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2024
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Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Differentiation of Truffle Species (Tuber spp.) by 1H NMR Spectroscopy and support vector machine

, Authors: Thorsten Mix, Jasmin Janneschütz, Markus Fischer, Thomas Hackl
Version undefined posted 01 August 2023
Posted
Aug 01, 2023
10.26434/chemrxiv-2023-577jj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

On the Possibility of p-type Doping in Barium Stannate

, Authors: Joe Willis, Kieran B. Spooner, David O. Scanlon
Version undefined posted 01 August 2023
Posted
Aug 01, 2023
10.26434/chemrxiv-2023-lm42x
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Theoretical Insight into the Effect of Phosphorus Oxygenation on Nonradiative Decays: Comparative Analysis of P-Bridged Stilbene Analogs

, Authors: Naoto Inai, Shigehiro Yamaguchi, Takeshi Yanai
Version undefined posted 01 August 2023
Posted
Aug 01, 2023
10.26434/chemrxiv-2023-qv6d2
 
Category: Catalysis
,
Working Paper
, Title:

Computational Study on the Route of Cooperative Organocatalysis Utilizing Thiourea and Halogen Bond Donor Mixture

, Authors: Alexander S. Novikov, Dmitrii S. Bolotin
Version undefined posted 01 August 2023
Posted
Aug 01, 2023
10.26434/chemrxiv-2023-pzbr6-v2
 
Category: Energy
,
Working Paper
, Title:

Interlaboratory Study Assessing the Analysis of Supercapacitor Electrochemistry Data

, Authors: Jamie W. Gittins, Yuan Chen, Stefanie Arnold, Veronica Augustyn, Andrea Balducci, Thierry Brousse, Elzbieta Frackowiak, Pedro Gómez-Romero, Archana Kanwade, Lukas Köps, Plawan Kumar Jha, Dongxun Lyu, Michele Meo, Deepak Pandey, Le Pang, Volker Presser, Mario Rapisarda, Daniel Rueda-García, Saeed Saeed, Parasharam M. Shirage, Adam Ślesiński, Francesca Soavi, Jayan Thomas, Maria-Magdalena Titirici, Hongxia Wang, Zhen Xu, Aiping Yu, Maiwen Zhang, Alexander C. Forse
Version undefined posted 01 August 2023
Posted
Aug 01, 2023
10.26434/chemrxiv-2023-fjllf-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Electrochemical Chlor-Iron Process for Iron Production from Iron Oxide and Seawater

, Authors: Berkley Noble, Louka Moutarlier, Paul Kempler
Version undefined posted 01 August 2023
Posted
Aug 01, 2023
10.26434/chemrxiv-2023-d22xj-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Design of an Ad Hoc Bifunctional Chiral Ligand for the Preparation of Low-Dimensional Perovskites

, Authors: Lorenzo Malavasi, Clarissa Coccia, Alessio Porta, Marco Moroni
Version undefined posted 01 August 2023
Posted
Aug 01, 2023
10.26434/chemrxiv-2023-3klgk
 
Category: Materials Chemistry
,
Working Paper
, Title:

Ultra-Microporous Fe-MOF with Exceptional NO Delivery Kinetics in Biological Media for Therapeutic Application

, Authors: Rosana V Pinto, Chen Chen Cao, Pengbo Lyu, Iurii Dovgaliuk, Chen-Yong Su, Guillaume Maurin, Fernando Antunes, Joao Pires, Vania André, Carlos Henriques, Antoine Tissot, Moises Pinto, Christian SERRE
Version undefined posted 01 August 2023
Posted
Aug 01, 2023
10.26434/chemrxiv-2023-6t3xf
 
Category: Materials Chemistry
,
Working Paper
, Title:

Laboratory Kilogram-Scale Graphene Production from Coal

, Authors: Lucas Eddy, Duy Xuan Luong, Jacob Beckham, Kevin Wyss, Tyler Cooksey, Phelecia Scotland, Chi Hun Choi, Weiyin Chen, Paul Advincula, Zhiyong Zhang, Vladimir Mancevski, James Tour
Version undefined posted 01 August 2023
Posted
Aug 01, 2023
10.26434/chemrxiv-2023-7z1s2
 
Category: Chemical Education
,
Working Paper
, Title:

Development of a week-long mathematics intervention for incoming chemistry graduate students

, Authors: Rachel Clune, Avishek Das, Dipti Jasrasaria, Elliot Rossomme, Orion Cohen, Anne M. Baranger
Version undefined posted 01 August 2023
Posted
Aug 01, 2023
10.26434/chemrxiv-2022-dl84f-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Parylene-C coating protects resin 3D printed devices from materials erosion and prevents cytotoxicity towards primary cells

, Authors: Hannah B. Musgrove, Sophie R. Cook, Rebecca R. Pompano
Version undefined posted 01 August 2023
Posted
Aug 01, 2023
10.26434/chemrxiv-2023-42969-v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Realizing Solution-Phase Room Temperature Quantum Coherence in a Tetrathiafulvalene-Based Diradicaloid Complex

, Authors: Lauren McNamara, Aimei Zhou, Tijana Rajh, Lei Sun, John Anderson
Version undefined posted 01 August 2023
Posted
Aug 01, 2023
10.26434/chemrxiv-2023-wvt59-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Bromocyclization of Unsaturated Thioester and Access to Functionalized Sulfur-heterocycles

, Authors: Rinako Saegusa, Takashi Fujihara, Hiroki Shigehisa
Version undefined posted 01 August 2023
Posted
Aug 01, 2023
10.26434/chemrxiv-2023-l0ckr-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Expanding the Structural Diversity at the Phenylene Core of Ligands for the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Development of Highly Potent Hypoxia-Inducible Factor-1alpha (HIF-1alpha) Stabilizers

, Authors: Lan Phuong Vu, Claudia Diehl, Ryan Casement, Adam Bond, Christian Steinebach, Nika Strasek, Alesa Bricelj, Andrej Perdih, Gregor Schnakenburg, Izidor Sosic, Alessio Ciulli, Michael Gutschow
Version undefined posted 01 August 2023
Posted
Aug 01, 2023
10.26434/chemrxiv-2023-5gbb6-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Unusual excimer/dimer behaviour of a highly soluble C,N platinum(II) complex with a spiro-fluorene motif

, Authors: Piotr Pander, Andrey V. Zaytsev, Larissa Gomes Franca, Fernando B. Dias, Valery N. Kozhevnikov
Version undefined posted 01 August 2023
Posted
Aug 01, 2023
10.26434/chemrxiv-2023-fxzxw
 
Category: Materials Science
,
Working Paper
, Title:

Highly luminescent TCNQ in melamine

, Authors: Vipin Mishra, Arthur Mantel, Peter Kapusta, Alexander Prado-Roller, Hidetsugu Shiozawa
Version undefined posted 01 August 2023
Posted
Aug 01, 2023
10.26434/chemrxiv-2023-945vj
 
Category: Organic Chemistry
,
Working Paper
, Title:

γ-Functional Iminiumthiolactones for Single or Double Modification of Peptides

, Authors: Stefan Mommer, Nina Warner, Caroline Lienert
Version undefined posted 01 August 2023
Posted
Aug 01, 2023
10.26434/chemrxiv-2023-hwwjd
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Direct Competitive Kinetic Isotope Effect Measurement Using Quantitative Whole Molecule MALDI-TOF Mass Spectrometry

, Authors: Teodora Kljaic, Merritt A. Scott, Veronica Guirguis, Michal Tyrlik, Andrew Liu, Myles B. Poulin
Version undefined posted 01 August 2023
Posted
Aug 01, 2023
10.26434/chemrxiv-2023-sw8wd
 
Category: Physical Chemistry
,
Working Paper
, Title:

A surrogate signal model for automated 1D 1H NMR compound quantification

, Authors: Roy Chih Chung Wang, David Campbell, Miroslava Čuperlović-Culf
Version undefined posted 01 August 2023
Posted
Aug 01, 2023
10.26434/chemrxiv-2023-0s196
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Homo-BacPROTAC-induced degradation of ClpC1 as a strategy against drug-resistant mycobacteria

, Authors: Lukas Junk, Volker Martin Schmiedel, Somraj Guha, Katharina Fischel, Peter Greb, Kristin Schwechel, Violetta Krisilia, Lasse van Geelen, Klaus Rumpel, Parvinder Kaur, Ramya V. Krishnamurthy, Shridhar Narayanan, Christiane Kofink, Andreas Mantoulidis, Philipp Biber, Gerhard Gmaschitz, Uli Kazmaier, Anton Meinhart, Julia Leodolter, David Hoi, Sabryna Junker, Francesca Ester Morreale, Tim Clausen, Rainer Kalscheuer, Harald Weinstabl, Guido Boehmelt
Version undefined posted 01 August 2023
Posted
Aug 01, 2023
10.26434/chemrxiv-2022-8hnrh-v2
 
Category: Catalysis
,
Working Paper
, Title:

Metal- and chlorine-free cross-dehydrogenative coupling of azaarenes with alkanes without sacrificial oxidants.

, Authors: Loris Laze, Beatriz Quevedo-Flores, Irene Bosque, Jose C. Gonzalez-Gomez
Version undefined posted 01 August 2023
Posted
Aug 01, 2023
10.26434/chemrxiv-2023-vktv2-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Prediction of 3D RNA Structures from Sequence Using Energy Landscapes of RNA Dimers: Application to RNA Tetraloops

, Authors: ILYAS YILDIRIM, Ivan Riveros
Version undefined posted 01 August 2023
Posted
Aug 01, 2023
10.26434/chemrxiv-2023-d2cg5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Acid-Base Chemistry of a Model IrO2 Catalytic Interface

, Authors: Abhinav S. Raman, Annabella Selloni
Version undefined posted 01 August 2023
Posted
Aug 01, 2023
10.26434/chemrxiv-2023-dkd0r
 
Category: Catalysis
,
Working Paper
, Title:

Branched-Selective Cross-Electrophile Coupling of 2-Alkyl Aziridines and (Hetero)aryl Iodides Using Ti/Ni Catalysis

, Authors: Wendy L. Williams, Neyci E. Gutiérrez-Valencia, Abigail Doyle
Version undefined posted 01 August 2023
Posted
Aug 01, 2023
10.26434/chemrxiv-2023-qth2q
 
Category: Organic Chemistry
,
Working Paper
, Title:

Diastereoselective congested β-amido ketone synthesis via NHC-catalyzed radical–radical coupling

, Authors: Yukiya Sato, Yusuke Miyamoto, Takanori Matsui, Yuto Sumida, Hirohisa Ohmiya
Version undefined posted 01 August 2023
Posted
Aug 01, 2023
10.26434/chemrxiv-2023-wbm3p
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Anticoagulant rodenticide novel candidates predicted by evolutionary docking

, Authors: julio coll
Version undefined posted 01 August 2023
Posted
Aug 01, 2023
10.26434/chemrxiv-2023-gh4xl-v2
 
Category: Materials Science
,
Working Paper
, Title:

Evaluation of the antibacterial activity of silver-doped curcumin-loaded zeolitic imidazolate framework-8 against methicillin-sensitive and -resistant Staphylococcus aureus

, Authors: Uroolee Changmai, Likhith K, Tarun Mateti, Malti Kumari, Savita, Nagalakshmi Narasimhaswamy, Goutam Thakur
Version undefined posted 01 August 2023
Posted
Aug 01, 2023
10.26434/chemrxiv-2023-qx0q5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Systematic exploration of accessible topologies of cage molecules via minimalistic models

, Authors: Andrew Tarzia, Emma H. Wolpert, Kim E. Jelfs, Giovanni M. Pavan
Version undefined posted 01 August 2023
Posted
Aug 01, 2023
10.26434/chemrxiv-2023-q0j0l
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Zinc-reinforced ZSM-5 subject to a rare-earth magnet and the presence of a legume yields substantial copper extraction

, Authors: Mouhammad Shadi Khudr, Cristian Baleca, Nasser Alqahtani, Hassan Alhassawi, Arthur Garforth, Gordon Tiddy, Abdullatif Alfutimie
Version undefined posted 01 August 2023
Posted
Aug 01, 2023
10.26434/chemrxiv-2023-gn9z7-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Functionalizing DNA Origami by Triplex-Directed Site-Specific Photo- Crosslinking

, Authors: Shantam Kalra, Amber Donnelly, Nishtha Singh, Daniel Matthews, Rafael del Villar-Guerra, Victoria Bemmer, Cyril Dominguez, Natalie Allcock, Dmitry Cherny, Andrey Revyakin, David Rusling
Version undefined posted 02 August 2023
Posted
Aug 02, 2023
10.26434/chemrxiv-2023-j2d3h-v3
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

NMR and smFRET insights into fast protein motions and their relation to function

, Authors: Paul Schanda, Gilad Haran
Version undefined posted 02 August 2023
Posted
Aug 02, 2023
10.26434/chemrxiv-2023-nn7jz-v2
 
Category: Materials Science
,
Working Paper
, Title:

Solid polymer electrolytes under nanoscale confinement: a molecular dynamics simulation

, Authors: Xiupeng Chen, Xian Kong
Version undefined posted 02 August 2023
Posted
Aug 02, 2023
10.26434/chemrxiv-2023-rgtbw-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Nanoparticle isolation from biological media for protein corona analysis: The impact of incubation and recovery protocols on nanoparticle attributes

, Authors: Karim Daramy, Panida Punnabhum, Muattaz Hussein, Caterina Minelli, Yiwen Pei, Nicholas JW Rattray, Yvonne Perrie, Zahra Rattray
Version undefined posted 02 August 2023
Posted
Aug 02, 2023
10.26434/chemrxiv-2023-6bb7b-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electroreductive Deoxygenative C–H and C–C Bond Formation from Non-Derivatized Alcohols Fueled by Borohydride Oxidation

, Authors: Piret Villo, Malin Lill, Zainab Alsaman, Adrian Soto Kronberg, Victoria Chu, Guillermo Ahumada, Hemlata Agarwala, Mårten Ahlquist, Helena Lundberg
Version undefined posted 02 August 2023
Posted
Aug 02, 2023
10.26434/chemrxiv-2023-tw9l1-v2
 
Category: Catalysis
,
Working Paper
, Title:

Reactant-Induced Dynamics of Lithium Imide Surfaces during the Ammonia Decomposition Process

, Authors: Manyi Yang, Umberto Raucci, Michele Parrinello
Version undefined posted 02 August 2023
Posted
Aug 02, 2023
10.26434/chemrxiv-2022-qr7wt-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Inactivation of human coronaviruses using an automated room disinfection device

, Authors: Nicholas Lundquist, Legesse Kifelew, Sait Elmas, Zhongfan Jia, Peter Speck, Justin Chalker
Version undefined posted 02 August 2023
Posted
Aug 02, 2023
10.26434/chemrxiv-2023-vmhtd
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Breaking Kinetic Record for Cysteine Bioconjugation with Organometallic Reagents

, Authors: Evan Doud, James Tilden, Joseph Treacy, Elaine Chao, Hayden Montgomery, Grace Kunkel, Nima Adhami, Tyler Kerr, Arnold Rheingold, Christopher Frost, Kendall Houk, Heather Maynard, Alexander Spokoyny
Version undefined posted 02 August 2023
Posted
Aug 02, 2023
10.26434/chemrxiv-2023-brjnz
 
Category: Energy
,
Working Paper
, Title:

Design principles of fluoroether solvents for lithium metal battery electrolytes unveiled by extensive molecular simulation and machine learning

, Authors: Xueying Yuan, Xiupeng Chen, Yuanxin Zhou, Zhiao Yu, Xian Kong
Version undefined posted 02 August 2023
Posted
Aug 02, 2023
10.26434/chemrxiv-2023-9258z
 
Category: Materials Chemistry
,
Working Paper
, Title:

Highly porous metal-organic framework liquids and glasses via a solvent-assisted linker exchange strategy of ZIF-8

, Authors: Wen-Long Xue, Pascal Kolodzeiski, Hanna Kavaleuskaya, Suresh Vasa, Athanasios Koutsianos, Roman Pallach, Jianbo Song, Louis Frentzel-Beyme, Rasmus Linser, Sebastian Henke
Version undefined posted 02 August 2023
Posted
Aug 02, 2023
10.26434/chemrxiv-2023-51bpl
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Local Oxidation States in {FeNO}6–8 Porphyrins: Insights from DMRG/CASSCF-CASPT2 Calculations

, Authors: Quan Phung, Ho Ngoc Nam, Abhik Ghosh
Version undefined posted 02 August 2023
Posted
Aug 02, 2023
10.26434/chemrxiv-2023-f7qnk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An Automated On-The-Fly Optimization of Resource Allocation for High-Throughput Protein-Ligand Binding Free Energy Simulations

, Authors: S. Benjamin Koby, Evgeny Gutkin, Shree Patel, Maria Kurnikova
Version undefined posted 02 August 2023
Posted
Aug 02, 2023
10.26434/chemrxiv-2023-rtpsz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Conformational Changes and ATP Hydrolysis in Zika Helicase. The Molecular Basis of a Biomolecular Motor Unveiled by Multiscale Simulations

, Authors: Adrián García-Martínez, Kirill Zinovjev, J. Javier Ruiz-Pernía, Iñaki Tuñón
Version undefined posted 02 August 2023
Posted
Aug 02, 2023
10.26434/chemrxiv-2023-5krqd
 
Category: Materials Chemistry
,
Review
, Title:

Insights in Molybdenum Composite Catalysts for High Performance Hydrazine monopropellant Decomposition in Thrusters, for Spacecraft, Satellites, Space probes, Launch Vehicles’ technologies, and Beyond.

, Authors: Mamadou Kalan DIALLO
Version undefined posted 02 August 2023
Posted
Aug 02, 2023
10.26434/chemrxiv-2023-4df3z
 
Category: Catalysis
,
Working Paper
, Title:

CO2 methanation: deciphering the role of dopants (Mn, Co, and Cu) in Ni/SiO2 catalysts prepared by sol-gel chemistry

, Authors: Yingrui Zhao, Sandra Casale, Capucine Sassoye, Damien Debecker
Version undefined posted 03 August 2023
Posted
Aug 03, 2023
10.26434/chemrxiv-2023-dswr8
 
Category: Materials Science
,
Working Paper
, Title:

Emergence of Anionic Counterparts of Divalent Metal Salts as the Fine-Tuners of Alginate Hydrogel Properties for Tissue Engineering and Drug Delivery Applications

, Authors: Subhasis Dash, Pavan Gutti, Birendra Behera, Debasish Mishra
Version undefined posted 03 August 2023
Posted
Aug 03, 2023
10.26434/chemrxiv-2023-rzn2r-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Porous Azatruxene Covalent Organic Framework as Positive Electrode Materials in Li- and Mg-based Batteries

, Authors: Sebastian Pallasch, Manik Bhosale, Glen J. Smales, Caroline Schmidt, Sibylle Riedel, Zhirong Zhao-Karger, Birgit Esser, Oliver Dumele
Version undefined posted 03 August 2023
Posted
Aug 03, 2023
10.26434/chemrxiv-2023-k92qw-v2
 
Category: Energy
,
Working Paper
, Title:

Long Lifetime Mild pH-decoupling Aqueous Flow Battery with Practical in Situ pH Recovery

, Authors: Dawei Xi, Abdulrahman Alfaraidi, Jinxu Gao, Thomas Cochard, Luana Faria, Thomas George, Taobo Wang, Roy Gordon, Richard Liu, Michael Aziz
Version undefined posted 03 August 2023
Posted
Aug 03, 2023
10.26434/chemrxiv-2023-tg7fj-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Reinforcement learning prioritizes general applicability in reaction optimization

, Authors: Jason Y. Wang, Jason M. Stevens, Stavros K. Kariofillis, Mai-Jan Tom, Jun Li, Jose E. Tabora, Marvin Parasram, Benjamin Shields, David Primer, Bo Hao, David Del Valle, Stacey DiSomma, Ariel Furman, G. Greg Zipp, Sergey Melnikov, James Paulson, Abigail Doyle
Version undefined posted 03 August 2023
Posted
Aug 03, 2023
10.26434/chemrxiv-2023-dcg9d
 
Category: Materials Science
,
Working Paper
, Title:

Continuous Wave Photon Upconversion from a Copper Selenide Nanocrystal Film

, Authors: Christopher Warkentin, Riti Sen, Jill Millstone, Renee Frontiera
Version undefined posted 03 August 2023
Posted
Aug 03, 2023
10.26434/chemrxiv-2023-76q3g
 
Category: Materials Chemistry
,
Working Paper
, Title:

(R/S-ClMBA)3GeI5: A Novel Low-Dimensional Ge-Containing Chiral Perovskite

, Authors: Lorenzo Malavasi, Massimo Boiocchi, Marco Moroni, Alessandro Stroppa, Yali Yang, Clarissa Coccia
Version undefined posted 03 August 2023
Posted
Aug 03, 2023
10.26434/chemrxiv-2023-20hqn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Using AlphaFold and Experimental Structures for the Prediction of the Structure and Binding Affinities of GPCR Complexes via Induced Fit Docking and Free Energy Perturbation

, Authors: Dilek Coskun, Muyun Lihan, Joao Rodrigues, Marton Vass, Daniel Robinson, Richard Friesner, Edward Miller
Version undefined posted 03 August 2023
Posted
Aug 03, 2023
10.26434/chemrxiv-2023-hsvx6-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Rational Design of Organic Molecules with Inverted Gaps between First Excited Singlet and Triplet

, Authors: Robert Pollice, Benjamin Ding, Alán Aspuru-Guzik
Version undefined posted 03 August 2023
Posted
Aug 03, 2023
10.26434/chemrxiv-2023-w65hb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Workflow for Identifying Viable Crystal Structures with Partially Occupied Sites Applied to Solid Electrolyte: Cubic Li7La3Zr2O12

, Authors: Julian Holland, Tom Demeyere, Arihant Bhandari, Felix Hanke, Victor Milman, Chris-Kriton Skylaris
Version undefined posted 03 August 2023
Posted
Aug 03, 2023
10.26434/chemrxiv-2023-gz4d0
 
Category: Organic Chemistry
,
Working Paper
, Title:

Artificial Design of Organic Emitters via a Genetic Algorithm Enhanced by a Deep Neural Network

, Authors: AkshatKumar Nigam, Robert Pollice, Pascal Friederich, Alán Aspuru-Guzik
Version undefined posted 03 August 2023
Posted
Aug 03, 2023
10.26434/chemrxiv-2023-nrxtl
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A First-in-Class β-Glucuronidase Responsive Conjugate for Selective Dual Targeted and Photodynamic Therapy of Bladder Cancer

, Authors: Vasilii F. Otvagin, Lubov V. Krylova, Nina N. Peskova, Natalia S. Kuzmina, Ekaterina A. Fedotova, Alexander V. Nyuchev, Yuliya V. Romanenko, Oscar I. Koifman, Sergey Z. Vatsadze, Hans-Günther Schmalz, Irina V. Balalaeva, Alexey Yu. Fedorov
Version undefined posted 03 August 2023
Posted
Aug 03, 2023
10.26434/chemrxiv-2023-fq4hv
 
Category: Materials Chemistry
,
Working Paper
, Title:

Efficient 2D to 0D Energy Transfer in HgTe Nanoplatelet-Quantum Dot Heterostructures through High-Speed Exciton Diffusion

, Authors: Stephanie Tenney, Lauren Tan, Xuanheng Tan, Mikayla Sonnleitner, Belle Coffey, Jillian Williams, Ricky Ronquillo, Timothy Atallah, Tasnim Ahmed, Justin Caram
Version undefined posted 03 August 2023
Posted
Aug 03, 2023
10.26434/chemrxiv-2023-nb6g4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Baricitinib and tofacitinib off-target profile, with a focus on Alzheimer’s disease

, Authors: Maria Luisa Faquetti, Laura Slappendel, Hélène Bigonne, Georg Aichinger, Francesca Grisoni, Petra Schneider, Gisbert Schneider, Andrea Burden, Shana Sturla
Version undefined posted 03 August 2023
Posted
Aug 03, 2023
10.26434/chemrxiv-2023-b108s
 
Category: Organic Chemistry
,
Review
, Title:

A Paradigm Shift in Catalysis: Electro- and Photomediated Nickel-Catalyzed Cross-Coupling Reactions

, Authors: Maximilian Palkowitz, Megan Emmanuel, Martins Oderinde
Version undefined posted 03 August 2023
Posted
Aug 03, 2023
10.26434/chemrxiv-2023-gkfl8
 
Category: Catalysis
,
Working Paper
, Title:

Visible-Light-Driven Alkene Dicarboxylation with Formate and CO2 Under Mild Conditions

, Authors: Fulin Zhang, Xiao-Yang Wu, Pan-Pan Gao, Hao Zhang, Zhu Li, Shangde Ai, Gang Li
Version undefined posted 03 August 2023
Posted
Aug 03, 2023
10.26434/chemrxiv-2023-6whwl-v2
 
Category: Catalysis
,
Working Paper
, Title:

Bifunctional Au-Sn-SiO2 catalysts promote the direct upgrading of glycerol to lactates

, Authors: Margot Van der Verren, Anna Corrias, Vit Vykoukal, Ales Styskalik, Carmela Aprile, Damien P. Debecker
Version undefined posted 03 August 2023
Posted
Aug 03, 2023
10.26434/chemrxiv-2023-2qdvc
 
Category: Chemical Education
,
Working Paper
, Title:

A New Method for Determining Aromaticity through Comparison of Inclusive vs. Non-Inclusive Steric Number Calculation in Conjunction with an Alternative Approach to Reveal Conjugated Pi Systems in Alkyne-Containing Compounds

, Authors: Dylan Amiri
Version undefined posted 03 August 2023
Posted
Aug 03, 2023
10.26434/chemrxiv-2023-rz9mc-v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Rapid chemical screening of microplastics and nanoplastics by thermal desorption and pyrolysis mass spectrometry with unsupervised fuzzy clustering

, Authors: Thomas P Forbes, John M Pettibone, Eric Windsor, Joseph M Conny, Robert A Fletcher
Version undefined posted 03 August 2023
Posted
Aug 03, 2023
10.26434/chemrxiv-2023-gmgk6-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Time-temperature superposition of polybutadiene vitrimers

, Authors: Ralm Ricarte, Sachin Shanbhag, Dana Ezzeddine, Daniel Barzycki, Kevin Fay
Version undefined posted 03 August 2023
Posted
Aug 03, 2023
10.26434/chemrxiv-2023-18x4t-v2
 
Category: Materials Chemistry
,
Review
, Title:

Ion mobility in crystalline battery materials

, Authors: Mohsen Sotoudeh, Sebastian Baumgart, Manuel Dillenz, Johannes Döhn, Katrin Forster-Tonigold, Katharina Helmbrecht, Daniel Stottmeister, Axel Groß
Version undefined posted 03 August 2023
Posted
Aug 03, 2023
10.26434/chemrxiv-2023-2bb18
 
Category: Materials Chemistry
,
Working Paper
, Title:

Cost Estimation of the Sustainable Production of MIL-100(Fe) at Industrial Scale from two upscaled synthesis routes

, Authors: farid Nouar, christian Serre, Moisés L. Pinto, Maria Inês Severino, Vanessa Pimenta, Catia Freitas
Version undefined posted 03 August 2023
Posted
Aug 03, 2023
10.26434/chemrxiv-2023-lck31-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Tunable valence tautomerism in lanthanide-organic alloys

, Authors: Maja Dunstan, Anna Manvell, Nathan Yutronkie, Frédéric Aribot, Jesper Bendix, Andrei Rogalev, Kasper Steen Pedersen
Version undefined posted 03 August 2023
Posted
Aug 03, 2023
10.26434/chemrxiv-2023-k0qnb
 
Category: Organic Chemistry
,
Working Paper
, Title:

Contilisant+Belinostat hybrids, as new multi-target-directed polyfunctionalized indole derivatives able to inhibit histone deacetylase/cholinesterase/monoamine oxidase enzymes, and modulate histamine 3/sigma 1/5-HT6/dopamine 3 receptors for the treatment of cancer and neurodegenerative diseases

, Authors: Mireia Toledano-Pinedo, Alicia Porro, Saray Macaulet, Pedro Almendros, Isabel Iriepa, M. Mercedes Rodríguez-Fernández, Francisco López-Muñoz, Aizpea Artetxe-Zurutuza, Ander Matheu, José Marco-Contelles
Version undefined posted 03 August 2023
Posted
Aug 03, 2023
10.26434/chemrxiv-2023-m4qs6
 
Category: Energy
,
Working Paper
, Title:

Mesoscopic Model of Extrusion during Solvent-Free Li-Ion Battery Electrode Manufacturing

, Authors: Brayan Paredes-Goyes, Franco Zanotto, Victor Boudeville, Sylvie Grugeon, Loic Dupont, Alejandro A. Franco
Version undefined posted 03 August 2023
Posted
Aug 03, 2023
10.26434/chemrxiv-2023-g5cfx
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Saturated Cannabinoids: Update on synthesis strategies and biological studies of these emerging cannabinoid analogs.

