morten Grøtli, Joakim Andréasson

Version undefined posted 12 October 2023

Posted

Oct 12, 2023

10.26434/chemrxiv-2023-tpp8b

Catalysis

Working Paper

How poisoning is avoided in a step of relevance to the Haber-Bosch catalysis

Shivam Tripathi, Luigi Bonati, Simone Perego, Michele Parrinello

Version undefined posted 12 October 2023

Posted

Oct 12, 2023

10.26434/chemrxiv-2023-0zzcd

Materials Chemistry

Working Paper

Impact of crystal structure on the lattice thermal conductivity of the IV-VI chalcogenides

Sophie Guillemot, Ady Suwardi, Nikolas Kaltsoyannis, Jonathan Skelton

Version undefined posted 12 October 2023

Posted

Oct 12, 2023

10.26434/chemrxiv-2023-5q2v1

Catalysis

Working Paper

Diazene-Catalyzed Oxidative Alkyl Halide-Olefin Metathesis

Julian Kellner-Rogers, Rina Wang, Tristan Lambert

Version undefined posted 12 October 2023

Posted

Oct 12, 2023

10.26434/chemrxiv-2023-v1rbg

Biological and Medicinal Chemistry

Working Paper

Enzymatic Activity Profiling Using an Ultra-Sensitive Array of Chemiluminescent Probes for Bacterial Classification and Characterization

Omri Shelef, Tal Kopp, Rozan Tannous, Moriah Jospe-Kaufman, Maxence Arutkin, Shlomi Reuveni, Doron Shabat, Micha Fridman

Version undefined posted 12 October 2023

Posted

Oct 12, 2023

10.26434/chemrxiv-2023-7bcfs

Inorganic Chemistry

Working Paper

Diastereoselective self-assembly of low-symmetry PdnL2n nanocages through coordination-sphere engineering

Paulina Molinska, Andrew Tarzia, Louise Male, Kim Jelfs, James Lewis

Version undefined posted 12 October 2023

Posted

Oct 12, 2023

10.26434/chemrxiv-2023-0wzz0

Physical Chemistry

Working Paper

Liquid DNA coacervates form porous capsular hydrogels via viscoelastic phase separation on microdroplet interface

Masamune Morita, Tetsuro Sakamoto, Shin-ichiro M. Nomura, Satoshi Murata, Miho Yanagisawa, Masahiro Takinoue

Version undefined posted 12 October 2023

Posted

Oct 12, 2023

10.26434/chemrxiv-2023-jvs7d

Catalysis

Working Paper

Enantiospecific Cross-coupling of Cyclic Alkyl Sulfones

Zachary T. Ariki, Roberto Nolla-Saltiel, Stefanie Schiele, Jana Alpin, Yasuyo Tahara, Masakazu Nambo, Cathleen M. Crudden

Version undefined posted 12 October 2023

Posted

Oct 12, 2023

10.26434/chemrxiv-2023-rqhmz

Catalysis

Working Paper

A Supported Ziegler-Type Organohafnium Site Metabolizes Polypropyl-ene

Kavyasripriya Samudrala, Matthew Conley

Version undefined posted 12 October 2023

Posted

Oct 12, 2023

10.26434/chemrxiv-2023-n2wct

Nanoscience

Working Paper

Wavelength Tunable Infrared Perfect Absorption in Plasmonic Nanocrystal Monolayers

Woo Je Chang, Zarko Sakotic, Alexander Ware, Allison M. Green, Benjamin J. Roman, Kihoon Kim, Thomas M. Truskett, Daniel Wasserman, Delia J. Milliron

Version undefined posted 12 October 2023

Posted

Oct 12, 2023

10.26434/chemrxiv-2023-jhhm2

Theoretical and Computational Chemistry

Working Paper

Benchmarking the MBE, FMO, and CPF GPU-Accelerated Fragmentation Methods for Accuracy and Parallel Time-to-Solution

Fazeleh Kazemian, Jorge Galvez Vallejo, Andrew Gilbert, Zoe Seeger, Ekaterina Izgorodina, Giuseppe Maria Junior Barca

Version undefined posted 12 October 2023

Posted

Oct 12, 2023

10.26434/chemrxiv-2023-c9nrf

Nanoscience

Working Paper

Systematic Evolution of High-affinity ssDNA Sequence to Carbon Nanotube

Dakyeon Lee, Jaekang Lee, Woojin Kim, Yeongjoo Suh, Jiwoo Park, Sungjee Kim, YongJoo Kim, Sunyoung Kwon, Sanghwa Jeong

Version undefined posted 12 October 2023

Posted

Oct 12, 2023

10.26434/chemrxiv-2023-vs1db

Energy

Working Paper

Evaluating development of empirical estimates using two top-down methods at midstream natural gas facilities

Jenna Brown, Matthew Harrison, Tecle Rufael, Selina Roman-White, Gregory Ross, Fiji George, Daniel Zimmerle

Version undefined posted 12 October 2023

Posted

Oct 12, 2023

10.26434/chemrxiv-2023-9j9ht

Theoretical and Computational Chemistry

Working Paper

Resonance Theory of Vibrational Polariton Chemistry at the Normal Incidence

Wenxiang Ying, Michael Taylor, Pengfei Huo

Version undefined posted 12 October 2023

Posted

Oct 12, 2023

10.26434/chemrxiv-2023-3chzx

Materials Chemistry

Working Paper

Synthesis of Ultra-small size Orthorhombic CsPbBr3 Perovskite Nanocrystal

Anupam Manna, Prasenjit Mal

Version undefined posted 12 October 2023

Posted

Oct 12, 2023

10.26434/chemrxiv-2023-8t44t

Inorganic Chemistry

Working Paper

Introducing SpectraFit: An Open-Source Tool for Interactive Spectral Analysis.

Anselm W. Hahn, Joseph Zsombor-Pindera, Pierre Kennepohl, Serena DeBeer

Version undefined posted 12 October 2023

Posted

Oct 12, 2023

10.26434/chemrxiv-2023-cdrxf

Polymer Science

Working Paper

Diverse Metastable Diarylacetonitrile Radicals Generated by Polymer Mechanochemistry

Takumi Yamamoto, Daisuke Aoki, Koichiro Mikami, Hideyuki Otsuka

Version undefined posted 12 October 2023

Posted

Oct 12, 2023

10.26434/chemrxiv-2023-ss0w5

Biological and Medicinal Chemistry

Working Paper

Neuroengineering: ferromagnetic nano (micro) implants. Magnetic-hypnotic effect control of animal behavior by an external magnetic field

Sergey Varfolomeev, Valeriy Kalinichenko, Yuriy Kuznetsov, Valeriy Bykov, Irina Gachok, Svetlana Tsybenova

Version undefined posted 12 October 2023

Posted

Oct 12, 2023

10.26434/chemrxiv-2023-4bft7

Physical Chemistry

Working Paper

Catalytic efficiencies for atmospheric methane removal in the high-chlorine regime

Luisa Pennacchio, Maarten van Herpen, Daphne Meidan, Alfonso Saiz-Lopez, Matthew S. Johnson

Version undefined posted 12 October 2023

Posted

Oct 12, 2023

10.26434/chemrxiv-2023-3r8sf

Earth, Space, and Environmental Chemistry

Working Paper

A High Efficiency Gas Phase Photoreactor for Eradication of Methane from Low-Concentration Sources

Morten Krogsbøll, Hugo S. Russell, Matthew S. Johnson

Version undefined posted 12 October 2023

Posted

Oct 12, 2023

10.26434/chemrxiv-2023-s7fbl

Inorganic Chemistry

Working Paper

Nanographene-based Metal-Organic Frameworks for Engineering Energy Transfer Pathways

Junghye Lee, Eunhye Hwang, Tae In Kim, Eunji Jin, Eunchan Cho, Young S. Park, Seung Kyu Min, Tae-Hyuk Kwon, Wonyoung Choe

Version undefined posted 13 October 2023

Posted

Oct 13, 2023

10.26434/chemrxiv-2023-tbfns

Theoretical and Computational Chemistry

Working Paper

Can Iron-porphyrins behave as Single-molecule Magnets?

Aritra Mukhopadhyaya, Md. Ehesan Ali

Version undefined posted 13 October 2023

Posted

Oct 13, 2023

10.26434/chemrxiv-2023-cw81p

Analytical Chemistry

Working Paper

Does Storage Post Sampling Influence the Stability of Sebum when used for Mass Spectrometry Metabolomics Analysis?

Caitlin Walton-Doyle, Eleanor Sinclair, Humayra Begum, Katherine Hollywood, Drupad Trivedi, Perdita Barran

Version undefined posted 13 October 2023

Posted

Oct 13, 2023

10.26434/chemrxiv-2023-wxv2b-v2

Organic Chemistry

Working Paper

Carbon Bond Catalysis: Dialkyl Sulfates, Alkyl Sulfonates and Alkyl Hal-ides as Catalysts in Acetal Forming and Related Reactions

Rajendar Goreti, Tanmay Sarkar, Reyno R. S., Keerthana S

Version undefined posted 13 October 2023

Posted

Oct 13, 2023

10.26434/chemrxiv-2023-1xg7v-v2

Theoretical and Computational Chemistry

Working Paper

The maximal and current accuracy of rigorous protein-ligand binding free energy calculations

Gregory A Ross, Chao Lu, Guido Scarabelli, Steven K. Albanese, Evelyne Houang, Robert Abel, Edward D. Harder, Lingle Wang

Version undefined posted 13 October 2023

Posted

Oct 13, 2023

10.26434/chemrxiv-2022-p2vpg-v2

Organic Chemistry

Working Paper

Beyond strain release: Delocalization-enabled organic reactivity

Alistair Sterling, Russell Smith, Edward Anderson, Fernanda Duarte

Version undefined posted 13 October 2023

Posted

Oct 13, 2023

10.26434/chemrxiv-2021-n0xm9-v3

Polymer Science

Working Paper

Polymer brush bilayer under non-equilibrium shear inversion: An MD simulation approach

Mike Edwards

Version undefined posted 13 October 2023

Posted

Oct 13, 2023

10.26434/chemrxiv-2023-ls2md-v3

Materials Chemistry

Working Paper

Polyelectrolyte Complex Hydrogel Scaffoldings Enable Extrusion-based 3D Bioprinting of Low-Viscosity Bioinks

Tobias Gockler, Defu Li, Alisa Grimm, Felix Mecklenburg, Michael Grün, Ute Schepers, Samanvaya Srivastava

Version undefined posted 13 October 2023

Posted

Oct 13, 2023

10.26434/chemrxiv-2023-v2tx2-v2

Catalysis

Working Paper

Overcoming the Strong Metal-support Interaction in Ni Clusters/TiO2 Catalyst for Selective CO2 Hydrogenation

Jin-Ying Li, Xiao-Meng Lai, Hao Gu, Cong-Xiao Wang, Xin-Pu Fu, Wei-Wei Wang, Qiang Fu, Feng Ryan Wang, Chao Ma, Chunjiang Jia

Version undefined posted 13 October 2023

Posted

Oct 13, 2023

10.26434/chemrxiv-2023-bm0gl

Catalysis

Working Paper

The decisive role of CuI-framework O binding in oxidation half cycle of selective catalytic reduction

Yiyun Liu, Jasper Berry-Gair, Zhipeng Wang, Liqun Kang, Bolun Wang, Xuze Guan, Sushila Marlow, Junrun Feng, Loredana Mantarosie, David Thompsett, Misbah Sarwar, Maria Pia Ruggeri, Shusaku hayama, Furio Cora, Feng Ryan Wang

Version undefined posted 13 October 2023

Posted

Oct 13, 2023

10.26434/chemrxiv-2023-xljnc

Catalysis

Working Paper

Moisture-Assisted Hydroboration of Nitriles and Conversion Thereof to N-Heterocyles and N-Containing Derivatives

Hoai Son Doan, Khanh Binh Mai, Thanh Vinh Nguyen

Version undefined posted 13 October 2023

Posted

Oct 13, 2023

10.26434/chemrxiv-2023-8f8n8

Biological and Medicinal Chemistry

Working Paper

Cyclic Peptides as Aggregation Inhibitors for Sickle Cell Disease

Vasco Neto, Bruno Victor, Nuno Galamba

Version undefined posted 13 October 2023

Posted

Oct 13, 2023

10.26434/chemrxiv-2023-qrzl0

Physical Chemistry

Working Paper

Protein Stability in a Natural Deep Eutectic Solvent: Preferential Hydration or Solvent Slaving?

Inês Gomes, Nuno Galamba

Version undefined posted 13 October 2023

Posted

Oct 13, 2023

10.26434/chemrxiv-2023-7l8l3

Materials Science

Working Paper

Nanoporous Materials as Carriers of Hydrogen Peroxide Vapour: a New Bio-Decontamination Technology

Fadhil Musa, Raquel Nogueira, Margarida Beiral, Fernando Antunes, João Pires

Version undefined posted 13 October 2023

Posted

Oct 13, 2023

10.26434/chemrxiv-2023-0701v

Theoretical and Computational Chemistry

Working Paper

Accelerating antibiotic discovery by leveraging machine learning models: Application to identify novel inorganic complexes

Miroslava Nedyalkova, Gözde Demirci, Youri Cortat, Kevin Schindler, Fatlinda Rhamani, Aleksandar Pavic, Fabio Zobi, Marco Lattuada

Version undefined posted 13 October 2023

Posted

Oct 13, 2023

10.26434/chemrxiv-2023-6hngt-v2

Catalysis

Review

Earth materials like Bauxite Ore as Strategic Material for Advanced Technological Applications and Beyond

Mamadou Kalan DIALLO

Version undefined posted 13 October 2023

Posted

Oct 13, 2023

10.26434/chemrxiv-2023-ckc3m

Physical Chemistry

Working Paper

The Surface of Colloidal Nanoparticles Revealed by Vibrational Sum Frequency Scattering Spectroscopy

Ashley Mapile, Michael LeRoy, Kevin Fabrizio, Lawrence Scatena, Carl Brozek

Version undefined posted 13 October 2023

Posted

Oct 13, 2023

10.26434/chemrxiv-2023-bf7wr

Organic Chemistry

Working Paper

Application of Taylor Vortex Flow Reactor Enabling Precise Control of Nucleation in Reactive Crystallization

Masahiro Hosoya, Atsushi Manaka, Takahiro Kawajiri, Takafumi Ohara

Version undefined posted 13 October 2023

Posted

Oct 13, 2023

10.26434/chemrxiv-2023-qlgqq

Physical Chemistry

Working Paper

Sodium Carbonate ion complexes modify water structure at electrode interfaces

Amro Dodin, Gang-Hua Deng, Jaclyn A. Rebstock, Quansong Zhu, David T. Limmer, L. Robert Baker

Version undefined posted 13 October 2023

Posted

Oct 13, 2023

10.26434/chemrxiv-2023-ptff7

Catalysis

Working Paper

In situ formation of a melt-solid interface towards stable oxygen reduction in protonic ceramic fuel cells

Desheng Feng, Mengran Li, Vanessa K Peterson, Rijia Lin, Anita D'Angelo, Olexandra Marenych, Anya Yago, Bin Zulkifli Muhammad Yazid, Shuai Gao, Tianjiu Zhu, Yuming Wu, Zhonghua Zhu

Version undefined posted 13 October 2023

Posted

Oct 13, 2023

10.26434/chemrxiv-2023-lgxmt

Catalysis

Working Paper

Fixing flavins: hijacking a flavin transferase for equipping flavoproteins with a covalent flavin cofactor

Yapei Tong, Saniye Kaya, Sara Russo, Henriette Rozeboom, Hein Wijma, Marco Fraaije

Version undefined posted 13 October 2023

Posted

Oct 13, 2023

10.26434/chemrxiv-2023-sbcdx

Organic Chemistry

Working Paper

Organocatalytic Asymmetric α-C-H Functionalization of Alkyl Amines

Tianran Deng, Xiang-Lei Han, Cheng Cheng, Xiangyuan Liu, Yang Yu, Yuhong Gao, Keqiang Wu, Zhenghua Li, Jisheng Luo, Li Deng

Version undefined posted 13 October 2023

Posted

Oct 13, 2023

10.26434/chemrxiv-2023-flm08

Organic Chemistry

Review

Synthesis and Biological Activity of Penaresidins A and B, Penazetidine A, and Related Analogs

