Cambridge Open Engage home
What is Cambridge Open Engage?
How to Submit
Browse
About
News [opens in a new tab]
2025
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
Category: Organic Chemistry
,
Working Paper
, Title:

Crystallization-induced Diastereomeric Transformation of Chiral Ozanimod Key Intermediate using Homogeneous Ir-based Racemization Catalyst

, Authors: Ryusei Oketani, Koki Shiohara, Ichiro Hisaki
Version undefined posted 02 May 2024
Posted
May 02, 2024
10.26434/chemrxiv-2024-rmkk7-v2
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

In silico chemical experiments in the Age of AI: From quantum chemistry to machine learning and back

, Authors: Abdulrahman Aldossary, Jorge Arturo Campos-Gonzalez-Angulo, Sergio Pablo-Garcia, Shi Xuan Leong, Ella Miray Rajaonson, Luca Thiede, Gary Tom, Andrew Wang, Davide Avagliano, Alan Aspuru-Guzik
Version undefined posted 02 May 2024
Posted
May 02, 2024
10.26434/chemrxiv-2024-1v269-v2
 
Category: Materials Science
,
Working Paper
, Title:

Photopatternable, Degradable, and Performant Polyimide Network Substrates for E-Waste Mitigation

, Authors: Caleb Reese, Grant Musgrave, Jenn Wong, Wenyang Pan, John Uehlin, Mason Zadan, Omar Awartani, Thomas Wallin, Chen Wang
Version undefined posted 02 May 2024
Posted
May 02, 2024
10.26434/chemrxiv-2024-6q8nf
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Prebiotic nanoscale cavity formation: GABA-induced exfoliation in Ca-montmorillonite

, Authors: Orr Rose Bezaly, Annemieke Petrignani, Helen E. King
Version undefined posted 02 May 2024
Posted
May 02, 2024
10.26434/chemrxiv-2024-r9hwp-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Influence of Strong pi-Acceptor Ligands on Cr-K-edge X-Ray Absorption Spectral Signatures and Consequences on Interpretation of Surface Sites in the Phillips Catalyst

, Authors: Yuya Kakiuchi, Svetlana Shapovalova, Bogdan Protsenko, Sergey Guda, Olga V. Safonova, Alexander Guda, Christophe Copéret
Version undefined posted 02 May 2024
Posted
May 02, 2024
10.26434/chemrxiv-2023-9ggbk-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective Alkylarylation of Olefins with Aliphatic C−H Bonds via Asymmetric Paired Oxidative and Reductive Catalysis

, Authors: Long Zou, Xinyue Zheng, Xuezheng Yi, qingquan lu
Version undefined posted 02 May 2024
Posted
May 02, 2024
10.26434/chemrxiv-2024-vz46b
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Molecular Docking in Drug Discovery: Techniques, Applications, and Advancements

, Authors: Cinthia Aguiar, Ihosvany Camps
Version undefined posted 02 May 2024
Posted
May 02, 2024
10.26434/chemrxiv-2024-gmhtx
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Acoustic Loudness Factor: An Experimental Parameter for Benchmarking Small Molecule Photoacoustic Probes

, Authors: Frederik Brøndsted, Harry Shield, Jerimiah Moore, Xinqi Zhou, Yuan Fang, Cliff Stains
Version undefined posted 02 May 2024
Posted
May 02, 2024
10.26434/chemrxiv-2024-7cbk2
 
Category: Polymer Science
,
Working Paper
, Title:

Design and Manufacturing of Exact Electrospinning Collector

, Authors: Kvan Jelodare, Afra Hadjizadeh, Alireza Khodabandeh
Version undefined posted 02 May 2024
Posted
May 02, 2024
10.26434/chemrxiv-2024-ctv9p
 
Category: Physical Chemistry
,
Working Paper
, Title:

Towards the Atomic-Level Analysis of Ground-State Electronic Structures of Solid Materials via Prediction from Core-Loss Spectra

, Authors: Izumi Takahara, Kiyou Shibata, Teruyasu Mizoguchi
Version undefined posted 02 May 2024
Posted
May 02, 2024
10.26434/chemrxiv-2024-5jl5n
 
Category: Physical Chemistry
,
Working Paper
, Title:

Fast Collective Hydrogen-Bond Dynamics in Hexafluoroisopropanol Related to its Chemical Activity

, Authors: Federico Caporaletti, Lucas Gunkel, María Ángeles Fernández-Ibáñez, Johannes Hunger, Sander Woutersen
Version undefined posted 02 May 2024
Posted
May 02, 2024
10.26434/chemrxiv-2024-jhhtl
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Protein Cleavage Platform Based on Selective Formylation at Cysteine Residues

, Authors: Naoki Zenmyo, Yuya Matsumoto, Akihiro Yasuda, Shohei Uchinomiya, Naoya Shindo, Kaori Sasaki-Tabata, Tomonori Tamura, Itaru Hamachi, Akio Ojida
Version undefined posted 02 May 2024
Posted
May 02, 2024
10.26434/chemrxiv-2024-cnt58
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of β-(Hetero)aryl Ketones via Ligand-Enabled Nondirected C−H Alkylation

, Authors: Yogesh Bairagi, sandip porey, Sai V. C. Vummaleti, Xinglong Zhang, Goutam Kumar Lahiri, Debabrata Maiti
Version undefined posted 02 May 2024
Posted
May 02, 2024
10.26434/chemrxiv-2024-cflvv
 
Category: Organic Chemistry
,
Working Paper
, Title:

C1-4 Alkylation of Aryl Bromides with Light Alkanes enabled by Metallaphotocatalysis in Flow

, Authors: Antonio Pulcinella, Prakash Tiwari, Alberto Luridiana, Ken Yamazaki, Daniele Mazzarella, Akshay Sadhoe, Antonella Alfano, Eveline Tiekink, Trevor Hamlin, Timothy Noel
Version undefined posted 02 May 2024
Posted
May 02, 2024
10.26434/chemrxiv-2024-7mk1c
 
Category: Catalysis
,
Working Paper
, Title:

Organocatalytic hydroboration of carbonyl compounds promoted by choline-based ionic liquids

, Authors: Barbara Krupa, Mateusz Nowicki, Paweł Huninik, Jakub Szyling, Jedrzej Walkowiak
Version undefined posted 02 May 2024
Posted
May 02, 2024
10.26434/chemrxiv-2024-z8lqq
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Unified Flow Strategy for the Preparation and Use of Trifluoromethyl-heteroatom Anions

, Authors: Mauro Spennacchio, Miguel Bernus, Jelena Stanic, Daniele Mazzarella, Marco Colella, James Douglas, Omar Boutureira, Timothy Noel
Version undefined posted 02 May 2024
Posted
May 02, 2024
10.26434/chemrxiv-2024-3bqt6
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Analysis of the technical and economic viability of upcycling sustainable fish waste for bioproduct production

, Authors: Oseweuba Valentine Okoro, Lei Nei, J.F.M. Denayer, Keikhosro Karimi, Amin Shavandi
Version undefined posted 02 May 2024
Posted
May 02, 2024
10.26434/chemrxiv-2024-jpz9c
 
Category: Polymer Science
,
Review
, Title:

Application of Polymer Brush-Shells on Nanoparticles for Controlling Interaction with Serum

, Authors: Carlos Pavón, Edmondo M. Benetti, Francesca Lorandi
Version undefined posted 02 May 2024
Posted
May 02, 2024
10.26434/chemrxiv-2024-53dsj
 
Category: Organic Chemistry
,
Working Paper
, Title:

Mechanochemically-Driven Self-Assembly of a Chiral Mono-Biotinylated Hemicucurbit[8]uril

, Authors: Elina Suut-Tuule, Tatsiana Jarg, Priit Tikker, Ketren-Marlein Lootus, Jevgenija Martõnova, Rauno Reitalu, Lukaš Ustrnul, James Ward, Vitalijs Rjabovs, Kirill Shubin, Jagadeesh V. Nallaparaju, Marko Vendelin, Sergei Preis, Mario Öeren, Kari Rissanen, Dzmitry Kananovich, Riina Aav
Version undefined posted 02 May 2024
Posted
May 02, 2024
10.26434/chemrxiv-2024-1c3xs
 
Category: Materials Chemistry
,
Working Paper
, Title:

Correlating the Structure of Quinone-Functionalized Carbons with Electrochemical CO2 Capture Performance

, Authors: Niamh Hartley, Zhen Xu, Thomas Kress, Alexander Forse
Version undefined posted 02 May 2024
Posted
May 02, 2024
10.26434/chemrxiv-2024-ltvf9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Molecular Environment Modulates CO2 Liberation from Carboxy-Biotin

, Authors: Juliana A. Murillo-Lopez, Nery Villegas-Escobar, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez
Version undefined posted 02 May 2024
Posted
May 02, 2024
10.26434/chemrxiv-2024-4g15q
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Ice recrystallization inhibition activity of chemically defined carrageenans

, Authors: Julia Hale, Alisa Furch, Julian Gerhäuser, Volker Gaukel, Daniel Wefers
Version undefined posted 02 May 2024
Posted
May 02, 2024
10.26434/chemrxiv-2024-c1lgk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Bioorthogonal Precision Tool for human N-acetylglucosaminyltransferase V

, Authors: Yu Liu, Ganka Bineva-Todd, Richard Meek, Laura Mazo, Beatriz Piniello, Olga Moroz, Nadima Begum, Andre Ohara, Chloe Roustan, Sara Tomita, Svend Kjaer, Karen Polizzi, Carme Rovira, Gideon Davies, Benjamin Schumann
Version undefined posted 02 May 2024
Posted
May 02, 2024
10.26434/chemrxiv-2024-856gt
 
Category: Catalysis
,
Working Paper
, Title:

Steady redox and energy homeostasis enabled by photocatalytic material-microbial interfaces

, Authors: Xun Guan, Sevcan Erşan, Yongchao Xie, Junyoung Park, Chong Liu
Version undefined posted 02 May 2024
Posted
May 02, 2024
10.26434/chemrxiv-2024-xzkg8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Chemically Accurate Singlet-Triplet Gaps of Arylcarbenes from Local Hybrid Density Functionals

, Authors: Robin Grotjahn, Justin Purnomo, Dayun Jin, Nicolas Lutfi, Filipp Furche
Version undefined posted 03 May 2024
Posted
May 03, 2024
10.26434/chemrxiv-2023-g69tm-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Assessment of Anharmonicities in Clusters: Developing and Validating a Minimum-Information Partition Function