, Authors: Maite Docampo-Palacios, Giovanni Ramirez, Tesfay Tesfatsion, Alex Okhovat, Monica Pittiglio, Kyle Ray, Westley Cruces
Version undefined posted 03 August 2023
Posted
Aug 03, 2023
10.26434/chemrxiv-2023-3hk1c
 
Category: Chemical Education
,
Working Paper
, Title:

Breaking the Access to Education Barrier: Enhancing HPLC Learning with Virtual Reality Digital Twins

, Authors: Nazrul Bin Abdullah, Mae Taylor, Ayah Al-Dargazelli, Mireia Benito Montaner, Fatma Kareem, Amy Locks, Zijing Cao, Benjamin Bowles, Sophie Schafhauser, Jean-Charles Sarraf, Tamara Fajinmi, Zaid Muwaffak, Cory Beckwith, Gary N. Parkinson, Zoe Waller, Blanka R. Szulc, Stephen Hilton
Version undefined posted 04 August 2023
Posted
Aug 04, 2023
10.26434/chemrxiv-2023-c28km
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Understanding Current Density In Molecules Using Molecular Orbitals

, Authors: William Bro-Jørgensen, Gemma C. Solomon
Version undefined posted 04 August 2023
Posted
Aug 04, 2023
10.26434/chemrxiv-2022-fcz93-v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Installing Quaternary Germanium Centers in Sila-Diamondoid Cores via Skeletal Isomerization

, Authors: M. Imex Aguirre Cardenas, Timothy C. Siu, Ashley Pimentel, Matthew Hight, Miku G. Shimono, Shalivahana Thai, Veronica Carta, Timothy Su
Version undefined posted 04 August 2023
Posted
Aug 04, 2023
10.26434/chemrxiv-2023-dk558-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Factorizing Yields in Buchwald-Hartwig Amination

, Authors: Tatyana Krivobokova, Gianluca Finocchio, Boris Maryasin
Version undefined posted 04 August 2023
Posted
Aug 04, 2023
10.26434/chemrxiv-2023-w1nc5
 
Category: Organic Chemistry
,
Working Paper
, Title:

β-L-Rhamnosylation and β-D-Mannosylation Mediated by 4-O-Ester Groups in Weakly Nucleophilic Environment

, Authors: Yongliang Zhang, Changsheng Chen, Yongtao Gao, Min Yang, Zehuan He, Bangzhi Zhang, Guofeng Gu, Bencan Tang, Feng Cai
Version undefined posted 04 August 2023
Posted
Aug 04, 2023
10.26434/chemrxiv-2023-sg04q
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Uncovering a CF3 effect on X-ray absorption energies of [Cu(CF3)4]- and related Cu compounds with inverted ligand fields using resonant diffraction anomalous fine structure (DAFS) measurements

, Authors: Pinar Alayoglu, Tieyan Chang, Connly Yan, Yu-Sheng Chen, Neal Mankad
Version undefined posted 04 August 2023
Posted
Aug 04, 2023
10.26434/chemrxiv-2023-klcfp
 
Category: Materials Chemistry
,
Working Paper
, Title:

Direct synthesis of ultrasmall PbS nanocrystals passivated with a metal-halide-perovskite monolayer

, Authors: Christian Imperiale, Francisco Villanueva, Ehsan Nikbin, Jane Howe, Mark Wilson
Version undefined posted 04 August 2023
Posted
Aug 04, 2023
10.26434/chemrxiv-2023-5k2q9
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

4,4-Difluoroproline as a Unique 19F NMR Probe of Proline Conformation

, Authors: Himal K. Ganguly, Brice A. Ludwig, Megh R. Bhatt, Caitlin M. Tressler, Anil K. Pandey, Caitlin M. Quinn, Shi Bai, Glenn P. A. Yap, Neal J. Zondlo
Version undefined posted 04 August 2023
Posted
Aug 04, 2023
10.26434/chemrxiv-2023-zvj61
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Secondary Amines via Self-Limiting Alkylation of N-Aminopyridinium Salts

, Authors: Pritam Roychowdhury, Saim Waheed, Uddalak Sengupta, Roberto Herrera, David Powers
Version undefined posted 04 August 2023
Posted
Aug 04, 2023
10.26434/chemrxiv-2023-jm56l
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Experimental and computational investigations of RNA duplexes containing N7-regioisomers of adenosine and LNA-adenosine

, Authors: ILYAS YILDIRIM, Witold Andralojc, Amirhossein Taghavi, Daniel Baranowski, Zofia Gdaniec, Ryszard Kierzek, Elzbieta Kierzek
Version undefined posted 04 August 2023
Posted
Aug 04, 2023
10.26434/chemrxiv-2023-c14qf
 
Category: Catalysis
,
Working Paper
, Title:

Impact of electrolyte composition on bulk electrolysis of furfural over platinum electrodes

, Authors: Joseph Hasse, Marc Manyé Ibáñez, Adam Holewinski
Version undefined posted 04 August 2023
Posted
Aug 04, 2023
10.26434/chemrxiv-2023-c81vd
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Green One-Pot Preparation Method for Very High Porous Solids Loading Paper Composites

, Authors: Pierre Tignol, Vanessa Pimenta, Anne-Laurence Dupont, Silvia Carvalho, Abeer Al Mohtar, Maria Ines Severino, Farid Nouar, Moises Pinto, Christian SERRE, Bertrand Lavédrine
Version undefined posted 04 August 2023
Posted
Aug 04, 2023
10.26434/chemrxiv-2023-h7g51-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and Characterization of Quinone Compounds Derived from Doubly- and Triply-Linked Diporphyrins and Tuning of Their Absorption Properties

, Authors: Ken-ichi Yamashita, Daisuke Hirano, Ken-ichi Sugiura
Version undefined posted 04 August 2023
Posted
Aug 04, 2023
10.26434/chemrxiv-2023-h7v5z
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Modulation of Endoplasmic Reticulum Stress Response Pathways by Respiratory Viruses

, Authors: Kyle Macauslane, Cassandra Pegg, Kirsty Short, Benjamin Schulz
Version undefined posted 04 August 2023
Posted
Aug 04, 2023
10.26434/chemrxiv-2023-bgr9w
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Co-aggregation as an Exceptionally Simple Platform to Prepare Fluorogenic Tetrazine Probes with On-Demand Fluorophore Selection

, Authors: Shinsuke Segawa, Wu Jiajie, Ryan Kwok, Terence Wong, Xuewen He, Ben Zhong Tang
Version undefined posted 04 August 2023
Posted
Aug 04, 2023
10.26434/chemrxiv-2023-bnp66
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

109Ag NMR Chemical Shift as a Descriptor for Brønsted Acidity from Molecules to Materials

, Authors: Colin Hansen, Scott R. Docherty, Weicheng Cao, Alexander V. Yakimov, Christophe Copéret
Version undefined posted 04 August 2023
Posted
Aug 04, 2023
10.26434/chemrxiv-2023-cxlm1-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Polarizable Embedding Potentials through Molecular Fractionation with Conjugate Caps including Hydrogen Bonds

, Authors: David Carrasco-Busturia, Jógvan Magnus Haugaard Olsen
Version undefined posted 04 August 2023
Posted
Aug 04, 2023
10.26434/chemrxiv-2023-vb01m-v3
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Application of dolomite to forested catchments in Nova Scotia improves water quality - but more is needed to meet water quality targets

, Authors: Kristin A. Hart, Edmund A. Halfyard, Shannon M. Sterling
Version undefined posted 04 August 2023
Posted
Aug 04, 2023
10.26434/chemrxiv-2023-5fr92-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Unprecedented glucose production using auto-catalytic hydrothermal hydrolysis of lignocellulosic biomass with no catalyst addition

, Authors: Shinji Fujimoto, Masaru Aoyagi, Hideyuki Kihara, Masaru Yoshida
Version undefined posted 04 August 2023
Posted
Aug 04, 2023
10.26434/chemrxiv-2023-9kfkp
 
Category: Materials Chemistry
,
Working Paper
, Title:

Sulfone-functionalized Stable Molecular Single Crystals for Photocatalytic Hydrogen Evolution

, Authors: Xunliang Hu, Xiaoju Yang, Bingyi Song, Zhen Zhan, Ruixue Sun, Yantong Guo, Li-Ming Yang, Xuan Yang, Chun Zhang, Irshad Hussain, Xiaoyan Wang, Bien Tan
Version undefined posted 04 August 2023
Posted
Aug 04, 2023
10.26434/chemrxiv-2023-k2hst
 
Category: Catalysis
,
Working Paper
, Title:

Proton-responsive ligands promote atmospheric CO2 capture and accelerate catalytic CO2/HCO2‒ interconversion

, Authors: Jeffery M. Barlow, Nikita Gupta, Ksenija Glusac, David M. Tiede, David M. Kaphan
Version undefined posted 04 August 2023
Posted
Aug 04, 2023
10.26434/chemrxiv-2023-jc1bw
 
Category: Materials Chemistry
,
Working Paper
, Title:

Amphiphilic Acetylacetone-Based Carbon Dots

, Authors: Sergei Cherevkov, Evgeniia Stepanidenko, Mikhail Miruschenko, Andrei Zverkov, Igor Margaryan, Igor Spiridonov, Denis Danilov, Aleksandra Koroleva, Evgeniy Zhizhin, Marina Baidakova, Roman Sokolov, Maria Sandzhieva, Elena Ushakova, Andrey Rogach
Version undefined posted 04 August 2023
Posted
Aug 04, 2023
10.26434/chemrxiv-2023-80dsg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Quinone-mediated hydrogen anode for non-aqueous reductive electrosynthesis

, Authors: Jack Twilton, Mathew Johnson, Vinayak Sidana, Mareena C. Franke, Cecilia Bottecchia, Dan Lehnherr, François Lévesque, Spring M. M. Knapp, Luning Wang, James B. Gerken, Cynthia M. Hong, Thomas P. Vickery, Mark D. Weisel, Neil A. Strotman, Daniel J. Weix, Thatcher W. Root, Shannon S. Stahl
Version undefined posted 07 August 2023
Posted
Aug 07, 2023
10.26434/chemrxiv-2023-zg0vh
 
Category: Materials Chemistry
,
Working Paper
, Title:

Harnessing Croconaine Organic Photosensitizers for a Milder Surface-Mediated Transfection

, Authors: Ferdinandus Ferdinandus, Wen Ling Lenice Tan, Jie Ren Tan, Hiang Kwee Lee, Qiang Zhu, Enyi Ye, Chi-Lik Ken Lee
Version undefined posted 07 August 2023
Posted
Aug 07, 2023
10.26434/chemrxiv-2023-cbwt0
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Restoration and HDX-MS Epitope Mapping of a Broad-Spectrum SARS-Cov-2 Antibody

, Authors: Sara Zhang, Mike Young, Jason Pan
Version undefined posted 07 August 2023
Posted
Aug 07, 2023
10.26434/chemrxiv-2023-d2stn-v5
 
Category: Materials Chemistry
,
Working Paper
, Title:

Three-Dimensional Covalent Organic Frameworks with nia Nets for Efficient Separation of Benzene/Cyclohexane Mixtures

, Authors: Jianhong Chang, Fengqian Chen, Hui Li, Jinquan Suo, Haorui Zheng, Jie Zhang, Zitao Wang, Liangkui Zhu, Valentin Valtchev, Shilun Qiu, Qianrong Fang
Version undefined posted 07 August 2023
Posted
Aug 07, 2023
10.26434/chemrxiv-2023-cpvp6
 
Category: Organic Chemistry
,
Working Paper
, Title:

Diarylethene Photoswitches Undergoing 6π Azaelectrocyclic Reaction: Disrotatory Thermal Cycloreversion of the Closed-Ring Isomer

, Authors: Shota Hamatani, Daichi Kitagawa, Seiya Kobatake
Version undefined posted 07 August 2023
Posted
Aug 07, 2023
10.26434/chemrxiv-2023-b9r1z-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

18F-Fluorination of 2-methyl-6-nitrobenzenesulfonate ester and its application to the synthesis of a 18F-labeled amino acid.

, Authors: Shogo Iida, Tetsuro Tago, Masatoshi Tada, Jun Toyohara, Hiroshi Tanaka
Version undefined posted 07 August 2023
Posted
Aug 07, 2023
10.26434/chemrxiv-2023-zbssm-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Anomeric Triflates vs Dioxanium ions: Different Product-Forming Intermediates from 1-Thiophenyl-2-O-Benzyl-3-O-Benzoyl-4,6-O-Benzylidene-Mannose and Glucose

, Authors: Wouter Remmerswaal, Hidde Elferink, Kas Houthuijs, Thomas Hansen, Floor ter Braak, Giel Berden, Stefan van der Vorm, Jonathan Martens, Jos Oomens, Gijsbert van der Marel, Thomas Boltje, Jeroen Codée
Version undefined posted 07 August 2023
Posted
Aug 07, 2023
10.26434/chemrxiv-2023-t45q6
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Fluorophosphoniums as Lewis acids in organometallic catalysis: application in cobalt-catalyzed carbonylation of β-lactones

, Authors: Marie-Hélène Pietraru, Louise Ponsard, Nicolas Lentz, Pierre Thuéry, Emmanuel Nicolas, Thibault Cantat
Version undefined posted 07 August 2023
Posted
Aug 07, 2023
10.26434/chemrxiv-2023-d3r4g
 
Category: Materials Chemistry
,
Working Paper
, Title:

ChemOS 2.0: an orchestration architecture for chemical self-driving laboratories

, Authors: Malcolm Sim, Mohammad Ghazi Vakili, Felix Strieth-Kalthoff, Han Hao, Riley Hickman, Santiago Miret, Sergio Pablo-García, Alán Aspuru-Guzik
Version undefined posted 07 August 2023
Posted
Aug 07, 2023
10.26434/chemrxiv-2023-v2khf
 
Category: Organic Chemistry
,
Working Paper
, Title:

Sulfamide instead urea in Biginelli reaction: from black box to reality

, Authors: Alexander Lyapunov, Andriy Tarnovskiy, Sergey Boron, Eduard Rusanov, Galyna Grabchuk, Dmytro Volochnyuk, Serhiy Ryabukhin
Version undefined posted 07 August 2023
Posted
Aug 07, 2023
10.26434/chemrxiv-2023-j5hbc
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Quantum Spin Coherence and Electron Spin Distribution Channels in Vanadyl-containing Lantern Complexes

, Authors: Manuel Imperato, Alessio Nicolini, Marco Borsari, Matteo Briganti, Mario Chiesa, Yu-Kai Liao, Antonio Ranieri, Arsen Raza, Enrico Salvadori, Lorenzo Sorace, Andrea Cornia
Version undefined posted 07 August 2023
Posted
Aug 07, 2023
10.26434/chemrxiv-2023-tmvpb
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Region of Interest Selection for GC×GC-MS Data using a Pseudo Fisher Ratio Moving Window with Connected Components Segmentation

, Authors: Ryland Giebelhaus, A. Paulina de la Mata, James Harynuk
Version undefined posted 07 August 2023
Posted
Aug 07, 2023
10.26434/chemrxiv-2023-k1t7j
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Conformer Generation for Structure Based Drug Design: How Many and How Good?

, Authors: Andrew McNutt, Fatimah Bisiriyu, Sophia Song, Ananya Vyas, Geoffrey Hutchison, David Koes
Version undefined posted 07 August 2023
Posted
Aug 07, 2023
10.26434/chemrxiv-2023-sl2d0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

PLAS-20k: Extended Dataset of Protein-Ligand Affinities from MD Simulations for Machine Learning Applications

, Authors: U. Deva Priyakumar, Divya B Korlepara, Vasavi C.S., Rakesh Srivastava, Pradeep Kumar Pal, Saalim H. Raza, Vishal Kumar, Shivam Pandit, Aathira G. Nair, Sanjana Pandey, Shubham Sharma, Shruti Jeurkar, Kavita Thakran, Reena Jaglan, Shivangi Verma, Indhu Ramachandran, Prathit Chatterjee, Divya Nayar
Version undefined posted 07 August 2023
Posted
Aug 07, 2023
10.26434/chemrxiv-2023-mg07d
 
Category: Polymer Science
,
Working Paper
, Title:

Development of an Efficient Thionolactone for Radical Ring-Opening Polymerization by a Combined Theoretical/Experimental Approach

, Authors: Bastien Luzel, Noémie Gil, Patrick Désirée, Julien Monot, Didier Bourissou, Didier Siri, Didier Gigmes, Blanca Martin-Vaca, Catherine Lefay, Yohann Guillaneuf
Version undefined posted 07 August 2023
Posted
Aug 07, 2023
10.26434/chemrxiv-2023-zrcgd
 
Category: Chemical Engineering and Industrial Chemistry
,
Review
, Title:

Temperature-Programmed Desorption Approach to Understanding the Development of Semiconductors and Catalysts

, Authors: Asishana Onivefu
Version undefined posted 07 August 2023
Posted
Aug 07, 2023
10.26434/chemrxiv-2023-vkgq7
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

WS2-Graphene van der Waals Heterostructure as Promising Anode Material for Lithium-Ion Batteries: First Principles Approach

, Authors: Bijoy T. K, Sooryadas Sudhakaran, Seung-Cheol Lee
Version undefined posted 07 August 2023
Posted
Aug 07, 2023
10.26434/chemrxiv-2023-5pxq7-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine Learning-Boosted Docking Enables the Efficient Structure-Based Virtual Screening of Giga-Scale Enumerated Chemical Libraries

, Authors: Toni Sivula, Laxman Yetukuri, Tuomo Kalliokoski, Heikki Käsnänen, Antti Poso, Ina Pöhner
Version undefined posted 07 August 2023
Posted
Aug 07, 2023
10.26434/chemrxiv-2023-g34tx-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An Accurate and Efficient SAXS/SANS Implementation Including Solvation Layer Effects Suitable for Molecular Simulations.

, Authors: Federico Ballabio, Cristina Paissoni, Michela Bollati, Matteo de Rosa, Riccardo Capelli, Carlo Camilloni
Version undefined posted 07 August 2023
Posted
Aug 07, 2023
10.26434/chemrxiv-2023-vw184
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Linearized Pair-Density Functional Theory for Vertical Excitation Energies

, Authors: Matthew Hennefarth, Daniel King, Laura Gagliardi
Version undefined posted 07 August 2023
Posted
Aug 07, 2023
10.26434/chemrxiv-2023-vz6tl
 
Category: Physical Chemistry
,
Working Paper
, Title:

Extended theoretical modeling of reverse intersystem crossing for thermally activated delayed fluorescence materials

, Authors: Masaya Hagai, Naoto Inai, Takuma Yasuda, Kazuhiro J. Fujimoto, Takeshi Yanai
Version undefined posted 07 August 2023
Posted
Aug 07, 2023
10.26434/chemrxiv-2023-9b37b
 
Category: Catalysis
,
Working Paper
, Title:

The Kinetic Stereocontrol in Brøsted Acid-catalyzed Pictet-Spengler Reaction and the Dynamic Epimerization Mechanism via Crystallization-induced Diastereomer Transformations

, Authors: Liuqun Gu
Version undefined posted 08 August 2023
Posted
Aug 08, 2023
10.26434/chemrxiv-2023-gvqnl
 
Category: Organic Chemistry
,
Working Paper
, Title:

Late-Stage C(sp2)–C(sp3) Diversification via Nickel Oxidative Addition Complexes

, Authors: Ruben Martin, Carlota Odena, Maria Lourdes Linares, Nahury Castellanos-Blanco, Ryan McGuire, Jose Manuel Alonso, Alejandro Dieguez, Eric Tan, Jesus Alcazar, Peter Buijnsters, Santiago Cañellas
Version undefined posted 08 August 2023
Posted
Aug 08, 2023
10.26434/chemrxiv-2023-v6r13
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Effects of concentration and duration of contact on the insecticidal effects of clove (Syzygium aromaticum) oil on Cowpea beetle ( Callosobruchus maculatus)

, Authors: Olapeju Aiyelaagbe, Ayoola Ayodele, Mobolade Akinbuluma, Isaac Aiyelaagbe
Version undefined posted 08 August 2023
Posted
Aug 08, 2023
10.26434/chemrxiv-2023-nglnz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Sample Efficient Reinforcement Learning with Active Learning for Molecular Design

, Authors: Michael Dodds, Jeff Guo, Thomas Löhr, Alessandro Tibo, Ola Engkvist, Jon Paul Janet
Version undefined posted 08 August 2023
Posted
Aug 08, 2023
10.26434/chemrxiv-2023-j88dg
 
Category: Catalysis
,
Working Paper
, Title:

Defining the molecular architecture, metal dependence, and distribution of metal-dependent class II sulfofructose-1-phosphate aldolases

, Authors: Mahima Sharma, Arashdeep Kaur, Niccolay Madiedo Soler, James Lingford, Ruwan Epa, Ethan Goddard-Borger, Gideon Davies, Spencer Williams
Version undefined posted 08 August 2023
Posted
Aug 08, 2023
10.26434/chemrxiv-2023-nxmmn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Guest Encapsulation Alters the Thermodynamic Landscape of a Coordination Cage

, Authors: Hema Kuntrapakam, Angela B. Grommet, Michał J. Białek, Jinhua Wang, Oksana Yanshyna, Yael Diskin-Posner, Rafal Klajn
Version undefined posted 08 August 2023
Posted
Aug 08, 2023
10.26434/chemrxiv-2023-w1nxz
 
Category: Materials Science
,
Working Paper
, Title:

Shear Thickening Behavior in Injectable Tetra-PEG Hydrogels Cross-Linked via Dynamic Thia-Michael Addition Bonds

, Authors: Anne Crowell, Thomas FitzSimons, Eric Anslyn, Kelly Schultz, Adrianne Rosales
Version undefined posted 08 August 2023
Posted
Aug 08, 2023
10.26434/chemrxiv-2023-61nh6-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Improved Quantification of Carbonyl Sub-metabolome by Liquid Chromatography Mass Spectrometry using a Fragment Controlled Multiplexed Isotopic Tag