Corinna Schindler, Sean Burns, Timothy McClure, Seren Parikh

Version undefined posted 16 October 2023

Posted

Oct 16, 2023

10.26434/chemrxiv-2023-1k9ls

Theoretical and Computational Chemistry

Working Paper

Markov state models: to optimize or not to optimize

Robert Arbon, Yanchen Zhu, Antonia S. J. S. Mey

Version undefined posted 16 October 2023

Posted

Oct 16, 2023

10.26434/chemrxiv-2023-rrpkw-v2

Materials Chemistry

Working Paper

Exploitation of MOF decomposition mechanisms to tailor MOF-derived carbon structure in mono- and multimetallic PCN-250

Joshua A. Powell, Hengyu Lin, Yu-Chuan Hsu, Desirée E. Young, Hong-Cai Zhou

Version undefined posted 16 October 2023

Posted

Oct 16, 2023

10.26434/chemrxiv-2023-gx55c-v3

Theoretical and Computational Chemistry

Working Paper

QMrebind: Incorporating quantum mechanical force field reparameterization at the ligand binding site for improved drug-target kinetics through milestoning simulations

Anupam Anand Ojha, Lane Votapka, Rommie Amaro

Version undefined posted 16 October 2023

Posted

Oct 16, 2023

10.26434/chemrxiv-2023-s4n3r-v2

Analytical Chemistry

Working Paper

Unveiling the Power of Negative Ion Mode ESI-MS: Identifying Species with Remarkable Signal Intensity and Collisional Stability

Benjamin Warnes, Jasmine Chihabi, Jeffrey Manthorpe

Version undefined posted 16 October 2023

Posted

Oct 16, 2023

10.26434/chemrxiv-2023-85mkn-v3

Organometallic Chemistry

Working Paper

Mechanistic study of the atomic layer deposition of cobalt: A combined mass spectrometric and computational approach

Sofia Donnecke, Mathias Paul, Serena Chan, Veronica Tse, Jigyasa Sachdeva, Peter J. H. Williams, Allen G. Oliver, Irina Paci, J. Scott McIndoe

Version undefined posted 16 October 2023

Posted

Oct 16, 2023

10.26434/chemrxiv-2023-sspnq-v4

Materials Chemistry

Working Paper

Statistically derived proxy potentials accelerate geometry optimisation of crystal structures

Dmytro Antypov, Christopher M. Collins, Andrij Vasylenko, Vladimir Gusev, Michael W. Gaultois, George R. Darling, Matthew S. Dyer, Matthew J. Rosseinsky

Version undefined posted 16 October 2023

Posted

Oct 16, 2023

10.26434/chemrxiv-2023-c0741

Physical Chemistry

Working Paper

The role of helicity in PFAS resistance to degradation: DFT simulation of electron capture and defluorination

Matt McTaggart, Cecile Malardier-Jugroot

Version undefined posted 16 October 2023

Posted

Oct 16, 2023

10.26434/chemrxiv-2023-lvj76

Theoretical and Computational Chemistry

Working Paper

Knot data analysis using multiscale Gauss link integral

Li Shen, Hongsong Feng, Fengling Li, Fengchun Lei, Jie Wu, Guo-wei Wei

Version undefined posted 16 October 2023

Posted

Oct 16, 2023

10.26434/chemrxiv-2023-s83vq

Physical Chemistry

Working Paper

Quorum sensing in emulsion droplet swarms driven by a surfactant competition system.

Pieter J. de Visser, Dimitrios Karagrigoriou, Anne-Déborah C. Nguindjel, Peter A. Korevaar

Version undefined posted 16 October 2023

Posted

Oct 16, 2023

10.26434/chemrxiv-2023-7r6ks

Theoretical and Computational Chemistry

Working Paper

Automatic potential energy surface exploration by accelerated reactive MD simulations: from pyrolysis to oxidation chemistry

Wassja Kopp, Can Huang, Yuqing Zhao, Peiyang Yu, Felix Schmalz, Lukas Krep, Kai Leonhard

Version undefined posted 16 October 2023

Posted

Oct 16, 2023

10.26434/chemrxiv-2023-j1bgd

Inorganic Chemistry

Working Paper

A Tetrahedral Neptunium(V) Complex

Julie Niklas, Kaitlyn Otte, Chad Studvick, Sabyasachi Roy Chowdhury, Bess Vlaisavljevich, John Bacsa, Ivan Popov, Henry La Pierre

Version undefined posted 16 October 2023

Posted

Oct 16, 2023

10.26434/chemrxiv-2023-1v00g

Organic Chemistry

Working Paper

Cation Delocalization and Photo-isomerization Enhance the QY of a Green-light Responsive Photocleavable Protecting Group

Albert Marten Schulte, Lianne Smid, Georgios Alachouzos, Wiktor Szymanski, Ben L. Feringa

Version undefined posted 16 October 2023

Posted

Oct 16, 2023

10.26434/chemrxiv-2023-hfmzf

Analytical Chemistry

Working Paper

Autonomous closed-loop mechanistic investigation of molecular electrochemistry via automation

Hongyuan Sheng, Jingwen Sun, Oliver Rodríguez, Benjamin Hoar, Weitong Zhang, Danlei Xiang, Tianhua Tang, Avijit Hazra, Daniel Min, Abigail Doyle, Matthew Sigman, Cyrille Costentin, Quanquan Gu, Joaquín Rodríguez-López, Chong Liu

Version undefined posted 16 October 2023

Posted

Oct 16, 2023

10.26434/chemrxiv-2023-psqxj

Theoretical and Computational Chemistry

Working Paper

Emerging topics – bibliometric-based methodology

Julian Ivanov, Alan Lipkus, Haitao Chen, Chris Aultman, Kavita Iyer, Rumiana Tenchov, Qiongqiong Zhou

Version undefined posted 16 October 2023

Posted

Oct 16, 2023

10.26434/chemrxiv-2023-7d37m

Organic Chemistry

Working Paper

Phototriggered Butenolide Formation from a Cyclobutenedione and an Acidic Nucleophile

Kenji Mishiro, Aiko Sesumi, Takanori Fujii, Taniyuki Furuyama, Munetaka Kunishima

Version undefined posted 16 October 2023

Posted

Oct 16, 2023

10.26434/chemrxiv-2023-mh95l

Nanoscience

Working Paper

Co-transcriptional allosteric regulation of synthetic nucleic acid receptors

Daniela Sorrentino, Simona Ranallo, Eiji Nakamura, Elisa Franco, Francesco Ricci

Version undefined posted 16 October 2023

Posted

Oct 16, 2023

10.26434/chemrxiv-2023-v9pgb

Theoretical and Computational Chemistry

Working Paper

In silico investigation of the interaction between α-synuclein aggregates and organic supramolecular assemblies

Laura Le Bras, Yves Dory, Benoît Champagne

Version undefined posted 16 October 2023

Posted

Oct 16, 2023

10.26434/chemrxiv-2023-v305j

Organic Chemistry

Review

Crown Ether Active Template Synthesis of Rotaxanes

Stephen Fielden

Version undefined posted 16 October 2023

Posted

Oct 16, 2023

10.26434/chemrxiv-2023-tflfq

Physical Chemistry

Working Paper

Metastability and polymorphism in dihydroxybenzenes – implications for thermal energy storage

Tomas Northam de la Fuente, Mattia Gaboardi, Kalith Ismail, Valerio Di Lisio, Daniele Cangialosi, Alberto Otero-de-la-Roza, Pedro Coto, Felix Fernandez-Alonso

Version undefined posted 16 October 2023

Posted

Oct 16, 2023

10.26434/chemrxiv-2023-7hlkq

Analytical Chemistry

Working Paper

200 GHz single chip dynamic nuclear polarization microsystems

Nergiz Sahin Solmaz, Reza Farsi, Giovanni Boero

Version undefined posted 16 October 2023

Posted

Oct 16, 2023

10.26434/chemrxiv-2023-zdk7d

Inorganic Chemistry

Working Paper

Flash-within-flash synthesis of gram-scale solid-state materials

Chi Choi, Jaeho Shin, Lucas Eddy, Victoria Granja, Kevin Wyss, Bárbara Damasceno, Hua Gao, Guanhui Gao, Yufeng Zhao, C. Fred Higgs, III, Yimo Han, James Tour

Version undefined posted 16 October 2023

Posted

Oct 16, 2023

10.26434/chemrxiv-2023-h2nph

Energy

Working Paper

One-pot Synthesis of a Visible-light Responsive Carbon Nitride/TiO2 Heterointerface Material for Photoelectrocatalytic Applications

Ingrid F. Silva, Carolina Pulignani, Jokotadeola Odutola, Alexey Galushchinskiy, Ivo F. Texeira, Mark Isaacs, Camilo A. Mesa, Ernesto Scoppola, Albert These, Bolortuya Badamdorj, Miguel Ángel Muñoz-Márquez, Ivo Zizak, Robert Palgrave, Nadezda V. Tarakina, Sixto Gimenez, Christoph Brabec, Julien Bachmann, Emiliano Cortes, Nikolai Tkachenko, Oleksandr Savateev, Pablo Jiménez-Calvo

Version undefined posted 16 October 2023

Posted

Oct 16, 2023

10.26434/chemrxiv-2023-v4xq7

Organic Chemistry

Working Paper

Topology switch between AIE and ACQ: a balance of substituents

Patryk Rybczyński, Tadeusz Muzioł, Anna Kaczmarek-Kędziera, Borys Osmialowski

Version undefined posted 16 October 2023

Posted

Oct 16, 2023

10.26434/chemrxiv-2023-3lv53

Organic Chemistry

Working Paper

Design, synthesis, chemical and biological evaluation of 2,5,5-trisubstituted-1,2-thiazepan-6-one 1,1-dioxides

Demyd Milokhov, Mykhailo Pomalin, Mykola Balabushko, Vladyslav Holubnychyi, Vasyl Hys, Pavlo Virych, Petro Virych, Nataliia Lukianova, Vasyl Chumachenko, Svitlana Shishkina, Yulian Volovenko, Alexey Dobrydnev

Version undefined posted 17 October 2023

Posted

Oct 17, 2023

10.26434/chemrxiv-2023-m5z1r

Biological and Medicinal Chemistry

Working Paper

Distinct aggregation and toxicity of N-terminally truncated Abeta4-42 over Abeta1-42 in the presence of Zn(II)

Chanju Na, Gunhee Kim, Wojciech Bal, Eunju Nam, Mi Hee Lim

Version undefined posted 17 October 2023

Posted

Oct 17, 2023

10.26434/chemrxiv-2023-061jk

Organic Chemistry

Working Paper

Chemo- and Enantioselective Intramolecular Silver-Catalyzed Aziridinations of Carbamimidates

Tuan Anh Trinh, Yue Fu, Derek Hu, Soren Zappia, Ilia Guzei, Peng Liu, Jennifer Schomaker

Version undefined posted 17 October 2023

Posted

Oct 17, 2023

10.26434/chemrxiv-2023-d4q6z

Physical Chemistry

Working Paper

Durable Light-Driven pH Switch for CO2 Capture/Release Enabled by Tuning Solvation Environment of Photoacids

Anna de Vries, Kateryna Goloviznina, Manuel Reiter, Mathieu Salanne, Maria R. Lukatskaya

Version undefined posted 17 October 2023

Posted

Oct 17, 2023

10.26434/chemrxiv-2023-s60n5-v3

Theoretical and Computational Chemistry

Working Paper

CONQUEST: Conformer-generator via Quantum Electronic Structure Torsions

Jack Miller, Jorge Galvez Vallejo, Giuseppe Maria Junior Barca

Version undefined posted 17 October 2023

Posted

Oct 17, 2023

10.26434/chemrxiv-2023-wx1tr-v2

Physical Chemistry

Working Paper

Characterising conical intersections in DNA/RNA nucleobases with multiconfigurational wave functions of varying active space size

Juliana Cuéllar-Zuquin, Ana Julieta Pepino, Ignacio Fernández Galván, Ivan Rivalta, Francesco Aquilante, Marco Garavelli, Roland Lindh, Javier Segarra-Martí

Version undefined posted 17 October 2023

Posted

Oct 17, 2023

10.26434/chemrxiv-2023-m5s0w-v2

Theoretical and Computational Chemistry

Working Paper

Novel Computational Chemistry Infrastructure for Simulating Astatide in Water: From Basis Sets to Force Fields Using Particle Swarm Optimization

Kennet Espinosa, Alexei Kananenka, Alexander Rusakov

Version undefined posted 17 October 2023

Posted

Oct 17, 2023

10.26434/chemrxiv-2023-jvqhr-v2

Catalysis

Working Paper

Near Infrared Light-Triggered Photocatalytic Decaging for Remote-Controlled Spatiotemporal Activation in Living Mice

Xuan Liang, Shan Qian, Zhizheng Lou, Renming Hu, Yuchen Hou, Peng R. Chen, Xinyuan Fan

Version undefined posted 17 October 2023

Posted

Oct 17, 2023

10.26434/chemrxiv-2023-wq085-v2

Materials Chemistry

Working Paper

Tribological Behaviour of Aluminium-Copper-Cullet Metal Composite

Awwal Hussain Nuhu, SUZI Salwah Jikan, SALIZA Asman, NUR AZAM Badarulzaman, ABDULLAHI Tijjani, MUNIRA Khalid

Version undefined posted 17 October 2023

Posted

Oct 17, 2023

10.26434/chemrxiv-2023-5pg50-v2

Theoretical and Computational Chemistry

Working Paper

Leveraging Large Language Models for Predictive Chemistry

Kevin Maik Jablonka, Philippe Schwaller, Andres Ortega-Guerrero, Berend Smit

Version undefined posted 17 October 2023

Posted

Oct 17, 2023

10.26434/chemrxiv-2023-fw8n4-v3

Physical Chemistry

Working Paper

Water-Mediated Charge Transfer and Electron Localization in a Co3Fe2 Cyanide-Bridged Trigonal Bipyramidal Complex

Emily Hruska, Quansong Zhu, Somnath Biswas, Matthew Fortunato, Dustin Broderick, Christine Morales, John Herbert, Claudia Turro, L. Robert Baker

Version undefined posted 17 October 2023

Posted

Oct 17, 2023

10.26434/chemrxiv-2023-bp4d8

Analytical Chemistry

Working Paper

Optofluidic Force Induction meets Raman Spectroscopy and Inductively Coupled Plasma – Mass Spectrometry: A new hyphenated technique for comprehensive and complementary characterisations of single particles

Christian Neuper, Marko Šimić, Thomas Lockwood, Raquel Gonzalez de Vega, Ulrich Hohenester, Harald Fitzek, Lukas Schlatt, Christian Hill, David Clases

Version undefined posted 17 October 2023

Posted

Oct 17, 2023

10.26434/chemrxiv-2023-hwgll

Theoretical and Computational Chemistry

Working Paper

Assessing the Stability of Isoniazid(INH) and Phenol Hydrazide Synthons in Tuberculosis Drugs: A Comparative Study via Benzaldehyde-Derived Phenolic Hydrazone Formation

Natalie Yeung

Version undefined posted 17 October 2023

Posted

Oct 17, 2023

10.26434/chemrxiv-2023-tmn7d

Catalysis

Review

Understanding the Dynamic Aggregation in Single Atom Catalysis

Laihao Liu, Tiankai Chen, Zhongxin Chen

Version undefined posted 17 October 2023

Posted

Oct 17, 2023

10.26434/chemrxiv-2023-thjhj

Nanoscience

Working Paper

Synthesis of Prussian Blue nanoparticles in water/alcohol mixtures

Pavel Khramtsov, Maria Kropaneva, Dmitriy Kiselkov, Artem Minin, Larisa Chekanova, Mikhail Rayev

Version undefined posted 17 October 2023

Posted

Oct 17, 2023

10.26434/chemrxiv-2023-96x4h

Catalysis

Working Paper

Investigating the catalytic efficiency of supported NHC-Ag(I) com-plexes in Borono-Minisci reaction

Giada Moroni, Elena Bombonato, Samuele Bonafè, Alessandro Di Michele, Sara Presenti, Sara Guarienti, Massimo Marcaccio, Roccaldo Sardella, Paolo Ronchi, Antimo Gioiello

Version undefined posted 17 October 2023

Posted

Oct 17, 2023

10.26434/chemrxiv-2023-gpkcs

Polymer Science

Working Paper

Cascade exotherms for rapidly producing hybrid non-isocyanate polyurethane foams from room temperature formulations

Maxime Bourguignon, Bruno Grignard, Christophe Detrembleur

Version undefined posted 17 October 2023

Posted

Oct 17, 2023

10.26434/chemrxiv-2023-t48bf

Energy

Working Paper

VOLTA: a tool for battery screening bridging the gap between virtual electrode materials and practical applications