, Authors: Roope Halonen
Version undefined posted 03 May 2024
Posted
May 03, 2024
10.26434/chemrxiv-2024-48m91-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Redox-detecting deep learning for mechanism discernment in multi-redox cyclic voltammograms

, Authors: Benjamin Hoar, Weitong Zhang, Yuanzhou Chen, Jingwen Sun, Hongyuan Sheng, Yucheng Zhang, Jenny Yang, Cyrille Costentin, Quanquan Gu, Chong Liu
Version undefined posted 03 May 2024
Posted
May 03, 2024
10.26434/chemrxiv-2023-r2v1k-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

A method for separating and quantifying organic and inorganic ice nucleating substances in atmospheric samples based on density gradient centrifugation

, Authors: Soleil E. Worthy, Lanxiadi Chen, Gurcharan K. Uppal, Yu Xi, Vakshan Varatharajah, Marie Line Torrijos, Anne Fuertes, Runqiu Song, Qianqian Zhang, Joyce Huang, Allan K. Bertram
Version undefined posted 03 May 2024
Posted
May 03, 2024
10.26434/chemrxiv-2024-x8t26-v2
 
Category: Catalysis
,
Working Paper
, Title:

Cobalt(I) Pincer Complexes as Catalysts for CO2 Hydrogenation to Formate

, Authors: Wenzhi Yao, Chance Boudreaux, Megan Wysocki, Md Kausar Ahmed, Fengrui Qu, Elizabeth Papish
Version undefined posted 03 May 2024
Posted
May 03, 2024
10.26434/chemrxiv-2024-sw83b-v2
 
Category: Chemical Education
,
Working Paper
, Title:

Electrospinning as fascinating platform for teaching applied polymer science with safe and sustainable experiments

, Authors: Jessica Noll, Felix Leven, Johannes Limberg, Christoph Weidmann, Rainer Ostermann
Version undefined posted 03 May 2024
Posted
May 03, 2024
10.26434/chemrxiv-2024-j067j-v2
 
Category: Catalysis
,
Working Paper
, Title:

The Influence of Electron Donors on the Charge Transfer Dynamics of Carbon Nanodots in Photocatalytic Systems

, Authors: Stuart Macpherson, Takashi Lawson, Anna Abfalterer, Paolo Andrich, Ava Lage, Erwin Reisner, Tijmen Euser, Samuel Stranks, Alexander Gentleman
Version undefined posted 03 May 2024
Posted
May 03, 2024
10.26434/chemrxiv-2024-ljht5-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective SN1-type Reaction via Electrochemically Generated Chiral α-Imino Carbocation Intermediate

, Authors: Qifeng Lin, Yingdong Duan, Yao Li, Ruijun Jian, Kai Yang, Zongbin Jia, Yu Xia, Long Zhang, Sanzhong Luo
Version undefined posted 03 May 2024
Posted
May 03, 2024
10.26434/chemrxiv-2023-xtv4f-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

First-principles Modeling of the Absorption spectrum of Crystal Violet in Solution - The Importance of Environmentally-driven Symmetry Breaking

, Authors: Dayana Bashirova, Tim Zuehlsdorff
Version undefined posted 03 May 2024
Posted
May 03, 2024
10.26434/chemrxiv-2024-lv9db-v2
 
Category: Catalysis
,
Working Paper
, Title:

From poison to promotor –unique Rh4 structural motifs in supported rhodium sulphides as hydroformylation catalysts

, Authors: Arjun Neyyathala, Edvin Fako, Sandip De, Daria Gashnikova, Florian Maurer, Jan-Dierk Grunwaldt, Stephan A. Schunk, Schirin Hanf
Version undefined posted 03 May 2024
Posted
May 03, 2024
10.26434/chemrxiv-2024-8cxlz-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Ligand-induced self-assembly of twisted two-dimensional halide perovskites

, Authors: Jonghee Yang, Addis S. Fuhr, Kevin M. Roccapriore, Bogdan Dryzhakov, Bin Hu, Bobby G. Sumpter, Sergei V. Kalinin, Mahshid Ahmadi
Version undefined posted 03 May 2024
Posted
May 03, 2024
10.26434/chemrxiv-2024-wwwb9
 
Category: Organic Chemistry
,
Working Paper
, Title:

Esterification of Carboxylic Acids utilizing Eosin Y as a Photoacid Catalyst

, Authors: Jaya Tripathi, Harshita Gupta, Anuj Sharma
Version undefined posted 03 May 2024
Posted
May 03, 2024
10.26434/chemrxiv-2024-2s03p
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Communication: Efficient Approximate Screening Techniques for Integrals over London Atomic Orbitals

, Authors: Simon Blaschke, Stella Stopkowicz, Ansgar Pausch
Version undefined posted 03 May 2024
Posted
May 03, 2024
10.26434/chemrxiv-2024-4zgnh
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

T-Shaped Nickel Metalloradical Bearing a Phenalenyl-Based Tridentate Ligand

, Authors: Hikaru Noguchi, Takuya Kodama, Soichi Kikkawa, Seiji Yamazoe, Mamoru Tobisu
Version undefined posted 03 May 2024
Posted
May 03, 2024
10.26434/chemrxiv-2024-39t04
 
Category: Catalysis
,
Working Paper
, Title:

Selective and efficient detoxification of sulfur mustard gas analogues with H2O2 using bioinspired Mo and W dithiolene catalysts

, Authors: Beria Tanriover, S. M. Supundrika Subasinghe, Neal Mankad
Version undefined posted 03 May 2024
Posted
May 03, 2024
10.26434/chemrxiv-2024-32t9j
 
Category: Catalysis
,
Working Paper
, Title:

A One Carbon Linchpin for Rh(III)-Catalyzed, C(sp3)-Directed C–H Annulation

, Authors: Michael Hollerbach, Eleda Plouch, Samantha Velazquez, Simon Blakey
Version undefined posted 03 May 2024
Posted
May 03, 2024
10.26434/chemrxiv-2024-m4kpm
 
Category: Materials Chemistry
,
Working Paper
, Title:

Fast-Charging Lithium Iron Phosphate Cathodes by Flash Carbon Coating

, Authors: Jinhang Chen, Obinna Onah, Yi Cheng, Karla Silva, Chi Choi, Weiyin Chen, Shichen Xu, Lucas Eddy, Yimo Han, Boris Yakobson, Yufeng Zhao, James Tour
Version undefined posted 03 May 2024
Posted
May 03, 2024
10.26434/chemrxiv-2024-7325z
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis Facilitates in vitro Reconstitution of SgvP, the C–S Bond Forming P450 in Griseoviridin Biosynthesis

, Authors: Carter Stout, Hans Renata
Version undefined posted 03 May 2024
Posted
May 03, 2024
10.26434/chemrxiv-2024-jt6g5
 
Category: Physical Chemistry
,
Working Paper
, Title:

Magic Numbers in Formic Acid Water Clusters Revealed by VUV Photoionization Mass Spectrometry and Density Functional Calculations

, Authors: Amit Daniely, Nevo Levy, Omri Sheffer, Anna Wannenmacher, Edwin Joseph, Oleg Kostko, Musahid Ahmed, Tamar Stein
Version undefined posted 03 May 2024
Posted
May 03, 2024
10.26434/chemrxiv-2024-0s7px
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Development of a desorption electrospray ionization –multiple-reaction-monitoring mass spectrometry (DESI-MRM) workflow for spatially mapping oxylipins in pulmonary tissue

, Authors: Matthew Smith, Mu Nie, Mikael Adner, Jesper Säfholm, Craig Wheelock
Version undefined posted 03 May 2024
Posted
May 03, 2024
10.26434/chemrxiv-2024-1x3jv
 
Category: Physical Chemistry
,
Working Paper
, Title:

Chemically Reversible Translational Moiré Superlattice Formations in the 2D Films of Zinc-Phthalate Complex

, Authors: Archismita Hajra, Arun Chattopadhyay
Version undefined posted 03 May 2024
Posted
May 03, 2024
10.26434/chemrxiv-2024-zl25d
 
Category: Materials Chemistry
,
Working Paper
, Title:

Active learning of ligands that enhance perovskite nanocrystal luminescence

, Authors: Min A Kim, Qianxiang Ai, Alexander J. Norquist, Joshua Schrier, Emory M Chan
Version undefined posted 03 May 2024
Posted
May 03, 2024
10.26434/chemrxiv-2024-b9rw6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Investigating the Properties of Fatty Acid-based Ionic Liquids: Advancement in AMOEBA Force Field

, Authors: Sahar Heidari, Hedieh Torabifard
Version undefined posted 03 May 2024
Posted
May 03, 2024
10.26434/chemrxiv-2024-3rr2d
 
Category: Materials Science
,
Working Paper
, Title:

Intermetallic particles distribution in 7XXX series aluminium alloy substrate impacts cathodic stability of silicate sealed anodized oxide

, Authors: Florian Raffin, Maxime Magnan, Antoine Seyeux, Sandrine Zanna, Jaques Echouard, Jolanta Światowska, Polina Volovitch
Version undefined posted 03 May 2024
Posted
May 03, 2024
10.26434/chemrxiv-2024-g70d0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An atomistic picture on build-up and degradation reactions in area-selective atomic layer deposition with a small molecule inhibitor

, Authors: Paul Philipp Wellmann, Fabian Pieck, Ralf Tonner-Zech
Version undefined posted 03 May 2024
Posted
May 03, 2024
10.26434/chemrxiv-2024-jqz3r
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Preparation and biochemical evaluation of diallyl-thiosulfinate/polyoxyethylene conjugated pH-responsive micelle with enhanced stability, hydrosolubility and antibacterial properties

, Authors: Souptik Bhattacharya, Sayamdipta DasChowdhury
Version undefined posted 03 May 2024
Posted
May 03, 2024
10.26434/chemrxiv-2024-l76ph-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Unraveling Surface Chemistry of SnO2 Through Formation of Charged Oxygen Species and Oxygen Vacancies

, Authors: Maliheh Shaban Tameh, Wayne L. Gladfelter, Jason Goodpaster
Version undefined posted 03 May 2024
Posted
May 03, 2024
10.26434/chemrxiv-2024-22mgk-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Resonance Theory of Vibrational Strong Coupling Enhanced Polariton Chemistry

, Authors: Wenxiang Ying, Pengfei Huo
Version undefined posted 03 May 2024
Posted
May 03, 2024
10.26434/chemrxiv-2024-sl6lt-v2
 
Category: Energy
,
Working Paper
, Title:

Fueling from the Electrochemistry of Halide Solid Electrolytes

, Authors: Branimir Stamenkovic, Ying Shirley Meng, Philippe Moreau, Joel GAUBICHER
Version undefined posted 03 May 2024
Posted
May 03, 2024
10.26434/chemrxiv-2024-d8rpg
 
Category: Analytical Chemistry
,
Working Paper
, Title:

MSIGen: An Open-Source Python Package for Processing and Visualizing Mass Spectrometry Imaging Data

, Authors: Emerson Hernly, Hang Hu, Julia Laskin
Version undefined posted 06 May 2024
Posted
May 06, 2024
10.26434/chemrxiv-2024-brc8d
 
Category: Catalysis
,
Working Paper
, Title:

Synergistic Photoenzymatic Catalysis Enables Synthesis of a-Tertiary Amino Acids Using Threonine Aldolases

, Authors: Yao Ouyang, Claire Page, Catherine Bilodeau, Todd Hyster
Version undefined posted 06 May 2024
Posted
May 06, 2024
10.26434/chemrxiv-2024-ww79v
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Controlling the crystal packing and morphology of metal–organic macrocycles through side-chain modification

, Authors: Leo Zasada, Phuong Le, Audrey Hill, Ryan Shafranek, Dianne Xiao
Version undefined posted 06 May 2024
Posted
May 06, 2024
10.26434/chemrxiv-2024-q9h7c
 
Category: Energy
,
Working Paper
, Title:

Bipolar membrane capacitive deionization for the selective capture of lithium ions from brines and conversion to lithium hydroxide

, Authors: Tanmay Kulkarni, Aliya Muhammad I Al Dhamen, Xiaoliu Zhang, Chan-Wen Chiu, Hanrui Zhang, Feifei Shi, Revati Kumar, Christopher Arges
Version undefined posted 06 May 2024
Posted
May 06, 2024
10.26434/chemrxiv-2024-2w9ph
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Transfer learning for Heterocycle Synthesis Prediction

, Authors: Ewa Wieczorek, Joshua W. Sin, Matthew T. O. Holland, Liam Wilbraham, Victor S. Perez, Anthony Bradley, Dominik Miketa, Paul E. Brennan, Fernanda Duarte
Version undefined posted 06 May 2024
Posted
May 06, 2024
10.26434/chemrxiv-2024-ngqqg
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Lighting Up Industrial Mechanochemistry: Real-Time In Situ Monitoring of Reactive Extrusion Using Energy-Dispersive X-Ray Diffraction

, Authors: Nikita Gugin, Kirill Yusenko, Andrew King, Klas Meyer, Dominik Al-Sabbagh, Jose A. Villajos, Franziska Emmerling
Version undefined posted 06 May 2024
Posted
May 06, 2024
10.26434/chemrxiv-2024-7pm7d
 
Category: Catalysis
,
Working Paper
, Title:

Glutamate “flick” enables proton tunneling during fast redox biocatalysis

, Authors: Stephen B. Carr, Wangzhe Li, Kin Long Wong, Rhiannon M. Evans, Sophie E. T. Kendall-Price, Kylie A. Vincent, Philip A. Ash
Version undefined posted 06 May 2024
Posted
May 06, 2024
10.26434/chemrxiv-2024-mn36l
 
Category: Catalysis
,
Working Paper
, Title:

Gold-Catalyzed 1,2-Carboxyarylation of Alkenes

, Authors: Tanmayee Nanda, Avishek Das, Prafulla Bera, Nitin T Patil
Version undefined posted 06 May 2024
Posted
May 06, 2024
10.26434/chemrxiv-2024-wnnw2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Leveraging natural language processing to curate the tmCAT, tmPHOTO, tmBIO, and tmSCO datasets of functional transition metal complexes

, Authors: Ilia Kevlishvili, Roland St. Michel, Aaron Garrison, Jacob Toney, Husain Adamji, Haojun Jia, Heather Kulik
Version undefined posted 06 May 2024
Posted
May 06, 2024
10.26434/chemrxiv-2024-vx95v
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure-guided discovery of orexin receptor-binding PET ligands

, Authors: Katharina Distler, Simone Maschauer, Eduard Neu, Harald Hübner, Jürgen Einsiedel, Olaf Prante, Peter Gmeiner
Version undefined posted 06 May 2024
Posted
May 06, 2024
10.26434/chemrxiv-2024-r63tb
 
Category: Materials Science
,
Working Paper
, Title:

Distribution of Single-Particle Resonances Determines Plasmonic Response of Disordered Nanoparticle Ensembles

, Authors: Zachary M. Sherman, Delia J. Milliron, Thomas M. Truskett
Version undefined posted 06 May 2024
Posted
May 06, 2024
10.26434/chemrxiv-2024-05z1q-v2
 
Category: Catalysis
,
Working Paper
, Title:

Additive-free Pd/In2O3 Catalyzed N-methylation of Primary Amides using Formic Acid

, Authors: Idir Benaissa, Kassiogé Dembélé, Thibault Cantat, Caroline Genre
Version undefined posted 06 May 2024
Posted
May 06, 2024
10.26434/chemrxiv-2024-m560q-v2
 
Category: Energy
,
Working Paper
, Title:

Cation-Dependent Solvation Behavior of Aqueous Triflate Electrolytes

, Authors: Glenn Pastel, Travis Pollard, Oleg Borodin, Marshall Schroeder, Kang Xu
Version undefined posted 06 May 2024
Posted
May 06, 2024
10.26434/chemrxiv-2024-m6b8n
 
Category: Physical Chemistry
,
Working Paper
, Title:

Resonance Effects from Substituents on L-Type Ligands Mediate Synthetic Control of Gold Nanocluster Frontier Orbital Energies

, Authors: Hanna Morales Hernández, Satoshi Ohtsuka, Arshad Mehmood, Jake Bordenca, Wangshu Wen, Benjamin Levine, Christopher Johnson
Version undefined posted 06 May 2024
Posted
May 06, 2024
10.26434/chemrxiv-2024-csv33
 
Category: Materials Chemistry
,
Working Paper
, Title:

Oxygen dimerization as a defect-driven process in bulk LiNiO2

, Authors: Alexander G. Squires, Lavan Ganeshkumar, Seán R. Kavanagh, Christopher N. Savory, David O. Scanlon
Version undefined posted 06 May 2024
Posted
May 06, 2024
10.26434/chemrxiv-2024-lcmkj
 
Category: Organic Chemistry
,
Working Paper
, Title:

Hetero-Polycyclic Aromatic Systems: A Data-Driven Investigation of Structure-Property Relationships

, Authors: Sabyasachi Chakraborty, Eduardo Mayo Yanes, Renana Gershoni-Poranne
Version undefined posted 06 May 2024
Posted
May 06, 2024
10.26434/chemrxiv-2024-cp1h5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational Analysis of Fully Activated Orexin Receptor 2 Across Various Thermodynamic Ensembles with Surface Tension Monitoring

, Authors: Rafael Dolezal
Version undefined posted 06 May 2024
Posted
May 06, 2024
10.26434/chemrxiv-2024-7l33t
 
Category: Catalysis
,
Working Paper
, Title:

Highly Stereoselective Radical Cyclopropanation of Olefins via Cobaloxime-Based Metalloradical Catalysis

, Authors: Liming Tan, McKay Boehme, Lorenzo Papworth, Keyang Wu, Gang Li
Version undefined posted 06 May 2024
Posted
May 06, 2024
10.26434/chemrxiv-2024-67xzs
 
Category: Physical Chemistry
,
Working Paper
, Title:

Simulating Metal-Imidazole Complexes

, Authors: Zhen Li, Subhamoy Bhowmik, Luca Sagresti, Guiseppe Brancato, Madelyn Smith, David Benson, Pengfei Li, Kenneth Merz
Version undefined posted 06 May 2024
Posted
May 06, 2024
10.26434/chemrxiv-2024-l39zx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

CosolvKit: a versatile tool for cosolvent MD preparation and analysis

, Authors: Niccolo Bruciaferri, Jerome Eberhardt, Manuel A. Llanos, Johannes R. Loeffler, Matthew Holcomb, Monica L. Fernandez-Quintero, Diogo Santos-Martins, Andrew B. Ward, Stefano Forli
Version undefined posted 06 May 2024
Posted
May 06, 2024
10.26434/chemrxiv-2024-rmsnj
 
Category: Catalysis
,
Working Paper
, Title:

Relative Generality and Risk: Quantitative Measures For Broad Catalyst Success

, Authors: Michal Sanocki, Hayley Russell, Jasemine Handjaya, Jolene Reid
Version undefined posted 06 May 2024
Posted
May 06, 2024
10.26434/chemrxiv-2024-h5sw5
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Carbon Dioxide Capture by Niobium Polyoxometalate Fragments

, Authors: Zhiwei Mao, Mokhtar Rashwan, Eduard Garrido-Ribo, Makenzie Nord, Lev Zakharov, Wesley Surta, Ahmet Uysal, May Nyman
Version undefined posted 06 May 2024
Posted
May 06, 2024
10.26434/chemrxiv-2024-nxrfz
 
Category: Materials Chemistry
,
Working Paper
, Title:

A photocatalytic active Titanium-Metal-organic framework-inorganic glass composite

, Authors: Celia Castillo-Blas, Montaña García, Ashleigh Chester, Matjaz Mazaj, Georgina Robertson, Ayano Kono, James Steele, Luis León-Alcaide, Bruno Poletto-Rodrigues, Phillip Chater, Silvia Cabrera, Andraž Krajnc, Lothar Wondraczek, David A. Keen, José Alemán, Thomas Bennett
Version undefined posted 06 May 2024
Posted
May 06, 2024
10.26434/chemrxiv-2024-zkgvx
 
Category: Materials Science
,
Working Paper
, Title:

Demonstrating surface and plasma chemistry with a non-thermal atmospheric plasma

, Authors: Marvin Geyer, Julian Meier, Florian Zellmer, Christine Böhm, Rainer Ostermann
Version undefined posted 06 May 2024
Posted
May 06, 2024
10.26434/chemrxiv-2024-8qxw8-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Neural network potentials for exploring condensed phase chemical reactivity

, Authors: Axel Gomez, Miguel de la Puente, Rolf David, Damien Laage
Version undefined posted 07 May 2024
Posted
May 07, 2024
10.26434/chemrxiv-2024-9j85m-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Electron Tunneling Barriers in Marcus Theory of Electron Transfer: Incorporating Bridge State Thermal Fluctuations