, Authors: Xiaobo Tian, Gérard Hopfgartner
Version undefined posted 08 August 2023
Posted
Aug 08, 2023
10.26434/chemrxiv-2023-k92gw
 
Category: Organic Chemistry
,
Review
, Title:

Rapid Alternating Polarity as a Unique Tool for Synthetic Electrochemistry

, Authors: Yu Kawamata, Phil Baran
Version undefined posted 08 August 2023
Posted
Aug 08, 2023
10.26434/chemrxiv-2023-glvvh
 
Category: Catalysis
,
Working Paper
, Title:

“Activated Borane” – A Porous Borane Cluster Polymer as an Efficient Lewis Acid-based Catalyst

, Authors: Martin Lamač, Béla Urbán, Michal Horáček, Daniel Bůžek, Lucie Leonová, Aleš Stýskalík, Anna Vykydalová, Karel Škoch, Matouš Kloda, Andrii Mahun, Libor Kobera, Michael Londesborough, Kamil Lang, Jan Demel
Version undefined posted 08 August 2023
Posted
Aug 08, 2023
10.26434/chemrxiv-2023-qzkc2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Downsizing Porphyrin Covalent Organic Framework Particles Using Protected Precursors for Electrocatalytic CO2 Reduction

, Authors: Kenichi Endo, Asif Raza, Liang Yao, Samuel Van Gele, Andrés Rodríguez-Camargo, Hugo Vignolo-González, Lars Grunenberg, Bettina Lotsch
Version undefined posted 08 August 2023
Posted
Aug 08, 2023
10.26434/chemrxiv-2023-skm06
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Expanded Coverage of Phytocompounds by Mass Spectrometry Imaging Using On-Tissue Chemical Derivatization by 4-APEBA

, Authors: Kevin Zemaitis, Vivian Lin, Amir Ahkami, Tanya Winkler, Christopher Anderton, Dušan Veličković
Version undefined posted 08 August 2023
Posted
Aug 08, 2023
10.26434/chemrxiv-2023-v0xj4-v3
 
Category: Catalysis
,
Working Paper
, Title:

Reaction-Agnostic Featurization of Bidentate Ligands for Bayesian Ridge Regression of Enantioselectivity

, Authors: Alexandre Schoepfer, Ruben Laplaza, Matthew Wodrich, Jerome Waser, Clemence Corminboeuf
Version undefined posted 08 August 2023
Posted
Aug 08, 2023
10.26434/chemrxiv-2023-pknnt
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Self-Immolative Carbamate Linkers for CD19-Budesonide Antibody-Drug Conjugates

, Authors: Christopher Marvin, Adrian Hobson, Michael McPherson, Theresa Dunstan, Thomas Vargo, Martin Hayes, Margaret Fettis, Agnieszka Bischoff, Lu Wang, Lu Wang, Axel Hernandez, Jr., Ying Jia, Jason Oh, Yu Tian
Version undefined posted 08 August 2023
Posted
Aug 08, 2023
10.26434/chemrxiv-2023-7lk43
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Development of Prodrug–Payloads for Targeted Therapeutic Applications of Platinum–Acridine Anticancer Agents

, Authors: Ikeer Mancera-Ortiz, Jiangxue Chen, Tyler Slade, Xiyuan Yao, Shenjie Zhang, Cynthia Day, Ulrich Bierbach
Version undefined posted 08 August 2023
Posted
Aug 08, 2023
10.26434/chemrxiv-2023-h6rql
 
Category: Polymer Science
,
Working Paper
, Title:

Generative BigSMILES: An Extension for Polymer Informatics, Computer Simulations & ML/AI

, Authors: Ludwig Schneider, Dylan Walsh, Bradley Olsen, Juan de Pablo
Version undefined posted 09 August 2023
Posted
Aug 09, 2023
10.26434/chemrxiv-2023-xv1kf
 
Category: Materials Science
,
Working Paper
, Title:

Not as simple as we thought: a rigorous examination of data aggregation in materials informatics

, Authors: Federico Ottomano, Giovanni De Felice, Vladimir Gusev, Taylor Sparks
Version undefined posted 09 August 2023
Posted
Aug 09, 2023
10.26434/chemrxiv-2023-r9n12
 
Category: Organic Chemistry
,
Working Paper
, Title:

Catalytic Formal Carbyne Transformation of Phosphorus Ylides

, Authors: Ryuhei Suzuki, Taiga Ando, Fritz Deufel, Kohsuke Ohmatsu, Takashi Ooi
Version undefined posted 09 August 2023
Posted
Aug 09, 2023
10.26434/chemrxiv-2023-mx0vg
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Chemically reversible CO2 uptake by dendrimer-impregnated metal-organic frameworks

, Authors: Rebecca Goncalves, Carlos Cuadrado, Christos Malliakas, Zhiwei Wang, Matthias Thommes, Randall Snurr, Joseph Hupp
Version undefined posted 09 August 2023
Posted
Aug 09, 2023
10.26434/chemrxiv-2023-wl69w
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photocatalytic hydrogen atom transfer-induced Arbuzov-type -C(sp3)-H phosphonylation of aliphatic amines

, Authors: Zhexuan Lei, Weigang Zhang, Jie Wu
Version undefined posted 09 August 2023
Posted
Aug 09, 2023
10.26434/chemrxiv-2023-cwxkx
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Spin labelling via metabolic glycoengineering for studying post-translational protein modification by electron paramagnetic resonance spectroscopy

, Authors: Anna Rubailo, Valentin Wittmann, Malte Drescher
Version undefined posted 09 August 2023
Posted
Aug 09, 2023
10.26434/chemrxiv-2022-j2mc1-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Tutorial: Determining Best Practices for Using Genetic Algorithms in Molecular Discovery

, Authors: Brianna Greenstein, Danielle Elsey, Geoffrey Hutchison
Version undefined posted 09 August 2023
Posted
Aug 09, 2023
10.26434/chemrxiv-2023-67hfc-v2
 
Category: Catalysis
,
Working Paper
, Title:

A Crossover between Conventional Cross-Coupling and Carbene Insertion Reaction Pathways in a Pd Catalyzed C(sp2)-H Insertion

, Authors: Arushi Tyagi, Anubhav Goswami, Garima Jindal
Version undefined posted 09 August 2023
Posted
Aug 09, 2023
10.26434/chemrxiv-2023-pq5g2
 
Category: Catalysis
,
Working Paper
, Title:

Scope and computational insights into enantioselective C–H amination through silver-catalyzed nitrene transfer

, Authors: Emily Schroeder, Yue Fu, Jed Kim, Wentan Liu, Peng Liu, Jennifer Schomaker
Version undefined posted 09 August 2023
Posted
Aug 09, 2023
10.26434/chemrxiv-2023-4xz3w
 
Category: Materials Chemistry
,
Working Paper
, Title:

Preparation of "mycelium pulp" from mushroom fruiting bodies

, Authors: Hiroya Nakauchi, Satomi Tagawa, Yoshihiko Amano
Version undefined posted 09 August 2023
Posted
Aug 09, 2023
10.26434/chemrxiv-2023-8dvg5
 
Category: Polymer Science
,
Working Paper
, Title:

Synthesis of novel polymers with biodegradability from propylene and carbon monoxide

, Authors: Haobo Yuan, Kohei Takahashi, Shinya Hayashi, Miwa Suzuki, Nobuhiro Fujikake, Ken-Ichi Kasuya, Jian Zhou, Shintaro Nakagawa, Naoko Yoshie, Chifeng Li, Kazuya Yamaguchi, Kyoko Nozaki
Version undefined posted 09 August 2023
Posted
Aug 09, 2023
10.26434/chemrxiv-2023-wj0p6
 
Category: Physical Chemistry
,
Working Paper
, Title:

Spontaneous-Symmetry-Breaking Charge Separation Induced by Pseudo-Jahn–Teller Distortion in Organic Photovoltaic Material

, Authors: Takeaki Zaima, Wataru Ota, Naoki Haruta, Motoyuki Uejima, Hideo Ohkita, Tohru Sato
Version undefined posted 09 August 2023
Posted
Aug 09, 2023
10.26434/chemrxiv-2023-tnz5z
 
Category: Materials Chemistry
,
Working Paper
, Title:

The nanoscale ordering of cellulose in a hierarchically structured hybrid material revealed using scanning electron diffraction

, Authors: Mathias Nero, Hasan Ali, Yuanyuan Li, Tom Willhammar
Version undefined posted 09 August 2023
Posted
Aug 09, 2023
10.26434/chemrxiv-2023-g8435
 
Category: Materials Chemistry
,
Working Paper
, Title:

CoPi-modified mesoporous titania photoelectrodes for water splitting: why less is more

, Authors: Priscila Vensaus, Lucas Nahuel Mendioroz, Facundo Carlos Herrera, Mark Patrick Kreuzer, Federico Andres Viva, Galo Juan de Ávila Arturo Soler Illia
Version undefined posted 10 August 2023
Posted
Aug 10, 2023
10.26434/chemrxiv-2023-9fgdt-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Tailored design of a water-based nanoreactor technology for producing processable sub-40 nm 3D COF nanoparticles at atmospheric conditions

, Authors: Andrea Veciana, Gemma Llauradó-Capdevila, Alvaro Mayoral, Ramon Pons, David Rodríguez-San-Miguel, Lukas Hertle, Hao Ye, Minmin Mao, Semih Sevim, Alessandro Sorrenti, Bumjin Jang, Zuobin Wang, Xiang-Zhong Chen, Bradley J. Nelson, Roc Matheu, Carlos Franco, Salvador Pané, Josep Puigmartí-Luis
Version undefined posted 10 August 2023
Posted
Aug 10, 2023
10.26434/chemrxiv-2023-3tg6w
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Strain induced reactivity of cyclic iminoboranes: The (2 + 2) cycloaddition of a 1-H-1,3,2-diazaborepine with ethene

, Authors: Divanshu Gupta, Ralf Einholz, Holger F. Bettinger
Version undefined posted 10 August 2023
Posted
Aug 10, 2023
10.26434/chemrxiv-2023-1h55c
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Characterization of 2,4-dianilinopyrimidines Against Five P. falciparum Kinases PfARK1, PfARK3, PfNEK3, PfPK9 and PfPKB

, Authors: Han Wee Ong, Chandi de Silva, Krisha Avalani, Frank Kwarcinski, Christopher Mansfield, Michael Chirgwin, Anna Truong, Emily Derbyshire, Reena Zutshi, David Drewry
Version undefined posted 10 August 2023
Posted
Aug 10, 2023
10.26434/chemrxiv-2023-1fg86
 
Category: Energy
,
Review
, Title:

Surfactant delivery systems for enhanced oil recovery

, Authors: Kelly C. B. Maia, Agatha Densy dos S. Francisco, Daniel Grasseschi, Regina S. V. Nascimento
Version undefined posted 10 August 2023
Posted
Aug 10, 2023
10.26434/chemrxiv-2023-x1zzj
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Ultrafast Spectroscopy Reveals Slow Water Dynamics in Biocondensates

, Authors: Keegan Lorenz-Ochoa, Carlos Baiz
Version undefined posted 10 August 2023
Posted
Aug 10, 2023
10.26434/chemrxiv-2023-6ml88
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Determination of Ideal Conditions for the Production of Hydroxyl Radicals through Spectroscopy of Ferric Thiocyanate and Methyl Orange

, Authors: Nirbaan Maken
Version undefined posted 10 August 2023
Posted
Aug 10, 2023
10.26434/chemrxiv-2023-8w46q-v3
 
Category: Catalysis
,
Working Paper
, Title:

Electrocatalytic enhancement of CO methanation at the metal-electrolyte interface studied by in situ X-ray photoelectron spectroscopy

, Authors: Christoph Walter Thurner, Leander Haug, Daniel Winkler, Christoph Griesser, Leitner Matthias, Toni Moser, Daniel Werner, Marco Thaler, Lucas Andreas Scheibel, Thomas Götsch, Emilia Carbonio, Julia Kunze-Liebhäuser, Engelbert Portenkirchner, Simon Penner, Bernhard Klötzer
Version undefined posted 10 August 2023
Posted
Aug 10, 2023
10.26434/chemrxiv-2023-hgzbl-v3
 
Category: Polymer Science
,
Working Paper
, Title:

Functionalized electron-rich pyridines as initiators for the epoxy homopolymerization

, Authors: David Edinger, Susanne M. Fischer, Christian Slugovc
Version undefined posted 10 August 2023
Posted
Aug 10, 2023
10.26434/chemrxiv-2023-2lpfc-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Preparation of 3,5-methanobenzo[b]azepines: a novel sp3-rich Quinolone Isostere.

, Authors: Loic Herter, Timothé Perrin, Thomas Fessard, christophe Salome
Version undefined posted 10 August 2023
Posted
Aug 10, 2023
10.26434/chemrxiv-2023-6tv1z-v3
 
Category: Catalysis
,
Working Paper
, Title:

Electrostatic [FeFe]-Hydrogenase–Carbon Nitride Assemblies for Efficient Solar Hydrogen Production

, Authors: Yongpeng Liu, Carolina Pulignani, Sophie Webb, Samuel Cobb, Santiago Rodriguez Jimenez, Dongseok Kim, Ross Milton, Erwin Reisner
Version undefined posted 10 August 2023
Posted
Aug 10, 2023
10.26434/chemrxiv-2023-zksp5
 
Category: Materials Chemistry
,
Working Paper
, Title:

K-ion slides in Prussian Blue Analogues

, Authors: John Cattermull, Nikolaj Roth, Simon Cassidy, Mauro Pasta, Andrew Goodwin
Version undefined posted 10 August 2023
Posted
Aug 10, 2023
10.26434/chemrxiv-2023-gs41m
 
Category: Catalysis
,
Working Paper
, Title:

W-catalyzed Synthesis of N-Aryl-2,3,4,5-tetraarylpyrroles from Diarylacetylenes and Aryl Diazenes: Facile and Modular Access to N-Doped pi-Conjugated Material Precursors

, Authors: Hayato Tsurugi, Takuya Akiyama, Connor Frye, Yuya Kakiuchi, Kazushi Mashima, Ian Tonks
Version undefined posted 10 August 2023
Posted
Aug 10, 2023
10.26434/chemrxiv-2023-x6s5g
 
Category: Organic Chemistry
,
Working Paper
, Title:

Intramolecular electron transfer in multi-redox systems based on cyclic [3]spirobifluorenylene compound

, Authors: Tomoya Imai, Daisuke Sakamaki, Shinobu Aoyagi, Toru Amaya
Version undefined posted 10 August 2023
Posted
Aug 10, 2023
10.26434/chemrxiv-2023-2kdbk-v4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Optimal-Control-Based Cβ Chemical Shift Encoding for Efficient Signal Assignment of Solid Proteins

, Authors: Hajime Tamaki, Yoh Matsuki
Version undefined posted 10 August 2023
Posted
Aug 10, 2023
10.26434/chemrxiv-2023-wm6ps
 
Category: Physical Chemistry
,
Working Paper
, Title:

Lossless photon recording of two-color fluorescence correlation spectroscopy for protein dynamics investigations from nanoseconds to milliseconds

, Authors: Yutaka Sano, Yuji Itoh, Supawich Kamonprasetsuk, Leo Suzuki, Atsuhito Fukasawa, Hiroyuki Oikawa, Satoshi Takahashi
Version undefined posted 10 August 2023
Posted
Aug 10, 2023
10.26434/chemrxiv-2023-g79wm
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photoredox-catalyzed α-Scission vs β-Scission of PR3-OH Radicals: Synthetic Utilizations and Mechanistic Studies

, Authors: ZhenZhen Xie, ZiHao Liao, Yu Zheng, ChuPing Yuan, JianPing Guan, MingZhi Li, KeYi Deng, HaoYue Xiang, Kai Chen, XiaoQing Chen, Hua Yang
Version undefined posted 10 August 2023
Posted
Aug 10, 2023
10.26434/chemrxiv-2023-c645s
 
Category: Materials Science
,
Working Paper
, Title:

Fitting q-Gaussians onto Anatase TiO2 Raman Bands

, Authors: Amelia Carolina Sparavigna
Version undefined posted 11 August 2023
Posted
Aug 11, 2023
10.26434/chemrxiv-2023-11vqb
 
Category: Energy
,
Review
, Title:

A Comprehensive Review of Current and Emerging Binder Technologies for Energy Storage Applications

, Authors: Sooryadas Sudhakaran, T. K Bijoy
Version undefined posted 11 August 2023
Posted
Aug 11, 2023
10.26434/chemrxiv-2023-5h4xk
 
Category: Materials Chemistry
,
Working Paper
, Title:

Predicting Distortion Magnitudes in Prussian Blue Analogues

, Authors: John Cattermull, Mauro Pasta, Andrew Goodwin
Version undefined posted 11 August 2023
Posted
Aug 11, 2023
10.26434/chemrxiv-2023-f34l6
 
Category: Catalysis
,
Working Paper
, Title:

Molecular rhodium complex within N-rich porous polymer macroligand as heterogeneous catalyst for the visible-light driven CO2 photoreduction

, Authors: Rajashree Newar, Ashta C. Ghosh, Remy Rajapaksha, Partha Samanta, Florian M. Wisser, Jerome Canivet
Version undefined posted 11 August 2023
Posted
Aug 11, 2023
10.26434/chemrxiv-2023-3jczj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

phbuilder: a tool for efficiently setting up constant pH molecular dynamics simulations in GROMACS

, Authors: Anton Jansen, Noora Aho, Gerrit Groenhof, Pavel Buslaev, Berk Hess
Version undefined posted 11 August 2023
Posted
Aug 11, 2023
10.26434/chemrxiv-2023-rdhjn
 
Category: Materials Chemistry
,
Working Paper
, Title:

The effect of [n]-helicene length on crystal packing

, Authors: Julia Schmidt, Emma Wolpert, Grace Sparrow, Erin Johnson, Kim Jelfs
Version undefined posted 11 August 2023
Posted
Aug 11, 2023
10.26434/chemrxiv-2023-jpw0c
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predicting solvents with the help of Artificial Intelligence

, Authors: Oliver Tobias Schilter, Carlo Baldassari, Teodoro Laino, Philippe Schwaller
Version undefined posted 11 August 2023
Posted
Aug 11, 2023
10.26434/chemrxiv-2023-hmml5
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Unravelling the Highest Magnetic Anisotropy Among All the nd-Shells in [WCp2]0 Metallocene

, Authors: Sakshi Nain, Aritra Mukhopadhyaya, Md. Ehesan Ali
Version undefined posted 11 August 2023
Posted
Aug 11, 2023
10.26434/chemrxiv-2023-f558j
 
Category: Catalysis
,
Working Paper
, Title:

Enantioselective Synthesis of C-O Axially Chiral Diaryl Ethers via NHC-Catalyzed Atroposelective Desymmetrization

, Authors: A T Biju, Sayan Shee, Sowmya Ranganathappa, Mahesh Gadhave, Romin Gogoi
Version undefined posted 11 August 2023
Posted
Aug 11, 2023
10.26434/chemrxiv-2023-km9t7
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ab Initio Study of Charge Separation Dynamics and Pump–Probe Spectroscopy in the P3HT/PCBM Blend

, Authors: Takatoshi Fujita, Takeo Hoshi
Version undefined posted 11 August 2023
Posted
Aug 11, 2023
10.26434/chemrxiv-2023-773xs-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

An Asymmetric Aromatic Finkelstein Reaction: A Platform for Remote Diarylmethane Desymmetrization

, Authors: Tobias Morack, Tyler Myers, Lucas Karas, Melissa Hardy, Brandon Mercado, Matthew Sigman, Scott Miller
Version undefined posted 11 August 2023
Posted
Aug 11, 2023
10.26434/chemrxiv-2023-c9s4p
 
Category: Organic Chemistry
,
Working Paper
, Title:

Gain of Function Recyclable Photoswitches: Reversible Simultaneous Substitution and Photochromism Generation

, Authors: Max Zitzmann, Matthias Fröhling, Henry Dube
Version undefined posted 11 August 2023
Posted
Aug 11, 2023
10.26434/chemrxiv-2023-xrnp5
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Synthesis of Palladium Nanoparticles by Electrode-Respiring Geobacter sulfurreducens Biofilms

, Authors: Marko Chavez, Magdalene MacLean, Mohamed El-Naggar
Version undefined posted 11 August 2023
Posted
Aug 11, 2023
10.26434/chemrxiv-2023-w5dbg
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Cations Mediate Lithium Polysulfide Adsorption in Metal-Organic Framework Coatings for Lithium-Sulfur Batteries

, Authors: Roberto A. Jarrín, Kevin Bennett, V. Sara Thoi, Brandon C. Bukowski
Version undefined posted 11 August 2023
Posted
Aug 11, 2023
10.26434/chemrxiv-2023-hzzg4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Complexity-Generating Transformations Enabled by Intramolecular Radical Migration: Alkyl–Arylation of Simple Olefins

, Authors: Dylan J. Babcock, Andrew J. Wolfram, Jaxon L. Barney, Santino M. Servagno, Ayush Sharma, Eric D. Nacsa
Version undefined posted 11 August 2023
Posted
Aug 11, 2023
10.26434/chemrxiv-2023-gxqsn-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Solvation Structure and UV-Visible Absorption Spectra of the Nitrate Anion at the Air-Ice Interface by First Principles Molecular Simulations

, Authors: Margaret Berrens, Zekun Chen, Kam Tung Chan, Cort Anastasio, Davide Donadio
Version undefined posted 11 August 2023
Posted
Aug 11, 2023
10.26434/chemrxiv-2023-jnl31
 
Category: Physical Chemistry
,
Working Paper
, Title:

Observation of an emissive intermediate in a liquid singlet fission and triplet fusion system at room temperature

, Authors: Jiale Feng, Parisa Hosseinabadi, Damon de Clercq, Michael Nielsen, Matthew Brett, Shyamal Prasad, Abbas Farahani, Hsiu Li, Samuel Sanders, Jonathon Beves, Ned Ekins-Daukes, Jared Cole, Pall Thordarson, Murad Tayebjee, Timothy Schmidt
Version undefined posted 11 August 2023
Posted
Aug 11, 2023
10.26434/chemrxiv-2023-vn492
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Rapid Formation of Non-canonical Phospholipid Membranes by Chemoselective Amide-forming Ligations with Hydroxylamines

, Authors: Jiyue Chen, Roberto J. Brea, Alessandro Fracassi, Christy J. Cho, Adrian M. Wong, Marta Salvador-Castell, Sunil K. Sinha, Itay Budin, Neal K. Devaraj
Version undefined posted 11 August 2023
Posted
Aug 11, 2023
10.26434/chemrxiv-2023-02t0k
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Discriminating Extra Virgin Olive Oils from Common Edible Oils: Comparable Performance of PLS-DA Models Trained on Low-Field and High-Field 1H NMR Data

, Authors: Thomas Head, Ryland Giebelhaus, Seo Lin Nam, A. Paulina de la Mata, James Harynuk, Paul Shipley
Version undefined posted 14 August 2023
Posted
Aug 14, 2023
10.26434/chemrxiv-2023-kt0sx
 
Category: Materials Science
,
Working Paper
, Title:

Active Learning of Neural Network Potentials for Rare Events

, Authors: Gang Seob Jung, Jong Youl Choi, Sangkeun Lee
Version undefined posted 14 August 2023
Posted
Aug 14, 2023
10.26434/chemrxiv-2023-knn1v
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Experimental design and re-parameterization of the Neue-Kuss model for accurate and precise prediction of isocratic retention factors from gradient measurements in reversed phase liquid chromatography

, Authors: Sarah Rutan, Kathryn Cash, Dwight Stoll II
Version undefined posted 14 August 2023
Posted
Aug 14, 2023
10.26434/chemrxiv-2023-zddh7
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Step-by-step : A microfluidic (PDMS) staircase device for size sorting microparticles down to 25 µm using a 3D-printed mold

, Authors: Aldrik H. Velders, Lisette van Lieshout, Erik A. T. Brienen, Benedict Diederich, vittorio saggiomo
Version undefined posted 14 August 2023
Posted
Aug 14, 2023
10.26434/chemrxiv-2023-fnhkr-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Learning the Language of NMR: Structure Elucidation from NMR spectra using Transformer Models

, Authors: Marvin Alberts, Federico Zipoli, Alain C. Vaucher
Version undefined posted 14 August 2023
Posted
Aug 14, 2023
10.26434/chemrxiv-2023-8wxcz
 
Category: Organic Chemistry
,
Working Paper
, Title:

An energy transfer mediated 4π spirocyclization intercepts the Staudinger β-lactam synthesis

, Authors: Mihai Popescu, Nicholas Parker, Zhuqing Jia, Pearse Solon, Juan Alegre-Requena, Robert Paton, Martin Smith
Version undefined posted 14 August 2023
Posted
Aug 14, 2023
10.26434/chemrxiv-2023-kn7gf
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Fragment-Based NMR Screening of the BPTF PHD Finger Methyl Lysine Reader Leads to the First Small Molecule Inhibitors

, Authors: Caroline Buchholz, Molly Sneddon, Joseph McPherson, Sourav Das, Clifford Gee, Michael Grillo, Sergio Chai, Richard Lee, Taosheng Chen, Dan Harki, Anang Shelat, William Pomerantz
Version undefined posted 14 August 2023
Posted
Aug 14, 2023
10.26434/chemrxiv-2023-8t7wn
 
Category: Materials Science
,
Working Paper
, Title:

Understanding the effects of transition metal intercalation on electronic and electrochemical properties of Ti3C2Tx MXene

, Authors: Shianlin Wee, Xiliang Lian, Evgeniya Vorobyeva, Akhil Tayal, Vladimir Roddatis, Fabio La Mattina, Dario Gomez Vazquez, Netanel Shpigel, Mathieu Salanne, Maria R. Lukatskaya
Version undefined posted 14 August 2023
Posted
Aug 14, 2023
10.26434/chemrxiv-2023-84f91
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Methacrylated Kraft lignin as a double-edged sword: a quantitative analysis of Kraft lignin-containing objects printed by stereolithography

, Authors: Stephen Chmely, Mostafa Rohi Gal, Aditi Arya, Wei-Shu Lin, Gamini Mendis
Version undefined posted 14 August 2023
Posted
Aug 14, 2023
10.26434/chemrxiv-2023-klv3z
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The Nitrile Bis-Thiol Bioconjugation Reaction

, Authors: Mikesh Patel, Nafsika Forte, Charlie Bishop, Michael Porter, Vijay Chudasama, James Baker
Version undefined posted 14 August 2023
Posted
Aug 14, 2023
10.26434/chemrxiv-2023-p73rb
 
Category: Polymer Science
,
Working Paper
, Title:

Direct Arylation Polymerization of Degradable Imine-based Conjugated Polymers

, Authors: Nathan Sung Yuan Hsu, Angela Lin, Azalea Uva, Shine Huang, Helen Tran
Version undefined posted 14 August 2023
Posted
Aug 14, 2023
10.26434/chemrxiv-2023-xdglp
 
Category: Polymer Science
,
Working Paper
, Title:

Conjugated Polymer Process Ontology and Experimental Data Repository for Organic Field-Effect Transistors

, Authors: Aaron Liu, Myeongyeon Lee, Rahul Venkatesh, Jessica Bonsu, Ron Volkovinsky, Carson Meredith, Elsa Reichmanis, Martha Grover
Version undefined posted 14 August 2023
Posted
Aug 14, 2023
10.26434/chemrxiv-2023-9f7qq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

How robust is the ligand binding transition state?