Antonio Carnevali, Rosa Palacin, Clare Grey, Alejandro A. Franco

Version undefined posted 17 October 2023

Posted

Oct 17, 2023

10.26434/chemrxiv-2023-vcgnf

Theoretical and Computational Chemistry

Working Paper

Binding Sites of Bicarbonate in PEP Carboxylase

Nicolas Chéron

Version undefined posted 17 October 2023

Posted

Oct 17, 2023

10.26434/chemrxiv-2023-kl8vh

Materials Chemistry

Working Paper

Flash upcycling of waste glass fiber-reinforced plastics to phase-controllable silicon carbide

Yi Cheng, Jinhang Chen, Bing Deng, Weiyin Chen, Karla Silva, Lucas Eddy, Gang Wu, Ying Chen, Bowen Li, Carter Kittrell, Shichen Xu, Tengda Si, Angel Martí, Boris Yakobson, Yufeng Zhao, James Tour

Version undefined posted 17 October 2023

Posted

Oct 17, 2023

10.26434/chemrxiv-2023-bb9b0

Organic Chemistry

Working Paper

15NRORC: An Azine Labeling Protocol

Zachary Tolchin, Joel Smith

Version undefined posted 17 October 2023

Posted

Oct 17, 2023

10.26434/chemrxiv-2023-cb5lg

Polymer Science

Working Paper

Triplet Upconversion Under Ambient Conditions Enables Digital Light Processing 3D Printing

Connor O'Dea, Jussi Isokuortti, Emma Comer, Sean Roberts, Zachariah Page

Version undefined posted 17 October 2023

Posted

Oct 17, 2023

10.26434/chemrxiv-2023-f1qhq

Materials Science

Review

Organic Optoelectronic Devices Based on Through-Space Interaction

Jiaqi Peng, Liyuan Hou, Dan Liu, Zheng Zhao, Jianquan Zhang, Zijie Qiu, Ben Zhong Tang

Version undefined posted 17 October 2023

Posted

Oct 17, 2023

10.26434/chemrxiv-2023-4q2v2

Materials Science

Working Paper

Competitive CO2/H2O Adsorption on CALF-20

Tai Nguyen, Bhubesh Balasubramaniam, Nicholas Fylstra, Racheal Huynh, George Shimizu, Arvind Rajendran

Version undefined posted 17 October 2023

Posted

Oct 17, 2023

10.26434/chemrxiv-2023-f3rzv

Organic Chemistry

Working Paper

Driving t-Butyl Axial: The Effect of Small Spirocyclic Rings on A-Values

Anthony Izzotti, James Gleason

Version undefined posted 17 October 2023

Posted

Oct 17, 2023

10.26434/chemrxiv-2023-v2j2l

Analytical Chemistry

Working Paper

The utility of supercritical fluid chromatography for the separation and potential purification of organic light-emitting diode (OLED) materials

Tanvir Amit, Luis Colon

Version undefined posted 17 October 2023

Posted

Oct 17, 2023

10.26434/chemrxiv-2023-8dg41

Chemical Education

Working Paper

Calcium-Promoted [3+3] Annulation of Morita-Baylis-Hillman Ketones with 2-Aminobenzothiazoles to Construct Pyrimidobenzothiazoles

Rajkiran Kumari, Srinivasan Easwar

Version undefined posted 17 October 2023

Posted

Oct 17, 2023

10.26434/chemrxiv-2023-x7lvt

Organic Chemistry

Working Paper

Protecting-Group-Free Mechanosynthesis of Amides from Hydroxycarboxylic Acids: Application to the Synthesis of Imatinib

Tatsiana Nikonovich, Tatsiana Jarg, Jevgenija Martõnova, Artjom Kudrjašov, Danylo Merzhyievskyi, Marina Kudrjašova, Fabrice Gallou, Riina Aav, Dzmitry Kananovich

Version undefined posted 17 October 2023

Posted

Oct 17, 2023

10.26434/chemrxiv-2023-d4nxn

Materials Science

Working Paper

Data-driven discovery of intrinsic direct-gap 2D photocatalysts for overall water splitting

Yatong Wang, Geert Brocks, Süleyman Er

Version undefined posted 17 October 2023

Posted

Oct 17, 2023

10.26434/chemrxiv-2023-pn3bw

Polymer Science

Working Paper

Consensus Model of Mechanophore Sensors for Biological Force Measurement

Sumit Mittal, Rongsheng E. Wang, Robert Ros, Alison E. Ondrus, Abishek Singharoy

Version undefined posted 18 October 2023

Posted

Oct 18, 2023

10.26434/chemrxiv-2023-ffv8z

Materials Science

Working Paper

Electrical Anisotropy and its Mitigation in Conductive Polymers Printed by Digital Light Processing

David Tilve-Martinez, Wilfrid Neri, Nicolas Vukadinovic, Benoit Berton, Alain Penicaud, Jinkai Yuan, Philippe Poulin

Version undefined posted 18 October 2023

Posted

Oct 18, 2023

10.26434/chemrxiv-2023-b7jfg

Materials Science

Working Paper

Design rules, accurate enthalpy prediction, and synthesis of stoichiometric Eu3+ quantum memory candidates

Zachary W. Riedel, Daniel P. Shoemaker

Version undefined posted 18 October 2023

Posted

Oct 18, 2023

10.26434/chemrxiv-2023-lcm3w-v2

Biological and Medicinal Chemistry

Working Paper

A COMPARATIVE STUDY ON THE EFFECTS OF Camellia sinensis EXTRACT AND SALICYLIC ACID TOPICAL FORMULATION ON SELECTED STUDENTS WITH ACNE VULGARIS

Onyeka Asumah, Nathan Oparaeche

Version undefined posted 18 October 2023

Posted

Oct 18, 2023

10.26434/chemrxiv-2023-ph1mf

Materials Chemistry

Working Paper

Kraft lignin-derived micro- and mesoporous nitrogen-doped carbon adsorbent for air and water purification

Oleg Tkachenko, Alina Nikolaichuk, Nataliia Fihurka, Andreas Backhaus, Julie B. Zimmerman, Maria Strømme, Tetyana Budnyak

Version undefined posted 18 October 2023

Posted

Oct 18, 2023

10.26434/chemrxiv-2023-pg6pq

Organic Chemistry

Working Paper

Direct C3-functionalization of indoles with alpha-heteroaryl-substituted methyl alcohols via a metal-free hydrogen autotransfer-type reaction

Ethan Pazur, Nikhil Tasker, Peter Wipf

Version undefined posted 18 October 2023

Posted

Oct 18, 2023

10.26434/chemrxiv-2023-8tc7m-v2

Catalysis

Working Paper

Classification of Hemilabile Ligands Using Machine Learning

Ilia Kevlishvili, Chenru Duan, Heather Kulik

Version undefined posted 18 October 2023

Posted

Oct 18, 2023

10.26434/chemrxiv-2023-66jqr-v2

Physical Chemistry

Working Paper

An Accurate and Universal Method for the Anharmonic Vibrational Analysis of the Raman Active C≡C Stretch of Terminal Alkynes

Kristina Streu, Sara Hunsberger, Jeanette Patel, Xiang Wan, Clyde A. Daly Jr.

Version undefined posted 18 October 2023

Posted

Oct 18, 2023

10.26434/chemrxiv-2023-2w6xx-v2

Earth, Space, and Environmental Chemistry

Working Paper

Confocal Surface-enhanced Raman Imaging of the Intestine Barrier Crossing Behavior of Dual-functional Plasmonic Nanoplastics in Daphnia magna

Anupam Das, Lynn R. Terry, Sage Sanders, Huiyuan Guo

Version undefined posted 18 October 2023

Posted

Oct 18, 2023

10.26434/chemrxiv-2023-z719d-v3

Materials Chemistry

Working Paper

Discovering a Herbicide Terminator: The Role of Metals in Eliminating Glyphosate by Metal-Organic Frameworks

Kyriakos Stylianou, Nan Chieh Chiu, Jacob Lessard, Emmanuel Nyela Musa, Logan Lancaster, Clara Wheeler, Taylor Krueger, Cheng Chen, Trenton Gallagher, Makenzie Nord, Hongliang Huang, Paul Ha-Yeon Cheong, Chong Fang

Version undefined posted 18 October 2023

Posted

Oct 18, 2023

10.26434/chemrxiv-2023-t51x7

Physical Chemistry

Working Paper

Boosting membrane interactions and antimicrobial effects of photocatalytic titanium dioxide nanoparticles by peptide coating.

Lucrezia Caselli, Elisa Parra-Ortiz, Samantha Micciulla, Maximilian Skoda, Sara Malekkhaiat Häffner, Emilie Marie Nielsen, Mariena van der Plas, Martin Malmsten

Version undefined posted 18 October 2023

Posted

Oct 18, 2023

10.26434/chemrxiv-2023-fp4rj

Organic Chemistry

Working Paper

Catalyst and Medium Control over Rebound Pathways in Manganese-Catalyzed Methylenic C-H Bond Oxidation

Marco Galeotti, Massimo Bietti, Miquel Costas

Version undefined posted 18 October 2023

Posted

Oct 18, 2023

10.26434/chemrxiv-2023-q12t1

Materials Chemistry

Working Paper

Predicting ion diffusion from the shape of potential energy landscapes

Hannes Gustafsson, Melania Kozdra, Berend Smit, Senja Barthel, Amber Mace

Version undefined posted 18 October 2023

Posted

Oct 18, 2023

10.26434/chemrxiv-2023-0cdjv

Catalysis

Working Paper

Mechano-Electron Spin Coupling Modulates the Reactivity of Individual Coronazymes

Li Zuo, Jiahao Ji, Pravin Pokhrel, Bishal Pokhrel, Kehao Ren, Hanbin Mao, Hao Shen

Version undefined posted 18 October 2023

Posted

Oct 18, 2023

10.26434/chemrxiv-2023-tt4bh

Theoretical and Computational Chemistry

Working Paper

Constant-pH Simulations with the Polarizable Atomic Multipole AMOEBA Force Field

Andrew Thiel, Matthew Speranza, Sanika Jadhav, Lewis Stevens, Daniel Unruh, Pengyu Ren, Jay Ponder, Jana Shen, Michael Schnieders

Version undefined posted 18 October 2023

Posted

Oct 18, 2023

10.26434/chemrxiv-2023-96z34

Physical Chemistry

Working Paper

Theoretical basis for interpreting heterodyne chirality-selective sum frequency generation spectra of water

Daniel Konstantinovsky, Ty Santiago, Matthew Tremblay, Garth Simpson, Sharon Hammes-Schiffer, Elsa Chui-Ying Yan

Version undefined posted 18 October 2023

Posted

Oct 18, 2023

10.26434/chemrxiv-2023-3vtfc

Organic Chemistry

Working Paper

Thioimidate Solutions to Thioamide Problems during Peptide Synthesis

Jacob Byerly-Duke, Aaron Donovan, Krishna Sharma, Rida Ibrahim, Brett VanVeller

Version undefined posted 18 October 2023

Posted

Oct 18, 2023

10.26434/chemrxiv-2023-3823q

Theoretical and Computational Chemistry

Working Paper

Thermodynamics of Water and Ice from a Fast and Scalable First-Principles Neuroevolution Potential

Zekun Chen, Margaret L. Berrens, Kam-Tung Chan, Zheyong Fan, Davide Donadio

Version undefined posted 18 October 2023

Posted

Oct 18, 2023

10.26434/chemrxiv-2023-sr496

Biological and Medicinal Chemistry

Working Paper

Development of stapled NONO-associated peptides reveals unexpected cell permeability and nuclear localisation

Reginald Young, Tiancheng Huang, Zijie Luo, Yaw Sing Tan, Amandeep Kaur, Yu Heng Lau

Version undefined posted 18 October 2023

Posted

Oct 18, 2023

10.26434/chemrxiv-2023-1c61c

Analytical Chemistry

Working Paper

Evaluating mass spectrometry based hydroxyl radical protein foot-printing of a benchtop Flash oxidation system against a synchrotron X-ray beamline.

Rohit Jain, Nanak S. Dhillon, Kanchustambham Vijayalakshmi, David T. Lodowski, Erik R. Farquhar, Janna Kiselar, Mark R. Chance

Version undefined posted 18 October 2023

Posted

Oct 18, 2023

10.26434/chemrxiv-2023-2dnhh

Catalysis

Working Paper

Synthesis of Sustainable and Robust Heterogeneous TEMPO Catalyst utilizing Activated Carbon for Aerobic Alcohol Oxidation

Jing Luo, Chenghao Zhang, Wei Liu, Yingying Li, Bingqi Xie, Jisong Zhang

Version undefined posted 18 October 2023

Posted

Oct 18, 2023

10.26434/chemrxiv-2023-v0c8z

Organic Chemistry

Working Paper

Correspondence on “Organo-Mediator Enabled Electrochemical Deuteration of Styrenes”

Simon Kolb, Daniel B. Werz

Version undefined posted 19 October 2023

Posted

Oct 19, 2023

10.26434/chemrxiv-2023-1jngz

Catalysis

Working Paper

Non-idealities in CO2 electroreduction mechanisms revealed by automation-assisted kinetic analysis

Joy Zeng, Vineet Padia, Joseph Maalouf, Aditya Limaye, Alexander Liu, Michael Yusov, Ian Hunter, Karthish Manthiram

Version undefined posted 19 October 2023

Posted

Oct 19, 2023

10.26434/chemrxiv-2023-h0zh1

Organic Chemistry

Working Paper

Toward a General Glycosylation Strategy: Exploring the Dual Functions of Acyl Group Direction in Various Nucleophilic Environments

Yongtao Gao, Wenjie Chen, Juan Zhao, Min Yang, Yongliang Zhang, Changsheng Chen, Linbin Yao, Jiayuan Xu, Fei Wang, Bangzhi Zhang, Guofeng Gu, Bencan Tang, Feng Cai

Version undefined posted 19 October 2023

Posted

Oct 19, 2023

10.26434/chemrxiv-2023-zmb05

Materials Science

Working Paper

Long-term performance of epoxy-based coatings: Hydrothermal exposure

Hossein Zargarnezhad, Dennis Wong, C.N. Catherine Lam, Edouard Asselin

Version undefined posted 19 October 2023

Posted

Oct 19, 2023

10.26434/chemrxiv-2023-pxgxl

Theoretical and Computational Chemistry

Working Paper

Parameterization of general organic polymers within the Open Force Field framework

Connor M. Davel, Timotej Bernat, Jeffrey R. Wagner, Michael R. Shirts

Version undefined posted 19 October 2023

Posted

Oct 19, 2023

10.26434/chemrxiv-2023-f2zxd-v2

Materials Science

Working Paper

Uniform and local degradation of epoxy-based pipeline coatings under service conditions: salt transport and accelerated exposure analysis

Hossein Zargarnezhad, Dennis Wong, CN. Catherine Lam, Edouard Asselin

Version undefined posted 19 October 2023

Posted

Oct 19, 2023

10.26434/chemrxiv-2023-r2t1r

Organometallic Chemistry

Working Paper

Facile access to cationic methylstannylenes and silylenes stabilized by E‒Pt bonding and their methyl group transfer reactivity

Ramadoss Govindarajan, Robert R. Fayzullin, Shubham Deolka, Eugene Khaskin, Serhii Vasylevskyi, Pavan K. Vardhanapu, Shrinwantu Pal, Julia Khusnutdinova

Version undefined posted 19 October 2023

Posted

Oct 19, 2023

10.26434/chemrxiv-2023-6x7f4

Biological and Medicinal Chemistry

Working Paper

Ring-Opening of Glycerol Cyclic Phosphates Leads to a Diverse Array of Potentially Prebiotic Phospholipids

Maaia Aleksandrova, Fidan Rahmatova, David A. Russell, Claudia Bonfio

Version undefined posted 19 October 2023

Posted

Oct 19, 2023

10.26434/chemrxiv-2023-2n1kh

Organic Chemistry

Working Paper

[2.2]Paracyclophane-based coumarins: effective organophotocatalysts for light-induced desulfonylation processes

Jules Brom, Antoine Maruani, Serge Turcaud, Sonia Lajnef, Fabienne Peyrot, Laurent Micouin, Erica Benedetti

Version undefined posted 19 October 2023

Posted

Oct 19, 2023

10.26434/chemrxiv-2023-n4ds3

Energy

Working Paper

Design of organic cathode material based on quinone and pyrazine motifs for rechargeable lithium and zinc batteries

Svit Menart, Olivera Lužanin, Klemen Pirnat, David Pahovnik, Jože Moškon, Robert Dominko