, Authors: Ravinder Kumar, Ravindra Venkatramani
Version undefined posted 07 May 2024
Posted
May 07, 2024
10.26434/chemrxiv-2024-dbgx3-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Alignment and Actuation of Liquid Crystals via 3D Confinement and Two-Photon Laser Printing

, Authors: Li-Yun Hsu, Santiago Gomez Melo, Clara Vazquez-Martel, Christoph A. Spiegel, Falko Ziebert, Ulrich S. Schwarz, Eva Blasco
Version undefined posted 07 May 2024
Posted
May 07, 2024
10.26434/chemrxiv-2024-dp30s-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Tracking an Ultrafast C-S Bond Breaking in the UV-induced Sulfur-substituted 2-aminoazole

, Authors: Mikołaj Jan Janicki, Corinna L. Kufner, Robert W. Góra, Dimitar Sasselov
Version undefined posted 07 May 2024
Posted
May 07, 2024
10.26434/chemrxiv-2024-drxcv-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Intelligent Photoresponsive Drug Delivery with Causal Language Models and Chemist Instruction Training

, Authors: Junjie Hu, Peng Wu
Version undefined posted 07 May 2024
Posted
May 07, 2024
10.26434/chemrxiv-2024-c24c3
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Modeling Intermolecular Interactions With XDM Dispersion Corrections to Neural Network Potentials

, Authors: Nguyen Thien Phuc Tu, Siri Williamson, Erin Johnson, Christopher Rowley
Version undefined posted 07 May 2024
Posted
May 07, 2024
10.26434/chemrxiv-2024-bhprr
 
Category: Physical Chemistry
,
Working Paper
, Title:

Reproducibility of electrochemical measurements with ionic liquids: Is the water content the decisive parameter?

, Authors: Maren-Kathrin Heubach, Fabian M. Schuett, Jerome Mayer, Omar W. Elkhafif, Albert K. Engstfeld, Timo Jacob
Version undefined posted 07 May 2024
Posted
May 07, 2024
10.26434/chemrxiv-2024-05d56
 
Category: Physical Chemistry
,
Working Paper
, Title:

Assessing the Quality of Ionic Liquids Using Single Crystal Electrochemistry, Surface Science and Data Screening

, Authors: Maren-Kathrin Heubach, Joachim Bansmann, Albert K. Engstfeld, Timo Jacob
Version undefined posted 07 May 2024
Posted
May 07, 2024
10.26434/chemrxiv-2024-zkknm
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Harnessing Medicinal Chemical Intuition from Collective Intelligence

, Authors: Pierre Llompart, Kwame Amaning, Marc Bianciotto, Bruno Filoche-Rommé, Yann Foricher, Pablo Mas, David Papin, Jean-Philippe Rameau, Laurent Schio, Gilles Marcou, Alexandre Varnek, Mehdi Moussaid, Claire Minoletti, Paraskevi Gkeka
Version undefined posted 07 May 2024
Posted
May 07, 2024
10.26434/chemrxiv-2024-0hww3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Electronic Structure and CO2 Reactivity of Group IV/V/VI Tetraperoxometalates

, Authors: Jacob S. Hirschi, May Nyman, Tim J. Zuehlsdorff
Version undefined posted 07 May 2024
Posted
May 07, 2024
10.26434/chemrxiv-2024-blwjs
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Synthesis and Reactivity of Rhodium Complex Bearing a PNiP Pincer Ligand

, Authors: Kouki Fujita, Kazuhiko Semba, Yoshiaki Nakao
Version undefined posted 07 May 2024
Posted
May 07, 2024
10.26434/chemrxiv-2024-61vv7
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Reversible Control of cAMP Activity in Living Cells by Visible Light

, Authors: Christoph Haag, Julia Erl, Korbinian Helbig, Joachim Wegener, Burkhard Koenig
Version undefined posted 07 May 2024
Posted
May 07, 2024
10.26434/chemrxiv-2024-cq5rz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantum Chemical Characterization of Rotamerism in Thio-Michael Additions for Targeted Covalent Inhibitors

, Authors: Shayantan Chaudhuri, David Rogers, Christopher Hayes, Katherine Inzani, Jonathan Hirst
Version undefined posted 07 May 2024
Posted
May 07, 2024
10.26434/chemrxiv-2024-mdhfl
 
Category: Catalysis
,
Working Paper
, Title:

New Carbene Donor for Biocatalysis: Stereodivergent Synthesis of Pyridyl Cyclopropanes via Enzymatic Activation of Pyridyltriazoles

, Authors: Satyajit Roy, Yining Wang, Xinyi Zhao, Thakshila Dayananda, Jia-Min Chu, Yong Zhang, Rudi Fasan
Version undefined posted 07 May 2024
Posted
May 07, 2024
10.26434/chemrxiv-2024-p6rl3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Simple User-Friendly Reaction Format

, Authors: David F. Nippa, Alex T. Müller, Kenneth Atz, David B. Konrad, Uwe Grether, Rainer E. Martin, Gisbert Schneider
Version undefined posted 07 May 2024
Posted
May 07, 2024
10.26434/chemrxiv-2023-nfq7h-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Deciphering the Atomic Size Factor in Quasi-ternary Zintl phases RAg0.5Al0.5Ge (R = Ca, Eu) with the TiNiSi type Structure

, Authors: Simeon Ponou, Anja-Verena Mudring
Version undefined posted 07 May 2024
Posted
May 07, 2024
10.26434/chemrxiv-2024-p0zfm-v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Solid-state vibrational circular dichroism for pharmaceutical applications: polymorphs and cocrystal of sofosbuvir

, Authors: Jakub Kaminsky, Adam Sklenář, Lucie Růžičková, Lucie Bednárová, Markéta Pazderková, Argyro Chatziadi, Eliška Skořepová, Miroslav Šoóš, Věra Schrenková
Version undefined posted 07 May 2024
Posted
May 07, 2024
10.26434/chemrxiv-2023-3bxp0-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification of Novel Target DCTPP1 for Colorectal Cancer Therapy with the Natural Small-molecule Inhibitors Regulating Metabolic Reprogramming

, Authors: Li Feng, Xinjia Wang, Xinrui Guo, Liyuan Shi, Shihuang Su, Xinjing Li, Jia Wang, Ninghua Tan, Yi Ma, Zhe Wang
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-g54bp
 
Category: Materials Chemistry
,
Working Paper
, Title:

Modular MPS3-Based Frameworks for Superionic Conduction of Monovalent and Multivalent Ions

, Authors: Zachery W. B. Iton, Zion Irving-Singh, Song-Jong Hwang, Amit Bhattacharya, Sammy Shaker, Tridip Das, Raphaële J. Clément, William A. Goddard, Kimberly A. See
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-7k052
 
Category: Materials Chemistry
,
Working Paper
, Title:

Rigid and planar π-conjugated molecules leading to long-lived intramolecular charge-transfer states exhibiting thermally activated delayed fluorescence

, Authors: Suman Kuila, Hector Miranda-Salinas, Julien Eng, Chunyong Li, Martin R. Bryce, Thomas J. Penfold, Andrew P. Monkman
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-dpbq3
 
Category: Catalysis
,
Working Paper
, Title:

Cine-Substitution of Enolates: Enolate Dance/Coupling of Cycloalkenyl Pivalates by Nickel Catalysis

, Authors: Eito Moriya, Kei Muto, Junichiro Yamaguchi
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-37kvr
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Efficient Energy Conversion using Tri-nuclear M-Ru(II)-M[M= Pt(II), Re(I)] Catalysts

, Authors: Shrabani Khan, Sanwayee Biswas, Bishnu Das, Sakira Tabassum Borah, Deep Lahan, Parna Gupta
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-8w0sg
 
Category: Analytical Chemistry
,
Review
, Title:

Metal-Organic Frameworks in Surface Enhanced Raman Spectroscopy - based Analysis of Volatile Organic Compounds

, Authors: Juan Allegretto, Jakub Dostalek
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-fd1g6
 
Category: Catalysis
,
Working Paper
, Title:

Fe(III)-Mediated Two-Fold Oxidative Coupling of Furan with Indole provides Modular Access to Bis(Indolyl)Furans - A New Class of Tetra-(hetero)arylated Furan with up to four different Substituents

, Authors: Krishna Mhaske, Shon Gangai, Neha Taneja, Rishikesh Narayan
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-z5rxv
 
Category: Energy
,
Working Paper
, Title:

Oxygen Activities Governing Structural Reversibility in Industrial Ni-Rich Layered Cathodes

, Authors: Gi-Hyeok Lee, Suwon Lee, Jiliang Zhang, Bernardine Rinkel, Matthew Crafton, Zengqing Zhuo, Youngju Choi, Junghoon Yang, Jongwook Heo, Byungchun Park, Bryan McCloskey, Maxim Avdeev, Wanli Yang, Yong-Mook Kang
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-n507z
 
Category: Organic Chemistry
,
Working Paper
, Title:

Streamlining the Synthesis of Pyridones through Oxidative Amination

, Authors: Bence Botlik, Micha Weber, Florian Ruepp, Kazuki Kawanaka, Patrick Finkelstein, Bill Morandi
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-xrtr3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Beyond KRAS(G12C): biochemical and computational characterization of sotorasib and adagrasib binding specificity and the critical role of H95 and Y96

, Authors: Randa Mahran, Jonas N. Kapp, Salla Valtonen, Allison Champagne, Jinying Ning, William Gillette, Andrew G. Stephen, Feng Hao, Andreas Plückthun, Harri Härmä, Tatu Pantsar, Kari Kopra
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-x8kvm
 
Category: Materials Science
,
Working Paper
, Title:

Challenges reconciling theory and experiments in the prediction of lattice thermal conductivity: the case of Cu-based sulvanites

, Authors: Irene Caro, Marta María González-Barrios, Óscar J. Dura, Erik Fransson, Jose J. Plata, David Ávila-Brande, Javier Fdez. Sanz, Jesús Prado-Gonjal, Antonio Márquez
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-g96m1
 
Category: Physical Chemistry
,
Working Paper
, Title:

How Cations - Silica Surface Interactions Affect Water Dynamics in Nanoconfined Electrolyte Solutions

, Authors: Hassan Khoder, Bertrand Siboulet, Jacques Ollivier, Béatrice Baus-Lagarde, Diane Rébiscoul
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-vghrz
 
Category: Catalysis
,
Working Paper
, Title:

GRAM-SCALE ENZYMATIC SYNTHESIS OF 2'-DEOXYRIBONUCLEOSIDE ANALOGUES USING NUCLEOSIDE TRANSGLYCOSYLASE

, Authors: Admir Salihovic, Alex Ascham, Andrea Taladriz-Sender, Samantha Bryson, Jamie Withers, Iain McKean, Paul Hoskisson, Gideon Grogan, Glenn Burley
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-t2s9p
 