, Authors: Samik Bose, Samuel Lotz, Indrajit Deb, Megan Shuck, Kin Sing Stephen Lee, Alex Dickson
Version undefined posted 14 August 2023
Posted
Aug 14, 2023
10.26434/chemrxiv-2023-n6lk7
 
Category: Energy
,
Working Paper
, Title:

Addressing Global Water Stress using Desalination and Atmospheric Water Harvesting: A Thermodynamic and Technoeconomic Perspective

, Authors: Jordan Kocher, Akanksha Menon
Version undefined posted 14 August 2023
Posted
Aug 14, 2023
10.26434/chemrxiv-2023-vzlb8
 
Category: Organic Chemistry
,
Working Paper
, Title:

Push-Pull and Conventional Nitriles as Halogen Bond Acceptors in their Cocrystals with Iodo-substituted Perfluorobenzenes

, Authors: Yulia Toikka, Rosa Gomila, Antonio Frontera, Yulia Izotova, Vadim Kukushkin, Nadezhda Bokach
Version undefined posted 14 August 2023
Posted
Aug 14, 2023
10.26434/chemrxiv-2023-kgp7h
 
Category: Physical Chemistry
,
Working Paper
, Title:

Electrocatalysis of hydrogen and oxygen electrode reactions in alkaline media by Rh-modified polycrystalline Ni electrode

, Authors: Ljubinka Vasić, Nikola Tričković, Zaharije Bošković, Aleksandar Jovanović, Natalia Skorodumova, Slavko Mentus, Igor Pasti
Version undefined posted 14 August 2023
Posted
Aug 14, 2023
10.26434/chemrxiv-2023-0p036
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accurate quantum chemical reaction energies for lithium-mediated electrolyte decomposition and evaluation of density functional approximations

, Authors: Sibali Debnath, Verena A. Neufeld, Leif D. Jacobson, Benjamin Rudshteyn, John L. Weber, Timothy C. Berkelbach, Richard A. Friesner
Version undefined posted 14 August 2023
Posted
Aug 14, 2023
10.26434/chemrxiv-2023-d4mq1-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Prediction of Absolute Protein-Protein Binding Free Energy by a Super Learner Model

, Authors: Elton Chaves, Emmanuel Mhrous, Manasses Nascimento-Filho, Carlos Cruz, Matheus Ferraz, Roberto Lins
Version undefined posted 14 August 2023
Posted
Aug 14, 2023
10.26434/chemrxiv-2023-zq1nj
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Secondary Ion Mass Spectrometry of Single Giant Unilamellar Vesicles Reveals Compositional Variability

, Authors: Dashiel Grusky, Ahanjit Bhattacharya, Steven Boxer
Version undefined posted 14 August 2023
Posted
Aug 14, 2023
10.26434/chemrxiv-2023-2rn2p
 
Category: Catalysis
,
Working Paper
, Title:

Efficient Cu-catalyzed intramolecular Heck-borylation of unactivated alkenes to boronated indolines

, Authors: Guodu Liu, Lin Fan, Xinlong Yan, Changjiang Li, Yuxue Cao
Version undefined posted 14 August 2023
Posted
Aug 14, 2023
10.26434/chemrxiv-2023-hjzvm
 
Category: Organic Chemistry
,
Working Paper
, Title:

Strain-Release Pentafluorosulfanylation of [1.1.0]Bicyclobutanes: An Entryway to Achiral SF5-Cyclobutanes

, Authors: Yannick Kraemer, Jón Buldt, Alexander Stephens, Wang-Yeuk Kong, Abbey Ragan, Zane Haidar, Ansh Patel, James Fettinger, Dean Tantillo, Cody Pitts
Version undefined posted 14 August 2023
Posted
Aug 14, 2023
10.26434/chemrxiv-2023-dwkhg
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Comment on “Potential Energy Surface of Group 11 Trimers (Cu, Ag, Au): Bond Angle Isomerism in Au3”

, Authors: Alexander Rusakov
Version undefined posted 14 August 2023
Posted
Aug 14, 2023
10.26434/chemrxiv-2023-9p6bh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A larger basis set describes atomization energy core-valence correction better than a higher-order coupled-cluster method

, Authors: Aleksandr Chamkin, Elena Chamkina
Version undefined posted 14 August 2023
Posted
Aug 14, 2023
10.26434/chemrxiv-2023-n7xbt-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Alternative Concept of One-Dimensional Superconductivity – Key Role of Defects Revealed by Quantum Chemical Calculations of Lead Apatite

, Authors: Georgi Vayssilov, Petko Petkov, Hristiyan Aleksandrov
Version undefined posted 14 August 2023
Posted
Aug 14, 2023
10.26434/chemrxiv-2023-g5w6g
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Doubly Tuned Exchange-Correlation Functionals for Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory

, Authors: Konstantin Komarov, Woojin Park, Seunghoon Lee, Miquel Huix-Rotllant, Cheol Ho Choi
Version undefined posted 14 August 2023
Posted
Aug 14, 2023
10.26434/chemrxiv-2023-619nj
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Highly Transparent, Yet Photoluminescent: 2D CdSe/CdS Nanoplatelet-Zeolitic Imidazolate Framework Composites Sensitive to Gas Adsorption

, Authors: Lars F. Klepzig, Nils C. Keppler, Dominik Rudolph, Andreas Schaate, Peter Behrens, Jannika Lauth
Version undefined posted 14 August 2023
Posted
Aug 14, 2023
10.26434/chemrxiv-2023-sx9lr
 
Category: Catalysis
,
Working Paper
, Title:

Site Isolated Rh(II) Metalloradicals Catalyze Olefin Hydrosilylation

, Authors: Zihang Qiu, Hao Deng, Constanze N. Neumann
Version undefined posted 14 August 2023
Posted
Aug 14, 2023
10.26434/chemrxiv-2023-v3zgd
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Understanding the effect of moderate concentration SDS on CO2 hydrates growth in the presence of THF

, Authors: Xinrui Cai, Joshua Worley, Anh Phan, Matteo Salvalaglio, Carolyn Koh, Alberto Striolo
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-1gqxv
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Clusters and anisotropic turbulence of gas-particle flow in fluidized risers studied using the four-way coupled second-order moment method

, Authors: Dan Sun
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2022-bzlvv-v2
 
Category: Energy
,
Working Paper
, Title:

Computational investigation of MAX as intercalation host for rechargeable aluminum-ion battery

, Authors: Lin Wang, Jingyang Wang, Bin Ouyang
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-l672b
 
Category: Catalysis
,
Working Paper
, Title:

Ultra small Pd clusters in FER zeolite alleviate CO poisoning for effective low temperature carbon monoxide oxidation

, Authors: Inhak Song, Iskra Z. Koleva, Hristiyan A. Aleksandrov, Linxiao Chen, Jaeyoung Heo, Dongsheng Li, Yong Wang, Janos Szanyi, Konstantin Khivantsev
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-6cwhw
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Yoked Learning in Molecular Data Science

, Authors: Zhixiong Li, Yan Xiang, Yujing Wen, Daniel Reker
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-80fd7
 
Category: Catalysis
,
Working Paper
, Title:

DFT-guided Development of New Hemilabile (P^N) Ligands for Gold-(I/III) RedOx Catalysis : Application to the Thiotosylation of Aryl Iodides

, Authors: Karim Muratov, Emil Zaripov, Maxim V. Berezovski, Fabien Gagosz
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-s9w9p
 
Category: Materials Science
,
Working Paper
, Title:

Cold-bonded biochar-rich lightweight aggregates for net-zero concrete

, Authors: Mateusz Wyrzykowski, Nikolajs Toropovs, Frank Winnefeld, Pietro Lura
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-wqvkv
 
Category: Physical Chemistry
,
Working Paper
, Title:

Shining light on inverted singlet-triplet emitters

, Authors: Matteo Bedogni, Davide Giavazzi, Francesco Di Maiolo, Anna Painelli
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-kp9mz
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure-based design of a phosphotyrosine-masked covalent ligand targeting the E3 ligase SOCS2

, Authors: Sarath Ramachandran, Nikolai Makukhin, Kevin Haubrich, Manjula Nagala, Beth Forrester, Dylan Lynch, Ryan Casement, Andrea Testa, Elvira Bruno, Rosaria Gitto, Alessio Ciulli
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2022-bvj80-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Hydrogen-Bonded Organic Framework Equipped with a Molecular Nano-Valve

, Authors: Sara Ghazal, Sarah Tabbalat, Felipe Gandara, Ala'a Al-Ghourani, Samah Abusulieh, Mahmoud Abdellatief, Suhair Sunoqrot, Kyle Cordova
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-lz4k6
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Phenolic Substitution in Fidaxomicin: A Semisynthetic Approach to Antibiotic Activity Across Species

, Authors: Erik Jung, Anastassia Kraimps, Silvia Dittmann, Tizian Griesser, Jordan Costafrolaz, Yves Mattenberger, Simon Jurt, Patrick H. Viollier, Peter Sander, Susanne Sievers, Karl Gademann
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-xl6xb
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Design and synthesis of bioreductive prodrugs of class I histone deacetylase inhibitors and their biological evaluation in virally transfected acute myeloid leukemia cells

, Authors: Wolfgang Sippl, Mohamed Abdelsalam, Mariia Zmyslia, Karin Schmidtkunz, Anita Vecchio, Sebastian Hilscher, Hany S. Ibrahim, Mike Schutkowski, Manfred Jung, Claudia Jessen-Trefzer
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-hrxsl
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

An Artificial Intelligence Platform for Automated PFAS Subgroup Classification: A Discovery Tool for PFAS Screening

, Authors: An Su, Yingying Cheng, Chengwei Zhang, Yun-Fang Yang, Yuan-Bin She, Krishna Rajan
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-4m96k
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Green hydrogen production: Process design and capacity expansion integrating economic and operational autonomy objectives

, Authors: Andrés I. Cárdenas, Felipe Díaz-Alvarado, Ana I. Torres
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-vdjzr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Assessment of DLPNO-MP2 Approximations in Double-Hybrid DFT

, Authors: Hagen Neugebauer, Peter Pinski, Stefan Grimme, Frank Neese, Markus Bursch
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-31b3x
 
Category: Physical Chemistry
,
Review
, Title:

Chemical Kinetics in Microdroplets

, Authors: Kevin Wilson, Alexander Prophet
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-ff8dr
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Electrochemical Generation of High-Valent Oxo-Manganese Complexes Featuring an Anionic N5 Ligand and Their Role in O―O Bond Formation

, Authors: Sachidulal Biswas, Srijan Narayan Chowdhury, Panjo Lepcha, Subhankar Sutradhar, Abhishek Das, Tapan Kanti Paine, Satadal Paul, Achintesh N Biswas
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-09wzk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective synthesis of anhydrogukulenin A C2-acetate

, Authors: Josh Combs, Timothy Wright, Lei Chen, Ryan Holmes, Bo Qin, Joonseok Oh, Jason Crawford, Seth Herzon
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-8dj1k
 
Category: Organic Chemistry
,
Working Paper
, Title:

Deprotonation of arenes with weak base: assessing and expanding the functional group compatibility of aryne chemistry

, Authors: Bryan Metze, Riley Roberts, Aleksandra Nilova, David Stuart
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-bwkcd
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Data Efficient and Stability Indicated Sampling for Developing Reactive Machine Learning Potential to Achieve Ultra-long Simulation in Lithium Metal Batteries

, Authors: Longkun Xu, Wei Shao, Haishun Jin, Qiang Wang
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-4x3gr-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Valkyrie Probes: A Novel Class of Enzyme-Activatable Photosensitizers based on Sulfur- and Seleno-Rosamines with Pyridinium Unit

, Authors: Vivian LIORET, Kévin RENAULT, Olivier MAURY, Anthony ROMIEU
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-xr1b4-v2
 
Category: Analytical Chemistry
,
Review
, Title:

Critical assessment of the chemical space covered by LC-HRMS non-targeted analysis

, Authors: Tobias Hulleman, Viktoriia Turkina, Jake W. O’Brien, Aleksandra Chojnacka, Kevin V. Thomas, Saer Samanipour
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-5x55c-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Modulated Zirconia nanotube for controlled drug release

, Authors: Gabriel Onyenso, Swathi Naidu Vakamulla Raghu, Patrick Hartwich, Manuela Killian
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-jprw9
 
Category: Materials Chemistry
,
Working Paper
, Title:

Impact of Spacer Cation on the Properties of Two-Dimensional Monolayer Hybrid Halide Perovskites

, Authors: Chenchen Li, Xian Chen, Tan Jin, Tianmin Wu, Jun Chen, Wei Zhuang
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-sg556
 
Category: Materials Chemistry
,
Working Paper
, Title:

Simple local environment descriptors for accurate prediction of hydrogen absorption and migration in metal alloys

, Authors: Vladislav Korostelev, James Wagner, Konstantin Klyukin
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-x6466
 
Category: Materials Chemistry
,
Working Paper
, Title:

Silver-Based Supramolecular Hydrogel for the Development of Smartphone-Enabled Alkaline Phosphatase Sensor

, Authors: Smarak Islam Chaudhury, Sourav Das, Preeti Bhatt, Bhaskar Sen, Subinoy Rana
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-w81js
 
Category: Physical Chemistry
,
Working Paper
, Title:

Finite-Size Effects in Simulations of Chemical Reactions

, Authors: Pascal Hebbeker, Pablo Blanco, Filip Uhlík, Peter Kosovan
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-n2g58
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Mingling Light, Oxygen, and Organometallics to Form Cobalt-Carbon Bonds in the Confines of a Metal-Organic Nanocage

, Authors: Daniel A. Rothschild, Aaron Tran, Mark C. Lipke
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-s7fqx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Unraveling the Bürgi-Dunitz Angle with Precision: The Power of a Two-Dimensional Energy Decomposition Analysis

, Authors: Israel Fernández, F. Matthias Bickelhaupt, Dennis Svatunek
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-21f9b
 
Category: Organic Chemistry
,
Working Paper
, Title:

Kinetics of N2 Release from Diazo Compounds: A Combined Machine Learning-Density Functional Theory Study

, Authors: Kaveh Farshadfar, Arsalan Hashemi, Reza Khakpour, Kari Laasonen
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-h67fz
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Adsorption of Copper by Naturally and Artificially Aged Microplastics and Subsequent Release in Simulated Gastrointestinal Fluid

, Authors: Lu Zhou, Thibault Masset, Florian Breider
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-908pb
 
Category: Materials Science
,
Working Paper
, Title:

Water sensitivity of heteroepitaxial Cu-MOF films: dissolution and recrystallization of 3D-oriented MOF superstructures

, Authors: Lea A. Brandner, Mercedes Linares-Moreau, Heinz Amenitsch, Simone Dal Zilio, Christian Doonan, Paolo Falcaro
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-x4mzr
 
Category: Materials Science
,
Working Paper
, Title:

Nanostructuring and stabilization of metastable rock-salt ZnO: Impact of high-pressure media and compression geometry

, Authors: Petr S. Sokolov, Alexandre Courac, Vladimir L. Solozhenko
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-zp6vq
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis, Characterization, and Single-Crystal X-ray Structures of d0 Refractory Metal Compounds as Precursors for the Single-Source Chemical Vapor Deposition of Metal Nitrides

, Authors: Kieran Lawford, Michael Land, Eden Goodwin, Katherine Robertson, Seán Barry
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-sq846
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Model selection using replica averaging with Bayesian inference of conformational populations

, Authors: Robert M. Raddi, Tim Marshall, Yunhui Ge, Vincent Voelz
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-396mm
 
Category: Nanoscience
,
Working Paper
, Title:

Real-time monitoring of cell adhesion on to a soft substrate by a graphene impedance biosensor

, Authors: Victoria Guglielmotti, Emil Fuhry, Tilmann J Neubert, Michel Kuhl, Diego Pallarola, Kannan Balasubramanian
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-6f0d9
 
Category: Catalysis
,
Working Paper
, Title:

Direct Decarboxylation of Trifluoroacetates Enabled by Iron Photocatalysis

, Authors: Sara Fernandez-Garcia, Veronika O. Chantzakou, Francisco Julia-Hernandez
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-j1bwd
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structural patterns enhancing the antibacterial activity of metallacarborane-based antibiotics

, Authors: Jakub Cebula, Krzysztof Fink, Waldemar Goldeman, Bożena Szermer-Olearnik, Anna Nasulewicz-Goldeman, Mateusz Psurski, Monika Cuprych, Anna Kędziora, Bartłomiej Dudek, Gabriela Bugla-Płoskońska, Monika Chaszczewska-Markowska, Michalina Gos, Paweł Migdał, Tomasz M. Goszczyński
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2022-t2g39-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Sulfanilamide Synthesis with a Modern Silyl-Sulfinylamine Willis Reagent

, Authors: Sonny Young
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-xp92p
 
Category: Materials Chemistry
,
Working Paper
, Title:

Navigating the Potential Energy Surface of CdSe Magic-Sized Clusters: Synthesis and Interconversion of Atomically Precise Nanocrystal Polymorphs

, Authors: Hunter Ripberger, Kyle Schnitzenbaumer, Lily Nguyen, Dylan Ladd, Kelsey Levine, Damara Dayton, Michael Toney, Brandi Cossairt
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-jzwm3
 
Category: Energy
,
Working Paper
, Title:

Interplay between Growth Mechanism, Materials Chemistry, and Band Gap Characteristics in Sputtered Thin Films of Chalcogenide Perovskite BaZrS3

, Authors: Soham Mukherjee, Stefania Riva, Corrado Comparotto, Fredrik O. L. Johansson, Gabriel J. Man, Dibya Phuyal, Konstantin Simonov, Justus Just, Konstantin Klementiev, Sergei Butorin, Jonathan Scragg, Håkan Rensmo
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-s6wvk
 
Category: Catalysis
,
Working Paper
, Title:

Regioselective Fluoroalkylarylation of Enamides Enabled by an Iron-Catalyzed Multicomponent Radical Cross-Coupling Strategy

, Authors: Ángel Rentería-Gómez, Macayla Guerrero, Mireya Ramirez-Lopez, osvaldo gutierrez
Version undefined posted 16 August 2023
Posted
Aug 16, 2023
10.26434/chemrxiv-2023-vtc6f
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

On the Nonexistence of “InNCN” as an Indium Cyanamide for Industrial-Grade CO2 Electroreduction to Formic Acid

, Authors: Richard Dronskowski
Version undefined posted 17 August 2023
Posted
Aug 17, 2023
10.26434/chemrxiv-2023-0k7rg
 
Category: Catalysis
,
Working Paper
, Title:

A water-promoted Mars-van-Krevelen reaction dominates low-temperature CO oxidation over Au-Fe2O3, but not over Au-TiO2

, Authors: Alexander Holm, Bernadette Davies, Sara Boscolo Bibi, Felix Santiago Moncada Arias, Joakim Halldin-Stenlid, Laurynas Paskevicius, Vincent Claman, Adam Slabon, Cheuk-Wai Tai, Egon Campos dos-Santos, Sergey Koroidov
Version undefined posted 17 August 2023
Posted
Aug 17, 2023
10.26434/chemrxiv-2023-rg3rn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Porphene and Porphite as Porphyrin Analogs of Graphene and Graphite

, Authors: Thomas F. Magnera, Paul I. Dron, Jared P. Bozzone, Milena Jovanovic, Igor Roncevic, Edward Tortorici, Wei Bu, Elisa M. Miller, Charles Rogers, Josef Michl
Version undefined posted 17 August 2023
Posted
Aug 17, 2023
10.26434/chemrxiv-2022-t84kd-v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Spectroscopic, Electrochemical, and Kinetic Trends in Fe(III)–Thiolate Disproportionation Near Physiological pH

, Authors: Levi A. Ekanger, Ruhi K. Shah, Matthew E. Porowski, Zach Ziolkowski, Alana Calello
Version undefined posted 17 August 2023
Posted
Aug 17, 2023
10.26434/chemrxiv-2022-drd47-v4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Construction of Si-Stereogenic Silanols via Enantioselective Pd-Catalyzed C–H Alkenylation

, Authors: Jia-Hui Zhao, Jian-Ye Zou, Sheng-Ye Zhang, Yichen Wu, Peng Wang
Version undefined posted 17 August 2023
Posted
Aug 17, 2023
10.26434/chemrxiv-2023-57wf2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Toward Benchmark-quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts - A Comparison of CCSD(T) and ph-AFQMC

, Authors: Hagen Neugebauer, Hung T. Vuong, John L. Weber, Richard A. Friesner, James Shee, Andreas Hansen
Version undefined posted 17 August 2023
Posted
Aug 17, 2023
10.26434/chemrxiv-2023-jnt7m-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Affine deformation and self-assembly alignment in hydrogel nanocomposites

, Authors: Suellen Pereira Espíndola, Ben Norder, Kaspar M. B. Jansen, Jure Zlopasa, Stephen J. Picken
Version undefined posted 17 August 2023
Posted
Aug 17, 2023
10.26434/chemrxiv-2023-99lv2-v2
 
Category: Catalysis
,
Working Paper
, Title:

In Crystallo Reactions with an Engineered Cytochrome P450 Peroxygenase

, Authors: Joel Lee, John Bruning, Stephen Bell
Version undefined posted 17 August 2023
Posted
Aug 17, 2023
10.26434/chemrxiv-2023-xmhzg
 
Category: Materials Chemistry
,
Working Paper
, Title:

Using Photoluminescence Color Change in Cesium Lead Iodide Nanoparticles to Monitor the Kinetics of an External Organohalide Chemical Reaction by Halide Exchange

, Authors: Tennyson L. Doane, Kevin J. Cruz-Lopez, Tsung-Hsing Chiang, Mathew M. Maye
Version undefined posted 17 August 2023
Posted
Aug 17, 2023
10.26434/chemrxiv-2021-dm90f-v5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Crystallographic evidence for global aromaticity in the di-anion and tetra-anion of a cyclophane hydrocarbon

, Authors: Wojciech Stawski, Yikun Zhu, Zheng Wei, Marina Petrukhina, Harry Anderson
Version undefined posted 17 August 2023
Posted
Aug 17, 2023
10.26434/chemrxiv-2023-qh6p6
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Iodide Ozonolysis at the Surface of Aqueous Microdroplets

, Authors: Alexander Prophet, Kritanjan Polley, Gary Van Berkel, David Limmer, Kevin Wilson
Version undefined posted 17 August 2023
Posted
Aug 17, 2023
10.26434/chemrxiv-2023-74vpv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Growing strings in a chemical reaction space for searching retrosynthesis pathways

, Authors: Federico Zipoli, Carlo Baldassari, Matteo Manica, Jannis Born, Teodoro Laino
Version undefined posted 17 August 2023
Posted
Aug 17, 2023
10.26434/chemrxiv-2023-rmkwg
 
Category: Catalysis
,
Working Paper
, Title:

A Visible Light Driven Direct synthesis of Industrially Relevant Glutaric Acid Diesters from Aldehydes

, Authors: Anindita Bhowmick, Abhijit Chatterjee, Sidharth S. Pathak, Dr. Ramakrishna G. Bhat
Version undefined posted 17 August 2023
Posted
Aug 17, 2023
10.26434/chemrxiv-2023-05hdm-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Site-directed Conjugation of Single-Stranded DNA to Affinity Proteins: Quantifying the Importance of Conjugation Strategy