Version undefined posted 19 October 2023

Posted

Oct 19, 2023

10.26434/chemrxiv-2023-xbhbf

Polymer Science

Working Paper

Self-Decorating Cells Via Surface-Initiated Enzymatic Controlled Radical Polymerizations

Andrea Belluati, Dominic Happel, Malte Erbe, Nicole Kirchner, Anna Szwelwicka, Adrian Bloch, Valeria Berner, Andreas Christmann, Brigitte Hertel, Raheleh Pardehkhorram, Amin Reyhani, Harald Kolmar, Nico Bruns

Version undefined posted 19 October 2023

Posted

Oct 19, 2023

10.26434/chemrxiv-2023-2wl84

Materials Chemistry

Working Paper

Quantifying and modulating protein encapsulation in guanosine-based supramolecular particles

Luis A. Prieto-Costas, Génesis R. Rivera-Cordero, Jose M. Rivera

Version undefined posted 19 October 2023

Posted

Oct 19, 2023

10.26434/chemrxiv-2023-t58lb-v3

Polymer Science

Working Paper

Nanopatterned Monolayers of Bioinspired, Sequence-Defined Polypeptoid Brushes for Semiconductor/Bio Interfaces

Beihang Yu, Boyce Chang, Whitney Loo, Scott Dhuey, Padraic O'Reilly, Paul Ashby, Michael Connolly, Grigory Tikhomirov, Ronald Zuckermann, Ricardo Ruiz

Version undefined posted 19 October 2023

Posted

Oct 19, 2023

10.26434/chemrxiv-2023-z6frj-v2

Inorganic Chemistry

Working Paper

Deciphering Trends in Structural Parameters of RE-UiO-66 Metal–Organic Frameworks through Single Crystal Analysis

P. Rafael Donnarumma, Christopher Copeman, Micaela Richezzi, Justin Sardilli, Hatem M. Titi, Ashlee J. Howarth

Version undefined posted 19 October 2023

Posted

Oct 19, 2023

10.26434/chemrxiv-2023-l5nth-v2

Inorganic Chemistry

Working Paper

Geometry and local environment of surface sites in Vanadium-based Ziegler-Natta catalysts from 51V solid-state NMR Spectroscopy

Sebastian Sabisch, Yuya Kakiuchi, Scott R. Docherty, Alexander V. Yakimov, Christophe Copéret

Version undefined posted 19 October 2023

Posted

Oct 19, 2023

10.26434/chemrxiv-2023-f59zx-v3

Inorganic Chemistry

Working Paper

Effect of Increasing Ligand Conjugation in Cu(I) Photosensitizers on NiO Semiconductor Surfaces

Zujhar Singh, Joseph Chiong, Saeid Kamal, Marek Majewski

Version undefined posted 19 October 2023

Posted

Oct 19, 2023

10.26434/chemrxiv-2023-pwt6p

Organic Chemistry

Working Paper

Organocatalytic synthesis of δ-sultone-fused benzofurans by the tandem reaction of β-arylethenesulfonyl fluorides

Qichao Zhang, Fang Zhang, Zhihang Wei, Jichang Liu, Lin He, Guangfen Du

Version undefined posted 19 October 2023

Posted

Oct 19, 2023

10.26434/chemrxiv-2023-tklk0

Organic Chemistry

Working Paper

A Site-Specific Synthetic Route to Substituted Inda(box) Ligands

Kimberly Alley, Aidan Clarkson, Ayaka Uehara, Jeffrey Johnson

Version undefined posted 19 October 2023

Posted

Oct 19, 2023

10.26434/chemrxiv-2023-9lrzv

Organic Chemistry

Working Paper

Cobalt Catalyzed Enantioselective Reductive Coupling of Imines and Internal Alkynes

Kakoli Maji, Angshuman Palai, Biplab Maji

Version undefined posted 19 October 2023

Posted

Oct 19, 2023

10.26434/chemrxiv-2023-rknf4

Energy

Working Paper

Citric acid as electrolyte additive in aqueous Magnesium-Air battery used in Antarctic climate

Iliyan Popov, Boris Shirov, Temenuzhka Spasova, Yovka Milusheva, Adlin Dancheva, Reneta Boukoureshtlieva

Version undefined posted 19 October 2023

Posted

Oct 19, 2023

10.26434/chemrxiv-2023-x9vb8

Analytical Chemistry

Working Paper

Unveiling Autophagy and Aging Through Time-Resolved Imaging of Lysosomal Polarity with a Delayed Fluorescent Emitter

Subhadeep Das, Abhilasha Batra, Subhankar Kundu, Rati Sharma, Abhijit Patra

Version undefined posted 19 October 2023

Posted

Oct 19, 2023

10.26434/chemrxiv-2023-648gg

Earth, Space, and Environmental Chemistry

Working Paper

Electrothermal mineralization of per- and polyfluoroalkyl substances (PFAS) for soil remediation

Yi Cheng, Bing Deng, Phelecia Scotland, Lucas Eddy, Arman Hassan, Bo Wang, Bowen Li, Kevin Wyss, Mine Ucak-Astarlioglu, Jinhang Chen, Tengda Si, Shichen Xu, Xiaodong Gao, Khalil JeBailey, Debadrita Jana, Mark Torres, Michael Wong, Boris Yakobson, Christopher Griggs, Matthew McCary, Yufeng Zhao, James Tour

Version undefined posted 19 October 2023

Posted

Oct 19, 2023

10.26434/chemrxiv-2023-79t7l

Catalysis

Working Paper

Adjusting the Operational Potential Window as a Tool for Prolonging the Durability of Carbon-supported Pt-alloy Nanoparticles as Oxygen Reduction Reaction Electrocatalysts

Tina Đukić, Léonard Jean Moriau, Iva Klofutar, Martin Šala, Luka Pavko, Francisco Javier González López, Francisco Ruiz-Zepeda, Andraž Pavlišič, Miha Hotko, Matija Gatalo, Nejc Hodnik

Version undefined posted 19 October 2023

Posted

Oct 19, 2023

10.26434/chemrxiv-2023-t0x61

Materials Chemistry

Working Paper

A Sensitive Temperature Sensor with a Large Dynamic Spectral Range Based on a Dual-emissive Thermally Activated Delayed Fluorescence Dendrimer System

Changfeng Si, Dianming Sun, Eli Zysman-Colman

Version undefined posted 19 October 2023

Posted

Oct 19, 2023

10.26434/chemrxiv-2023-lxlmf

Catalysis

Working Paper

Electrocatalytic Urea Synthesis via N2 Dimerization and Universal Descriptor

Junxian Liu, Xingshuai Lv, Yandong Ma, Sean Smith, Yuantong Gu, Liangzhi Kou

Version undefined posted 19 October 2023

Posted

Oct 19, 2023

10.26434/chemrxiv-2023-r73tm

Polymer Science

Working Paper

Synthesis of Stereocontrolled Polyurethanes with Defined Monomer Order by Step-economy Approach

Anuj Sharma, Pawel Cwynar, Vijaj Gupta, Róża Szweda

Version undefined posted 19 October 2023

Posted

Oct 19, 2023

10.26434/chemrxiv-2023-xxcfb

Chemical Engineering and Industrial Chemistry

Working Paper

Evaluating the Economic and Environmental Benefits of Deploying a National-Scale, Thermo-Chemical Plastic Waste Upcycling Infrastructure in the United States

Evan Erickson, Jiaze Ma, Philip Tominac, Horacio Aguirre-Villegas, Victor Zavala

Version undefined posted 19 October 2023

Posted

Oct 19, 2023

10.26434/chemrxiv-2023-96xng

Polymer Science

Review

Conformational Source of Comonomer Sequence-Dependent Copolymer Glass-Transition Temperatures

Alan Tonelli, Jialong Shen

Version undefined posted 20 October 2023

Posted

Oct 20, 2023

10.26434/chemrxiv-2023-8m6b9

Biological and Medicinal Chemistry

Working Paper

Molecular-Architectonics of Gold Nanoclusters for enhanced fluorescence and photosensitizing property for Image Guided Photodynamic Therapy of Hypoxic Tumor

Resmi A.N, Rekha C.R, Papasouli Emilia, Jibin Kunnumpurathu, sivaselvam S, Praveen C.S, Koukaras Emmanuel N, Michel Rerat, Jayasree Ramapurath.S, Karamanis Panaghiotis

Version undefined posted 20 October 2023

Posted

Oct 20, 2023

10.26434/chemrxiv-2023-9nzfc

Energy

Working Paper

Phase-selective recovery and regeneration of end-of-life electric vehicle blended cathodes via selective leaching and direct recycling

Laura L Driscoll, Abbey Jarvis, Rosie Madge, Jamie-Marie Price, Rob Sommerville, Felipe Schnaider Tontini, Mounib Bahri, B. Layla Mehdi, Emma Kendrick, Nigel D Browning, Phoebe K Allan, Paul A Anderson, Peter R Slater

Version undefined posted 20 October 2023

Posted

Oct 20, 2023

10.26434/chemrxiv-2023-56rkk

Materials Chemistry

Working Paper

Post-synthetic Covalent Grafting of Amines to NH2-MOF for Post-Combustion Carbon Capture

ANITA JUSTIN, Jordi Espín, Miriam Pougin, Dragos Stoian, Till Schertenleib, Mounir Mensi, Ilia Kochetygov, Andres Ortega-Guerrero, Wendy L. Queen

Version undefined posted 20 October 2023

Posted

Oct 20, 2023

10.26434/chemrxiv-2023-rb7x0

Energy

Working Paper

The sensitive aspects of modelling polymer-ceramic composite solid-state electrolytes by molecular dynamics simulations

Melania Kozdra, Daniel Brandell, C. Moyses Araujo, Amber Mace

Version undefined posted 20 October 2023

Posted

Oct 20, 2023

10.26434/chemrxiv-2023-2zrw8

Catalysis

Working Paper

Accelerated Electrophotocatalytic C(sp3)‒H Heteroarylation Enabled by an Efficient Continuous-Flow Reactor

Dimitrios Ioannou, Luca Capaldo, Jiri Sanramat, Joost Reek, Timothy Noel

Version undefined posted 20 October 2023

Posted

Oct 20, 2023

10.26434/chemrxiv-2023-1xbvv

Energy

Review

Advancements in Cathode Materials for Potassium-Ion Batteries: Current Landscape, Obstacles, and Prospects

Titus Masese, Godwill Kanyolo

Version undefined posted 20 October 2023

Posted

Oct 20, 2023

10.26434/chemrxiv-2023-z04tm-v2

Biological and Medicinal Chemistry

Working Paper

Soft drug-inhibitors for the epigenetic targets Lysine-Specific Demethylase 1 (LSD1) and Histone Deacetylases (HDACs)

Johannes Seitz, Marina Auth, Tony Prinz, Mirjam Hau, Pavlos Tzortzoglou, Johannes Schulz-Fincke, Karin Schmidtkunz, Dominica Willmann, Eric Metzger, Lutz Hein, Sebastian Preissl, Roland Schüle, Manfred Jung

Version undefined posted 20 October 2023

Posted

Oct 20, 2023

10.26434/chemrxiv-2022-n11dq-v2

Inorganic Chemistry

Working Paper

Redox-Modulated Fluorescent Halogen Bonding and Hydrogen Bonding Anion Sensing

Andrew J. Taylor, Robert Hein, Sophie C. Patrick, Jason J. Davis, Paul D. Beer

Version undefined posted 20 October 2023

Posted

Oct 20, 2023

10.26434/chemrxiv-2023-4nlzd

Agriculture and Food Chemistry

Working Paper

Identification of Acidic and Basic Dyes in Different Candies

Nosheen Khalid, Nosheen Khalid, Muhammad Jahangir, Saira Imdad, Khurshid Anwar, Nida Arif, Adnan Khan, Naqqash Aslam

Version undefined posted 20 October 2023

Posted

Oct 20, 2023

10.26434/chemrxiv-2023-5x59s

Biological and Medicinal Chemistry

Working Paper

Main Proteases of Key RNA Viruses, Including Coronavirus, Recognize P2 Residues in the Polyproline Type II Conformation: Harnessing Proline's Unique Conformation for Protease Inhibitors

Pathum Weerawarna

Version undefined posted 20 October 2023

Posted

Oct 20, 2023

10.26434/chemrxiv-2023-lfxqv-v2

Organic Chemistry

Working Paper

Asymmetric stereodivergent catalysis achieved by means of a switchable asymmetric catalyst built on supramolecular helices

Ran Chen, Ahmad Hammoud, Paméla Aoun, Mayte Martínez-Aguirre, Nicolas Vanthuyne, Régina Maruchenko, Patrick Brocorens, Laurent Bouteiller, Matthieu Raynal

Version undefined posted 20 October 2023

Posted

Oct 20, 2023

10.26434/chemrxiv-2023-7kg6b

Organic Chemistry

Working Paper

Assembly and Disassembly of Supramolecular Hypervalent Iodine Macrocycles via Anion Coordination

Krishna Pandey, Samsul Arafin, Eli Jones, Yachu Du, Gajanan Kulkarni, Ain Uddin, Kyle Plunkett

Version undefined posted 20 October 2023

Posted

Oct 20, 2023

10.26434/chemrxiv-2023-s7386

Organic Chemistry

Working Paper

Borylated Cyclopentanes via Atom Transfer Radical [3+2] Annulation

Dace Cirule, Fabrice Dénès, Manuel Gnägi-Lux, Simon Rohrbach, Philippe Renaud

Version undefined posted 20 October 2023

Posted

Oct 20, 2023

10.26434/chemrxiv-2023-pf79w

Polymer Science

Working Paper

Deconstructable and Chemically Recyclable High-Density Polyethylene (HDPE)-Like Materials Based on Si–O Bonds

Alayna Johnson, Jeremiah Johnson

Version undefined posted 20 October 2023

Posted

Oct 20, 2023

10.26434/chemrxiv-2023-tpdlg

Organic Chemistry

Working Paper

Access to multifunctionalized tetrasubstituted carbon centers bearing up to three different heteroatoms via tandem geminal chlorofluorination of 1,2-dicarbonyl compounds

Ha Eun Kim, Mugeon Song, Sunjoo Hwang, Won-jin Chung

Version undefined posted 20 October 2023

Posted

Oct 20, 2023

10.26434/chemrxiv-2023-csptk

Organic Chemistry

Working Paper

Informatics and Computationally Assisted Discovery of Anti-Inflammatory Diterpenoids from Isodon rubescens

Xiaoying Liu, Zhiwei Bian, Hongyi Li, Shian Hu, Daneel Ferreira, Mark Hamann, Shengpeng Wang, Xiaojuan Wang

Version undefined posted 20 October 2023

Posted

Oct 20, 2023

10.26434/chemrxiv-2023-580zn

Physical Chemistry

Working Paper

Strongly inhibited spontaneous emission of PbS quantum dots covalently bound to 3D silicon photonic band gap crystals

Andreas S. Schulz, Marek Kozoň, G. Julius Vancso, Jurriaan Huskens, Willem L. Vos

Version undefined posted 20 October 2023

Posted

Oct 20, 2023

10.26434/chemrxiv-2023-hnh2d

Biological and Medicinal Chemistry

Working Paper

New insights from old data - Hunting for compounds with novel mechanisms using cellular high-throughput screening profiles with Grey Chemical Matter

Jason R Thomas, Claude Shelton IV, Jason Murphy, Scott Brittain, Mark-Anthony Bray, Peter Aspesi, John Concannon, Frederick J King, Robert J Ihry, Daniel J Ho, Martin Henault, Andrea Hadjikyriacou, Marilisa Neri, Frederic D Sigoillot, Helen T Pham, Matthew Shum, Louise Barys, Michael D Jones, Eric J Martin, Anke Blechschmidt, Sébastien Rieffel, Thomas J Troxler, Felipa A Mapa, Jeremy L Jenkins, Rishi K Jain, Peter S Kutchukian, Markus Schirle, Steffen Renner

Version undefined posted 20 October 2023

Posted

Oct 20, 2023

10.26434/chemrxiv-2023-tlj9z-v2

Theoretical and Computational Chemistry

Working Paper

Accurate prediction of ligand binding for a flexible protein using P-score ranking.