Category: Organic Chemistry
,
Working Paper
, Title:

Accelerated end-to-end chemical synthesis development with large language models

, Authors: Yixiang Ruan, Chenyin Lu, Ning Xu, Jian Zhang, Jun Xuan, Jianzhang Pan, Qun Fang, Hanyu Gao, Xiaodong Shen, Ning Ye, Qiang Zhang, Yiming Mo
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-6wmg4
 
Category: Materials Science
,
Review
, Title:

Biomimetic materials to replace tubular tissues

, Authors: Isabelle Martinier, Léa Trichet, Francisco Fernandes
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-r99zr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational simulations of Ru(II) complexes with coordinated jaborandi ligands and their potential for interaction with Trypanosoma cruzi proteases

, Authors: Ézio Raul Alves de Sá, Ricardo Martins Ramos, Francisco das Chagas Alves Lima
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-8lhrt
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Anoxic photolysis as a Route to Primary Metabolites on Early Earth

, Authors: Olga Taran, Baris Unal
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-w7svp
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Lanthanide Binding Peptide Surfactants at Air-Aqueous Interfaces for Interfacial Separation of Rare Earth Elements

, Authors: Luis E. Ortuno Macias, Felipe Jiménez-Ángeles, Jason G. Marmorstein, Yiming Wang, Stephen A. Crane, Surabh KT, Pan Sun, Bikash Sapkota, Eshe Hummingbird, Woojin Jung, Baofu Qiao, Daeyeon Lee, Ivan J. Dmochowski, Robert Messinger, Mark L. Schlossman, Ravi Radhakrishnan, E. James Petersson, Monica Olvera de la Cruz, Wei Bu, Mrinal K. Bera, Binhua Lin, Raymond Tu, Kathleen Stebe, Charles Maldarelli
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-8dzr2-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Discovering Neuraminidase Inhibitors via Computational and Experimental Studies

, Authors: Trung Hai Nguyen, Ngoc Quynh Anh Pham, Quynh Mai Thai, Van V. Van, Son Tung Ngo, Jim-Tong Horng
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-89cw5
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Precatalyst Evolution in PBiP-Pd Complexes for Electrocatalytic Proton Reduction

, Authors: Hang Cao, Yuka Aoyama, Kristen Mast, Xiyuan Zhu, Gongfang Hu
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-58cq5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ester-Amide Exchange Reactions Using 2-Pyridone derivatives as Tautomeric Catalysts

, Authors: Kanako Mihara, Misao Yotsuji, Ayumi Imayoshi, Kazunori Tsubaki
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-41sns
 
Category: Organic Chemistry
,
Working Paper
, Title:

Inner-bond-cleavage approach to figure-eight macrocycles from planar aromatic hydrocarbons

, Authors: Reiji Yoshina, Junichiro Hirano, Emiko Nishimoto, Yuki Sakamoto, Keita Tajima, Shunsuke Minabe, Muhammet Uyanik, Kazuaki Ishihara, Tomoyuki Ikai, Eiji Yashima, Takuya Omine, Fumitaka Ishiwari, Akinori Saeki, Jinseok Kim, Juwon Oh, Dongho Kim, Guanting Liu, Takuma Yasuda, Hiroshi Shinokubo, Norihito Fukui
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-j1xxr
 
Category: Catalysis
,
Working Paper
, Title:

Insights into the catalytic promotion of propylene self-metathesis over silica-supported molybdenum oxide using substituted olefins

, Authors: Ran Zhu, Husain Adamji, Zachariah Berkson, Jie Zhu, Ashley Head, Heather Kulik, Christophe Copéret, Yuriy Román-Leshkov
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-f7dh4
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Putting the Squeeze on Valence Tautomerism in Cobalt-Dioxolene Complexes

, Authors: Stephen Moggach, Aston Summers, Zahra Zahir, Moya Hay, Gemma Turner, Alan Riboldi-Tunnicliffe, Rachel Williamson, Stephanie Boer, Lars Goerigk, Colette Boskovic
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-m47b2
 
Category: Energy
,
Working Paper
, Title:

Single vs. Blended Electrolyte Additives: Impact of a Sulfur-Based Electrolyte Additive on Electrode Cross-talk and Electrochemical Performance of LiNiO2||Graphite Cells

, Authors: Christian Wölke, Anass Benayad, Thanh-Loan Lai, Felix Hanke, Giorgio Baraldi, María Echeverría, Ekin Esen, Elixabete Ayerbe, Alex Neale, Jacqui Everitt, Laurence Hardwick, Peng Yan, Marcin Poterała, Władysław Wieczorek, Martin Winter, Isidora Cekic-Laskovic
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-h523h
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis of zirconium(IV) and hafnium(IV) isopropoxide, sec-butoxide and tert-butoxide

, Authors: Evert Dhaene, Carlotta Seno, Jonathan De Roo
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2023-4s67j-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Feature attributions for water-solubility predictions obtained by artificial intelligence methods and chemists

, Authors: Teruhisa Sadakane, Koki Nakata, Kayo Suda, Daisuke Yokogawa
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-n51wc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Co3O4 (111) surfaces in contact with water: Molecular dynamics study of the surface chemistry and structure at room temperature

, Authors: Tim Kox, Stephane Kenmoe
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-c94bp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A photo-SAR study of photoswitchable azobenzene tubulin-inhibiting antimitotics identifying a general method for near-quantitative photocontrol

, Authors: Martin Reynders, Małgorzata Garścia, Adrian Müller-Deku, Maximilian Wranik, Kristina Krauskopf, Luis de la Osa de la Rosa, Konstantin Schaffer, Anna Jötten, Alexander Rode, Valentin Stierle, Yvonne Kraus, Benedikt Baumgartner, Ahmed Ali, Andrei Bubeneck, Trina Seal, Michel Steinmetz, Philipp Paulitschke, Oliver Thorn-Seshold
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-501qf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Are we fitting data or noise? Analysing the predictive power of commonly used datasets in drug-, materials-, and molecular-discovery.

, Authors: Daniel Crusius, Flaviu Cipcigan, Philip Biggin
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-z0pz7
 
Category: Organic Chemistry
,
Working Paper
, Title:

C(sp3)-F Bond Activation by Lewis Base-Boryl Radicals via Concerted Electron-Fluoride Transfer

, Authors: Xueying GUO, Yuchen Zhang, Xiaoyu Lai, Yubing Pang, Xiao-Song Xue
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-t5m4r
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Stoichiometric constraints for detection of EV-borne biomarkers in blood

, Authors: Nataša Zarovni, Danilo Mladenović, Dario Brambilla, Federica Panico, Marcella Chiari
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-x7h6z
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The central role of oxo clusters in zirconium- and hafnium-based esterification catalysis.

, Authors: Jikson Pulparayil Mathew, Carlotta Seno, Mohit Jaiswal, Charlotte Simms, Nico Reichholf, Dietger Van den Eynden, Tatjana N. Parac-Vogt, Jonathan De Roo
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-sjwj7
 
Category: Organic Chemistry
,
Working Paper
, Title:

A new synthesis of the amine fragment: an important intermediate to the anti-HIV drug lenacapavir

, Authors: Anand Shinde, Ramakrishna Sayini, Piyal Singh, Justina Burns, Saeed Ahmad, George Laidlaw, Frank Gupton, Douglas Klumpp, limei jin
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-79678
 
Category: Physical Chemistry
,
Working Paper
, Title:

Miltefosine Impacts Small Molecule Transport in Gram-Positive Bacteria

, Authors: Marea Blake, Eleanor Page, Madeline Smith, Tessa Calhoun
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-l5cf2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Photochemical Mechanisms in Atmospherically-Relevant Iodine Oxide Clusters

, Authors: Nicoline Frederiks, Christopher Johnson
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-k1g2w
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Cyclic peptides targeting the SARS-CoV-2 programmed ribosomal frameshifting RNA from a multiplexed phage display library

, Authors: Jacob A. Iannuzzelli, Rachel Bonn, Andrew S. Hong, Abhijith Saseendran Anitha, Joseph E. Wedekind, Rudi Fasan
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-0hcs0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Characteristic System Timescales Can Influence the Collective Sequence Development of Nematically Ordered Copolymers

, Authors: Ryan Hamblin, Zhongmin Zhang, Kateri DuBay
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-dnx3t
 
Category: Physical Chemistry
,
Working Paper
, Title:

First and Second Reductions in an Aprotic Solvent: Comparing Computational and Experimental One-electron Reduction Potentials for 345 Quinones

, Authors: Sarah El Hajj, Samer Gozem
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-7mkmc
 
Category: Analytical Chemistry
,
Review
, Title:

Cloning instruments, model maintenance and calibration transfer

, Authors: Jean-Michel Roger, Valeria Fonseca-Diaz, Ramin Nikzad-Langerodi
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-ghf2g
 
Category: Nanoscience
,
Working Paper
, Title:

Choreographing Oscillatory Hydrodynamics with DNA-Coated Gold Nanoparticles

, Authors: Anish Rao, Ana Sanchez-Iglesias, Marek Grzelczak
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-6d5j5
 
Category: Organic Chemistry
,
Working Paper
, Title:

(E)-Selective Weinreb Amide–type Horner–Wadsworth–Emmons Reaction: Effect of Reaction Conditions, Substrate Scope, Isolation of a Reactive Magnesium Phosphonoenolate, and Applications

, Authors: Takatsugu Murata, Hisazumi Tsutsui, Isamu Shiina
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-wncbr
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Application of Modern Intelligent Algorithms in Retrosynthesis Prediction

, Authors: Jianhan Liao, Xiaoxin Shi, Tong Zhu
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-jk7db
 
Category: Analytical Chemistry
,
Working Paper
, Title:

M2ara: unraveling metabolomic drug responses in whole-cell MALDI mass spectrometry bioassays

, Authors: Thomas Enzlein, Alexander Geisel, Carsten Hopf, Stefan Schmidt
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-gx5zh
 
Category: Catalysis
,
Working Paper
, Title:

Stereoselective N-heterocyclic-carbene-catalyzed spiroannulation as an access towards spirobenzofuranone-fused cyclohexenones

, Authors: Ladislav Lóška, Vojtěch Dočekal, Daniel Čermák, Simona Petrželová, Milan Pour, Ivana Císařová, Klára Konečná, Ondřej Janďourek, Jan Veselý
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-sfxq8
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Constructing Amine Functionality from N2 via an Iron Nitride-Mediated Chemical Looping Pathway