, Authors: Andres Rocha Tapia, Fabrice Abgottspon, Johan Nilvebrant, Per-Åke Nygren, Sarah Duclos Ivetich, Andres Javier Bello Hernandez, Ioanna A. Thanasi, Peter A. Szijj, Ghali Sekkat, François M. Cuenot, Vijay Chudasama, Nicola Aceto, Andrew deMello, Daniel Richards
Version undefined posted 17 August 2023
Posted
Aug 17, 2023
10.26434/chemrxiv-2023-hxx06-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Modular Total Synthesis of the 5/5-Spirocyclic Spiroindimicins

, Authors: Ankush Banerjee, Tiffany Brisco, Sneha Ray, Arani Datta, Xiaoyu Zhang, Zhen Zhang, Alexander Busse, Hanspeter Niederstrasser, Krissty Sumida, Bruce Posner, Dawn Wetzel, Margaret Phillips, Myles Smith
Version undefined posted 17 August 2023
Posted
Aug 17, 2023
10.26434/chemrxiv-2023-zcrr5
 
Category: Energy
,
Working Paper
, Title:

Enabling Long-term Cycling Stability of Na3V2(PO4)3/C vs. Hard Carbon Full-cells

, Authors: Pirmin Stüble, Cedric Müller, Julian Klemens, Philip Scharfer, Wilhelm Schabel, Marcel Häringer, Joachim R. Binder, Andreas Hofmann, Anna Smith
Version undefined posted 17 August 2023
Posted
Aug 17, 2023
10.26434/chemrxiv-2023-jf6mq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predicting nearest neighbor free energies of modified RNA with LIE: Results for pseudouridine and N1-methylpseudouridine within RNA duplexes

, Authors: Nivedita Dutta, Joanna Sarzynska, Indrajit Deb, Ansuman Lahiri
Version undefined posted 17 August 2023
Posted
Aug 17, 2023
10.26434/chemrxiv-2023-zblrz-v5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Deep Generative Design of Porous Organic Cages via a Variational Autoencoder

, Authors: Jiajun Zhou, Austin Mroz, Kim Jelfs
Version undefined posted 17 August 2023
Posted
Aug 17, 2023
10.26434/chemrxiv-2023-ggnz0
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Crystalline Doubly Oxidized Carbene

, Authors: Ying Kai Loh, Mohand Melaimi, Milan Gembicky, Dominik Munz, Guy Bertrand
Version undefined posted 17 August 2023
Posted
Aug 17, 2023
10.26434/chemrxiv-2023-zwbg3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Relating the Phase in Vibrational Sum Frequency Spectroscopy and Second Harmonic Generation with the Maximum Entropy Method

, Authors: Shyam Parshotam, Benjamin Rehl, Alex Brown, Julianne M. Gibbs
Version undefined posted 17 August 2023
Posted
Aug 17, 2023
10.26434/chemrxiv-2023-d18z4
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Accelerating Nano-XANES Imaging via Feature Selection

, Authors: Samantha Tetef, Ajith Pattammattel, Yong Chu, Maria Chan, Gerald Seidler
Version undefined posted 17 August 2023
Posted
Aug 17, 2023
10.26434/chemrxiv-2023-cr7p9
 
Category: Organic Chemistry
,
Working Paper
, Title:

C–H Alkylation of Cubanes via Polar Effect-Assisted Photocatalytic Generation of Cubyl Radicals

, Authors: Shota Nagasawa, Masaki Hosaka, Yoshiharu Iwabuchi
Version undefined posted 17 August 2023
Posted
Aug 17, 2023
10.26434/chemrxiv-2023-s8fkr
 
Category: Nanoscience
,
Working Paper
, Title:

In situ Observation of Nanoparticle Photocharging: Gold Nanorods as Photochemical Capacitors

, Authors: Felix Stete, Wouter Koopman, Matias Bargheer
Version undefined posted 17 August 2023
Posted
Aug 17, 2023
10.26434/chemrxiv-2023-v4824-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Development of a General Organophosphorus Radical Trap: Deoxyphosphonylation of Alcohols

, Authors: Noah B. Bissonnette, Niels Bisballe, Andrew V. Tran, James A. Rossi-Ashton, David W. C. MacMillan
Version undefined posted 17 August 2023
Posted
Aug 17, 2023
10.26434/chemrxiv-2023-65m0v
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Balance between physical interpretability and energetic predictability in widely used dispersion-corrected density functionals

, Authors: Saswata Dasgupta, Etienne Palos, Yuanhui Pan, Francesco Paesani
Version undefined posted 17 August 2023
Posted
Aug 17, 2023
10.26434/chemrxiv-2023-nc64t
 
Category: Catalysis
,
Working Paper
, Title:

Metal support interaction governs the dry reforming activity in a modified sol-gel prepared CeO2 supported high entropy CoCuFeMnNi catalyst

, Authors: Sudhanshu Sharma, Bhanu Pratap Singh Gangwar, Rahul Mitra, Arko Paruic, Pooja Gakhad, Pradeep Kumar Yadav, Abhishek Kumar Singh, Chandra Sekhar Tiwary, Krishanu Biswas
Version undefined posted 17 August 2023
Posted
Aug 17, 2023
10.26434/chemrxiv-2023-q51ht
 
Category: Polymer Science
,
Working Paper
, Title:

Molecular Plastics Programming: Squaramide as a Building Block

, Authors: Tielei Li, Baochen Wang, Benfa Chu, Jin Zhu
Version undefined posted 17 August 2023
Posted
Aug 17, 2023
10.26434/chemrxiv-2023-wcr6n
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Negative result: Application of Raman spectroscopy to the forensic analysis of an arid, sandy, soil

, Authors: Talia Newland, Kari Pitts, Simon Lewis
Version undefined posted 17 August 2023
Posted
Aug 17, 2023
10.26434/chemrxiv-2023-1rvq5
 
Category: Catalysis
,
Working Paper
, Title:

ReaLigands: A Ligand Library Cultivated from Experiment and Intended for Molecular Computational Catalyst Design

, Authors: Daniel Ess, Shusen Chen, Zack Meyer, Brendan Jensen, Alex Kraus, Allison Lambert
Version undefined posted 18 August 2023
Posted
Aug 18, 2023
10.26434/chemrxiv-2023-ngqd8
 
Category: Catalysis
,
Working Paper
, Title:

Cu-OFF/ERI zeolite: Intergrowth structure synergistically boosting NH3-SCR performance

, Authors: Jinfeng Han, Junyan Li, Wenru Zhao, Lin Li, Mengyang Chen, Xin Ge, Sen Wang, Qingling Liu, Donghai Mei, Jihong Yu
Version undefined posted 18 August 2023
Posted
Aug 18, 2023
10.26434/chemrxiv-2023-clnp1-v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Vinylic C–H Activation of Styrenes by an Iron–Aluminum Complex

, Authors: NIkolaus Gorgas, Benedek Stadler, Andrew White, Mark Crimmin
Version undefined posted 18 August 2023
Posted
Aug 18, 2023
10.26434/chemrxiv-2023-57hwb
 
Category: Physical Chemistry
,
Working Paper
, Title:

The Prominent Role of Charge Transfer in the Spectral Tuning of Photosynthetic Light-Harvesting I Complex

, Authors: Kazuhiro J. Fujimoto, Rio Tsuji, Zheng-Yu Wang-Otomo, Takeshi Yanai
Version undefined posted 18 August 2023
Posted
Aug 18, 2023
10.26434/chemrxiv-2023-1n77x
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

pHbot: Self-Driven Robot for pH Adjustment of Viscous Formulations via Physics-informed-ML

, Authors: Aniket Chitre, Jayce Cheng, Sarfaraz Ahmed, Robert Querimit, Kedar Hippalgaonkar, Alexei Lapkin
Version undefined posted 18 August 2023
Posted
Aug 18, 2023
10.26434/chemrxiv-2023-c46mv
 
Category: Polymer Science
,
Review
, Title:

Pure Hydrolysis of Polyamides: A Comparative Study

, Authors: Mathis Mortensen Brette, Allan Hjarbæk Holm, Aleksey D. Drozdov, Jesper De Claville Christiansen
Version undefined posted 18 August 2023
Posted
Aug 18, 2023
10.26434/chemrxiv-2023-96k5d
 
Category: Organic Chemistry
,
Working Paper
, Title:

Bottom-up Atomistic Descriptions of Top-Down Macroscopic Measurements: Computational Benchmarks for Hammett Electronic Parameters

, Authors: Guilian Luchini, Robert Paton
Version undefined posted 18 August 2023
Posted
Aug 18, 2023
10.26434/chemrxiv-2023-n8jsm-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

A new approach to elucidate lignin structure-properties-performance correlation

, Authors: Daryna Diment, Oleg Tkachenko, Philipp Schlee, Nadine Kohlhuber, Antje Potthast, Tetyana Budnyak, Davide RIGO, Mikhail Balakshin
Version undefined posted 18 August 2023
Posted
Aug 18, 2023
10.26434/chemrxiv-2023-d90bk
 
Category: Catalysis
,
Working Paper
, Title:

Sulfurous Zeosils for Dehydra-Decyclization of Tetrahydrofuran to Renewable Butadiene

, Authors: Raisa Carmen Andeme Ela, Jorge Barroso, Gaurav Kumar, Kaivalya Gawande, Manish Shetty, Xinyu Li, Wei Fan, Bess Vlaisavljevich, Paul Dauenhauer
Version undefined posted 18 August 2023
Posted
Aug 18, 2023
10.26434/chemrxiv-2023-7cg7h-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

An assessment of stoichiometric autocatalysis across element groups

, Authors: Zhen Peng, Zachary Adam, Albert Fahrenbach, Betül Kaçar
Version undefined posted 18 August 2023
Posted
Aug 18, 2023
10.26434/chemrxiv-2023-zhktd-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An Atlas of the base inter-RNA stacks involved in bacterial translation

, Authors: Zakir Ali, Teagan Kukhta, John Trant, Purshotam Sharma
Version undefined posted 18 August 2023
Posted
Aug 18, 2023
10.26434/chemrxiv-2023-d3ksb
 
Category: Catalysis
,
Working Paper
, Title:

Harnessing Transaminases to Construct Azacyclic Non-Canonical Amino Acids

, Authors: Tsung-Han Chao, Xiangyu Wu, Yu Fu, Licheng Yang, Hans Renata
Version undefined posted 18 August 2023
Posted
Aug 18, 2023
10.26434/chemrxiv-2023-21rp0
 
Category: Energy
,
Working Paper
, Title:

Ultra-high Dielectric Strength and Capacitive Energy Density of Thin Entangled Glassy Polymer Films

, Authors: Maninderjeet Singh, Roushanak Nejat, Jack Douglas, Alamgir Karim
Version undefined posted 18 August 2023
Posted
Aug 18, 2023
10.26434/chemrxiv-2023-x014j
 
Category: Organic Chemistry
,
Working Paper
, Title:

Visible light sensitive photoliquefiable arylazoisoxazoles for the molecular solar thermal energy storage under solvent-free conditions at room temperature and lower temperatures

, Authors: Anirban Dolai, Supriya Bhunia, Kalipada Manna, Satyajit Bera, Majid Box, Kallol Bhattacharya, Ritabrata Saha, Subhasish Sarkar, Subhas Samanta
Version undefined posted 18 August 2023
Posted
Aug 18, 2023
10.26434/chemrxiv-2023-xzn0b
 
Category: Earth, Space, and Environmental Chemistry
,
Review
, Title:

Beyond Conventional DFT: Advanced Quantum Dynamical Methods for Understanding Degradation of Per- and Polyfluoroalkyl Substances (PFAS)

, Authors: Sohag Biswas, Bryan Wong
Version undefined posted 18 August 2023
Posted
Aug 18, 2023
10.26434/chemrxiv-2023-h52dq
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stereospecific single step cyclization to give belt-functionalized pillar[6]arenes

, Authors: Zeke Coady, Jordan Smith, Katie Wilson, Nicholas White
Version undefined posted 18 August 2023
Posted
Aug 18, 2023
10.26434/chemrxiv-2023-3h56n
 
Category: Catalysis
,
Working Paper
, Title:

Searching for the Rules of Electrochemical Nitrogen Fixation

, Authors: Romain Tort, Alexander Bagger, Olivia Westhead, Yasuyuki Kondo, Artem Khobnya, Anna Winiwarter, Bethan J. V. Davies, Aron Walsh, Mary P. Ryan, Maria-Magdalena Titirici, Ifan E. L. Stephens
Version undefined posted 18 August 2023
Posted
Aug 18, 2023
10.26434/chemrxiv-2023-zwcw4-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

When is a bond broken? The polarizability perspective.

, Authors: Diptarka Hait, Martin Head-Gordon
Version undefined posted 18 August 2023
Posted
Aug 18, 2023
10.26434/chemrxiv-2023-64h1m
 
Category: Physical Chemistry
,
Working Paper
, Title:

Mechanically-Sensitive Fluorochromism by Molecular Domino Transformation in a Schiff Base Crystal

, Authors: Toshiyuki Sasaki, Takanori Nakane, Akihiro Kawamoto, Yakai Zhao, Yushi Fujimoto, Tomohiro Nishizawa, Fuyuki Ito, Upadrasta Ramamurty, Ranjit Thakuria, Genji Kurisu
Version undefined posted 18 August 2023
Posted
Aug 18, 2023
10.26434/chemrxiv-2023-kbltp
 
Category: Organic Chemistry
,
Working Paper
, Title:

Dual-Locked Macrocyclic “Turn-On” Drug for Selective and Traceless Release in Cancer Cells

, Authors: Dominik Schauenburg, Léa N. C. Rochet, Bingjie Gao, Darijan Schüler, Jaime A.S. Coelho, David Y.W. Ng, Vijay Chudasama, Seah Ling Kuan, Tanja Weil
Version undefined posted 18 August 2023
Posted
Aug 18, 2023
10.26434/chemrxiv-2023-8nlsb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Trends of Pd3Au(111) alloy surface segregation in oxygen, carbon, and nitrogen environments

, Authors: Olga V. Vinogradova, Karsten Reuter, Vanessa Jane Bukas
Version undefined posted 18 August 2023
Posted
Aug 18, 2023
10.26434/chemrxiv-2023-j7f91
 
Category: Materials Chemistry
,
Working Paper
, Title:

Synthesis of organic cathode materials with pyrazine and catechol motifs for rechargeable lithium and zinc batteries

, Authors: Svit Menart, Klemen Pirnat, Andraž Krajnc, Francisco Ruiz-Zepeda, David Pahovnik, John Fredy Vélez Santa, Robert Dominko
Version undefined posted 18 August 2023
Posted
Aug 18, 2023
10.26434/chemrxiv-2023-4t51s
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Quantification of Residual Water in Pharmaceutical Frozen Solutions via 1H Solid-state NMR

, Authors: Yong Du, Yongchao Su
Version undefined posted 21 August 2023
Posted
Aug 21, 2023
10.26434/chemrxiv-2023-mmxqx
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Analysis of Metabolites in Human Gut: Illuminating the Design of Gut-Targeted Drugs

, Authors: Alberto Gil-Pichardo, Andrés Sánchez-Ruiz, Gonzalo Colmenarejo
Version undefined posted 21 August 2023
Posted
Aug 21, 2023
10.26434/chemrxiv-2023-2ndlx-v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Multi-Stage Condensation Pathway Minimizes Hysteresis in Water Harvesting with Large-Pore Metal-Organic Frameworks

, Authors: Alberto Zaragoza, Matias Factorovich, Valeria Molinero
Version undefined posted 21 August 2023
Posted
Aug 21, 2023
10.26434/chemrxiv-2022-06264-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Organometallic Bridge Diversification of Bicyclo[1.1.1]pentanes

, Authors: Joseph Anderson, Darren Poole, Gemma Cook, John Murphy, Nicholas Measom
Version undefined posted 21 August 2023
Posted
Aug 21, 2023
10.26434/chemrxiv-2023-7gzrs
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Representing structures of the multiple conformational states of proteins

, Authors: Theresa Ramelot, Roberto Tejero, Gaetano Montelione
Version undefined posted 21 August 2023
Posted
Aug 21, 2023
10.26434/chemrxiv-2023-wc3mx-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Enhancing Gas Separation Selectivity Prediction through Novel Descriptors

, Authors: Emmanuel Ren, François-Xavier Coudert
Version undefined posted 21 August 2023
Posted
Aug 21, 2023
10.26434/chemrxiv-2023-q841f-v3
 
Category: Catalysis
,
Working Paper
, Title:

Iron-Catalyzed Enantioselective Multicomponent Cross-Couplings of alpha-Boryl Radicals

, Authors: Cassandra Youshaw, Ming-Hsiu Yang, Gogoi Achyut, Angel Rentería-Gómez, Lei Liu, Lukas Morehead, Osvaldo Gutierrez
Version undefined posted 21 August 2023
Posted
Aug 21, 2023
10.26434/chemrxiv-2023-m3fv4-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ligand-Enabled Palladium(II)-Catalyzed γ-C(sp3)−H Arylation of Primary Aliphatic Amines

, Authors: Chen-Hui Yuan, Lei Jiao
Version undefined posted 21 August 2023
Posted
Aug 21, 2023
10.26434/chemrxiv-2023-dzrp1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Probing the dynamic landscape of peptides in membrane mimics by synergized NMR experiments and MD simulations

, Authors: Ricky Nencini, Morgan Regnier, Sofia Backlund, Efstathia Mantzari, Cory Dunn, Samuli Ollila
Version undefined posted 21 August 2023
Posted
Aug 21, 2023
10.26434/chemrxiv-2023-684br
 
Category: Materials Chemistry
,
Review
, Title:

In Pursuit of the Exceptional: Research Directions for Machine Learning in Chemical and Materials Science

, Authors: Joshua Schrier, Alexander Norquist, Tonio Buonassisi, Jakoah Brgoch
Version undefined posted 21 August 2023
Posted
Aug 21, 2023
10.26434/chemrxiv-2023-x23s9-v2
 
Category: Energy
,
Working Paper
, Title:

Probing degradation in lithium-ion batteries with on-chip electrochemistry-mass spectrometry

, Authors: Daisy Thornton, Bethan Davies, Soren Scott, Ainara Aguadero, Mary Ryan, Ifan Stephens
Version undefined posted 21 August 2023
Posted
Aug 21, 2023
10.26434/chemrxiv-2023-sxxx1
 
Category: Physical Chemistry
,
Working Paper
, Title:

RotGT-2023: A Benchmark Data Set of Rotational g Tensors

, Authors: Yury Vishnevskiy
Version undefined posted 21 August 2023
Posted
Aug 21, 2023
10.26434/chemrxiv-2023-z965q
 
Category: Catalysis
,
Working Paper
, Title:

Diphosphine Ligand-Enabled Ni-Catalyzed Chelate-Assisted Inner-Selective Migratory Hydroarylation of Alkenes

, Authors: Hua-Dong He, Ravi Chitrakar, Zhi-Wei Cao, Dao-Ming Wang, Peng-Gang Zhao, Yichen Wu, Yuan-Qing Xu, Zhong-Yan Cao, Peng Wang
Version undefined posted 21 August 2023
Posted
Aug 21, 2023
10.26434/chemrxiv-2023-rq8c6
 
Category: Nanoscience
,
Working Paper
, Title:

SAXS/PCS study on the mesoscopic structure of lipid nanoparticle (LNP) formulations for mRNA drug delivery: Comirnaty and drug-free LNP dispersions

, Authors: Tobias Unruh, Klaus Götz, Carola Vogel, Erik Fröhlich, Andreas Scheurer
Version undefined posted 21 August 2023
Posted
Aug 21, 2023
10.26434/chemrxiv-2023-v2t4f
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

WS2 fullerene/plate nanofibers: the tunable crossroad between dimensionalities

, Authors: Vojtech Kundrat, Zdenek Kral, Iddo Pinkas, Jiri Pinkas, Lena Yadgarov
Version undefined posted 21 August 2023
Posted
Aug 21, 2023
10.26434/chemrxiv-2023-lrzdw
 
Category: Organic Chemistry
,
Working Paper
, Title:

Site-specific Deaminative Trifluoromethylation of Aliphatic Primary Amines

, Authors: Honggen Wang, Jiang-Hao Xue, Yin Li, Yuan Liu, Qingjiang Li
Version undefined posted 21 August 2023
Posted
Aug 21, 2023
10.26434/chemrxiv-2023-3t1k0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Cutoff-based Method with Charge-distribution-data Driven Pair Potentials for Efficiently Estimating Electrostatic Interactions in Molecular System

, Authors: Ikuo Fukuda, Kei Moritsugu, Junichi Higo, Yoshifumi Fukunishi
Version undefined posted 21 August 2023
Posted
Aug 21, 2023
10.26434/chemrxiv-2023-q513g
 
Category: Organic Chemistry
,
Working Paper
, Title:

Carbofluorination of Alkenes with gem-Difluorinated Cyclopropanes as Bifunctional Reagents Enabled by Well-Define Rhodium Catalysts

, Authors: Yaxin Zeng, Zhong-Tao Jiang, Yulei Zhu, Jinqi Chen, Han Zhang, Ying Xia
Version undefined posted 21 August 2023
Posted
Aug 21, 2023
10.26434/chemrxiv-2023-8mj8n
 
Category: Materials Chemistry
,
Working Paper
, Title:

Dependence of the structure and properties of Ba6Co6O15+δCl on the starting materials

, Authors: Seth Walensky, Danrui Ni, Robert Cava
Version undefined posted 21 August 2023
Posted
Aug 21, 2023
10.26434/chemrxiv-2023-kxck8
 
Category: Catalysis
,
Working Paper
, Title:

CO2 Capture and Conversion to Ethylene using a Bipolar Membrane Electrolysis System

, Authors: Hakhyeon Song, Carlos Fernandez, Anush Venkataraman, Victor Brandao, Sandeep Dhingra, Sukaran S. Arora, Carlos Villa, Daniela Ferrari, Carsten Sievers, Sankar Nair, Marta Hatzell
Version undefined posted 21 August 2023
Posted
Aug 21, 2023
10.26434/chemrxiv-2023-4rw80
 
Category: Physical Chemistry
,
Working Paper
, Title:

Macroscopic Approach to Cloud Droplet Growth by Condensation - A Study by a semi-real scale Experimental System

, Authors: utiyama masahiro, fukuyama tsutom
Version undefined posted 21 August 2023
Posted
Aug 21, 2023
10.26434/chemrxiv-2023-pr94t
 
Category: Physical Chemistry
,
Working Paper
, Title:

Comprehensive analysis of relaxation decays from high-resolution relaxometry

, Authors: Nicolas Bolik-Coulon, Milan Zachrdla, Guillaume Bouvignies, Philippe Pelupessy, Fabien Ferrage
Version undefined posted 21 August 2023
Posted
Aug 21, 2023
10.26434/chemrxiv-2023-b8qn6-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Hammett Structural Relationships Revealed in Chalcogen Bonded Co-crystals of Electron Rich Pyridines with 4′-Substituted Ebselen Derivatives

, Authors: Thomas Fellowes, Eric Lee, Jennifer Tran, Ruyi Xu, Alec Barber, Samuel Brydon, Jack Clegg, Jonathan White
Version undefined posted 21 August 2023
Posted
Aug 21, 2023
10.26434/chemrxiv-2023-km48t
 
Category: Materials Chemistry
,
Working Paper
, Title:

CoeffNet: Predicting activation barriers through a chemically-interpretable, equivariant and physically constrained graph neural network

, Authors: Sudarshan Vijay, Maxwell Venetos, Evan Spotte-Smith, Aaron Kaplan, Mingjian Wen, Kristin Persson
Version undefined posted 21 August 2023
Posted
Aug 21, 2023
10.26434/chemrxiv-2023-0hndv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Optimising excipient properties to prevent aggregation in biopharmaceutical formulations

, Authors: Toby King, James Humphrey, Charles Laughton, Neil Thomas, Jonathan Hirst
Version undefined posted 21 August 2023
Posted
Aug 21, 2023
10.26434/chemrxiv-2023-rgvlz
 
Category: Physical Chemistry
,
Working Paper
, Title:

Data-driven imputation of miscibility of aqueous solutions via graph-regularized logistic matrix factorization

, Authors: Diba Behnoudfar, Cory Simon, Joshua Schrier
Version undefined posted 21 August 2023
Posted
Aug 21, 2023
10.26434/chemrxiv-2023-t2q5h-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Carbon Capture: Theoretical Guidelines for Activated Carbon-based CO2 Adsorption Material Evaluation

, Authors: Jin Qian, Seth Snyder, Haiyan Zhao, Drew M. Glenna, Asmita Jana, Qiang Xu, Yixiao Wang, Yuqing Meng, Yingchao Yang, Manish Neupane, Lucun Wang
Version undefined posted 22 August 2023
Posted
Aug 22, 2023
10.26434/chemrxiv-2023-w6nx6
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis, Structural Characterization and Phosphorescence Properties of Trigonal Zn(II) Carbene Complexes

, Authors: Stefan Koop, Ondřej Mrózek, Lars Janiak, Andrey Belyaev, Markus Putscher, Christel M. Marian, Andreas Steffen
Version undefined posted 22 August 2023
Posted
Aug 22, 2023
10.26434/chemrxiv-2023-2vk8w
 
Category: Materials Chemistry
,
Working Paper
, Title:

Thermoelectric properties of Pnma and R3m GeS and GeSe

, Authors: Min Zhang, Joseph Flitcroft, Sophie Guillemot, Jonathan Skelton
Version undefined posted 22 August 2023
Posted
Aug 22, 2023
10.26434/chemrxiv-2023-8p491
 
Category: Analytical Chemistry
,
Working Paper
, Title:

High throughput mass spectrometry assay for early chick gender determination: less than 3s total analysis time per sample.