Peter E. G. F. Ibrahim, Fabio Zuccotto, Ulrich Zachariae, Ian Gilbert, Mike Bodkin

Version undefined posted 20 October 2023

Posted

Oct 20, 2023

10.26434/chemrxiv-2023-dh114

Catalysis

Working Paper

Unveiling Transport Mechanisms of Cesium and Water in Operando Zero-Gap CO2 Electrolyzers

Bjørt Óladóttir Joensen, José A. Zamora Zeledón, Lena Trotochaud, Andrea Sartori, Marta Mirolo, Asger Barkholt Moss, Sahil Garg, Ib Chorkendorff, Jakub Drnec, Brian Seger, Qiucheng Xu

Version undefined posted 20 October 2023

Posted

Oct 20, 2023

10.26434/chemrxiv-2023-g39tj

Physical Chemistry

Working Paper

A Combined Experimental and Computational Investigation of Hydrogen-Bonded 2,7-Diazaindole-(Water)1,2 Complexes Isolated in the Gas Phase

Simran Baweja, Bhavika Kalal, surajit Maity

Version undefined posted 20 October 2023

Posted

Oct 20, 2023

10.26434/chemrxiv-2023-09rcb

Analytical Chemistry

Working Paper

Chemometric guided isolation of new triterpenoid saponins as acetylcholinesterase inhibitors from Achyranthes bidentata Blume

Shivani Puri, Prithvi Pal Singh, Prateek Singh Bora, Upendra Sharma

Version undefined posted 20 October 2023

Posted

Oct 20, 2023

10.26434/chemrxiv-2023-qg51b

Organic Chemistry

Working Paper

Synthesis of Axially Chiral Biaryls via Pd(II)-Catalysed Direct C(sp2)-H Olefination and Arylation

Rohit Kumar, Diksha Parmar, Sarthi -, Devesh Chandra, Sumit -, Akhilesh K. Sharma, Upendra Sharma

Version undefined posted 20 October 2023

Posted

Oct 20, 2023

10.26434/chemrxiv-2023-5mccg

Organic Chemistry

Working Paper

Computationally-Assisted Discovery and computational NMR Assignment of a Highly-binding PXR Natural Diterpenoids

Zhiwei Bian, Hongyi Li, Jiabao Liu, Xiaoying Liu, Shian Hu, Daneel Ferreira, Mark T. Hamann, Shengpeng Wang, Yeun-Mun Choo, Xiaojuan Wang

Version undefined posted 20 October 2023

Posted

Oct 20, 2023

10.26434/chemrxiv-2023-nzcw8

Analytical Chemistry

Review

Metabolic pathways of acylcarnitine synthesis

Jana Brejchova, Kristyna Brejchova, Ondrej Kuda

Version undefined posted 20 October 2023

Posted

Oct 20, 2023

10.26434/chemrxiv-2023-h7b6m

Organic Chemistry

Working Paper

Enhancing N-arylation Productivity: The Amplified Potential of Electrophotocatalysis in Flow

Thomas Heugebaert, Jolien De Ketelaere

Version undefined posted 20 October 2023

Posted

Oct 20, 2023

10.26434/chemrxiv-2023-13w9r

Materials Chemistry

Working Paper

Charge transfer in superbase n-type doping of PCBM induced by deprotonation

Chuanding Dong, Fabian Bauch, Yuanyuan Hu, Stefan Schumacher

Version undefined posted 20 October 2023

Posted

Oct 20, 2023

10.26434/chemrxiv-2023-79hb8

Energy

Working Paper

Electrochemical – chemical cycle for high-efficiency decoupled water splitting in a near-neutral electrolyte

Ilya Slobodkin, Elena Davydova, Matan Sananis, Anna Breytus, Avner Rothschild

Version undefined posted 20 October 2023

Posted

Oct 20, 2023

10.26434/chemrxiv-2023-9b0hr

Chemical Engineering and Industrial Chemistry

Working Paper

PET Functional Upcycling through Surface-Assisted Growth of Ni-BDC MOFs and Laser-Induced Carbonization towards Bend Resistive Sensor

Dmitry Kogolev, Ekaterina Kurtsevich, Maxim Fatkullin, Alexey Zinovyev, Alina Gorbunova, Raul Rodriguez, Olga Guselnikova, Rabah Boukherroub, Pavel Postnikov

Version undefined posted 20 October 2023

Posted

Oct 20, 2023

10.26434/chemrxiv-2023-94j3x

Chemical Engineering and Industrial Chemistry

Review

High Pressure Homogenization – An Update on its Usage and Understanding

Pavan Inguva, Silvia Grasselli, Paul W.S. Heng

Version undefined posted 20 October 2023

Posted

Oct 20, 2023

10.26434/chemrxiv-2022-x2cml-v2

Polymer Science

Working Paper

Processable crosslinked terpolymers made from elemental sulfur with wide range of thermal and mechanical properties

Peiyao Yan, Haoran Wang, Liam James Dodd, Tom Hasell

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-08wcb-v2

Inorganic Chemistry

Working Paper

Metal-Peptidic Cages – Helical Oligoprolines Generate Highly Anisotropic Nanospaces with Emergent Isomer Control

Ben Barber, Ellen Jamieson, Leah White, Charlie McTernan

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-89mz0

Organic Chemistry

Working Paper

A Scalable Solution to Constant Potential Flow Electrochemistry

Jeremy Griffin, Kaid Harper, Simon Velasquez, Westin Morrill, William Thornton, David Sutherland, Bradley Greiner

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-mqzn0

Organic Chemistry

Working Paper

Reversible C=N Bond Formation Controls Charge-Separation in an Aza-Diarylethene Photoswitch

Maximilian Sacherer, Sofia Gracheva, Harald Maid, Christian Placht, Frank Hampel, Henry Dube

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-vr52l

Theoretical and Computational Chemistry

Working Paper

Elion: A Deep Learning Based Platform for Multi-Objective Drug Hit Optimization

Gustavo Seabra, Chenglong Li

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-n526m

Physical Chemistry

Working Paper

Elucidating Ultranarrow 2F7/2 to 2F5/2 Absorption in Ytterbium(III) Complexes

Barry Y. Li, Claire E. Dickerson, Ashley J. Shin, Changling Zhao, Yi Shen, Yongjia He, Paula L. Diaconescu, Anastassia N. Alexandrova, Justin R. Caram

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-v1nqv

Earth, Space, and Environmental Chemistry

Working Paper

77PD-Quinone: Synthesis, Coho Salmon Toxicity Assessment, and Comparison with the Commercial Antidegradant 77PD

Judicaël Chapelet, Malik Al-Afyouni, Joshua Tyhurst, Jonathan Penney, Christina Roselli, Senthilkumar Kuppusamy, Timothy Ross, Ling Zhang, Sean Gallagher, John Aufderheide, Daniel Brougher

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-g7n49

Theoretical and Computational Chemistry

Working Paper

Investigation of Dynamical flexibility of D5SIC-DNAM inside DNA duplex in Aqueous Solution: A Systematic Classical MD Approach

Tanay Debnath, G. Andres Cisneros

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-685z7

Catalysis

Working Paper

Photoredox-Driven Three-Component Coupling of Aryl Halides, Olefins, and O2

Mark Maust, Simon Blakey

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-tsl77

Analytical Chemistry

Working Paper

Detection, quantification, and isomer differentiation of per- and polyfluoroalkyl substances (PFAS) using MALDI-TOF with trapped ion mobility

Aidan Reynolds, Abby Smith, Tian (Autumn) Qiu

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-hqbz5-v2

Physical Chemistry

Working Paper

Role of cationic organisation on water dynamics in saponite clays

Virginie Marry, Sébastien Le Crom, Eric Ferrage, Laurent Michot, Bela Farago, Alfred Delville, Emmanuelle DUBOIS

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-ssnjl-v3

Catalysis

Working Paper

Unveiling nanoscale heterogeneities at the bias-dependent Gold-Electrolyte Interface

Leo Sahaya Daphne Antony, Loriane Monin, Mark Aarts, Esther Alarcon Llado

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-7fcl8-v2

Inorganic Chemistry

Working Paper

Counting electrons in electrides

Samuel Weaver, Jack Sundberg, Connor Slamowitz, Rebecca Radomsky, Matthew Lanetti, Lauren McRae, Scott Warren

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-b71mn-v2

Materials Science

Review

Strategies to Prevent Bacterial Infections on Titanium-Based Orthopedic and Dental Implants

Martin Villegas, Fereshteh Bayat, Taylor Kramer, Elise Schwarz, David Wilson, Zeinab Hosseinidoust, Tohid Didar

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-zjb5t

Organic Chemistry

Working Paper

Predicting Success in Cu-Catalyzed C–N Coupling Reactions using Data Science

Mohammad Samha, Lucas Karas, David Vogt, Emmanuel Odogwu, Jennifer Elward, Jennifer Crawford, Janelle Steves, Matthew Sigman

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-f50w6

Organic Chemistry

Working Paper

Selective C(sp3)–H Arylation/Alkylation of Alkanes Enabled by Paired Electrocatalysis

Long Zou, Siqi Xiang, Rui Sun, qingquan lu

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-ltkj1

Physical Chemistry

Working Paper

Dynamics of Methyl Radical Formation Following 266 nm Dissociative Photoionization of Dimethyl- and Trimethyl- Pyridines

Sumitra Singh, Monali Kawade, G Naresh Patwari

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-m0mqh

Inorganic Chemistry

Working Paper

Synthesis and Characterization of a Series of U(IV) trans-bis(Wittig) Adducts Across the UX4 Halide Series

Frank MacGregor, Alejandro Metta, Skye Fortier

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-gnxgj

Catalysis

Working Paper

A Density Functional Theory Investigation of Ammonia Oxidation on the M-doped β-Ni(OH)2 (M = Cr, Co, Cu, Fe) Surfaces

Shayne Johnston, Rachelle Choueiri, Xinrun Liu, Brendan Laframboise, Stephen Tatarchuk, Leanne Chen

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-5h5l5

Materials Science

Working Paper

A multiple-fidelity Method for Accurate Simulation of MoS 2 Properties Using JAX-ReaxFF and Neural Network Potentials

Kehan Wang, Longkun Xu, Wei Shao, Haishun Jin, Qiang Wang, Ming Ma

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-949dk

Theoretical and Computational Chemistry

Working Paper

Atomistic Insights into Hydrogen-Bonded Supramolecular Capsule Self-Assembly Dynamics

Riccardo Capelli, GiovanniMaria Piccini

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-tlwq1

Organometallic Chemistry

Working Paper

A Ruthenium Arene Complex with Central, Planar and Axial Chirality

Xuegang Fu, Yuting Yan, Siyu E, Jianhui Huang

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2022-j4lg4-v2

Chemical Engineering and Industrial Chemistry

Working Paper

Simultaneous Extraction of Intra- and Inter-Cycle Features for Predicting Lithium-Ion Battery's Knees Using Convolutional and Recurrent Neural Networks

Jaewook Lee, Jay H. Lee

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-33vmf

Materials Science

Review

Modulating Molecular Aggregation of Luminogens: Bridging the Gap Between Solutions and Solids

Peng Meng, Andreis Lau, Daigo Miyajima, Parvej Alam, Zijie Qiu, Benzhong Tang

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-h49zx

Polymer Science

Working Paper

Controlled and Regioselective Ring-Opening Polymerization for Poly(disulfide)s by Anion-Binding Catalysis

Tianyi Du, Boming Shen, Jieyu Dai, Miaomiao Zhang, Xingjian Chen, Peiyuan Yu, Yun Liu

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-cjp57

Physical Chemistry

Working Paper

Kinetics of Hydrogen-to-Deuterium Exchange Compared to Deuterium-to-Hydrogen Exchange in Hydrogen Bonds within a Model Peroxo Complex

Srimanta Pal, Arun Chattopadhyay

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-lqtwr

Biological and Medicinal Chemistry

Working Paper

Nucleoside Phosphorylases Make N7-Xanthosine, the “Non-native” Regioisomer of Xanthosine

Sarah Westarp, Felix Brandt, Lena Neumair, Christina Betz, Amin Dagane, Sebastian Kemper, Christoph R. Jacob, Peter Neubauer, Anke Kurreck, Felix Kaspar

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-0fp1b

Biological and Medicinal Chemistry

Working Paper

The development of near-infrared II fluorophore for tumor drug resistance reversal based on photothermal therapy

Kaihong Du, Guiquan Zhang, Dong He, Rong Hu, Anjun Qin, Ben Zhong Tang

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-ljvrl

Catalysis

Working Paper

A Sequential Transition Metal and Organocatalytic Approach to the Enantioselective Synthesis of C2-spiroindoline Systems

Pooja Sah, Aakash Kumar Gond, Gaurav Saini, Manmohan Kapur

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-3sldd

Biological and Medicinal Chemistry

Working Paper

Crystal Structure Reveals the Binding Mode and Selectivity of a Photoswitchable Ligand for the Adenosine A2A Receptor

Tsuyoshi Araya, Yuya Matsuba, Harufumi Suzuki, Tomohiro Doura, Nipawan Nuemket, Eriko Nango, Masaki Yamamoto, Dohyun Im, Hidetsugu Asada, Shigeki Kiyonaka, So Iwata

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-7q2ht

Materials Science

Working Paper

High molecular weight crystalline PEO6 based polymer electrolytes for lithium-ion conduction– Effect of cellulose nano whiskers

Shankar C.V. Ram, Shyam Deo, Pengfei Zhan, Michael Janik, Janna K. Maranas

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-9z796

Biological and Medicinal Chemistry

Working Paper

Photoresponsive adenosine derivatives for optical control of adenosine A2A receptor in living cells

Harufumi Suzuki, Tomohiro Doura, Yuya Matsuba, Yuma Matsuoka, Tsuyoshi Araya, Hidetsugu Asada, So Iwata, Shigeki Kiyonaka

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-z5pnd

Organic Chemistry

Working Paper

Aryl Sulfonium Salt Electron Donor-Acceptor Complexes for Halogen Atom Transfer: Isocyanides as tuneable coupling partners

Huaibo Zhao, Valentina Dafnae Cuomo, James Rossi Ashton, David Procter

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-k9mf6

Materials Science

Working Paper

High Aspect Ratio Silver Nanogrids by Bottom-Up Electrochemical Growth as Transparent Electrode

Yorick Bleiji, Andrea Cordaro, Stefan Tabernig, Esther Alarcón-Lladó

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-v4k7d

Organic Chemistry

Working Paper

Photocatalytic Generation of Alkyl Carbanions from Alkenes

Milena Czyz, Tyra Horngren, Andrew Kondopoulos, Liam Franov, José Forni, Le Nhan Pham, Michelle Coote, Anastasios Polyzos

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-qrkjs

Energy

Working Paper

Understanding the Role of Electrode Thickness on Redox Flow Cell Performance

Vanesa Muñoz-Perales, Maxime van der Heijden, Victor de Haas, Jacky Olinga, Marcos Vera, Antoni Forner-Cuenca

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-n2mmd-v2

Analytical Chemistry

Working Paper

Microfluidic Enrichment of Intact Viral Particles by Stoichiometric Balanced DNA Computation

Yihao Huang, Qiuyue Wu, Jialu Zhang, Yuqian Zhang, Shiyun Cen, Chaoyong Yang, Yanling Song

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-vd0b0-v2

Theoretical and Computational Chemistry

Working Paper

Electronic Structure of Metalloporphenes, Antiaromatic Analogs of Graphene

Ivan Pavlak, Lujo Matasović, Eric Buchanan, Josef Michl, Igor Rončević

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-j0bv8-v2

Earth, Space, and Environmental Chemistry

Working Paper

Photochemically driven peptide formation in supersaturated aerosol droplets

Alexander Logozzo, Benjamin Vennes, Ravleen Kaur Kohli, James Davies, Durbis Castillo-Pazos, Chao-Jun Li, Catherine Neish, Thomas Preston

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-80vjz-v2

Catalysis

Working Paper

Ultrastable halide perovskite CsPbBr3 photoanodes achieved with electrocatalytic glassy-carbon and boron-doped diamond sheets

Zhonghui Zhu, Matyas Daboczi, Yimin Xuan, Xianglei Liu, Salvador Eslava

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-bg5wf

Organic Chemistry

Working Paper

The Dianion and Tetraanion of [18]Annulene

Wojciech Stawski, Yikun Zhu, Igor Rončević, Zheng Wei, Marina Petrukhina, Harry Anderson

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-ql8pk

Catalysis

Working Paper

Ni-Catalyzed Electrochemical Cross-Electrophile C(sp2)-C(sp3) Coupling via a NiII Aryl Amido Intermediate

Jian Luo, Michael Davenport, Daniel Ess, Tianbiao Liu

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-pdw1d

Catalysis

Working Paper

Visible light photocatalytic water remediation strategies using a novel black TiO2 based material optimized for in-flow applications

Juan Scaiano, Mahzad Yaghmaei, Daliane R.C. da Silva, Nelson Rutajoga, Sara Currie, Yiran Li, Morgan Vallieres, Neeraj Joshi, Bowen Wang