, Authors: Haoyue Li, Tie Wang, Shifu Wang, Xuning Li, Yanqiang Huang, Ning Yan
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-6br0h
 
Category: Organic Chemistry
,
Working Paper
, Title:

Evolution of a Strategy for the Unified, Asymmetric Total Syntheses of DMOA-Derived Spiromeroterpenoids

, Authors: feng yang, Amira Oladokun, John A. Porco, Jr
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-0m8pp
 
Category: Materials Science
,
Working Paper
, Title:

Pressure-controlled formation of discontinuous clogs in tapered microchannels

, Authors: Olukayode Majekodunmi, Sara Hashmi
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2023-nfmkc-v2
 
Category: Materials Science
,
Working Paper
, Title:

Magnetite Nanodiscs as Vortex-Enhanced MRI Contrast Agents: A Novel Approach in Medical Imaging

, Authors: Elif Koçar, Enza Di Gregorio, Syed Bilal Nizami, Vicente Durán Toro, Uzair Ali, Lorenzo Signorelli, Teresa Giannattasio, Franziska Wasner, René Stein, Rainer Tietze, Marianna Sorrentino, Alessia Corrado, Allegra Conti, Nicola Toschi, Giuseppe Ferrauto, Danijela Gregurec
Version undefined posted 08 May 2024
Posted
May 08, 2024
10.26434/chemrxiv-2024-6zc3p-v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Simultaneous tracking of ultrafast surface and gas-phase dynamics in solid-gas interfacial reactions

, Authors: Keith Blackman, Eric Segrest, Kai Machamer, George Turner, Aakash Gupta, Md Afjal Khan Pathan, S. Novia Berriel, Parag Banerjee, Mihai Vaida
Version undefined posted 09 May 2024
Posted
May 09, 2024
10.26434/chemrxiv-2024-v9xnx
 
Category: Polymer Science
,
Working Paper
, Title:

Extreme Dependence of Dynamics on Concentration in Highly Crowded Polyelectrolyte Solutions

, Authors: Harrison Landfield, Nicholas Kalamaris, Muzhou Wang
Version undefined posted 09 May 2024
Posted
May 09, 2024
10.26434/chemrxiv-2023-9tskf-v3
 
Category: Catalysis
,
Working Paper
, Title:

An Open-Shell IrII/IrIV Redox Couple Outperforms the Conventional IrI/IrIII Pair for the Catalytic Isomerization of Olefins

, Authors: Alejandra Pita-Milleiro, Nereida Hidalgo, Juan J. Moreno, Israel Fernandez, Jesus Campos
Version undefined posted 09 May 2024
Posted
May 09, 2024
10.26434/chemrxiv-2024-ln8n3
 
Category: Catalysis
,
Review
, Title:

Cyclization by metal-catalyzed hydrogen atom transfer/radical-polar crossover

, Authors: Hiroki Shigehisa
Version undefined posted 09 May 2024
Posted
May 09, 2024
10.26434/chemrxiv-2024-7zd1d
 
Category: Catalysis
,
Working Paper
, Title:

[M]-/Organo-Catalyzed Aerobic Functionalization of Alkylaryl-Siloxanes: Synthesis Carboxy-, Carbonyl- and Hydroxy-Aryl-Siloxanes

, Authors: Irina Goncharova, Ashot Arzumanyan
Version undefined posted 09 May 2024
Posted
May 09, 2024
10.26434/chemrxiv-2024-l9j07
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Triazole-Based Thiamine Analogues as Inhibitors of Thiamine Pyrophosphate-Dependent Enzymes: 1,3-Dicarboxylate for Metal Binding

, Authors: Terence C. S. Ho, Alex H. Y. Chan, Finian James Leeper
Version undefined posted 09 May 2024
Posted
May 09, 2024
10.26434/chemrxiv-2024-f1088
 
Category: Catalysis
,
Working Paper
, Title:

An Atomically Dispersed Photocatalyst for para-Selective C-H bond Functionalization of Electron-Poor Arenes

, Authors: Suman Pradhan, Jun Hu, Peng Ren, Yuman Qin, Noopur Jain, Susanna Monti, Giovanni Barcaro, Aleksander Jaworski, Xingchao Dai, Jabor Rabeah, Joaquin Silvestre-Albero, Veronica Celorrio, Anna Rokicińska, Piotr Kuśtrowski, Sandra Van Aert, Sara Bals, Shoubhik Das
Version undefined posted 09 May 2024
Posted
May 09, 2024
10.26434/chemrxiv-2024-vgzvh
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Impact of Acetylation, Succinylation, and pH on PEI-Based Polyplex Structure and Function

, Authors: Nasir Uddin, Md Abu Monsur Dinar, Daniel Pack, Jason DeRouchey
Version undefined posted 09 May 2024
Posted
May 09, 2024
10.26434/chemrxiv-2024-8qd2g
 
Category: Physical Chemistry
,
Working Paper
, Title:

Size Onset of Metallic Behavior in Neutral Aluminum Clusters

, Authors: Chase Rottener, Carter Jarman, Shaun Sutton, Scott Sayres
Version undefined posted 09 May 2024
Posted
May 09, 2024
10.26434/chemrxiv-2024-9dtb7
 
Category: Materials Chemistry
,
Working Paper
, Title:

Surface chemistry in atomic layer deposition of AlN thin films from Al(CH3)3 and NH3 studied by mass spectrometry

, Authors: Pamburayi Mpofu, Houyem Hafdi, Pentti Niiranen, Jonas Lauridsen, Oscar Alm, Tommy Larsson, Henrik Pedersen
Version undefined posted 09 May 2024
Posted
May 09, 2024
10.26434/chemrxiv-2024-z0bgc
 
Category: Catalysis
,
Review
, Title:

Catalysing (organo-) catalysis: Trends in the application of machine learning to enantioselective organocatalysis

, Authors: Stefan P. Schmid, Leon Schlosser, Frank Glorius, Kjell Jorner
Version undefined posted 09 May 2024
Posted
May 09, 2024
10.26434/chemrxiv-2024-xfdn8
 
Category: Catalysis
,
Working Paper
, Title:

Photochemical Phosphorus-Enabled Scaffold Remodeling of Carboxylic Acids

, Authors: Karl Scheidt, Qiupeng Peng, Meemie Hwang, Ángel Rentería-Gómez, Poulami Mukherjee, Ryan Young, Yunfan Qiu, Michael Wasielewski, Osvaldo Gutierrez
Version undefined posted 09 May 2024
Posted
May 09, 2024
10.26434/chemrxiv-2024-mg64g
 
Category: Materials Science
,
Working Paper
, Title:

A matter of charge: Electrostatically tuned coassembly of amphiphilic peptides

, Authors: Elad Arad, Topaz Levi, Gal Yosefi, Itamar Kass, Ifat Cohen-Erez, Ziv Azoulay, Ronit Bitton, Raz Jelinek, Hanna Rapaport
Version undefined posted 09 May 2024
Posted
May 09, 2024
10.26434/chemrxiv-2024-jztjq
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective Total Syntheses of (+)-Kasugamycin and (+)-Kasuganobiosamine Highlighting a Sulfamate-Tethered Aza-Wacker Cyclization Strategy

, Authors: Shyam Sathyamoorthi, Gour Mandal, Steven Kelley
Version undefined posted 09 May 2024
Posted
May 09, 2024
10.26434/chemrxiv-2024-5hxvv
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Pentafluorophenyl Copper-Biarylsulfoxide complexes: Synthesis and Photoreactivity

, Authors: Valentin Magné, Romaric Lenk, Sonia Ladeira, Eddy Maerten, David Madec
Version undefined posted 09 May 2024
Posted
May 09, 2024
10.26434/chemrxiv-2024-5pd1z
 
Category: Organic Chemistry
,
Working Paper
, Title:

Neuromodulating Alkaloids from Millipede Defensive Secretions

, Authors: Carla Menegatti, Paige Banks, Kenneth Knott, Anthony J. Briganti, Samuel V. G. McNally, Paul Marek, Anne M. Brown, Tappey Jones, Emily Mevers
Version undefined posted 09 May 2024
Posted
May 09, 2024
10.26434/chemrxiv-2024-v3mnv
 
Category: Energy
,
Working Paper
, Title:

Highly soluble viologen-PEG conjugates for aqueous organic redox flow batteries

, Authors: Alizée Debiais, Calvine Lai, Thomas Boulanger, Guillaume Reynard, Louis Hamlet, Simon Généreux, Mick Vaillancourt, Radu Iftimie, Hélène Lebel, Dominic Rochefort
Version undefined posted 09 May 2024
Posted
May 09, 2024
10.26434/chemrxiv-2024-966z4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular Origin of Viscoelasticity and Influence of Methylation in Mesophase Pitch

, Authors: Gang Seob Jung, Pilsun Yoo, Matthew Ryder, Frederic Vautard, Aparna Annamraju, Stephan Irle, Nidia Gallego, Edgar Lara-Curzio
Version undefined posted 09 May 2024
Posted
May 09, 2024
10.26434/chemrxiv-2024-53kdz
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Sterol Panel for Multiple Rare Lipid Disorders: Validation and Application for Sitosterolemia, Cerebrotendinous Xanthomatosis and Smith-Lemli-Opitz Syndome

, Authors: Alexander Bauer Westbye, Lili L Dizdarevic, Sandra R Dahl, Emil Andreas Asprusten, Yngve Thomas Bliksrud, Per M Thorsby, Kjetil Retterstøl
Version undefined posted 09 May 2024
Posted
May 09, 2024
10.26434/chemrxiv-2024-9w7hc
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Scaling Laws for Optimal Power-Law Fluid Flow within Converging-Diverging Dendritic Networks of Tubes and Rectangular Channels

, Authors: Ashish Garg
Version undefined posted 09 May 2024
Posted
May 09, 2024
10.26434/chemrxiv-2024-m3g5r
 
Category: Organic Chemistry
,
Working Paper
, Title:

Versatile Deacylative Cross-coupling of Aromatic Ketones

, Authors: Hikaru Nakahara, Ryota Isshiki, Masayuki Kubo, Keiichiro Iizumi, Kei Muto, Junichiro Yamaguchi
Version undefined posted 09 May 2024
Posted
May 09, 2024
10.26434/chemrxiv-2024-hd62q
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification and benchmarking of Myokinasib-II as a highly selective and potent chemical probe for exploring MLCK1 inhibition

, Authors: Gautam Kumar, Prema Kumari Agarwala, Aswin T. Srivatsav, Ashok Ravula, G. Ashmitha, Sreenath Balakrishnan, Shobhna Kapoor, Rishikesh Narayan
Version undefined posted 09 May 2024
Posted
May 09, 2024
10.26434/chemrxiv-2024-4n9qr
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Synthesis and in vitro assessment of the reactivation profile of clinically available oximes on the acetylcholinesterase model inhibited by A-230 nerve agent surrogate

, Authors: Leandro Bernardo, Caio Borges, Pedro Buitrago, Kamil Kuca, Samir Cavalcante, Roberto Sousa, Antonio Lima, Daniel Kitagawa
Version undefined posted 09 May 2024
Posted
May 09, 2024
10.26434/chemrxiv-2024-xkp1w
 
Category: Materials Science
,
Review
, Title:

Illuminating Disorder: Optical Properties of Complex Plasmonic Assemblies

, Authors: Zachary M. Sherman, Jiho Kang, Delia J. Milliron, Thomas M. Truskett
Version undefined posted 10 May 2024
Posted
May 10, 2024
10.26434/chemrxiv-2024-gr0ll
 
Category: Physical Chemistry
,
Working Paper
, Title:

Positional information-based morphogenesis of surfactant droplet swarms emerging from competition between local and global Marangoni effects.