, Authors: Nicolas Drouin, Chang Liu, David M. Cox, J. Bryce Young, Serge Desmoulins, Kelly Hoogkamer, Leonard van Bommel, Farzana Azam, James Wighton, Thomas R. Covey, Wouter Bruins, Wil Stutterheim, Amy C. Harms, Thomas Hankemeier
Version undefined posted 22 August 2023
Posted
Aug 22, 2023
10.26434/chemrxiv-2023-8z9gp
 
Category: Materials Chemistry
,
Working Paper
, Title:

Thermoelectric Properties of n-type CaTiO3, SrTiO3 and BaTiO3

, Authors: Alveena Khan, Joseph Flitcroft, Jonathan Skelton
Version undefined posted 22 August 2023
Posted
Aug 22, 2023
10.26434/chemrxiv-2023-q81v4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Second harmonic generation as a probe of structure and dynamics of ionic liquids at the electrode interface

, Authors: Naoya Nishi, Hiromasa Baba, Takashi Yamazawa, Yuko Yokoyama, Tetsuo Sakka
Version undefined posted 22 August 2023
Posted
Aug 22, 2023
10.26434/chemrxiv-2023-wsx35
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Importance of Diffusional Constraints for the Quantitative Evaluation of Calibration Curves of Enzymatic Micro- and Nanoelectrochemical Sensors

, Authors: Reina Dannaoui, Xiao-Ke Yang, Wei-Hua Huang, Irina Svir, Christian Amatore, Alexander Oleinick
Version undefined posted 22 August 2023
Posted
Aug 22, 2023
10.26434/chemrxiv-2023-3n4rp
 
Category: Catalysis
,
Working Paper
, Title:

The Hydrated Structure Factor in Additive Effect on Enantioselective Organocatalytic Transfer Hydrogenation Reactions with Hantzsch Esters

, Authors: Liuqun Gu
Version undefined posted 22 August 2023
Posted
Aug 22, 2023
10.26434/chemrxiv-2023-znr6r
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Coarse Grained MD Simulation of Bulk and Interfacial Behavior of Mixture of CTAB/SDS Surfactants

, Authors: Yogesh Badhe, Dharmendr Kumar, Rakesh Gupta, Vinay Jain, Beena Rai
Version undefined posted 22 August 2023
Posted
Aug 22, 2023
10.26434/chemrxiv-2023-xgsdn
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

1,2-Disubstituted Bicyclo[2.1.1]hexanes as Bioisosteres of the ortho-substituted Benzene

, Authors: Aleksandr Denisenko, Pavel Garbuz, Yelyzaveta Makovetska, Oleh Shablykin, Dmytro Lesyk, Galeb Al-Maali, Rodion Korzh, Iryna Sadkova, Pavel Mykhailiuk
Version undefined posted 22 August 2023
Posted
Aug 22, 2023
10.26434/chemrxiv-2023-78z7p
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Telescoped Continuous Flow Enantioselective Process to Access Chiral Intermediates of Atomoxetine, Dapoxetine, Duloxetine and Ezetimibe

, Authors: Aitor Maestro, Bence Nagy, Sandor Ötvös, Oliver Kappe
Version undefined posted 22 August 2023
Posted
Aug 22, 2023
10.26434/chemrxiv-2023-93llx
 
Category: Materials Science
,
Working Paper
, Title:

Aligned Bioelectronic Polypyrrole/Collagen Constructs for Peripheral Nerve Interfacing

, Authors: Ryan Trueman, Owein Guillemot-Legris, Henry Lancashire, Abijeet Mehta, Joshua Tropp, Rachel Daso, Jonathan Rivnay, Alethea Tabor, James Phillips, Bob Schroeder
Version undefined posted 22 August 2023
Posted
Aug 22, 2023
10.26434/chemrxiv-2023-gmd5q
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Density Functional Theory and Machine Learning for Electrochemical Square-Scheme Prediction: An Application to Quinone-type Molecules Relevant to Redox Flow Batteries

, Authors: Arsalan Hashemi, Reza Khakpour, Amir Mahdian, Michael Busch, Pekka Peljo, Kari Laasonen
Version undefined posted 22 August 2023
Posted
Aug 22, 2023
10.26434/chemrxiv-2023-wfv75-v2
 
Category: Catalysis
,
Working Paper
, Title:

Unravelling Irreversible Adsorbate Thermodynamics through Adsorption Assisted Desorption

, Authors: Omar Abdelrahman, Ajibola Lawal
Version undefined posted 22 August 2023
Posted
Aug 22, 2023
10.26434/chemrxiv-2023-5kzdk-v2
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic DNA Nanocranes for Controlled Protein Modification in Cell Lysate

, Authors: Jordi Keijzer, Bauke Albada
Version undefined posted 22 August 2023
Posted
Aug 22, 2023
10.26434/chemrxiv-2023-ckdnb
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthetic glycans reveal determinants of antibody functional efficacy against a fungal pathogen

, Authors: Conor J. Crawford, Lorenzo Guazzelli, Scott A. McConnell, Orla McCabe, Clotilde d'Errico, Seth Greengo, Maggie P. Wear, Anne J. Jedlicka, Arturo Casadevall, Stefan Oscarson
Version undefined posted 22 August 2023
Posted
Aug 22, 2023
10.26434/chemrxiv-2023-nm09n-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

A new water soluble, highly selective Pyrene-based fluorescent sensor for detection of Fe+3 metal ion

, Authors: Atul Chaskar, Aniket Chaudhari, Omkar Patil, Hardik Janwadkar, Gokul Ganesan, Bhimrao Patil
Version undefined posted 22 August 2023
Posted
Aug 22, 2023
10.26434/chemrxiv-2023-mk57s
 
Category: Materials Science
,
Working Paper
, Title:

A freestanding photoswitchable aero-polymer with an incorporated bridged azobenzene: 3D structure, photoinduced motion, biocompatibility and potential application as photomechanical cell scaffold

, Authors: Maximilian H. Burk, Daniel Hagenbusch, Christine Arndt, Lukas Pott, Margarethe Hauck, Jonas Drewes, Stefan Rehders, Thomas Strunskus, Torge Hartig, Christine Selhuber-Unkel, Rainer Adelung, Fabian Schütt, Rainer Herges, Franz Faupel, Stefan Schröder
Version undefined posted 22 August 2023
Posted
Aug 22, 2023
10.26434/chemrxiv-2023-15rbd
 
Category: Catalysis
,
Working Paper
, Title:

Structure and Role of a Ga-Promoter in Ni-Based Catalysts for the Selective Hydrogenation of CO2 to Methanol

, Authors: Nora K. Zimmerli, Lukas Rochlitz, Stefano Checchia, Christoph R. Müller, Christophe Copéret, Paula Abdala
Version undefined posted 22 August 2023
Posted
Aug 22, 2023
10.26434/chemrxiv-2023-4nfzt
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Evaluating sentinel pipe racks for monitoring lead release and optimizing corrosion control

, Authors: Benjamin F Trueman, Javier A Locsin, Wendy H Krkošek, Graham A Gagnon
Version undefined posted 22 August 2023
Posted
Aug 22, 2023
10.26434/chemrxiv-2023-h1459-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Geometry Optimization: A Comparison of Different Open-Source Geometry Optimizers

, Authors: Akhil Shajan, Madushanka Manathunga, Andreas Goetz, Kenneth Merz
Version undefined posted 22 August 2023
Posted
Aug 22, 2023
10.26434/chemrxiv-2023-7r7qn-v4
 
Category: Catalysis
,
Working Paper
, Title:

Free and Internal Energies for the Adsorption of Short Alkanes into the Zeolite SSZ-13 from Ab Initio Molecular Dynamics Simulations

, Authors: Daniel J. Hutton, Florian Göltl
Version undefined posted 22 August 2023
Posted
Aug 22, 2023
10.26434/chemrxiv-2023-10202-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

C−F Bond Activation Enables Synthesis of Aryl Difluoromethyl Bicyclopentanes as Benzophenone-Type Bioisosteres

, Authors: Mingshuo Chen, Yuang Cui, Xiaoping Chen, Rui Shang, Xiaheng Zhang
Version undefined posted 22 August 2023
Posted
Aug 22, 2023
10.26434/chemrxiv-2023-wd932
 
Category: Catalysis
,
Working Paper
, Title:

High throughput identification of complex rutile alloys for the acidic oxygen evolution reaction

, Authors: Lan Zhou, Aniketa Shinde, Ming-Chiang Chang, R Bruce van Dover, Michael Thompson, John Gregoire
Version undefined posted 22 August 2023
Posted
Aug 22, 2023
10.26434/chemrxiv-2023-41kt8
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Dilute to Enrich for Deeper Proteomics: A Yolk-Depleted Carrier for Limited Populations of Embryonic (Frog) Cells

, Authors: Leena Pade, Camille Lombard-Banek, Jie Li, Peter Nemes
Version undefined posted 22 August 2023
Posted
Aug 22, 2023
10.26434/chemrxiv-2023-rdd1d
 
Category: Chemical Education
,
Working Paper
, Title:

Making Sunscreen with Household Chemicals - A Frugal Demonstration of the Aldol Clock Reaction

, Authors: Jacob Wolfe, Mikaela Luksic, Rebecca Gonda
Version undefined posted 22 August 2023
Posted
Aug 22, 2023
10.26434/chemrxiv-2023-j76c0
 
Category: Catalysis
,
Working Paper
, Title:

Design principle of carbon supported single atom catalyst – interplay between d-band periodicity and local hybridization

, Authors: Zhengda He, Jingyang Wang, Bin Ouyang
Version undefined posted 22 August 2023
Posted
Aug 22, 2023
10.26434/chemrxiv-2023-19xvv
 
Category: Organic Chemistry
,
Working Paper
, Title:

The Utility of Thiocarbohydrazide for Generating Novel Triazole and Pyrazole Derivatives Containing a Sulfur Moiety as Anti-microbial Agents

, Authors: Marwa Fouad
Version undefined posted 23 August 2023
Posted
Aug 23, 2023
10.26434/chemrxiv-2023-9b6v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

The coming of age: Understanding and tuning the electronic structure of pentalenides

, Authors: Niko A. Jenek, Andreas Helbig, Stuart M. Boyt, Shaun B. Reeksting, Gabriele Kociok-Köhn, Holger Helten, Ulrich Hintermair
Version undefined posted 23 August 2023
Posted
Aug 23, 2023
10.26434/chemrxiv-2023-z8jdq
 
Category: Organic Chemistry
,
Working Paper
, Title:

Microdroplet-Controlled Divergent Reactivity at a Gas-Organic Interface

, Authors: Boyu Zheng, Linlong Dai, Luyun Xue, Qing Xu, Jiannan Sun, Jinhua Liu, Xiaofei Zeng, Guofu Zhong, Heyong Cheng
Version undefined posted 23 August 2023
Posted
Aug 23, 2023
10.26434/chemrxiv-2023-x4xht
 
Category: Physical Chemistry
,
Working Paper
, Title:

The Superiority of Nonconjugated Structures in Fluorescence: Through-Space vs. Through-Bond Charge Transfer

, Authors: Weihao Tu, Zuping Xiong, Lei Wang, Jianyu Zhang, Jing Zhi Sun, Haoke Zhang, Ben Zhong Tang
Version undefined posted 23 August 2023
Posted
Aug 23, 2023
10.26434/chemrxiv-2023-b8rbg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Brook Rearrangement as Trigger for Dearomatization Reaction: Synthesis of Non-Aromatic N-Heterocycles.

, Authors: Zackaria Nairoukh, Rajarshi Mondal, Mohamed Agbaria, Orit Cohen
Version undefined posted 23 August 2023
Posted
Aug 23, 2023
10.26434/chemrxiv-2023-9lvr2
 
Category: Catalysis
,
Working Paper
, Title:

Regioselective glycosylation of polyphenols by family 1 glycosyltransferases: experiments and simulations

, Authors: Ruben Marcel de Boer, Dovydas Vaitkus, Kasper Enemark-Rasmussen, Sören Maschmann, David Teze, Ditte Hededam Welner
Version undefined posted 23 August 2023
Posted
Aug 23, 2023
10.26434/chemrxiv-2023-35mmv
 
Category: Organic Chemistry
,
Working Paper
, Title:

Convergent Total Synthesis of (–)-Cyclopamine

, Authors: Manolis Sofiadis, Dongmin Xu, Anthony Rodriguez, Benedikt Nissl, Sebastian Clementson, Nadia Nasser Peterson, phil baran
Version undefined posted 23 August 2023
Posted
Aug 23, 2023
10.26434/chemrxiv-2023-tf81r
 
Category: Nanoscience
,
Working Paper
, Title:

Noble metal high entropy alloy for mid infrared metasurfaces

, Authors: Yoshiaki Nishijima, Teruaki Sudo, Yasutaka Matsuo, Saulius Juodkazis
Version undefined posted 23 August 2023
Posted
Aug 23, 2023
10.26434/chemrxiv-2023-bd4fm
 
Category: Organic Chemistry
,
Working Paper
, Title:

5-Nitrofuranyl Derivatives are Reactive Towards Methanolic Media as Exemplified by 1H, 13C NMR Spectroscopy & Their Colours

, Authors: Ashley L. Dey
Version undefined posted 23 August 2023
Posted
Aug 23, 2023
10.26434/chemrxiv-2023-bjkc2
 
Category: Organic Chemistry
,
Working Paper
, Title:

5-Nitrofuranyl Derivatives Shapeshift in Polar Aprotic Solvents Which May Give Rise to Induced Ring Currents in an Applied Magnetic Field

, Authors: Ashley L. Dey
Version undefined posted 23 August 2023
Posted
Aug 23, 2023
10.26434/chemrxiv-2023-xp6v5
 
Category: Physical Chemistry
,
Working Paper
, Title:

Rapid and simple 13C-hyperpolarization by 1H dissolution dynamic nuclear polarization followed by an in-line magnetic field inversion

, Authors: Quentin Stern, Quentin Reynard-Feytis, Stuart J. Elliott, Morgan Ceillier, Olivier Cala, Konstantin L. Ivanov, Sami Jannin
Version undefined posted 23 August 2023
Posted
Aug 23, 2023
10.26434/chemrxiv-2023-6gd0l-v2
 
Category: Energy
,
Working Paper
, Title:

Unraveling the mechanisms of Zirconium MOFs based Mixed Matrix Membranes Preventing Polysulfide Shuttling

, Authors: Wenqing Lu, Zhenfeng Pang, Aran Lamaire, Fu Liu, Shan Dai, Moisés L. Pinto, Rezan Demir-Cakan, Kong Ooi Tan, Veronique Van Speybroeck, Vanessa Pimenta, Christian Serre
Version undefined posted 23 August 2023
Posted
Aug 23, 2023
10.26434/chemrxiv-2023-brbfn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Fine-tuning GPT-3 for machine learning electronic and functional properties of organic molecules

, Authors: Zikai Xie, Xenophon Evangelopoulos, Ömer Omar, Alessandro Troisi, Andrew I. Cooper, Linjiang Chen
Version undefined posted 23 August 2023
Posted
Aug 23, 2023
10.26434/chemrxiv-2023-h02j4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Non-threaded isomers of sungsanpin and ulleungdin lasso peptides inhibit H1299 cancer cell migration

, Authors: Lori Digal, Shiela Samson, Mark Stevens, Abhijit Ghorai, Hyungyu Kim, Marcus Mifflin, Keith Carney, David Williamson, Soohyun Um, Gabe Nagy, Dong-Chan Oh, Michelle Mendoza, Andrew Roberts
Version undefined posted 23 August 2023
Posted
Aug 23, 2023
10.26434/chemrxiv-2023-cfnrh
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Isolation and Characterization of a U≡C Triple Bond in Isolable Fullerene Compounds

, Authors: Yang-Rong Rao, Jing Zhao, Qingyu Meng, Hu Han-Shi, Min Guo, Yingjing Yan, Jiaxin Zhuang, Shangfeng Yang, Skye Fortier, Luis Echegoyen, Eugen Schwarz, Jun Li, Ning Chen
Version undefined posted 23 August 2023
Posted
Aug 23, 2023
10.26434/chemrxiv-2023-1sdz7
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

FLUID-GPT (Fast Learning to Understand and Investigate Dynamics with a Generative Pre-Trained Transformer): Efficient Predictions of Particle Trajectories and Erosion

, Authors: Steve Yang, Zulfikhar Ali, Bryan Wong
Version undefined posted 23 August 2023
Posted
Aug 23, 2023
10.26434/chemrxiv-2023-ppk9s
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

High-accuracy chemical structure restoration from molecular descriptors and its application to chemical design

, Authors: Chiaki Nakamori, Tore Eriksson
Version undefined posted 24 August 2023
Posted
Aug 24, 2023
10.26434/chemrxiv-2023-k6m24
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

STOPLIGHT: A Hit Scoring Calculator

, Authors: James Wellnitz, Holli-Joi Martin, Mohammad Hossain, Marielle Rath, Colton Fox, Konstantin Popov, Timothy Willson, Eugene Muratov, Alexander Tropsha
Version undefined posted 24 August 2023
Posted
Aug 24, 2023
10.26434/chemrxiv-2023-8x112
 
Category: Organic Chemistry
,
Working Paper
, Title:

An Acid Free Deprotection of 5’Amino-Modified Oligonucleotides

, Authors: Richard Redman, Yonghao Jin, Juan Aguilera, Dillon Flood, Kyle Knouse
Version undefined posted 24 August 2023
Posted
Aug 24, 2023
10.26434/chemrxiv-2023-vk85l
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

A Tin Analogue of Propadiene with Cumulated C=Sn Double Bonds

, Authors: Koh Sugamata, Teppei Asakawa, Mao Minoura
Version undefined posted 24 August 2023
Posted
Aug 24, 2023
10.26434/chemrxiv-2023-2d7rc
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Chemical Accuracy Prediction of Molecular Solvation and Partition in Ionic Liquids with Educated Estimators

, Authors: Zuo-yuan Zhang, Xiaohui Wang, Qiaole He, Zhaoxi Sun
Version undefined posted 24 August 2023
Posted
Aug 24, 2023
10.26434/chemrxiv-2023-mvsqs
 
Category: Analytical Chemistry
,
Review
, Title:

Database Assembly for Peptide Mass Fingerprinting

, Authors: Ulrich Pabst
Version undefined posted 24 August 2023
Posted
Aug 24, 2023
10.26434/chemrxiv-2023-90d0d-v2
 
Category: Catalysis
,
Working Paper
, Title:

High-throughput compositional screening of PdxTi1–xHy and PdxNb1–xHy hydrides for CO2 reduction

, Authors: Changzhi Ai, Jin Hyun Chang, Alexander Sougaard Tygesen, Tejs Vegge, Heine Anton Hansen
Version undefined posted 24 August 2023
Posted
Aug 24, 2023
10.26434/chemrxiv-2023-vmfk1
 
Category: Physical Chemistry
,
Review
, Title:

A complex approach to study the electrode-solution region. Surface layer, electrical double layer, medium properties and chemical reactivity

, Authors: Victor Mairanovsky
Version undefined posted 24 August 2023
Posted
Aug 24, 2023
10.26434/chemrxiv-2023-6qpsl
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

MolOpt: Autonomous Molecular Geometry Optimization using Multi-Agent Reinforcement Learning

, Authors: Rohit Modee, Sarvesh Mehta, Siddhartha Laghuvarapu, U. Deva Priyakumar
Version undefined posted 24 August 2023
Posted
Aug 24, 2023
10.26434/chemrxiv-2023-1hv4w
 
Category: Organic Chemistry
,
Working Paper
, Title:

Site-selective ring opening of bicyclo[n.1.0]alkanols: An Fe(II)-catalyzed 1,6-conjugate addition to p-quinone methides

, Authors: Neha Jha, Subhadip Mondal, Manmohan Kapur
Version undefined posted 24 August 2023
Posted
Aug 24, 2023
10.26434/chemrxiv-2023-jfq48
 
Category: Polymer Science
,
Working Paper
, Title:

Photocrosslinked and pH-switchable Soft Polymer Nanocapsules from Polyglycidyl Ethers

, Authors: Stefan Engel, Pascal M. Jeschenko, Marcel van Dongen, Jonas C. Rose, Dominic Schäfer, Michael Bruns, Sonja Herres-Pawlis, Helmut Keul, Martin Möller
Version undefined posted 24 August 2023
Posted
Aug 24, 2023
10.26434/chemrxiv-2023-3xrkp
 
Category: Materials Chemistry
,
Working Paper
, Title:

POMFinder: Identifying polyoxometalate cluster structures from pair distribution function data using explainable machine learning

, Authors: Andy S. Anker, Emil T. S. Kjær, Mikkel Juelsholt, Kirsten M. Ø. Jensen
Version undefined posted 24 August 2023
Posted
Aug 24, 2023
10.26434/chemrxiv-2023-91xz7
 
Category: Materials Science
,
Working Paper
, Title:

A Structure and Magnetism Study of {MnII3MnIVLnIII3} Coordination Complexes with Ln = Dy, Yb

, Authors: Victoria Mazalova, Tatiana Asanova, Igor Asanov, Petra Fromme
Version undefined posted 24 August 2023
Posted
Aug 24, 2023
10.26434/chemrxiv-2023-nd3jd
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Pitfalls and considerations in determining the potency and mutant selectivity of covalent epidermal growth factor receptor inhibitors

, Authors: Kristopher W Hoyt, Daniel A Urul, Blessing C Ogboo, Florian Wittlinger, Stefan A Laufer, Erik M Schaefer, Earl W May, David E Heppner
Version undefined posted 24 August 2023
Posted
Aug 24, 2023
10.26434/chemrxiv-2023-tkqqk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

HSA-hijacking nanobinders built on bioresponsive prodrugs for combined cancer chemoimmunotherapy

, Authors: Matilde Tubertini, Luca Menilli, Celeste Milani, Cecilia Martini, Maria Luisa Navacchia, Marta Nugnes, Manuela Bartolini, Marina Naldi, Daniele Tedesco, Elisa Martella, Andrea Guerrini, Claudia Ferroni, Francesca Moret, Greta Varchi
Version undefined posted 24 August 2023
Posted
Aug 24, 2023
10.26434/chemrxiv-2023-h5h2z
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Navigating the Chemical Space and Chemical Multiverse of a Unified Latin American Natural Product Database: LANaPDB

, Authors: Alejandro Gómez-García, Daniel A. Acuña Jiménez, William J. Zamora, Haruna L. Barazorda-Ccahuana, Miguel Á. Chávez-Fumagalli, Marilia Valli, Adriano D. Andricopulo, Vanderlan da S. Bolzani, Dionisio A. Olmedo, Pablo N. Solís, Marvin J. Núñez, Johny R. Rodríguez Pérez, Hoover A. Valencia Sánchez, Héctor F. Cortés Hernández, José L. Medina-Franco
Version undefined posted 24 August 2023
Posted
Aug 24, 2023
10.26434/chemrxiv-2023-hgsql
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accurately Extending the Organic-Trained RexGen Graph Convolutional Neural Network to Inorganic Reaction Prediction

, Authors: Robert Lavroff, Bobby Judd
Version undefined posted 24 August 2023
Posted
Aug 24, 2023
10.26434/chemrxiv-2023-rwmw2-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Efficient molecular dynamics simulations of deep eutectic solvents with first-principles accuracy using machine learning interatomic potentials

, Authors: Omid Shayestehpour, Stefan Zahn
Version undefined posted 24 August 2023
Posted
Aug 24, 2023
10.26434/chemrxiv-2023-dgmp9
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Understanding the environmental impacts of large-scale cellulose nanocrystals production: Case studies in regions dependent on renewable and fossil fuel energy sources

, Authors: Zhimian Hao, Wadood Hamad, Polina Yaseneva
Version undefined posted 24 August 2023
Posted
Aug 24, 2023
10.26434/chemrxiv-2023-25d8k-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Functional polythioamides derived from thiocarbonyl fluoride

, Authors: Haonan Xiang, Jieping Wang, Zihao Guo, Yucong Chen, Beihan Jiang, Sitao Ye, Wenbin Yi
Version undefined posted 24 August 2023
Posted
Aug 24, 2023
10.26434/chemrxiv-2023-7btwh-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Bowl-Direction Control of Monofluorosumanene in the Solid State

, Authors: Yumi Yakiyama, Minghong Li, Dongyi Zhou, Tsuyoshi Abe, Chisato Sato, Kohei Sambe, Tomoyuki Akutagawa, Teppei Matsumura, Nobuyuki Matubayashi, Hidehiro Sakurai
Version undefined posted 24 August 2023
Posted
Aug 24, 2023
10.26434/chemrxiv-2023-dt8kb
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In silico analysis of correlation between physicochemical properties of ligands and binding affinity to protein targets

, Authors: Md. Aktar Hossain, Saima Sultana
Version undefined posted 24 August 2023
Posted
Aug 24, 2023
10.26434/chemrxiv-2023-3mwbk
 
Category: Catalysis
,
Working Paper
, Title:

Electrically-Driven Proton Transfer Promotes Brønsted Acid Catalysis by Orders of Magnitude