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-wwd09

Biological and Medicinal Chemistry

Working Paper

Novel 5-Substituted Oxindoles Derivatives as Bruton's Tyrosine Kinase Inhibitors: Design, Synthesis, Docking, Molecular Dynamic Simulation, and Biological Evaluation

Vani Madhuri Velavalapalli, Venkatanarayana Chowdary Maddipati, Soňa , Gurská, Narendran Annadurai, Barbora Lišková, Naresh Kumar Katari, Petr Džubák, Marián Hajdúch, Viswanath Das, Rambabu Gundla

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-jhbh4

Organic Chemistry

Working Paper

A Platform for Multiple Isotope Labeling via Carbon-Sulfur Bond Exchange

Bouchaib Mouhsine, Maylis Norlöff, Juba Ghouilem, Antoine Sallustrau, Frédéric Taran, Davide Audisio

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-nwxjq

Inorganic Chemistry

Working Paper

Size Matters: Computational Insights into the Crowning of Noble Gas Trioxides

Soumya Ranjan Dash, Himanshu Sharma, Mrityunjay K Tiwari, Lutz Greb, Kumar Vanka

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-qb4cx

Materials Science

Working Paper

Generalizing asymmetric and pseudo-Voigt functions by means of q-Gaussian Tsallis functions to analyze the wings of Raman spectral bands

Amelia Carolina Sparavigna

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-pk99f

Agriculture and Food Chemistry

Working Paper

Development of Gluten Free Cookie Using Chestnut and Foxnut Flour Blend: Composition Optimization through Response Surface Methodology

Divya Singh Chauhan, Apoorva Behari Lal, Anto Pradeep Raja Charles, Amit Pratap Singh, Ashish Khare, Pranav Vashisht

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-zzprm

Materials Chemistry

Working Paper

Exploration of elastic moduli of molecular crystals via database screening by pretrained neural network potential

Takuya Taniguchi

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-lbdrm

Organic Chemistry

Working Paper

Pd-Catalyzed Intermolecular Si–O Formation via Si–C Activation

Shuang Liu, Yu-Shu Chen, Yichen Wu, Peng Wang

Version undefined posted 25 October 2023

Posted

Oct 25, 2023

10.26434/chemrxiv-2023-z5bsp

Organic Chemistry

Working Paper

Vitamin B12–Photocatalyzed Cyclopropanation of Electron-Deficient Alkenes using Dichloromethane as the Methylene Source

John Hayford Teye-Kau, Mayokun Ayodele, Spencer Pitre

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2023-m3shw-v2

Physical Chemistry

Working Paper

Molecular insights into the formation of drug-polymer inclusion complex

Ming Lu, Binbin Liu, Changrui Li, Ziqiao Chen, Xiao Ou, Shuting Li, Ao Li, Pin Chen

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2023-pldr0-v3

Theoretical and Computational Chemistry

Working Paper

Multi-eGO: model improvements towards the study of complex self-assembly processes

Fran Bacic Toplek, Emanuele Scalone, Bruno Stegani, Cristina Paissoni, Riccardo Capelli, Carlo Camilloni

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2023-67255-v2

Theoretical and Computational Chemistry

Working Paper

Paramagnetic NMR Shifts for Triplet Systems and Beyond with Modern Relativistic Density Functional Methods

Yannick J. Franzke, Florian Bruder, Sebastian Gillhuber, Christof Holzer, Florian Weigend

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2023-w2db0-v2

Theoretical and Computational Chemistry

Working Paper

Vibrational transitions of H2Cl+: potential energy surface and anharmonic computations

Kokou M. Robert Afansounoudji, Rabiou Issa, Komi Sodoga, David Lauvergnat

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2023-b4hhm-v2

Theoretical and Computational Chemistry

Working Paper

Resonance Enhancement of Vibrational Polariton Chemistry Obtained from the Mixed Quantum-Classical Dynamics Simulations

Deping Hu, Wenxiang Ying, Pengfei Huo

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2023-9g3gr

Biological and Medicinal Chemistry

Working Paper

Molecular Exchange in Lipid Nanoparticles via Time-Resolved Small Angle Neutron Scattering

Shayna Hilburg, Anna Sokolova, Marina Cagnes, Lilo D. Pozzo

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2023-v5951-v2

Theoretical and Computational Chemistry

Working Paper

Investigation of the Stability of D5SIC-DNAM-Incorporated DNA duplex in Taq Polymerase Binary system: A Systematic Classical MD Approach

Tanay Debnath, G. Andrés Cisneros

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2023-nh3jb-v2

Organic Chemistry

Working Paper

Spontaneous Symmetry Breaking of Achiral Molecules Leading to the Formation of Homochiral Superstructures that Exhibit Mechanoluminescence

Zheng-Fei Liu, Xin-Yi Ye, Lihua Chen, Li-Ya Niu, Wei Jun Jin, Shaodong Zhang, Qing-Zheng Yang

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2023-dr67s

Analytical Chemistry

Working Paper

To flame-seal or not to the NMR tubes: The role of liquid-vapor equilibria on the accuracy of variable temperature experiments.

Derek Morrelli, santanu Maitra, Krish Krishnan

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2023-cmws5

Physical Chemistry

Working Paper

Water DMSO Cosolvent Mixtures Modulate Hydrogen Bonding at a Gold Electrode Interface

Ziareena Al-Mualem, Keegan Lorenz-Ochoa, Lei Pan, Hang Ren, Carlos Baiz

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2023-9x6ht

Organic Chemistry

Working Paper

Rh(III)-Catalyzed N-Amino-Directed C-H Coupling with 3-Methyleneoxetan-2-Ones for 1,2-Dihydroquinoline-3-Carboxylic Acid Synthesis

Renpeng Zhou, Shuaixin Fan, Lili Fang, Benfa Chu, Jin Zhu

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2023-cllnd

Materials Science

Working Paper

Unraveling the Internal Structure of 3D Printed Stimuli-Responsive Materials Using a Molecular Probe

Xiaowo Kang, Weijun Wu, Yu Hu, Xindi Liu, Wenhui Wang, Qiao Song, Yu Xiong, Yinyin Bao, Lu Zhang, Bin Zhao, Hongyan Jiang, Mingxi Yao, Zhi Luo

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2023-8mdv4

Polymer Science

Working Paper

Multi-Mechanophore Polymers for Mechanically Triggered Small Molecule Release with Ultrahigh Payload Capacity

Tian Zeng, Liam Ordner, Peng Liu, Maxwell Robb

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2023-k0t4s

Materials Chemistry

Working Paper

ML-aided computational screening of 2D materials for photocatalytic water splitting

Yatong Wang, Murat Cihan Sorkun, Geert Brocks, Süleyman Er

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2023-5pssn

Theoretical and Computational Chemistry

Working Paper

Utilization of AlphaFold Models for Drug Discovery: Feasibility and Challenges. Histone Deacetylase 11 as a Case Study

Fady Baselious, Dina Robaa, Wolfgang Sippl

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2023-rtjcx

Theoretical and Computational Chemistry

Working Paper

Divergence between local structure, dynamics and nucleation outcome in heterogeneous nucleation of close-packed crystals

Tiago Domingues, Sarwar Hussain, Amir Haji-Akbari

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2023-cj7l3

Theoretical and Computational Chemistry

Working Paper

Nuclear quantum effects in hydroxide hydrate along the H-bond bifurcation pathway

Mrinal Arandhara, Sai G. Ramesh

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2023-vt5cw

Catalysis

Working Paper

NHC-CDI ligands boost multicarbon production on Cu electrocatalysts by increasing the accumulated surface charge and promoting *CO dimerization

Kirstine Nygaard Kolding, Matias Bretlau, Siqi Zhao, Kristian Torbensen, Kim Daasbjerg, Alonso Rosas-Hernández

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2023-bkfhd

Energy

Working Paper

Oligomerization of lithium ions in water-in-salt electrolytes

Kateryna Goloviznina, Alessandra Serva, Mathieu Salanne

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2023-1v49c

Physical Chemistry

Working Paper

Exploring Spin Dynamics in Diatomic Co₂ Catalysts on Graphyne for Enhanced CO Electroreduction

Gui-lin Zhuang, Shuang-te Zhao, Wei Zhang, Xue-long Zhang, Cun-biao Lin, Wen-xian Chen

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2023-x1dtp

Catalysis

Working Paper

Quantification and visualisation statistics of Pt cathode degradation via correlative electron and X-ray imaging

Liqun Kang, Ruoyu Xu, Jay Hon Cheung Yan, Fernando Cacho-Nerin, Juila E. Parker, Christopher S. Allen, Feng Ryan Wang

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2023-nttjv-v2

Materials Science

Working Paper

Pulsed Laser Activation Method for Hydrogen Storage Alloys

Bruno Silva, Juliana Almeida, Antonio Hernandes, Renato Gonçalves, Guilherme Zepon

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2023-1dlhk

Catalysis

Working Paper

Transforming CeO2 nanoparticles into ultra small ceria clusters on alumina enhances catalytic activity

Konstantin Khivantsev, Hien Pham, Mark Engelhard, Hristiyan Aleksandrov, Libor Kovarik, Xiaohong Li, Jinshu Tian, Iskra Koleva, Inhak Song, Wenda Hu, Xinyi Wei, Yipeng Sun, Pascaline Tran, Trent Graham, Dong Jiang, David P. Dean, Christian J. Breckner, Jeffrey T. Miller, Georgi Vayssilov, Janos Szanyi, Abhaya Datye, Yong Wang

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2021-spcd9-v3

Polymer Science

Working Paper

Green Synthesis of Sulfur-Containing Polymers by Carbon Disulfide-based Spontaneous Multicomponent Polymerization

Xu Chen, Anjun Qin, Ben Zhong Tang

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2023-l4kj7

Theoretical and Computational Chemistry

Working Paper

Calculating Binding Free Energies in Model Host-Guest Systems with Unrestrained Advanced Sampling

Andrew V. Marquardt, Mohsen Farshad, Jonathan K. Whitmer

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2023-2chhz

Theoretical and Computational Chemistry

Working Paper

Characterization of binding profiles of heparanase with existing small-molecule inhibitors using computational methods

Yuzhao Zhang, Lina Cui

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2023-s2pjg

Catalysis

Working Paper

An electrochemical approach to aluminum-based redox switchable ring opening polymerization

Zachary Hern, Amy Lai, Ramzi Massad, Paula Diaconescu

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2023-7trfj

Materials Chemistry

Working Paper

Tryptophan Molecular Moiré Superlattices with Visible Fluorescence

Ujjala Dey, Arun Chattopadhyay

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2023-3ds8h

Physical Chemistry

Working Paper

Intersystem Crossing in a Carbazole-Based Room Temperature Phosphorescent Luminophore Investigated by Non-Adiabatic Dynamics.

Pelin Ulukan, Elise Lognon, Saron Catak, Antonio Monari

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2023-wdnnd

Nanoscience

Working Paper

CuOx – enriched Co3O4 surfaces enable selective formaldehyde sensing at low temperature

Matteo D'Andria, Frank Krumeich, Ryan Wang, Andreas Güntner

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2023-h2867

Biological and Medicinal Chemistry

Working Paper

Supported Erythrocyte Membranes on Piezoelectric Sensors for Studying the Interactions with Nanoparticles

Tanaz Islam, Olga N. Chesnokov, Andrew V. Oleinikov, Peng Yi

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2023-trnqm

Theoretical and Computational Chemistry

Working Paper

Analytic Gradients for PR-MP2 (Scheme I)

Yoshio Nishimoto

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2023-zfscq

Organic Chemistry

Working Paper

Development of a Biocatalytic Aerobic Oxidation for the Manufacturing Route to Islatravir

Megan H. Shaw, Anna Fryszkowska, Oscar Alvizo, Ilana Attadgie, Margie Borra-Garske, Paul N. Devine, Da Duan, Jacob H. Forstater, Shane T. Grosser, Gregory J. Hughes, Kevin M. Maloney, Eric L. Margelefsky, Keith A. Mattern, Margaret T. Miller, Christopher C. Nawrat, Jovana Nazor, Peter Orth, Claire M. Ouimet, Sandra A. Robaire, Serge Ruccolo, Erica L. Schwalm, Deeptak Verma, Li Xiao, Victoria Zhang

Version undefined posted 26 October 2023

Posted

Oct 26, 2023

10.26434/chemrxiv-2023-fg10l

Biological and Medicinal Chemistry

Working Paper

Flipping the GPCR Switch: Structure–Based Development of Selective Cannabinoid Receptor 2 Inverse Agonists

Erick Carreira, Miroslav Kosar, Roman Sarott, David Sykes, Alexander Viray, Rosa Maria Vitale, Natasa Tomasevic, Xiaoting Li, Rudolf Ganzoni, Bilal Kicin, Lisa Reichert, Kacper Patej, Uxia Gomez-Bouzo, Wolfgang Guba, Peter McCormick, Tian Hua, Christian Gruber, Dmitry Veprintsev, James Frank, Uwe Grether

Version undefined posted 27 October 2023

Posted

Oct 27, 2023

10.26434/chemrxiv-2023-w3ggn

Materials Chemistry

Working Paper

Optically Transparent Lead Halide Perovskite Ceramics

Michael C. Brennan, Christopher L. McCleese, Lauren M. Loftus, Jeremiah Lipp, Michael J. Carter, Peter R. Stevenson, Tod A. Grusenmeyer

Version undefined posted 27 October 2023

Posted

Oct 27, 2023

10.26434/chemrxiv-2023-6vk3c

Biological and Medicinal Chemistry

Working Paper

Synthesis of C3-Substituted N1-tert-Butyl 1,2,4-Triazinium Salts via the Liebeskind–Srogl Reaction for Fluorogenic Labeling of Live Cells

Veronika Šlachtová, Simona Bellová, Milan Vrabel

Version undefined posted 27 October 2023

Posted

Oct 27, 2023

10.26434/chemrxiv-2023-lpf8m

Organic Chemistry

Working Paper

Electro/Ni Dual-Catalyzed Decarboxylative C(sp3)−C(sp2) Cross-Coupling Reactions of Carboxylates and Aryl Bromide

Jian Luo, Michael Davenport, Daniel Ess, Tianbiao Liu

Version undefined posted 27 October 2023

Posted

Oct 27, 2023

10.26434/chemrxiv-2023-8cm07-v2

Catalysis

Working Paper

Role of electrolyte pH on water oxidation for iridium oxides

Caiwu Liang, Yu Katayama, Yemin Tao, Asuka Morinaga, Benjamin Moss, Verónica Celorrio, Mary Ryan, Ifan Stephens, James Durrant, Reshma Rao

Version undefined posted 27 October 2023

Posted

Oct 27, 2023

10.26434/chemrxiv-2023-04prx

Physical Chemistry

Working Paper

Infrared Free Induction Decay (IR-FID) of Non-Interfacial Origin Observed in the Interfacial Sum-Frequency Generation Vibrational Spectroscopy (SFG-VS)

Bojun Zhao, Xingxing Peng, Li Zhang, Jingming Cao, Shuyi Yang, An-An Liu, Hongfei Wang

Version undefined posted 27 October 2023

Posted

Oct 27, 2023

10.26434/chemrxiv-2023-f47tv

Catalysis

Working Paper

A modular photoredox route towards sulfoximines

Mark Glossbrenner, Sergio González-Granda, Onkar Nayal, Efrey Noten, Cole Balintfy, Derek Pratt, Corey Stephenson

Version undefined posted 27 October 2023

Posted

Oct 27, 2023

10.26434/chemrxiv-2023-gw0xb

Inorganic Chemistry

Working Paper

Hydrogen-bonded frameworks containing aliphatic 3D linkers show high-capacity water vapour sorption

Phonlakrit Muang-Non, Carmen Zhou, Lauren Macreadie, Nicholas White

Version undefined posted 27 October 2023

Posted

Oct 27, 2023

10.26434/chemrxiv-2023-j55nv

Materials Chemistry

Working Paper

Automated statistical analysis of Raman spectra of nanomaterials

Natalia Martín, Matthew Eaton, Sara Moreno-Da Silva, Alicia Naranjo, Emilio Perez

Version undefined posted 27 October 2023

Posted

Oct 27, 2023

10.26434/chemrxiv-2023-5nhdj-v3

Analytical Chemistry

Working Paper

Proposal of a new empirical model with flow velocity to improve time-weighted average concentration estimates from the Polar Organic Chemical Integrative Samplers

Nicolas Mazzella, Marion Bernard, Robin Guibal, Sebastien Boutry, Sophie Lissalde, Gilles Guibaud