, Authors: Pieter de Visser, Mink Neeleman, Pim Dankloff, Max Derks, Peter Korevaar
Version undefined posted 10 May 2024
Posted
May 10, 2024
10.26434/chemrxiv-2024-8tgr2
 
Category: Materials Science
,
Working Paper
, Title:

Bioorthogonal Polymerization of Coiled-Coil Peptides

, Authors: Hanyuan Gao, Tianren Zhang, Matthew Langenstein, Weiran Xie, Samiksha Udan, Zihan Zhang, Jeffery Saven, Shi Bai, Darrin Pochan, Joseph Fox, Xinqiao Jia
Version undefined posted 10 May 2024
Posted
May 10, 2024
10.26434/chemrxiv-2024-lprs0
 
Category: Materials Science
,
Review
, Title:

Graphene and Graphene Oxide (Raman Spectroscopy)

, Authors: Amelia Carolina Sparavigna
Version undefined posted 10 May 2024
Posted
May 10, 2024
10.26434/chemrxiv-2024-86stv-v2
 
Category: Physical Chemistry
,
Review
, Title:

Sub-picosecond Dynamics of Rydberg Excitons Produced from Ultraviolet Excitation of Neutral Cuprite (Cu2O)n Clusters, n < 13

, Authors: Chase Rotteger, Carter Jarman, Madison Sobol, Shaun Sutton, Scott Sayres
Version undefined posted 10 May 2024
Posted
May 10, 2024
10.26434/chemrxiv-2024-9cr26
 
Category: Organic Chemistry
,
Working Paper
, Title:

Reimagining Enantioselective Aminoalcohol Synthesis via Chemoselective Electrocatalytic Radical Cross Couplings

, Authors: Jiawei Sun, Shuanghu Wang, Kaid Harper, Yu Kawamata, Phil Baran
Version undefined posted 10 May 2024
Posted
May 10, 2024
10.26434/chemrxiv-2024-hq8r8
 
Category: Physical Chemistry
,
Working Paper
, Title:

Hierarchical Assembly and Environmental Enhancement of Bacterial Ice Nucleators

, Authors: Galit Renzer, Ingrid de Almeida Ribeiro, Hao-Bo Guo, Janine Fröhlich-Nowoisky, Rajiv Berry, Mischa Bonn, Valeria Molinero, Konrad Meister
Version undefined posted 10 May 2024
Posted
May 10, 2024
10.26434/chemrxiv-2024-qx3wv
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Dual Ligand Enabled Pd-Catalyzed Ortho-Alkylation of Iodoarenes

, Authors: Xiao-Xia Wang, Lei Jiao
Version undefined posted 10 May 2024
Posted
May 10, 2024
10.26434/chemrxiv-2024-rfq9d
 
Category: Organic Chemistry
,
Working Paper
, Title:

Iron-Catalyzed Late-Stage Radical C–H Alkylamination of Phenol-Containing Drugs and Biomolecules

, Authors: Paula Andrade-Sampedro, Arkaitz Correa
Version undefined posted 10 May 2024
Posted
May 10, 2024
10.26434/chemrxiv-2024-vdzzq
 
Category: Catalysis
,
Working Paper
, Title:

A 2D Array of Copper(I) Catenane Catalyst Grafted on a Metal-Organic Layer for High Fidelity Cross-Coupling

, Authors: Yi-Xiang Shi, Lihui Zhu, Yulin Deng, Xiaoyong Mo, Yufeng Wang, Edmund Chun Ming Tse, Ho Yu Au-Yeung
Version undefined posted 10 May 2024
Posted
May 10, 2024
10.26434/chemrxiv-2024-hk44r
 
Category: Physical Chemistry
,
Working Paper
, Title:

Time-Dependent Kohn-Sham Electron Dynamics Coupled with Nonequilibrium Plasmonic Response via Atomistic Electromagnetic Model

, Authors: Xunkun Huang, Wenshu Zhang, WanZhen Liang
Version undefined posted 10 May 2024
Posted
May 10, 2024
10.26434/chemrxiv-2024-h06cg
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Fragment Library of Colombian Natural Products: Generation and Comparative Chemoinformatic Analysis

, Authors: Ana L. Chávez-Hernández, Johny R. Rodriguez-Pérez, Hector F. Cortés-Hernández, Hoover A. Valencia-Sanchez, Miguel Á. Chávez-Fumagalli, Jose L. Medina-Franco
Version undefined posted 10 May 2024
Posted
May 10, 2024
10.26434/chemrxiv-2024-rjtvp
 
Category: Catalysis
,
Working Paper
, Title:

Radical-Mediated Regiodivergent C(sp3)–H Functionalization of N-Substituted Indolines via Enzymatic Carbene Transfer

, Authors: Bo Couture, Ru Cui, Jia-Min Chu, Yong Zhang, Rudi Fasan
Version undefined posted 10 May 2024
Posted
May 10, 2024
10.26434/chemrxiv-2024-q61rh
 
Category: Analytical Chemistry
,
Working Paper
, Title:

The OrbiTOF Mass Analyzer: Time-of-Flight Analysis via an Orbitrap Quadro-Logarithmic Field with Periodic Drift Focusing.

, Authors: Anastassios Giannakopulos, Hamish Stewart, Dmitry Grinfeld, Christian Hock, Wilko Balschun, Matthias Biel, Alexander Makarov
Version undefined posted 10 May 2024
Posted
May 10, 2024
10.26434/chemrxiv-2024-4bznl
 
Category: Organic Chemistry
,
Working Paper
, Title:

The Chemistry of the Defensive Secretions of three species of millipedes in the genus Brachycybe

, Authors: Paige Banks, Emma M. Funkhouser, Angie M. Macias, Brian Lovett, Shelby Meador, Arden Hatch, H. Martin Garraffo, Kaitie C. Cartwright, Paul Marek, Matt T. Kasson, Tappey H. Jones, Emily Mevers
Version undefined posted 10 May 2024
Posted
May 10, 2024
10.26434/chemrxiv-2024-7qswj
 
Category: Organic Chemistry
,
Working Paper
, Title:

Iridium-Catalyzed Enantioselective Vinylogous and Bisvinylogous Allenylic Substitution

, Authors: Sankash Mitra, Santanu Mukherjee
Version undefined posted 10 May 2024
Posted
May 10, 2024
10.26434/chemrxiv-2024-v5g2s
 
Category: Organic Chemistry
,
Working Paper
, Title:

Zirconium Hydride Catalysis Initiated by Tetrabutylammonium Fluoride

, Authors: Stephen Harwood, Athenea Aloiau, Briana Bobek, Kelly Pearson, Kendall Cherry, Christopher Smith, John Ketcham, Matthew Marx
Version undefined posted 10 May 2024
Posted
May 10, 2024
10.26434/chemrxiv-2024-6tg5n
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery of Biofilm Inhibitors from the Microbiota of Marine Egg Masses

, Authors: Lois Kyei, Karla Piedl, Carla Menegatti, Eleanor M. Miller, Emily Mevers
Version undefined posted 10 May 2024
Posted
May 10, 2024
10.26434/chemrxiv-2024-g9kxs
 
Category: Catalysis
,
Working Paper
, Title:

Operation of Amorphous TiO2 Protected Photocathodes Described with the Maxwell Equivalent Circuit

, Authors: Erin Service, Thomas Moehl, David Tilley
Version undefined posted 10 May 2024
Posted
May 10, 2024
10.26434/chemrxiv-2024-0bdn8
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Truncations and in silico Docking to Enhance the Analytical Response of Aptamer-Based Biosensors

, Authors: Minh-Dat Nguyen, Meghan Osborne, Guy Terence Prevot, Zachary Churcher, Philip Johnson, Lena Simine, Philippe Dauphin Ducharme
Version undefined posted 10 May 2024
Posted
May 10, 2024
10.26434/chemrxiv-2024-mshjh
 
Category: Chemical Engineering and Industrial Chemistry
,
Review
, Title:

Computational Catalysis and Machine Learning Applications to Water Treatment Technologies

, Authors: Duo Wang, Ao Xie, Shengcun Ma, Wei Tong, Shiqiang Zou, Anubhav Jain
Version undefined posted 10 May 2024
Posted
May 10, 2024
10.26434/chemrxiv-2024-9z8sg
 
Category: Catalysis
,
Working Paper
, Title:

Charting the Electronic Structure for Discovering Low-cost Intermetallic Catalysts

, Authors: Zhengda He, Bin Ouyang
Version undefined posted 10 May 2024
Posted
May 10, 2024
10.26434/chemrxiv-2024-fq66l
 
Category: Catalysis
,
Working Paper
, Title:

Different role of ruthenium and platinum defective sites on the catalytic activity for the hydrogen evolution reaction

, Authors: Dídac A. Fenoll, Mariona Sodupe, Xavier Solans Monfort
Version undefined posted 10 May 2024
Posted
May 10, 2024
10.26434/chemrxiv-2024-qm0dg
 
Category: Nanoscience
,
Working Paper
, Title:

Surface-Enhanced Infrared Spectroscopy by Resonant Vibrational Coupling with Plasmonic Metal Oxide Nanocrystals

, Authors: Woo Je Chang, Benjamin Roman, Allison Green, Thomas Truskett, Delia Milliron
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-kh4qm
 