, Authors: Karl Westendorff, Max Hülsey, Thejas Wesley, Yuriy Román-Leshkov, Yogesh Surendranath
Version undefined posted 24 August 2023
Posted
Aug 24, 2023
10.26434/chemrxiv-2023-wjrm5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Generation and Application of alpha,alpha-diboryl Radicals via Thiyl Radical Catalyzed Ring Opening of Vinyl Cyclopropyl Diborons: cis-Diastereoselective Borylative Cycloaddition with Alkenes

, Authors: Het Vyas, Ashvin Gangani, Aiswarya Mini, Shengjia Lin, Jia-Min Chu, Caitlyn Agee, Justin Gabriel, R. Thomas Willamson, Yong Zhang, Abhishek Sharma
Version undefined posted 24 August 2023
Posted
Aug 24, 2023
10.26434/chemrxiv-2023-vvsfz
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Thermally Activated Delayed Fluorescence in a Deep Red Dinuclear Iridium(III) Complex: a Hidden Mechanism for Short Luminescence Lifetimes

, Authors: Piotr Pander, Andrey Zaytsev, Amit Sil, Glib Baryshnikov, Farhan Siddique, J.A. Gareth Williams, Fernando B Dias, Valery Kozhevnikov
Version undefined posted 24 August 2023
Posted
Aug 24, 2023
10.26434/chemrxiv-2023-n2v3r
 
Category: Catalysis
,
Working Paper
, Title:

DFT and DFT-D3 Studies of Glycerol Adsorption on the Cu(111), Cu(100), and Cu(110) Surfaces

, Authors: Frannie Drake, Peshala Jayamaha, Lichang Wang
Version undefined posted 24 August 2023
Posted
Aug 24, 2023
10.26434/chemrxiv-2023-3g3g8
 
Category: Chemical Education
,
Working Paper
, Title:

Data science for Chemists: Integrating and evaluating the use of interactive digital python notebooks in a large enrollment undergraduate biochemistry course

, Authors: Rebecca Brunk, Kriti Shukla, Bryant Hutson, Yue Wang, Matthew Verber, Christina Gutierrez Ford, William Dennis, Aarav Mehta, Brian Hogan, Tyson Swetnam, Elizabeth Brunk
Version undefined posted 24 August 2023
Posted
Aug 24, 2023
10.26434/chemrxiv-2023-qqcs9
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Field evidence of brown carbon absorption enhancement linked to organic nitrogen formation in Indo-Gangetic Plain

, Authors: Vikram Choudhary, Anil Kumar Mandariya, Ran Zhao, Tarun Gupta
Version undefined posted 24 August 2023
Posted
Aug 24, 2023
10.26434/chemrxiv-2023-vgxfp
 
Category: Energy
,
Working Paper
, Title:

Tuning the valence of MnOx cathodes reveals the universality of the proton-coupled electrodissolution/electrodeposition mechanism in rechargeable aqueous Zn batteries

, Authors: Arvinder Singh, Christel Laberty-Robert, Véronique Balland, Benoît LIMOGES
Version undefined posted 24 August 2023
Posted
Aug 24, 2023
10.26434/chemrxiv-2023-2pb63
 
Category: Materials Science
,
Working Paper
, Title:

Enhancing Robustness of Adhesive Hydrogels Through PEG-NHS Incorporation

, Authors: Ece Uslu, Vijay Rana, Yanheng Guo, Theofanis Stampoultzis, François Gorostidi, Kishore Sandu, Dominique Pioletti
Version undefined posted 24 August 2023
Posted
Aug 24, 2023
10.26434/chemrxiv-2023-h541x
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Deciphering the selectivity of CBL-B inhibitors using all-atom molecular dynamics and machine learning

, Authors: Feng Zhou, Haolin Du, Weiqiang Fu, Yang Wang, yingsheng zhang
Version undefined posted 24 August 2023
Posted
Aug 24, 2023
10.26434/chemrxiv-2023-cg4zv
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Harnessing Nanoreactors: Gelatin Nanogels for Human Therapeutic Protein Delivery

, Authors: Jeehye Kim, Caroline E. Copeland, Yong-Chan Kwon
Version undefined posted 24 August 2023
Posted
Aug 24, 2023
10.26434/chemrxiv-2023-mtr4f
 
Category: Materials Chemistry
,
Working Paper
, Title:

Carbazole – Quinoxaline Based Bipolar Host Materials for Phosphorescent Organic Light Emitting Diodes (PhOLEDs)

, Authors: Hemant Keshari, Namira Ansari, Farah Naaz Ansari Ansari, Prabhakar Chetti, Atul Chaskar
Version undefined posted 25 August 2023
Posted
Aug 25, 2023
10.26434/chemrxiv-2023-3rbtq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exact Two-Component Theory Becoming an Efficient Tool for NMR Shieldings and Shifts with Spin-Orbit Coupling

, Authors: Yannick J. Franzke, Christof Holzer
Version undefined posted 25 August 2023
Posted
Aug 25, 2023
10.26434/chemrxiv-2023-k8jwn-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Expanding the chemical space using a Chemical Reaction Knowledge Graph

, Authors: Emma Rydholm, Tomas Bastys, Emma Svensson, Christos Kannas, Ola Engkvist, Thierry Kogej
Version undefined posted 25 August 2023
Posted
Aug 25, 2023
10.26434/chemrxiv-2023-qdvmm
 
Category: Nanoscience
,
Working Paper
, Title:

Enhanced Charge Transfer from Coinage Metal Doped InP Quantum Dots

, Authors: Forrest Eagle, Samantha Harvey, Ryan Beck, Xiaosong Li, Daniel Gamelin, Brandi Cossairt
Version undefined posted 25 August 2023
Posted
Aug 25, 2023
10.26434/chemrxiv-2023-7p9vk-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Orchestrating nimble experiments across interconnected labs

, Authors: Dan Guevarra, Kevin Kan, Yungchieh Lai, Ryan Jones, Lan Zhou, Phillip Donnelly, Matthias Richter, Helge Stein, John Gregoire
Version undefined posted 25 August 2023
Posted
Aug 25, 2023
10.26434/chemrxiv-2023-jgc8g
 
Category: Physical Chemistry
,
Working Paper
, Title:

H2O-HCN complex: A new potential energy surface and intermolecular rovibrational states from rigorous quantum calculations

, Authors: Patricia Vindel-Zandbergen, Dariusz Kędziera, Michał Żołtowski, Jacek Kłos, Piotr Żuchowski, Peter Felker, François Lique, Zlatko Bačić
Version undefined posted 25 August 2023
Posted
Aug 25, 2023
10.26434/chemrxiv-2023-glt1g
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Relaxation and ligand hyperfine effects in an isostructural early lanthanide series [Ln(Cptt)3] (Ln = Ce, Nd, Sm; Cptt = C5H3tBu2-1,3) by pulsed EPR spectroscopy

, Authors: Lydia Nodaraki, Jingjing Liu, Ana-Maria Ariciu, Fabrizio Ortu, Meagan Oakley, Letitia Birnoschi, Gemma Gransbury, Philip Cobb, Nicholas Chilton, David Mills, Eric McInnes, Floriana Tuna
Version undefined posted 25 August 2023
Posted
Aug 25, 2023
10.26434/chemrxiv-2023-tvmr0
 
Category: Nanoscience
,
Working Paper
, Title:

Peptide stereochemistry effects from pKa-shift to gold nanoparticle templating in a supramolecular hydrogel.

, Authors: Simone Adorinni, Serena Gentile, Ottavia Bellotto, Slavko Kralj, Evelina Parisi, Maria Cringoli, Caterina Deganutti, Giuliano Malloci, Federica Piccirilli, Paolo Pengo, Lisa Vaccari, Silvano Geremia, Attilio Vargiu, Rita De Zorzi, Silvia Marchesan
Version undefined posted 25 August 2023
Posted
Aug 25, 2023
10.26434/chemrxiv-2023-4ssgd
 
Category: Polymer Science
,
Working Paper
, Title:

3D Printable Modular Soft Elastomers from Physically Crosslinked Homogeneous Associative Polymers

, Authors: Myoeum Kim, Shifeng Nian, Daniel Rau, Baiqiang Huang, Jinchang Zhu, Guillaume Freychet, Mikhail Zhernenkov, Li-Heng Cai
Version undefined posted 25 August 2023
Posted
Aug 25, 2023
10.26434/chemrxiv-2023-km904
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Unsymmetrical Imidazopyrimidine-based Bimetallic Ligand and Complexes

, Authors: Mila Abaeva, Christian Ieritano, Scott Hopkins, Derek Schipper
Version undefined posted 25 August 2023
Posted
Aug 25, 2023
10.26434/chemrxiv-2023-rrs7z
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Expansion of Bond Dissociation Prediction with Machine Learning to Medicinally and Environmentally Relevant Chemical Space

, Authors: Shree Sowndarya Santhanalakkshmi Vejaykummar, Yeonjoon Kim, Seonah Kim, Peter St. John, Robert Paton
Version undefined posted 25 August 2023
Posted
Aug 25, 2023
10.26434/chemrxiv-2023-d147w
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Free Energy Profile Decomposition Analysis for QM/MM Simulations of Enzymatic Reactions

, Authors: Xiaoliang Pan, Richard Van, Jingzhi Pu, Kwangho Nam, Yuezhi Mao, Yihan Shao
Version undefined posted 25 August 2023
Posted
Aug 25, 2023
10.26434/chemrxiv-2023-mrm25
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Training of Machine Learning Potentials for Reactive Systems: A Colab Tutorial on Basic Models

, Authors: Xiaoliang Pan, Ryan Snyder, Jia-Ning Wang, Chance Lander, Carly Wickizer, Richard Van, Andrew Chesney, Yuanfei Xue, Yuezhi Mao, Ye Mei, Jingzhi Pu, Yihan Shao
Version undefined posted 25 August 2023
Posted
Aug 25, 2023
10.26434/chemrxiv-2023-545gw
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

COATI: multi-modal contrastive pre-training for representing and traversing chemical space

, Authors: Benjamin Kaufman, Edward Williams, Carl Underkoffler, Ryan Pederson, Narbe Mardirossian, Ian Watson, John Parkhill
Version undefined posted 25 August 2023
Posted
Aug 25, 2023
10.26434/chemrxiv-2023-bdkgm
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Conjoined Rectilinear Collision Cell and Pulsed Extraction Ion Trap with Auxiliary DC Electrodes.

, Authors: Hamish Stewart, Dmitry Grinfeld, Alexander Wagner, Alexander Kholomeev, Matthias Biel, Anastassios Giannakopulos, Alexander Makarov, Christian Hock
Version undefined posted 25 August 2023
Posted
Aug 25, 2023
10.26434/chemrxiv-2023-mk2s8
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Bispecific Antibodies Produced via Chemical Site-Specific Conjugation Technology: AJICAP Second Generation

, Authors: Tomohiro Fujii, Kenichiro Ito, Kazutoshi Takahashi, Tsubasa Aoki, Takuya Seki, Yusuke Iwai, Rika Takasugi, Tomohiro Watanabe, Ryusuke Hirama, Ryo Tsumura, Hirobumi Fuchigami, Masahiro Yasunaga, Yutaka Matsuda
Version undefined posted 25 August 2023
Posted
Aug 25, 2023
10.26434/chemrxiv-2023-ttt8q
 
Category: Polymer Science
,
Working Paper
, Title:

Random terpolymer of CO2, 1,3-butadiene and epoxides: synthesis, topology, fluorescence and degradability

, Authors: Zi Wang, Sicong Yue, Kaihao Chen, Jun Ling, Xufeng Ni
Version undefined posted 25 August 2023
Posted
Aug 25, 2023
10.26434/chemrxiv-2023-4ppbk
 
Category: Catalysis
,
Working Paper
, Title:

5-Hydroxy-2(5H)-furanone: a new platform chemical for bio-based four carbon chemicals

, Authors: Yayati Naresh Palai, Atsushi Fukuoka, Abhijit Shrotri
Version undefined posted 25 August 2023
Posted
Aug 25, 2023
10.26434/chemrxiv-2023-n5pl8
 
Category: Catalysis
,
Working Paper
, Title:

Graph neural network-accelerated multitasking genetic algorithm for optimizing PdxTi1–xHy surface under various CO2 reduction reaction conditions

, Authors: Changzhi Ai, Shuang Han, Xin Yang, Tejs Vegge, Heine Anton Hansen
Version undefined posted 25 August 2023
Posted
Aug 25, 2023
10.26434/chemrxiv-2023-0kjx4
 
Category: Catalysis
,
Working Paper
, Title:

Impact of Hydrogen Concentration for CO2 reduction on PdHx

, Authors: Changzhi Ai, Jinhyun Chang, Alexander Tygesen, Tejs Vegge, Heine Anton Hansen
Version undefined posted 25 August 2023
Posted
Aug 25, 2023
10.26434/chemrxiv-2023-kkk48-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Highly defective ultra-small M(IV)-MOF nanocrystals

, Authors: Shan Dai, Charlotte Simms, Gilles Patriarche, Marco Daturi, Antoine Tissot, Tatjana Parac-Vogt, Christian Serre
Version undefined posted 25 August 2023
Posted
Aug 25, 2023
10.26434/chemrxiv-2023-q9fd7
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Molecular Aromaticity at the Edge of the Periodic Table

, Authors: Dariusz Szczepanik
Version undefined posted 28 August 2023
Posted
Aug 28, 2023
10.26434/chemrxiv-2022-hn1vh-v4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Electron transfer reaction of TEMPO-based organic radical batteries in different solvent environments: comparing quantum and classical approaches

, Authors: Souvik Mitra, Andreas Heuer, Diddo Diddens
Version undefined posted 28 August 2023
Posted
Aug 28, 2023
10.26434/chemrxiv-2023-5z186-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification of RNA-containing virus particles using a triple correlative morphological and microscopic approach

, Authors: Tanja Deckert-Gaudig, Xiaobin Yao, Erwan Darussalam, Franziska Hornung, Pablo Carravilla, Ziliang Zhao, Kourosh Rezaei, Christian Eggeling, Stefanie Deinhardt-Emmer, Volker Deckert
Version undefined posted 28 August 2023
Posted
Aug 28, 2023
10.26434/chemrxiv-2023-b9mr1
 
Category: Polymer Science
,
Working Paper
, Title:

Yield-stress shear thinning and shear thickening fluid flows in deformable channels

, Authors: Ashish Garg, Pranjal Prasad
Version undefined posted 28 August 2023
Posted
Aug 28, 2023
10.26434/chemrxiv-2023-jb7xw
 
Category: Materials Chemistry
,
Working Paper
, Title:

Antimicrobial Delivery Using Metallophore-responsive Dynamic Nanocarriers

, Authors: N.G. Hasitha Raviranga, Olof Ramstrom
Version undefined posted 28 August 2023
Posted
Aug 28, 2023
10.26434/chemrxiv-2023-4b4cf
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Method to Selectively Determine Concentrations of Macromolecular Complexes: Overhauser-DNP Spectroscopy

, Authors: Jonas Milani, Felipe Saenz, Kelvin Lau, Florence Pojer, Sergey Nazarov, Bertrand Dominique Beckert, Alexander Myasnikov, Christophe Roussel, Holger Frauenrathe, Jean-Philippe Ansermet
Version undefined posted 28 August 2023
Posted
Aug 28, 2023
10.26434/chemrxiv-2023-c9kfd
 
Category: Materials Chemistry
,
Working Paper
, Title:

Three-Dimensional Covalent Organic Framework with “the” Topology

, Authors: Saikat Das, Haruna Mabuchi, Tsukasa Irie, Koki Sasaki, Mika Nozaki, Rina Tomioka, Dan Wen, Yu Zhao, Teng Ben, Yuichi Negishi
Version undefined posted 28 August 2023
Posted
Aug 28, 2023
10.26434/chemrxiv-2023-pzbz4
 
Category: Catalysis
,
Working Paper
, Title:

Cu+ transient species mediate Cu catalyst reconstruction during CO2 electroreduction

, Authors: Jan Vavra, Gaetan Ramona, Federico Dattila, Attila Kormányos, Tatiana Priamushk, Petru Albertini, Anna Loiudice, Serhiy Cherevko, Núria Lopéz, Raffaella Buonsanti
Version undefined posted 28 August 2023
Posted
Aug 28, 2023
10.26434/chemrxiv-2022-3cr9k-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Mass spectrometry friendly pH-gradient anion exchange chromatography for separation of full and empty Adeno-Associated Virus (AAV) capsids

, Authors: Felipe Guapo, Florian Füssl, Lisa Strasser, Jonathan Bones
Version undefined posted 28 August 2023
Posted
Aug 28, 2023
10.26434/chemrxiv-2023-7spk1
 
Category: Polymer Science
,
Working Paper
, Title:

Insights into Conformational Ensembles of Compositionally Identical Disordered Peptidomimetics

, Authors: Erin C. Day, Keila C. Cunha, Jianhan Zhao, Audra J. DeStefano, James N. Dodds, Melissa A. Yu, Songi Han, Erin S. Baker, Joan-Emma Shea, Rebecca B. Berlow, Abigail S. Knight
Version undefined posted 28 August 2023
Posted
Aug 28, 2023
10.26434/chemrxiv-2023-6z1xd
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Uni-pKa: An Accurate and Physically Consistent pKa Prediction through Protonation Ensemble Modeling

, Authors: Weiliang Luo, Gengmo Zhou, Zhengdan Zhu, Guolin Ke, Zhewei Wei, Zhifeng Gao, Hang Zheng
Version undefined posted 28 August 2023
Posted
Aug 28, 2023
10.26434/chemrxiv-2023-lw5k0
 
Category: Catalysis
,
Working Paper
, Title:

Desymmetrization of Heterocyclic Sulfonimidamides via Asymmetric Tsuji-Trost Asymmetric Alkylation

, Authors: David Gutierrez, Garrett Toth-Williams, Michael Yasuda, Michael Di Maso, Jared Shaw
Version undefined posted 28 August 2023
Posted
Aug 28, 2023
10.26434/chemrxiv-2023-vx0fb
 
Category: Catalysis
,
Working Paper
, Title:

Decarboxylative Halogenation of Indoles by Vanadium Haloperoxidases

, Authors: Lauren J. Harstad, Clare E. Wells, Hyung Ji Lee, Lauren P.T. Ramos, Manik Sharma, Cameron A. Pascoe, Kyle F. Biegasiewicz
Version undefined posted 28 August 2023
Posted
Aug 28, 2023
10.26434/chemrxiv-2023-b0f9h
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

GFN-xTB Based Computations Provide Comprehensive Insights into Emulsion Radiation-Induced Graft Polymerization

, Authors: Kiho Matsubara, Kei Takahashi, Takeshi Matsuda, Yuji Ueki, Noriaki Seko, RYOHEI KAKUCHI
Version undefined posted 28 August 2023
Posted
Aug 28, 2023
10.26434/chemrxiv-2023-9g0fr-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Model of Pre-reaction Complexes

, Authors: YILMAZ OZKILIC
Version undefined posted 28 August 2023
Posted
Aug 28, 2023
10.26434/chemrxiv-2023-xvn92-v2
 
Category: Catalysis
,
Working Paper
, Title:

Cooperative Fe Sites on Transition Metal (Oxy)hydroxides for High Oxygen Evolution Activity

, Authors: Yingqing Ou, Liam Twight, Bipasa Samanta, Lu Liu, Santu Biswas, Jessica Fehrs, Nicole Sagui, Javier Villalobos, Joaquín Morales-Santelices, Denis Antipin, Marcel Risch, Maytal Caspary Toroker, Shannon Boettcher
Version undefined posted 28 August 2023
Posted
Aug 28, 2023
10.26434/chemrxiv-2023-z657t
 
Category: Materials Chemistry
,
Working Paper
, Title:

"On-the-fly" synthesis of self-supported LDH hollow structures through controlled microfluidic reaction-diffusion conditions

, Authors: Michele Mattera, Alessandro Sorrenti, Lidia De Gregorio Perpiñá, Víctor Oestreicher, Semih Sevim, Xiang Zhong Chen, Salvador Pané, Gonzalo Abellán, Josep Puigmarti-Luis
Version undefined posted 28 August 2023
Posted
Aug 28, 2023
10.26434/chemrxiv-2023-151jq
 
Category: Materials Science
,
Working Paper
, Title:

Data-Driven Exploration of Silver Nanoplate Formation in Multidimensional Chemical Design Spaces

, Authors: Huat Thart Chiang, Kiran Vaddi, Lilo D. Pozzo
Version undefined posted 29 August 2023
Posted
Aug 29, 2023
10.26434/chemrxiv-2023-60kd6
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Bioorthogonal Photocatalytic Profiling of Mitochondrial Proteomes from Primary Living Samples

, Authors: Ziqi Liu, Fuhu Guo, Yufan Zhu, Shengnan Qin, Yuchen Hou, Feng Lin, Haotian Guo, Peng Chen, Xinyuan Fan
Version undefined posted 29 August 2023
Posted
Aug 29, 2023
10.26434/chemrxiv-2023-gx8rc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Current state of open source force fields in protein-ligand binding affinity predictions

, Authors: David F. Hahn, Vytautas Gapsys, Bert L. de Groot, David L. Mobley, Gary J. Tresadern
Version undefined posted 29 August 2023
Posted
Aug 29, 2023
10.26434/chemrxiv-2023-ml7gd
 
Category: Catalysis
,
Working Paper
, Title:

A Porphyrin-Based Molecular Cage Guided by Designed Local-Electric Field Is Highly Selective and Efficient

, Authors: Shakir Ali Siddiqui, Sason Shaik, Surajit Kalita, Kshatresh Dubey
Version undefined posted 29 August 2023
Posted
Aug 29, 2023
10.26434/chemrxiv-2023-xpc5s
 
Category: Polymer Science
,
Working Paper
, Title:

Coarsening dynamics of ternary polymer solutions with mobility and viscosity contrasts

, Authors: Jan Garcia, Douglas Tree, Alyssa Bagoyo, Tatsuhiro Iwama, Kris Delaney, Glenn Fredrickson
Version undefined posted 29 August 2023
Posted
Aug 29, 2023
10.26434/chemrxiv-2023-4c3jh
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Compound similarity network as a novel data mining strategy for high-throughput investigation of degradation pathways of organic pollutants in industrial wastewater treatment

, Authors: Lirong An, Bin Chen, Yuchen Zhang, Rongfu Huang, Feng Li, Yanan Tang
Version undefined posted 29 August 2023
Posted
Aug 29, 2023
10.26434/chemrxiv-2023-smhv5
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structural Characterization and Ligand-Induced Conformational Changes of SenB, a Se-Glycosyltransferase Involved in Selenoneine Biosynthesis

, Authors: Kendra Ireland, Chase Kayrouz, Jonathan Huang, Mohammad Seyedsayamdost, Katherine Davis
Version undefined posted 29 August 2023
Posted
Aug 29, 2023
10.26434/chemrxiv-2023-r1pps
 
Category: Catalysis
,
Working Paper
, Title:

Complete Valorisation of Lignocellulose and Low Concentration CO2 using a Fractionation-Photocatalysis-Electrolysis Process

, Authors: Santiago Rodríguez-Jiménez, Erwin Lam, Subhajit Bhattacharjee, Erwin Reisner
Version undefined posted 29 August 2023
Posted
Aug 29, 2023
10.26434/chemrxiv-2023-3t7n6
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Electrochemical capture and conversion of CO2 into syngas

, Authors: Yongwook Kim, Eric W. Lees, Chaitanya Donde, Christopher E.B. Waizenegger, Grace L. Simpson, Akshi Valji, Curtis P. Berlinguette
Version undefined posted 29 August 2023
Posted
Aug 29, 2023
10.26434/chemrxiv-2023-hvjxn
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Near-Complete Destruction of PFAS in Aqueous Film-Forming Foam (AFFF) by Integrated Photo-Electrochemical Processes

, Authors: Yunqiao Guan, Zekun Liu, Nanyang Yang, Shasha Yang, Estefanny Quispe-Cardenas, Jinyong Liu, Yang Yang
Version undefined posted 29 August 2023
Posted
Aug 29, 2023
10.26434/chemrxiv-2023-kzqcg
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Ambimodal Addition-Coupled Electron Transfer (ACET) Mechanism in a Pb(IV)-Promoted Oxidative Dearomatization Reaction

, Authors: Yumiao Ma
Version undefined posted 29 August 2023
Posted
Aug 29, 2023
10.26434/chemrxiv-2023-ph4qt
 
Category: Organic Chemistry
,
Working Paper
, Title:

Pulsed light induced trifluoromethylation of 1,3-dimethoxybenzene: A frequency controls chemoselectivity and chemical yield

, Authors: Mayaka Maeno, Katsuyuki Morii
Version undefined posted 29 August 2023
Posted
Aug 29, 2023
10.26434/chemrxiv-2023-w0z3r
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Metallaantiaromaticity of 10-Platinacorrole Complexes

, Authors: Kazuki Miwa, Tomoya Yokota, Qian Wang, Takahiro Sakurai, Heike Fliegl, Dage Sundholm, Hiroshi Shinokubo
Version undefined posted 29 August 2023
Posted
Aug 29, 2023
10.26434/chemrxiv-2023-0bn4t-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Characterization of functionalized chromatographic silica materials : Coupling water adsorption and intrusion with NMR-relaxometry