Version undefined posted 27 October 2023

Posted

Oct 27, 2023

10.26434/chemrxiv-2023-chd0q-v3

Physical Chemistry

Working Paper

Photophysical Studies of Helicate and Mesocate Double-Stranded Dinuclear Ru(II) Complexes

Xinyue Xu, Samuel Marlton, Kate Flint, Rohan Hudson, Richard Keene, Christopher Hall, Trevor Smith

Version undefined posted 27 October 2023

Posted

Oct 27, 2023

10.26434/chemrxiv-2023-1rzqx

Inorganic Chemistry

Working Paper

Antifungal and Antiparasitic Activity of Novel Metallocene-containing Fluconazole Derivatives

Yan Lin, Gonzalo Scalese, Christina Bulman, Robin Vinck, Olivier Blacque, Margot Paulino, Andres Ballesteros-Casallas, Leticia Pérez Díaz, Gustavo Salinas, Makedonka Mitreva, Tobias Weil, Kevin Cariou, Judy Sakanari, Dinorah Gambino, Gilles Gasser

Version undefined posted 27 October 2023

Posted

Oct 27, 2023

10.26434/chemrxiv-2023-cp31b

Inorganic Chemistry

Working Paper

Chiral Carbene Zinc(II) Dithiolates: Efficient TADF Emitters Showing Circularly Polarized Luminescence

Mousree Mitra, Ondřej Mrózek, Markus Putscher, Jasper Guhl, Benjamin Hupp, Andrey Belyaev, Christel Marian, Andreas Steffen

Version undefined posted 27 October 2023

Posted

Oct 27, 2023

10.26434/chemrxiv-2023-jt226

Organic Chemistry

Working Paper

C-4 analogs of podophyllotoxin as tubulin inhibitors: Synthesis, biological evaluation, and structure-activity relationship

Breanna Lu, Lexi Xu, Harriet Chen, Grace Yu, Kimberly Khow, Stella Yang, Arushi Dinker, Edward Njoo

Version undefined posted 27 October 2023

Posted

Oct 27, 2023

10.26434/chemrxiv-2023-d5lcg

Agriculture and Food Chemistry

Working Paper

Development and analytical validation of a method for the determination of lead, cadmium, mercury and their isotopes in milk, honey, meat, fish and eggs by icp-ms

chebli akli islem, mohamed amine reffai, ahmed amziane, Emad Shalabi, Hasseb Khan, djidjiga djerroud, younes zebbiche

Version undefined posted 27 October 2023

Posted

Oct 27, 2023

10.26434/chemrxiv-2023-2ctkf

Biological and Medicinal Chemistry

Working Paper

Poacic Acid, a Plant-Derived Stilbenoid, Augments Cell-Wall Chitin Production, but Its Antifungal Activity Is Hindered by this Polysaccharide and by Fungal Essential Metals

Adi Yona, Micha Fridman

Version undefined posted 27 October 2023

Posted

Oct 27, 2023

10.26434/chemrxiv-2023-zx04p

Theoretical and Computational Chemistry

Working Paper

Machine Learned Potentials by Active Learning from Organic Crystal Structure Prediction Landscapes

Patrick W. V. Butler, Roohollah Hafizi, Graeme Day

Version undefined posted 27 October 2023

Posted

Oct 27, 2023

10.26434/chemrxiv-2023-97rmb

Materials Chemistry

Working Paper

A Multi-metal Approach for the Reticulation of Iridium into Metal-Organic Framework Building Units

Raluca Loredana Vasile, Mari Carmen Borrallo-Aniceto, Fátima Esteban-Betegón, Enrique Gutiérrez-Puebla, M Angeles Monge, Marta Iglesias, Felipe Gándara

Version undefined posted 27 October 2023

Posted

Oct 27, 2023

10.26434/chemrxiv-2023-cbm9z

Materials Chemistry

Working Paper

Insulin–Dendrimer Nanocomplex for Multi-Day Glucose-Responsive Therapy in Mice and Swine

Sijie Xian, Yuanhui Xiang, Dongping Liu, Bowen Fan, Katarína Mitrová, Rachel Ollier, Bo Su, Muhammad Ali Alloosh, Jiří Jiráček, Michael Sturek, Mouhamad Alloosh, Matthew Webber

Version undefined posted 30 October 2023

Posted

Oct 30, 2023

10.26434/chemrxiv-2023-thnkq-v2

Theoretical and Computational Chemistry

Working Paper

A water model with improved thermodynamic properties over a large pressure and temperature range optimized using multistate reweighting and configuration space mapping

Himanshu Paliwal, Michael Shirts

Version undefined posted 30 October 2023

Posted

Oct 30, 2023

10.26434/chemrxiv-2023-383m4-v2

Biological and Medicinal Chemistry

Working Paper

Exploring the Effect of Temperature on the Concentration of Salicylic Acid in Acetylsalicylic Acid

Rojina Karimirad

Version undefined posted 30 October 2023

Posted

Oct 30, 2023

10.26434/chemrxiv-2023-f61jq

Polymer Science

Working Paper

Organic Chemicals from Wood: Selective Depolymerization and Dearomatization of Lignin via Aqueous Electrocatalysis

Lucie Lindenbeck, Vanessa Barra, Sira Dahlhaus, Luca Wende, Björn Beele, Nils Schebb, Bruno Rodrigues, Adam Slabon

Version undefined posted 30 October 2023

Posted

Oct 30, 2023

10.26434/chemrxiv-2023-c2kq2

Catalysis

Working Paper

Demagnetizing Ferromagnetic Catalysts to the Sabatier Op-timal of Haber-Bosch Process

Gaomou Xu, Licheng Sun, Tao Wang

Version undefined posted 30 October 2023

Posted

Oct 30, 2023

10.26434/chemrxiv-2023-fwdzw

Catalysis

Working Paper

Physical Separation of Enantiomeric Products by Compartmentalized Parallel Kinetic Resolution

Jingke Hou, Sabine Chevallier-Michaud, Marion Jean, Luc Favre, Damien Hérault, Cyril Bressy

Version undefined posted 30 October 2023

Posted

Oct 30, 2023

10.26434/chemrxiv-2023-x9jtz

Organic Chemistry

Working Paper

Functional group tolerant hydrogen borrowing C-alkylation

Elliot Bailey, Timothy Donohoe, Martin Smith

Version undefined posted 30 October 2023

Posted

Oct 30, 2023

10.26434/chemrxiv-2023-30399

Earth, Space, and Environmental Chemistry

Working Paper

Demonstrating Scale-Up of a Novel Water Treatment Process using Super-Bridging Agents

Florent Blancho, Mathieu Lapointe, Ana C. Quevedo, Krishnaveni Kannan, Nathalie Tufenkji

Version undefined posted 30 October 2023

Posted

Oct 30, 2023

10.26434/chemrxiv-2023-ppv6p

Inorganic Chemistry

Working Paper

Determining the Key Vibrations for Spin Relaxation in Ruffled Cu(II) Porphyrins via Resonance Raman Spectroscopy

Nathanael Kazmierczak, Nathan Lopez, Kaitlin Luedecke, Ryan Hadt

Version undefined posted 30 October 2023

Posted

Oct 30, 2023

10.26434/chemrxiv-2023-l4fwt

Biological and Medicinal Chemistry

Working Paper

Facile synthesis of C5-azido derivatives of thiosialosides and 2,3-didehydro-5-N-acetylneuraminic acid (DANA)

Mostafa Radwan, Manas Jana, Christopher Cairo

Version undefined posted 30 October 2023

Posted

Oct 30, 2023

10.26434/chemrxiv-2023-p5gzk

Materials Science

Working Paper

Johnson-Mehl-Avrami-Kolmogorov model applied to describe the site blocking effect in interstitial solid solution

Otávio Pedroso, Yannick Champion, Walter Botta, Guilherme Zepon

Version undefined posted 30 October 2023

Posted

Oct 30, 2023

10.26434/chemrxiv-2023-8d22n

Organic Chemistry

Working Paper

An oxidative photocyclization approach to the synthesis of skeletally-diverse Securiflustra securifrons alkaloids

Brandon W. Alexander, Noah M. Bartfield, Vaani Gupta, Brandon Mercado, Mark Del Campo, Seth B. Herzon

Version undefined posted 30 October 2023

Posted

Oct 30, 2023

10.26434/chemrxiv-2023-02bxx

Theoretical and Computational Chemistry

Review

DFT-based investigation of solvation of Nd(III)/Yb(III) cations in room-temperature ionic-liquid

Tamalika Ash, Theresa L. Windus

Version undefined posted 30 October 2023

Posted

Oct 30, 2023

10.26434/chemrxiv-2023-g45lf

Organic Chemistry

Working Paper

Hydroalkylation of styrenes enabled by boryl radical mediated halogen atom transfer

Serena Pillitteri, Rajat Walia, Erik V. Van der Eycken, Upendra K. Sharma

Version undefined posted 30 October 2023

Posted

Oct 30, 2023

10.26434/chemrxiv-2023-37bvm

Energy

Working Paper

Unaddressed Uncertainties When Scaling Regional Aircraft Emissions Surveys to Basin Emission Estimates

Daniel Zimmerle, Sonu Dileep, Casey Quinn

Version undefined posted 30 October 2023

Posted

Oct 30, 2023

10.26434/chemrxiv-2023-kmjst

Theoretical and Computational Chemistry

Working Paper

Deep Neural Network Assisted Quantum Chemistry Calculations on Quantum Computers

Kalpak Ghosh, Sumit Kumar, Nirmal M. R., Sharma S. R. K. C. Yamijala

Version undefined posted 30 October 2023

Posted

Oct 30, 2023

10.26434/chemrxiv-2023-54w5m

Materials Chemistry

Working Paper

Chloromethylation of Lignin as a Route to Functional Material with Catalytic Properties in Cross-Coupling and Click Reactions

Mahendra Kothottil Mohan, Oleg Silenko, Illia Krasnou, Olga Volobujeva, Maria Kulp, Maksim Ošeka, Tiit Lukk, Yevgen Karpichev

Version undefined posted 30 October 2023

Posted

Oct 30, 2023

10.26434/chemrxiv-2023-w98xc

Materials Science

Working Paper

In-situ effects on vinyl ester resin’s flammability and mechanical properties after adding maleated epoxy resin/epoxidized corn oil thermoset blend additive

Maurelio Jr Cabo, Manoj Prabhakar, Dong-Woo Lee, Ruiwen Yu, Vinista Chanthavong, Jung-Il Song

Version undefined posted 30 October 2023

Posted

Oct 30, 2023

10.26434/chemrxiv-2023-rmj8t

Organic Chemistry

Working Paper

Gold-Catalyzed C(sp3)-C(sp2) Suzuki-Miyaura Coupling Reaction

Wenqian Du, Fen Zhao, Rongjie Yang, Zhonghua Xia

Version undefined posted 30 October 2023

Posted

Oct 30, 2023

10.26434/chemrxiv-2023-s8ht4-v2

Catalysis

Working Paper

Using BpyAla to generate Copper Artificial Metalloenzymes: a catalytic and structural study

Eva Klemencic, Richard Brewster, Hafiz Ali, Julia Richardson, Amanda Jarvis

Version undefined posted 30 October 2023

Posted

Oct 30, 2023

10.26434/chemrxiv-2023-9f4xc-v2

Nanoscience

Working Paper

Enhanced flow in deformable carbon nanotubes

Ashish Garg

Version undefined posted 31 October 2023

Posted

Oct 31, 2023

10.26434/chemrxiv-2023-j8ndj

Materials Chemistry

Working Paper

Superdense hexagonal BP and AlP with quartz topology: Crystal chemistry and DFT study

Vladimir L. Solozhenko, Samir F. Matar

Version undefined posted 31 October 2023

Posted

Oct 31, 2023

10.26434/chemrxiv-2023-qqc2k

Physical Chemistry

Working Paper

Programmable computational RNA droplets assembled via kissing-loop interaction

Hirotake Udono, Minzhi Fan, Yoko Saito, Hirohisa Ohno, Shin-ichiro Nomura, Yoshihiro Shimizu, Hirohide Saito, Masahiro Takinoue

Version undefined posted 31 October 2023

Posted

Oct 31, 2023

10.26434/chemrxiv-2023-qjw7w

Chemical Engineering and Industrial Chemistry

Working Paper

Conformational Energy Landscapes of Amphiphiles Are Modulated by Polar Co-solutes – a Markov Analysis

Biswajit Sadhu, Aurora Clark

Version undefined posted 31 October 2023

Posted

Oct 31, 2023

10.26434/chemrxiv-2023-8p6j4

Biological and Medicinal Chemistry

Working Paper

In vivo photocontrol of orexin receptors with a nanomolar light-regulated analogue of orexin-B

Davia Prischich, Rosalba Sortino, Alexandre Gomila-Juaneda, Carlo Matera, Salvador Guardiola, Diane Nepomuceno, Monica Varese, Pascal Bonaventure, Luis de Lecea, Ernest Giralt, Pau Gorostiza

Version undefined posted 31 October 2023

Posted

Oct 31, 2023

10.26434/chemrxiv-2023-r9kds

Biological and Medicinal Chemistry

Review

Resiniferatoxin: Mechanism in Treating Osteoarthritis Pain and Slowing Osteoarthritis Progression, Safety, and Efficacy

David Liu

Version undefined posted 31 October 2023

Posted

Oct 31, 2023

10.26434/chemrxiv-2023-s9mp3

Catalysis

Working Paper

Photosensitization Enables Pauson-Khand-type Reactions with Nitrenes

Fang Li, W. Felix Zhu, Claire Empel, Oleksandr Datsenko, Adarsh Kumar, Yameng Xu, Johanna H. M. Ehrler, Iuliana Atodiresei, Stefan Knapp, Pavel K. Mykhailiuk, Ewgenij Proschak, Rene M. Koenigs

Version undefined posted 31 October 2023

Posted

Oct 31, 2023

10.26434/chemrxiv-2023-jj6ln

Earth, Space, and Environmental Chemistry

Working Paper

Eco Enzyme-Enhanced Constructed Wetlands for Greywater Treatment: Fixing Indonesia’s Onsite Treatment of Domestic Wastewater

Felice Ciputra

Version undefined posted 31 October 2023

Posted

Oct 31, 2023

10.26434/chemrxiv-2023-zff3q-v2

Materials Chemistry

Working Paper

Direct environmental lead detection by photoluminescent perovskite formation with nanogram sensitivity

Lukas Helmbrecht, Arno van der Weijden, Sjoerd van Dongen, Christiaan van Campenhout, Willem L. Noorduin

Version undefined posted 31 October 2023

Posted

Oct 31, 2023

10.26434/chemrxiv-2023-gg17v-v2

Physical Chemistry

Working Paper

From Particle-in-a-Box Thought Experiment to a Complete Quantum Theory?

Jixin Chen

Version undefined posted 31 October 2023

Posted

Oct 31, 2023

10.26434/chemrxiv-2022-xn4t8-v23

Organic Chemistry

Working Paper

Versatile Biaryls and Fused Aromatics through Oxidative Coupling of Hydroquinones with (Hetero)Arenes

Takaaki Aijima, Rina Ueda, Takanori Nakane, Fumiaki Makino, Yusuke Ohnishi, Keiichiro Nakajima, Shinichiro Kamino, Genji Kurisu, Keiichi Namba, Hiroki Nakata, Kaiki Mogi, Hironao Sajiki, Shuji Akai, Yoshinari Sawama

Version undefined posted 31 October 2023

Posted

Oct 31, 2023

10.26434/chemrxiv-2023-7pf7h

Physical Chemistry

Working Paper

Structural hysteresis of dilute fluorine salt aqueous solutions

Ning Zhang, Shaoheng Wang, Qiongqiong Luo, Jianfeng Tang, Dewen Zeng

Version undefined posted 31 October 2023

Posted

Oct 31, 2023

10.26434/chemrxiv-2023-t5r6n

Organic Chemistry

Working Paper

Natural Products Inspired [3 + 2] Cycloaddition Enables Efficient Syntheses of Lignans

Dong-Yue Cai, Wei-Ming Shi, Zhao-Hui Jin, Zhi-Xiang Yu, Jin-Xin Zhao, Jian-Min Yue

Version undefined posted 31 October 2023

Posted

Oct 31, 2023

10.26434/chemrxiv-2023-rsbjr

Biological and Medicinal Chemistry

Working Paper

Copper's dual influence: Self-assembly and anti-amyloidogenic activity of monomeric transthyretin

Yelim Yi, Wooyeol Ryu, Bokyung Kim, Srinivasan Muniyappan, Kiyoung Park, Jin Hae Kim, Mi Hee Lim

Version undefined posted 31 October 2023

Posted

Oct 31, 2023

10.26434/chemrxiv-2023-cx1zb

Materials Science

Working Paper

Tailoring the facet distribution on copper with chloride

Pedro Mazaira-Couce, Thor Kongstad Madsen, Elena Plaza-Mayoral, Henrik Høgh Kristoffersen, Ib Chorkendorff, Kim Nicole Dalby, Ward van der Stam, Jan Rossmeisl, María Escudero-Escribano, Paula Sebastián Pascual

Version undefined posted 31 October 2023

Posted

Oct 31, 2023

10.26434/chemrxiv-2023-wcktz

Catalysis

Working Paper

Oxidation of Alcohols in Continuous Flow with a Solid Phase Hypervalent Iodine Catalyst

Kathrin Bensberg, Athanasios Savvidis, Frederic Ballaschk, Adrián Gómez-Suárez, Stefan F. Kirsch

Version undefined posted 31 October 2023

Posted

Oct 31, 2023

10.26434/chemrxiv-2023-5z37l

Organic Chemistry

Working Paper

Pyridine-based Strategy towards Nitrogen Isotope Exchange

Minghao Feng, Maylis Norlöff, Benoit Guichard, Steven Kealey, Pierre Thuéry, Antony Gee, Sophie Feuillastre, Davide Audisio

Version undefined posted 31 October 2023

Posted

Oct 31, 2023

10.26434/chemrxiv-2023-r0xn7

Organic Chemistry

Working Paper

Studies on a Type III Atropisomeric Colchicine Analog Enabled by an Intermolecular Oxidopyrylium (5 + 2) Cycloaddition/Reductive Ring-Opening Sequence

Lauren Bejcek, Orugbani Eli, Anastasiya Lyubibova, Diana Kapkayeva, Jordan Nafie, John Beutler, Emilio Gallicchio, Dan Sackett, Ryan Murelli

Version undefined posted 31 October 2023

Posted

Oct 31, 2023

10.26434/chemrxiv-2023-v368j

Agriculture and Food Chemistry

Working Paper

Exploring the substantial diversity of pesticide products

Edward Straw, Dara Stanley

Version undefined posted 31 October 2023

Posted

Oct 31, 2023

10.26434/chemrxiv-2023-ffvmq

Analytical Chemistry

Working Paper

3D-printed device for DNA fragmentation prior liquid biopsy testing

Helena Hrušková, Roman Řemínek, Marek Minárik, František Foret

Version undefined posted 31 October 2023

Posted

Oct 31, 2023

10.26434/chemrxiv-2023-7nf1c

Organic Chemistry

Working Paper

Discovery of the Polyketide Lagriamide B by Integrated Genome Mining, Isotopic Labeling, and Untargeted Metabolomics

Claire H. Fergusson, Julia Saulog, Bruno S. Paulo, Darryl M. Wilson, Dennis Y. Liu, Nicholas J. Morehouse, Samantha Waterworth, John Barkei, Christopher A. Gray, Jason C. Kwan, Alessandra S. Eustaquio, Roger Linington

Version undefined posted 31 October 2023

Posted

Oct 31, 2023

10.26434/chemrxiv-2023-zthnc

Biological and Medicinal Chemistry

Working Paper

Finding for New Drugs in Nature for Neglected Tropical Diseases: In Silico Study of Homolycorine Alkaloids against Chagas Disease

Daniel Mora, Frederick Schosinsky, Josue Castellón, Kevin González, Jaume Bastida, Silvana Pinheiro, William J. Zamora Ramírez

Version undefined posted 31 October 2023

Posted

Oct 31, 2023

10.26434/chemrxiv-2023-5k2tg

Organic Chemistry

Working Paper

Synthesis of thioxanthone 10,10-dioxides and sulfone-fluoresceins via Pd-catalyzed sulfonylative homocoupling

Gergely Knorr, Mariano L. Bossi, Alexey N. Butkevich, Stefan W. Hell

Version undefined posted 31 October 2023

Posted

Oct 31, 2023

10.26434/chemrxiv-2023-pr52z

Physical Chemistry

Working Paper

Relative Cooperativity in Neutral and Charged Molecular Clusters Using QM/MM Calculations

Jorge Nochebuena, Shubin Liu, G. Andrés Cisneros

Version undefined posted 31 October 2023

Posted

Oct 31, 2023

10.26434/chemrxiv-2023-k2wpt

Theoretical and Computational Chemistry

Working Paper

Nonadiabatic dynamics with classical trajectories: The problem of an initial coherent superposition of electronic states.

Evaristo Villaseco Arribas, Neepa Maitra, Federica Agostini

Version undefined posted 31 October 2023

Posted

Oct 31, 2023

10.26434/chemrxiv-2023-86njv

Theoretical and Computational Chemistry

Working Paper

Membrane Permeation of Psychedelic Compounds

Vito Federico Palmisano, Claudio Agnorelli, Andrea Fagiolini, David Erritzoe, David Nutt, Shirin Faraji, Juan Jose Nogueira

Version undefined posted 31 October 2023

Posted

Oct 31, 2023

10.26434/chemrxiv-2023-wlxmw

Biological and Medicinal Chemistry

Working Paper

Laryngeal Cancer Diagnosis via miRNA-based Decision Tree Model

Aarav Arora, Igor Tsigelny, Valentina Kouznetsova

Version undefined posted 31 October 2023

Posted

Oct 31, 2023

10.26434/chemrxiv-2023-r6vz1

Materials Science

Working Paper

Nondestructive flash cathode recycling

Weiyin Chen, Yi Cheng, Jinhang Chen, Ksenia Bets, Rodrigo Salvatierra, Chang Ge, John Li, Duy Luong, Carter Kittrell, Emily McHugh, Guanhui Gao, Bing Deng, Yimo Han, Boris Yakobson, James Tour

Version undefined posted 31 October 2023

Posted

Oct 31, 2023

10.26434/chemrxiv-2023-23s14

Theoretical and Computational Chemistry

Working Paper

Structure and dynamics of liquid water from ab initio simulations: Adding Minnesota density functionals to Jacob’s ladder

Justin Villard, Ursula Rothlisberger

Version undefined posted 31 October 2023

Posted

Oct 31, 2023

10.26434/chemrxiv-2023-4x7kx

Theoretical and Computational Chemistry

Working Paper

Kartograf: An Accurate Geometry-Based Atom Mapper for Hybrid Topology Relative Free Energy Calculations

Benjamin Ries, Irfan Alibay, David W H Swenson, Hannah M Baumann, Michael M Henry, James RB Eastwood, Richard J Gowers

Version undefined posted 31 October 2023

Posted

Oct 31, 2023

10.26434/chemrxiv-2023-0n1pq

Analytical Chemistry

Working Paper

Low Part-Per-Trillion, Humidity Resistant Detection of Nitric Oxide Using Microtoroid Optical Resonators

Yinchao Xu, Allison Stanko, Chloe Cerione, Trevor Lohrey, Euan McLeod, Brian Stoltz, Judith Su

Version undefined posted 31 October 2023

Posted

Oct 31, 2023

10.26434/chemrxiv-2023-7h0sd

Materials Chemistry

Working Paper

Harvesting Water from Air with High-Capacity, Stable Furan-Based Metal–Organic Frameworks

Ali H. Alawadhi, Saumil Chheda, Gautam D. Stroscio, Zichao Rong, Daria Kurandina, Ha L. Nguyen, Nakul Rampal, Zhiling Zheng, Laura Gagliardi, Omar Yaghi

Version undefined posted 31 October 2023

Posted

Oct 31, 2023

10.26434/chemrxiv-2023-frr55

Archive October 2023

Intracellular Delivery and Deep Tissue Penetration of Nucleoside Triphosphates using Photocleavable Covalently Bound Dendritic Polycations

Inhibitory Potential of Furanocoumarins Against Cyclin Dependent Kinase 4 Using Integrated Docking, MD and ONIOM Methods

Defects in 3D Printing and Strategies to Enhance Quality of FFF Additive Manufacturing. A Review

A facile preparation of N-heterocyclic olefins: ring-opening polymerization of β-butyrolactone and frustrated Lewis pair reactivity

Addressing sub-optimal poses in non-equilibrium alchemical calculations

Development of First-in-Class Dual Sirt2/HDAC6 Inhibitors as Molecular Tools for Dual Inhibition of Tubulin Deacetylation

Chiral bifunctional NHC/guanidine ligands for asymmetric hydrogenation

Quantum Magnifying Glass for Chemistry at the Nanoscale

Palladium-Catalyzed, Highly Regio-, Stereo-, and Enantioselective Anti-Carboxylation of Unactivated Internal Allenes

Rediscovering the particle in a box: Machine learning regression analysis for hypothesis generation in physical chemistry lab

Electronic Relaxation Mechanism of 9-Methyl-2,6-Diaminopurine and 2,6-Diaminopurine-2’-Deoxyribose in Solution

TomoSuitePY: A Pythonic Workflow for Noisy and Sparse Angle Tomography

Methods for spatial extrapolation of methane measurements in constructing regional estimates from sample populations

Nuclear Quantum Effects in Gas-Phase 2-Fluoroethanol

Convergent Synthesis of a Hexadecavalent Heterobifunctional ABO Blood Group Glycoconjugate

Life cycle comparison of industrial-scale lithium-ion battery recycling and mining supply chains

Formaldehyde-mediated Hydride Liberation of Alkylamines for Intermolecular Reactions in HFIP

Enantioselective photocatalytic synthesis of bicyclo[2.1.1]hexanes as orthodisubstituted benzene bioisosteres with improved biological activity

Extended voltage imaging in cardiomyocytes with a triplet state quencher-stabilized silicon rhodamine

Key Molecular Descriptors Distinguishing Between Synthetic and Natural Products

Massive Molecular Motion in Crystal Lattice Leads to an Unexpected Product in a Topochemical Polymerization

Copper-Catalyzed Cross-Coupling of Organozincs with Carboxylic Acids via Acyloxyphosphonium Ions: Direct Access to (fluoro)Ketones

Computational Screening of Photodynamics of Transition-Metal Complexes

Network Polymer Properties Engineered through Polymer Backbone Dispersity and Structure

Distilling Coarse-Grained Representations of Molecular Electronic Structure with Continuously Gated Message Passing

FAME.AL: Site-of-metabolism prediction with active learning

Deep Learning Based Anticancer Drug Combination Discovery Through Natural Compounds and Pharmaceutical Drugs

A Simple Electron-Density Based Force Field Model for High-Energy Interactions between Atoms and Molecules

Resolving metal binding properties within subunits of a multimeric enzyme Mnx by surface induced dissociation and native ion mobility mass spectrometry

Utilizing an Improved EXAFS Structure Analysis Method to Reveal Site-Specific Bonding Properties of Ag44(SR)30 Nanoclusters

Fostering Κ-carrageenan Hydrogels with the Power of Natural Crosslinkers: A Comparison between Tender Coconut Water and Potassium Chloride for Antibacterial Therapy

Unraveling the Intricacies of Surface Salt Formation on Mg(0001): Implications for Chloride-Ion Batteries

Modelling the solubility of gases in aqueous solutions in the context of renewable energy production with focus on geothermal plants, energy storage, and carbon sequestration

Oxygen Sensitivity of [FeFe]-Hydrogenase: A Comparative Study of Active Site Mimics Inside vs Outside the Enzyme

Exploiting Grain Boundary Diffusion to Minimize Dendrite Formation in Lithium Metal-Solid State Batteries

Structural control of plasmon resonance in molecularly linked metal oxide nanocrystal gel assemblies

Soluble Thiabendazolium Salts with Anthelminthic Properties

A database of molecular properties integrated in the Materials Project

Intersystem Crossing as Vibronically-Induced Phonon Emission and Absorption Processes: A Unified View of Nonradiative Transitions in a Molecule

“On-the-fly” Crystal: How to reliably and automatically characterize and construct potential energy surfaces

Unraveling non-uniform strain-induced crystallization near a crack tip in natural rubber

Gaussian Attractive Potential for Carboxylate/Cobalt Surface Interactions

Water and Air Stable Copper(I) Complexes of Tetracationic Catenane Ligands for Oxidative C–C Cross-Coupling

TransPTM: a Transformer-Based Model for Non-Histone Acetylation Site Prediction

Small-occupation density functional correlation energy correction to wavefunction approximations

The role of dynamics in heterogeneous catalysis: surface diffusivity and N2 decomposition on Fe(111)

Automated Quantum Chemistry for Estimating Nucleophilicity and Electrophilicity with Applications to Retrosynthesis and Covalent Inhibitors

Broadband APT (BAPT): a Versatile APT Experiment with Improved J-Compensation and Optimal Suppression of Artifacts in Cq-only Spectra

A Comparative Study of Mixed Phosphate-Pyrophosphate Materials for Aqueous and Non-Aqueous Na-ion Batteries

Quantifying the Ultrafast and Steady-State Molecular Reduction Potential of a Plasmonic Photocatalyst

Computing the relative affinity of chlorophylls 𝘢 and 𝘣 to light-harvesting complex II

Trace Fe in alkaline electrolyte governs the OER activity of perovskite LaNiO3 and La2NiO4 via interaction with redox-active surface NiOxHy formed by applied bias.

Building Chemical Intuition About Physicochemical Properties of C8-Per-/Poly-fluoroalkyl Carboxylic Acids Through Computational Means

Artificial nucleotide codons for enzymatic DNA synthesis

A Serine Ligation Method Based on Mitsunobu Reaction and O-to-N Acyl Transfer

Effect of ligand and shell densities on surface structure of core-shell nanoparticles self-assembled from function-spacer-lipid constructs

Coarse-Grained Model-Assisted Design of Optimized Polymer Prodrug Nanoparticles: A Combined Theoretical and Experimental Study

Target-Specific Novel Molecules with their Recipe: Incorporating Synthesizability in the Design Process

Pushing Boundaries in Single Molecule Magnets: An Ab Initio Perspective on Harnessing Unusual Oxidation States for Unprecedented Lanthanide SMM Performance

The Missing Link for Electrochemical CO2 Reduction: Classification of CO vs. HCOOH Selectivity via PCA, Reaction Pathways and Coverage Analysis

Anubis: Bayesian optimization with unknown feasibility constraints for scientific experimentation

Molecular simulation approaches to study crystal nucleation from solutions: theoretical considerations and computational challenges

Elucidating the impact of Li3InCl6-coated LiNi0.8Co0.15Al0.05O₂ on the electro-chemo mechanics of Li6PS5Cl-based solid-state batteries

Top-down Proteomics Analysis of Picogram-level Complex Samples using Spray-Capillary-Based Capillary Electrophoresis Mass Spectrometry

Selective Adsorption of Oxygen from Humid Air in a Metal–Organic Framework with Trigonal Pyramidal Copper(I) Sites

Thermosensitive Polymer Prodrug Nanoparticles Prepared by an All-Aqueous Nanoprecipitation Process and Application to Combination Therapy

Insight into Dehydrogenation of C2HX Species in Ethane Steam Reforming on Ir(100): A DFT Study

Impact of Potential and Active-Site Environment on Single-Iron-Atom Catalyzed Electrochemical CO2 Reduction from Accurate Quantum Many-Body Simulations

Generalized Nonequilibrium Fermi’s Golden Rule and Its Semiclassical Approximations for Electronic Transitions between Multiple States

Supramolecular Construction of a Highly Elongated π-Conjugated Structure in the Solid State: Metal-Free Click Reaction Guided by C-H Hydrogen Bonding

14N to 15N Isotopic Exchange of Nitrogen Heteroaromatics through Skeletal Editing

Mimicking charged host-defence peptides to tune antifungal activity and biocompatibility of amphiphilic polymers

Carboxylic Acid-Catalyzed Controlled Ring-Opening Polymerization of Sarcosine N-Carboxyanhydride: Fast Kinetics, Ultra-High Molecular Weight, and Mechanistic Insights

Accelerated and controlled polymerization of N-carboxyanhydrides catalyzed by acids

ELEMENTAL ANALYSIS OF PARTICULATE MATTER BY X-RAY FLUORESCENCE METHODS: A GREEN APPROACH TO AIR QUALITY MONITORING

A polynomial equation devised using machine learning to predict the antibacterial activity of silver nanoparticles

Oxidation-Responsive Supramolecular Hydrogel Based on a Simple Fmoc-Cysteine Derivative Capable of Showing Autonomous Gel–sol–gel Transitions

A Sulfur Monoxide Surrogate Designed for the Synthesis of Sulfoxides and Sulfinamides

Structural Dependence of Extended Amide III Vibrations in Two-Dimensional Infrared Spectra