, Authors: Carola Schlumberger, Carlos Cuadrado-Collados, Jakob Söllner, Christoph Huber, Dorothea Wisser, Hsiao-Feng Liu, Chun-Kai Chang, Stephanie Schuster, Mark Shure, Martin Hartmann, Ilja Siepmann, Matthias Thommes
Version undefined posted 29 August 2023
Posted
Aug 29, 2023
10.26434/chemrxiv-2023-jmjs8-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Molecular Driving Forces in the Self-Association of Silaffin Peptide R5 from MD Simulations

, Authors: Coco Mao, Janani Sampath, Jim Pfaendtner
Version undefined posted 29 August 2023
Posted
Aug 29, 2023
10.26434/chemrxiv-2023-xbf2b
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Manufacturing free-standing porous layers with dynamic hydrogen bubble templating

, Authors: Adrian Mularczyk, Daniel Niblett, Adam Wijpkema, Marc van Maris, Antoni Forner-Cuenca
Version undefined posted 29 August 2023
Posted
Aug 29, 2023
10.26434/chemrxiv-2023-vlkr6
 
Category: Physical Chemistry
,
Working Paper
, Title:

Triplet-triplet annihilation upconversion for calcium sensing

, Authors: Valeriia D. Andreeva, Tingxiang Yang, Irene Regeni, Benjamin Dietzek-Ivanšić, Sylvestre A. Bonnet
Version undefined posted 29 August 2023
Posted
Aug 29, 2023
10.26434/chemrxiv-2023-7p1s5
 
Category: Energy
,
Working Paper
, Title:

Disclosing the interfacial electrolyte structure at Na-insertion electrode materials: origins of desolvation phenomenon

, Authors: Kateryna Goloviznina, Ezzoubair Bendadesse, Ozlem Sel, Jean-Marie Tarascon, Mathieu Salanne
Version undefined posted 29 August 2023
Posted
Aug 29, 2023
10.26434/chemrxiv-2023-7d7tz
 
Category: Nanoscience
,
Working Paper
, Title:

Machine learning-guided high throughput nanoparticle design

, Authors: Ana Ortiz-Perez, Derek van Tilborg, Roy van der Meel, Francesca Grisoni, Lorenzo Albertazzi
Version undefined posted 29 August 2023
Posted
Aug 29, 2023
10.26434/chemrxiv-2023-sqb5c
 
Category: Organic Chemistry
,
Working Paper
, Title:

Carboiodanation of arynes: Organoiodine(III) compounds as nucleophilic organometalloids

, Authors: Chisaki Arakawa, Kazuya Kanemoto, Katsuya Nakai, Chen Wang, Shunya Morohashi, Eunsang Kwon, Shingo Ito, Naohiko Yoshikai
Version undefined posted 29 August 2023
Posted
Aug 29, 2023
10.26434/chemrxiv-2023-knrnb-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Integrating Multiscale and Machine Learning Approaches towards the SAMPL9 LogP Challenge

, Authors: Michael Draper, Asa Waterman, Jonathan Dannatt, Prajay Patel
Version undefined posted 29 August 2023
Posted
Aug 29, 2023
10.26434/chemrxiv-2023-1b5tb
 
Category: Materials Science
,
Review
, Title:

Tough Hydrogels for Load-Bearing Applications

, Authors: Nika Petelinsek, Stefan Mommer
Version undefined posted 29 August 2023
Posted
Aug 29, 2023
10.26434/chemrxiv-2023-jwtdg
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Unveiling an unexpected superoxide-mediated photooxidation mechanism of squalene monohydroperoxides to squalene hydroperoxy cyclic peroxides through ESR and LC-MS/MS analyses

, Authors: Saoussane Khalifa, Masaru Enomoto, Kiyotaka Nakagawa
Version undefined posted 29 August 2023
Posted
Aug 29, 2023
10.26434/chemrxiv-2023-58g14
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predicting Surface Tensions and Electrical Conductivities for High Molecular Weight Ionic Liquid Propellants Using Quantitative Structure-Property Relationships (QSPR)

, Authors: Mark J. Wolf, Steven D. Chambreau, Debasis Sengupta, David A. Newsome, Ghanshyam L. Vaghjiani
Version undefined posted 29 August 2023
Posted
Aug 29, 2023
10.26434/chemrxiv-2023-b8cnj
 
Category: Physical Chemistry
,
Working Paper
, Title:

General rules for the design of molecular photoswitches based on electrocyclization

, Authors: Clàudia Climent, Zhen Xu, Michael O. Wolf, David Casanova
Version undefined posted 29 August 2023
Posted
Aug 29, 2023
10.26434/chemrxiv-2023-8dxvc
 
Category: Catalysis
,
Working Paper
, Title:

Separation of CO2 adsorption and H2 dissociation site in Co and In doped ZrO2 catalyst enhances methanol selectivity in CO2 hydrogenation

, Authors: Nazmul Hasan MD Dostagir, Carlo Robert Tomuschat, Atsushi Fukuoka, Abhijit Shrotri
Version undefined posted 29 August 2023
Posted
Aug 29, 2023
10.26434/chemrxiv-2023-2nmx6
 
Category: Nanoscience
,
Working Paper
, Title:

Facet Engineering for Manipulated Photoluminescence Blinking from Perovskite Nanocrystals

, Authors: Subhadip Ghosh, Mrinalkanti Panda, Debopam Acharjee, Asit Baran Mahato
Version undefined posted 29 August 2023
Posted
Aug 29, 2023
10.26434/chemrxiv-2023-rkkms
 
Category: Energy
,
Working Paper
, Title:

Battery State Prediction through Hybrid Modeling: Integrating Neural Networks with a Single Particle Model

, Authors: Simona Pepe, Lok Shu Kwan, Baptiste Py, Matthew J. Robson, Adeleke Maradesa, Francesco Ciucci
Version undefined posted 29 August 2023
Posted
Aug 29, 2023
10.26434/chemrxiv-2023-g1j8b
 
Category: Nanoscience
,
Working Paper
, Title:

Describing the SAXS Profile of Unilamellar Liposomes via Beating Waves

, Authors: Laura Baraldi, Serena Rosa Alfarano, Flavia Sousa, Raffaele Mezzenga, Barbara Rothen-Rutishaser, Alke Fink, Sandor Balog
Version undefined posted 29 August 2023
Posted
Aug 29, 2023
10.26434/chemrxiv-2023-nsbtp
 
Category: Materials Science
,
Working Paper
, Title:

Lifting Hofmeister’s curse: Impact of cations on diffusion, hydrogen bonding and clustering of water

, Authors: Mario González-Jiménez, Zhiyu Liao, Elen Williams, Klaas Wynne
Version undefined posted 29 August 2023
Posted
Aug 29, 2023
10.26434/chemrxiv-2023-tjjb5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Revisiting Ion-Pair Interactions in Phase Transfer Catalysis: From Pure Ionic Compounds to Real Catalyst Systems

, Authors: Iñigo Iribarren, Eric Mates, Cristina Trujillo
Version undefined posted 29 August 2023
Posted
Aug 29, 2023
10.26434/chemrxiv-2023-zc87c
 
Category: Catalysis
,
Working Paper
, Title:

Unlocking the Chain-Walking Process in Gold Catalysis

, Authors: Vivek W. Bhoyare, Akash G. Tathe, Vincent Gandon, Nitin T. Patil
Version undefined posted 30 August 2023
Posted
Aug 30, 2023
10.26434/chemrxiv-2023-bzz0k-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Extraction Yield Prediction for the Large-Scale Recovery of Botanicals

, Authors: Hart Plommer, Isaiah Betinol, Tom Dupree, Markus Roggen, Jolene Reid
Version undefined posted 30 August 2023
Posted
Aug 30, 2023
10.26434/chemrxiv-2023-v72j0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ion Transport and Inhibitor Binding by human NHE1: Insights from Molecular Dynamics Simulations and Free Energy Calculations

, Authors: Nehad El Salamouni, Benjamin Buckley, Richmond Lee, Marie Ranson, Michael Kelso, Haibo Yu
Version undefined posted 30 August 2023
Posted
Aug 30, 2023
10.26434/chemrxiv-2023-gr260
 
Category: Physical Chemistry
,
Working Paper
, Title:

Comparing the Collision-Induced Dissociation of Trimethyl Lysine+ and Acetyl Lysine-H+

, Authors: George Barnes, Kristopher Kolonko, Kenneth Lucas, Amy Chen, Megan Schubmehl
Version undefined posted 30 August 2023
Posted
Aug 30, 2023
10.26434/chemrxiv-2023-1ld6b
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Multi- and Many-Objective Optimisation: Present and Future in de novo Drug Design

, Authors: Jaqueline S. Angelo, Isabella A. Guedes, Helio J. C. Barbosa, Laurent E. Dardenne
Version undefined posted 30 August 2023
Posted
Aug 30, 2023
10.26434/chemrxiv-2023-q0zdf-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

ORDerly: Datasets and benchmarks for chemical reaction data

, Authors: Daniel Wigh, Joe Arrowsmith, Alexander Pomberger, Kobi Felton, Alexei Lapkin
Version undefined posted 30 August 2023
Posted
Aug 30, 2023
10.26434/chemrxiv-2023-qkjtb-v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Nickel-Catalyzed C(sp3)−O Hydrogenolysis via a Remote Concerted Oxidative Addition and its Application to Degradation of a Bisphenol A-Based Epoxy Resin

, Authors: Yumeng Liao, Kohei Takahashi, Kyoko Nozaki
Version undefined posted 30 August 2023
Posted
Aug 30, 2023
10.26434/chemrxiv-2023-dz9v9-v2
 
Category: Catalysis
,
Review
, Title:

Borataalkenes and the η2-B,C Coordination Mode in Coordination Chemistry and Catalysis

, Authors: Maxwell Eaton, Yuanzhe Zhang, Shih-Yuan Liu
Version undefined posted 30 August 2023
Posted
Aug 30, 2023
10.26434/chemrxiv-2023-zn526
 
Category: Materials Science
,
Working Paper
, Title:

Superhard hexagonal sp3-bonded BN polytypes and BC2N from crystal chemistry and first principles

, Authors: Samir F. Matar, Vladimir L. Solozhenko
Version undefined posted 30 August 2023
Posted
Aug 30, 2023
10.26434/chemrxiv-2023-f05ml
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quasi-direct quantum molecular dynamics: The time-dependent adaptive density-guided approach for potential energy surface construction

, Authors: Nicolai Machholdt Høyer, Ove Christiansen
Version undefined posted 30 August 2023
Posted
Aug 30, 2023
10.26434/chemrxiv-2023-5s80n
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Halogen-Bond-Based Organocatalysis Unveiled: Computational Design and Mechanistic Insights

, Authors: Nika Melnyk, Rica Garcia, Cristina Trujillo
Version undefined posted 30 August 2023
Posted
Aug 30, 2023
10.26434/chemrxiv-2023-03l9n
 
Category: Analytical Chemistry
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Working Paper
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An In Silico Database for Automated Feature Identification of High-Resolution Tandem Mass Spectrometry 13C Trimethylation Enhancement Using Diazomethane (13CTrEnDi)- Modified Lipid Data

, Authors: Joshua Roberts, Christian Rosales, Karl Wasslen, Angela Radnoff, Elena Godbout, Jean-Simon Diallo, Jeffrey Manthorpe, Jeffrey Smith
Version undefined posted 30 August 2023
Posted
Aug 30, 2023
10.26434/chemrxiv-2023-vqqgv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Simulations of DNA-coordinated light emission vs. intramolecular electron transfer: electron donor-acceptor systems with benzo[a]pyrene derivatives

, Authors: Widana Kaushalya, Alice Walker
Version undefined posted 30 August 2023
Posted
Aug 30, 2023
10.26434/chemrxiv-2023-sdrw7
 
Category: Organic Chemistry
,
Working Paper
, Title:

Metal-free Photoinduced Defluorinative Carboxylation of Trifluoromethylalkenes with Formate

, Authors: Fang-Ming Du, Lu-Yu Yan, Ming-Chen Fu
Version undefined posted 30 August 2023
Posted
Aug 30, 2023
10.26434/chemrxiv-2023-5tlbc
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The Active Encounter Complex in Frustrated Lewis Pair Chemistry

, Authors: Alastair Littlewood, Tao Liu, Linjiang Chen, Timothy Barendt, Andrew Jupp
Version undefined posted 30 August 2023
Posted
Aug 30, 2023
10.26434/chemrxiv-2023-kqv80
 
Category: Polymer Science
,
Working Paper
, Title:

Boosting the Reactivity of Bis-lactones to Enable Step-Growth Polymerization at Room Temperature

, Authors: Marta Ximenis, Julien Monot, Elena Gabirondo, Janna Jeschke, Blanca Martin-Vaca, Didier Bourissou, Haritz Sardon
Version undefined posted 30 August 2023
Posted
Aug 30, 2023
10.26434/chemrxiv-2023-4szq8
 
Category: Materials Chemistry
,
Review
, Title:

Machine Learning for Analysis of Experimental Scattering and Spectroscopy Data in Materials Chemistry

, Authors: Andy S. Anker, Keith T. Butler, Raghavendra Selvan, Kirsten Marie Ørnsbjerg Jensen
Version undefined posted 30 August 2023
Posted
Aug 30, 2023
10.26434/chemrxiv-2023-27t53
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Trimethylation enhancement using diazomethane (TrEnDi) enables enhanced detection of glufosinate and 3-(methylphosphinico)propionic acid from complex canola samples

, Authors: Christian Rosales, Krysten Sheedy, Karl Wasslen, Jeffrey Manthorpe, Jeffrey Smith
Version undefined posted 30 August 2023
Posted
Aug 30, 2023
10.26434/chemrxiv-2023-vl805
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Electrochemical Activation and Functionalization of the Uranyl Ion

, Authors: Riddhi Golwankar, Malgorzata Makos, Nathalia Cajiao, Michael Neidig, Allen Oliver, Cynthia Day, Victor Day, Vassiliki-Alexandra Glezakou, James Blakemore
Version undefined posted 30 August 2023
Posted
Aug 30, 2023
10.26434/chemrxiv-2023-gnbpd
 
Category: Energy
,
Working Paper
, Title:

Thermoelectric CO2RR electrolysis

, Authors: Curtis Berlinguette, Abhishek Soni, Xin Lu, Chris Zhou, Sneha Singh
Version undefined posted 30 August 2023
Posted
Aug 30, 2023
10.26434/chemrxiv-2023-5w98m
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Cryptic isomerization in diterpene biosynthesis and the restoration of an evolutionarily defunct P450

, Authors: Zining Li, Baofu Xu, Tyler Alsup, Xiuting Wei, Wenbo Ning, Daniel Icenhour, Michelle Ehrenberger, Ion Ghiviriga, Bao-Doan Giang, Jeffrey Rudolf
Version undefined posted 30 August 2023
Posted
Aug 30, 2023
10.26434/chemrxiv-2023-9mxkc
 
Category: Materials Science
,
Working Paper
, Title:

Minimizing the environmental impacts of plastic through eco-design

, Authors: Bryan James, Collin Ward, Mark Hahn, Steven Thorpe, Christopher Reddy
Version undefined posted 30 August 2023
Posted
Aug 30, 2023
10.26434/chemrxiv-2023-pxlxb
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Fabrication of Porphyrin Based Colorimetric Sensor for the Detection of Liver Cirrhosis Biomarker

, Authors: Anup Gurung, Rushmika Gurung, Priyanka Kumari, Thinley Bhutia, Promodh Poudyal, Gyaltsen Pradhan
Version undefined posted 30 August 2023
Posted
Aug 30, 2023
10.26434/chemrxiv-2023-144cn
 
Category: Materials Chemistry
,
Working Paper
, Title:

Tuning the electrochemical performance of covalent organic framework cathodes for Li- and Mg-based batteries: the influence of electrolyte and binder

, Authors: Olivera Luzanin, Raquel Dantas, Robert Dominko, Jan Bitenc, Manuel Souto
Version undefined posted 30 August 2023
Posted
Aug 30, 2023
10.26434/chemrxiv-2023-ghh52
 
Category: Polymer Science
,
Working Paper
, Title:

Strands vs crosslinks: topology-dependent degradation and regelation of polyacrylate networks synthesised by RAFT polymerisation

, Authors: Frances Dawson, Touseef Kazmi, Peter Roth, Maciej Kopeć
Version undefined posted 30 August 2023
Posted
Aug 30, 2023
10.26434/chemrxiv-2023-xsx7r
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Scalable generalized screening for high-order terms in the many-body expansion: Algorithm, open-source implementation, and demonstration

, Authors: Dustin Broderick, John Herbert
Version undefined posted 30 August 2023
Posted
Aug 30, 2023
10.26434/chemrxiv-2023-qlrqk
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Binding Modes of High Stoichiometry Guest Complexes with a Co8L12 Cage Uncovered by Mass Spectrometry

, Authors: Daniel L. Stares, Cristina Mozaceanu, Michael D. Ward, Christoph A. Schalley
Version undefined posted 30 August 2023
Posted
Aug 30, 2023
10.26434/chemrxiv-2023-98j7g
 
Category: Materials Science
,
Working Paper
, Title:

A simple method for rheological measurements of air sensitive samples

, Authors: Ben Russell, Klaas Wynne
Version undefined posted 30 August 2023
Posted
Aug 30, 2023
10.26434/chemrxiv-2023-w73hw
 
Category: Organic Chemistry
,
Working Paper
, Title:

Umpolung Reactivity of Diazo Arylidene succinimides: Distal C–H Functionalization of α-Thiocarbonyls from the Reactive Carbenoid Center

, Authors: Onkar S. Bankar, Debasish Laha, Kajal B. Meher, Dr. Ramakrishna G. Bhat
Version undefined posted 30 August 2023
Posted
Aug 30, 2023
10.26434/chemrxiv-2023-q8qn0
 
Category: Materials Chemistry
,
Working Paper
, Title:

Open-shell Magnetic States in Alternant and Non-alternant Nanographenes: Conceptions and Misconceptions

, Authors: Aristides Zdetsis
Version undefined posted 30 August 2023
Posted
Aug 30, 2023
10.26434/chemrxiv-2023-mvvbx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

EnzymeMap: Curation, validation and data-driven prediction of enzymatic reactions

, Authors: Esther Heid, Daniel Probst, William H. Green, Georg K. H. Madsen
Version undefined posted 31 August 2023
Posted
Aug 31, 2023
10.26434/chemrxiv-2023-jzw9w-v2
 
Category: Catalysis
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Working Paper
, Title:

Secondary-Sphere Preorganization by an NHC-Pyridonate Ligand Enables Nickel-Catalyzed Hydroboration of Nitriles

, Authors: Medina Afandiyeva, Xijue Wu, William Brennessel, Abhishek Kadam, Caitlyn Rose Kennedy
Version undefined posted 31 August 2023
Posted
Aug 31, 2023
10.26434/chemrxiv-2023-ks784
 
Category: Polymer Science
,
Working Paper
, Title:

Covalent adaptable networks through dynamic N,S-acetal chemistry: toward recyclable CO2-based thermosets

, Authors: Thomas Habets, Guillem Seychal, Marco Caliari, Jean-Marie Raquez, Haritz Sardon, Bruno Grignard, Christophe Detrembleur
Version undefined posted 31 August 2023
Posted
Aug 31, 2023
10.26434/chemrxiv-2023-rf8dp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Data-driven Discovery of Potent Small Molecule Ice Recrystallisation Inhibitors

, Authors: Matthew T. Warren, Caroline I. Biggs, Akalabya Bissoyi, Matthew I. Gibson, Gabriele C. Sosso
Version undefined posted 31 August 2023
Posted
Aug 31, 2023
10.26434/chemrxiv-2023-gvvk0
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Food Chemicals and Epigenetic Targets: Assembling an Epi Food Chemical Database

, Authors: K. Eurídice Juárez-Mercado, Juan F. Avellaneda-Tamayo, Hassan Villegas-Quintero, Ana L. Chávez-Hernández, Claudia Daniela López-López, José L. Medina-Franco
Version undefined posted 31 August 2023
Posted
Aug 31, 2023
10.26434/chemrxiv-2023-drxvm-v2
 
Category: Energy
,
Working Paper
, Title:

Origins and importance of intragranular cracking in layered lithium transition metal oxide cathodes

, Authors: Jędrzej Morzy, Wesley Dose, Per Erik Vullum, May Ching Lai, Amoghavarsha Mahadevegowda, Michael De Volder, Caterina Ducati
Version undefined posted 31 August 2023
Posted
Aug 31, 2023
10.26434/chemrxiv-2023-b86zb
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Passive permeability controls synthesis for the allelochemical sorgoleone in sorghum root exudate

, Authors: Saad Raza, Troy Sievertsen, Sakiko Okumoto, Josh Vermaas
Version undefined posted 31 August 2023
Posted
Aug 31, 2023
10.26434/chemrxiv-2023-88l2m
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Strategies to enhance figures of merit in ICP-ToF-MS

, Authors: Thomas Lockwood, Raquel Gonzalez de Vega, Ziqing Du, Lukas Schlatt, Xiaoxue Xu, David Clases
Version undefined posted 31 August 2023
Posted
Aug 31, 2023
10.26434/chemrxiv-2023-326fj
 
Category: Polymer Science
,
Working Paper
, Title:

Functional Polyester Synthesis from CO2, Butadiene and Epoxides

, Authors: Yajun Zhao, Xiaohui Zhang, Zhuang Li, Shan Tang
Version undefined posted 31 August 2023
Posted
Aug 31, 2023
10.26434/chemrxiv-2023-wqmdv
 
Category: Catalysis
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Working Paper
, Title:

Designing Electrocatalysts for Hydrogen Evolution in Saline Electrolyte Using Rapid Synthesis on Carbon Paper Supports

, Authors: Connor Sullivan, Sangmin Jeong, Melissa King, Michael Ross
Version undefined posted 31 August 2023
Posted
Aug 31, 2023
10.26434/chemrxiv-2023-59xhv
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Nanodiamond-based hyperpolarization for in-situ magic-angle-spinning nuclear magnetic resonance spectroscopy of proteins

, Authors: Ken Kato, Hiroki Takahashi, Hajime Tamaki, Toshimichi Fujiwara, Yoh Matsuki
Version undefined posted 31 August 2023
Posted
Aug 31, 2023
10.26434/chemrxiv-2023-x9m17-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Solvation of Nanoions in Aqueous Solutions

, Authors: Philipp Dullinger, Dominik Horinek
Version undefined posted 31 August 2023
Posted
Aug 31, 2023
10.26434/chemrxiv-2023-pbr32
 
Category: Materials Chemistry
,
Working Paper
, Title:

Alternative synthetic routes for the encapsulation of proteins: overcoming the elusive mineralization of HKUST-1 in water

, Authors: Jesús Cases Díaz, Mónica Giménez-Marqués
Version undefined posted 31 August 2023
Posted
Aug 31, 2023
10.26434/chemrxiv-2023-w3mmv
 
Category: Materials Science
,
Working Paper
, Title:

Evolution-guided Bayesian optimization for constrained multi-objective optimization in self-driving labs

, Authors: Andre KY Low, Flore Mekki-Berrada, Aleksandr Ostudin, Jiaxun Xie, Eleonore Vissol-Gaudin, Yee-Fun Lim, Abhishek Gupta, Qianxiao Li, Yew Soon Ong, Saif A Khan, Kedar Hippalgaonkar
Version undefined posted 31 August 2023
Posted
Aug 31, 2023
10.26434/chemrxiv-2023-wcf6x
 
Category: Organic Chemistry
,
Working Paper
, Title:

3,3-Bis[1-(trifluoromethylsulfonyl)-1,4-dihydropyridin-4-yl]benzofuran-2(3H)-one

, Authors: Jeremy Robertson, Linden Schrecker
Version undefined posted 31 August 2023
Posted
Aug 31, 2023
10.26434/chemrxiv-2023-rxtk7
 
Category: Energy
,
Review
, Title:

Metal-Organic Framework Supercapacitors: Challenges and Opportunities

, Authors: Seung-Jae Shin, Jamie Gittins, Chloe Balhatchet, Aron Walsh, Alexander Forse
Version undefined posted 31 August 2023
Posted
Aug 31, 2023
10.26434/chemrxiv-2023-nnw1v-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Off-stoichiometry, Vacancy Trapping and Pseudo-irreversible First-cycle Capacity in LiNiO2

, Authors: Sabrina Sicolo, Marcel Sadowski, Kilian Vettori, Matteo Bianchini, Juergen Janek, Karsten Albe
Version undefined posted 31 August 2023
Posted
Aug 31, 2023
10.26434/chemrxiv-2023-hkmsn-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Unlocking the Reactivity of Diazo Compounds on Red Light with the Use of Photochemical Tools

, Authors: Dorota Gryko, Orłowska Katarzyna, Klaudia Łuczak, Piotr Krajewski, Joao V. Santiago, Katarzyna Rybicka-Jasińska
Version undefined posted 31 August 2023
Posted
Aug 31, 2023
10.26434/chemrxiv-2023-mfltj
 
Category: Materials Science
,
Working Paper
, Title:

Utilizing Machine Learning to Optimize Metal-Organic Framework-Derived Polymer Membranes for Gas Separation

, Authors: Lena Pilz, Carsten Natzeck, Jonas Wohlgemuth, Nina Scheuermann, Simon Spiegel, Simon Oßwald, Alexander Knebel, Stefan Bräse, Christof Wöll, Manuel Tsotsalas, Nicholaus Prasetya
Version undefined posted 31 August 2023
Posted
Aug 31, 2023
10.26434/chemrxiv-2023-hc4cq
 
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