Category: Organic Chemistry
,
Working Paper
, Title:

A three-component hydrogen bonded framework

, Authors: Phonlakrit Muang-Non, Meabh Perry-Britton, Lauren Macreadie, Nicholas White
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-jqp0c
 
Category: Organic Chemistry
,
Working Paper
, Title:

Predicting Three-Component Reaction Outcomes from 40k Miniaturized Reactant Combinations

, Authors: Julian Götz, Euan Richards, Iain Stepek, Yu Takahashi, Yi-Lin Huang, Louis Bertschi, Bertran Rubi, Jeffrey Bode
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-5328b
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

An Exceedingly Low-Coordinate Platinum(0)-Germylene for E–H Bond Activation and Catalytic Hydrodehalogenation

, Authors: Sonia Bajo, Enrique Soto, Marta Fernandez-Buenestado, Joaquin López-Serrano, Jesus Campos
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2023-rn6c8-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Sub-Picosecond Photodynamics of Small Neutral Copper Oxide Clusters

, Authors: Chase Rotteger, Carter Jarman, Madison Sobol, Shaun Sutton, Scott Sayres
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-r3hbl
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Alkene Isomerization using a Heterogeneous Nickel-Hydride Catalyst

, Authors: Alison Sy-min Chang, Melanie Kascoutas, Quinn Valentine, Kiera How, Rachel Thomas, Amanda Cook
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2023-rt2gt-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Erratum: Solvent Polarity under Vibrational Strong Coupling

, Authors: Maciej Piejko, Benjamin Boglio, Bianca Patrahau, Kripa Joseph, Cyprien Muller, Eloïse Devaux, Thomas Ebbesen, Joseph Moran
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-dwtlh
 
Category: Materials Science
,
Working Paper
, Title:

Ice templating water-stable macroporous polysaccharide hydrogels to mimic plant stems

, Authors: Katsuya Komiyama, Maya Allard, Corentin Eschenbrenner, Clémence Sicard, Ahmed Hamraoui, Francisco Fernandes
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-m6z57
 
Category: Materials Chemistry
,
Working Paper
, Title:

Efficient Exploration of Highly Conductive Pyrrolidinium-based Ionic Plastic Crystals Using Materials Informatics

, Authors: Takuto Ootahara, Kan Hatakeyama-Sato, Morgan L. Thomas, Yuko Takeoka, Masahiro Rikukawa, Masahiro Yoshizawa-Fujita
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-1hxh7-v3
 
Category: Energy
,
Working Paper
, Title:

Anion effect in electrochemical CO2 reduction: from spectators to orchestrators

, Authors: Ji Mun Yoo, Johannes Ingenmey, Mathieu Salanne, Maria R. Lukatskaya
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2023-8q0qt-v4
 
Category: Energy
,
Review
, Title:

Materials Challenges for Electric Vehicles

, Authors: Yiyang Li, Maria R. Lukatskaya
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-rr1m3-v2
 
Category: Catalysis
,
Working Paper
, Title:

Switching to the non-PFAS-containing fluorosulfate leaving group, together with a Pd oxidative addition complex: rapid aminations of functionalized aromatics in water

, Authors: Karthik Iyer, Kylee Dismuke Rodriguez, Robert Lammert, Jordan Yirak, John Saunders, Rahul Kavthe, Donald Aue, Bruce Lipshutz
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-2zw90
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Current strategies to improve CAR-T cell persistence

, Authors: Soren Ghorai, Ashley Pearson
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-1v8gw
 
Category: Organic Chemistry
,
Working Paper
, Title:

Discovery, Characterization and Synthetic Application of a Promiscuous Nonheme Iron Biocatalyst with Dual Hydroxylase-Desaturase Activity

, Authors: Hao Xu, Jidong Zhao, Hans Renata
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-f0jb5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Comparative Analysis of Conventional Machine Learning and Graph Neural Network Models for Perovskite Property Prediction

, Authors: Jirui Jin, Somayeh Faraji, Bin Liu, Mingjie Liu
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-bd1x5
 
Category: Physical Chemistry
,
Working Paper
, Title:

Tracking the reaction networks of acetaldehyde oxide and glyoxal oxide Criegee intermediates in the ozone-assisted oxidation reaction of crotonaldehyde

, Authors: Alec DeCecco, Alan Conrad, Arden Floyd, Ahren Jasper, Nils Hansen, Philippe Dagaut, Nath-Eddy Moody, Denisia Popolan-Vaida
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-ggzt4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Mining Medicinally Relevant Bioreduction Substrates Inspired by Ligand-Based Drug Design

, Authors: Alexander Rago, Ioanna Zoi, Jackson Gartman, Kelly McDaniel, Navendu Jana, Dachun Liu, Wen-Ju Bai
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-s40rh
 
Category: Materials Chemistry
,
Working Paper
, Title:

Whole-Teflon Lab on a Film

, Authors: Zhenghao Wang, Yilin Yin, Hongkai Wu
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-vm2pz
 
Category: Polymer Science
,
Working Paper
, Title:

Development of QSAR Models on the Fouling-Release Performance of Silicone Oil-modified Siloxane Polyurethane Coatings

, Authors: Achiya Khanam, Gerardo Casanola-Martin, Amirreza Daghighi, Dean Webster, Bakhtiyor Rasulev
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-1pxc6
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Raw Data and Noise in Spectrophotometry

, Authors: Bruna Falgueras Vallbona, Ardiana Kajtazi, Golnaz Shahtahmassebi, Quentin Hanley
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-bfjw5
 
Category: Materials Science
,
Working Paper
, Title:

Cavitation as a zero-waste circular economy process to convert citrus processing waste into biopolymers in high demand

, Authors: Rosaria Ciriminna, Giuseppe Angellotti, Giovanna Li Petri, Francesco Meneguzzo, Cristina Riccucci, Gabriella Di Carlo, Mario Pagliaro
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-qsvv5
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Insights into Energetic Penalties in Electrochemical CO2 Separation Systems

, Authors: Lauren Clarke, Fikile Brushett
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-875qd
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Understanding the Redox Chemistry of β-diketiminate Supported Aluminium Complexes

, Authors: Madeleine Bell, Fáinché Murphy, Brian McMillan, Catherine Weetman
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-pjktp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Chemography-guided analysis of a reaction path network for ethylene hydrogenation with a model Wilkinson’s catalyst

, Authors: Philippe Gantzer, Ruben Staub, Yu Harabuchi, Satoshi Maeda, Alexandre Varnek
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-zn0g0
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Triple acquisition mass spectrometry (TRAM) combining targeted and non-targeted metabolomics in a single run

, Authors: Lisa Panzenboeck, Harald Schoeny, Bruno Stelzer, Elisabeth Foels, Marvin Glas, Marlene Pühringer, Dorian Hirschmann, Daniela Loetsch, Christian Dorfer, Evelyn Rampler, Gunda Koellensperger
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-w6pc2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Harmonic scale factors of fundamental transitions for dispersion-corrected quantum chemical methods

, Authors: Denis Tikhonov, Igor Gordiy, Danila A. Iakovlev, Alisa A. Gorislav, Mikhail A. Kalinin, Sergei A. Nikolenko, Ksenia M. Malaskeevich, Karina Yureva, Nikita A. Matsokin, Melanie Schnell
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-dwtg3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Separating Hofmeister Trends in the Stern and Diffuse Layer Structures at a Charged Aqueous Interface

, Authors: Nathaniel Tetteh, Shyam Parshotam, Julianne M. Gibbs
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-8xcpf
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Improved synthesis of the unnatural base NaM, and evaluation of its orthogonality in in vitro transcription and translation

, Authors: Anthony Le, Matthew Hartman
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-tpxgq
 
Category: Organic Chemistry
,
Working Paper
, Title:

Molecular Shuttles with a Photoresponsive Macrocycle: Investigating Interactions and Operation within Lipid Membranes

, Authors: Udyogi N. K. Conthagamage, Rajitha T. Rajeshwar, Nasim Akthar, Macallister Lauren Davis, Senuri G. Jayawardana, Lilia Lopez, Jeremy Smith, Micholas Dean Smith, Víctor García-López
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-mn1h9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An Investigation into Transition States of Cyclic Tetra-Atomic Silicon and Germanium Interstellar Dust Compounds: Si(x)C(4−x), Ge(x)C(4−x), and Ge(x)Si(4−x) (x ∈ {1, 2, 3})

, Authors: Adam Mackenzie Flowers, Alex Brown, Mariusz Klobukowski
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-6xq70
 
Category: Organic Chemistry
,
Working Paper
, Title:

Precision Synthesis of Chimeric Peptides through Site-Specific Azomethine Ylide–Dehydroalanine Cycloaddition

, Authors: Masaki Iwata, Naohiko Yoshikai, Kazuya Kanemoto
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-1917n
 
Category: Organic Chemistry
,
Working Paper
, Title:

Thiourea-based Rotaxanes Transport Anions across Membranes of Different Fluidity

, Authors: Nasim Akhtar, Udyogi N. K. Conthagamage, Macallister L. Davis, Víctor García-López
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-vfgq0
 
Category: Physical Chemistry
,
Working Paper
, Title:

Precision Molecular Engineering of Miniaturized Near-Infrared Fluorophores

, Authors: Rongrong Huang, Qinglong Qiao, Tianruo Shen, Xia Wu, Chao Wang, Nannan Ding, Weijie Chi, Huaming Sun, Zhaochao Xu, Yu Fang, Xiaogang Liu
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-h6dvb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Beyond Predefined Ligand Libraries: A Genetic Algorithm Approach for De Novo Discovery of Catalysts for the Suzuki Coupling Reactions

, Authors: Julius Seumer, Jan H. Jensen
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-9xh38-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Describing Chiral Ligands in Palladium-catalyzed Decarboxylative Asymmetric Allylic Allylation: A Critical Comparison of Three Machine Learning Approaches

, Authors: Declan Galvin, Eduardo Alberto Aguilar Bejarano, David M. Rogers, Simon Woodward, Ender Özcan, Patrick J. Guiry, Grazziela Figueredo
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-gxvd9-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Chemically Recyclable and Enzymatically Degradable Polyesters from α-Pinene-Derived Chiral Diols

, Authors: Ganapathy Ranjani, Ximena Lopez-Lorenzo, Sathiyaraj Subramaniyan, Minna Hakkarainen, Per-Olof Syrén
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-d4klb-v2
 
Category: Materials Science
,
Working Paper
, Title:

A novel paradigm approach to design structural natural fiber composites from fully sustainable CO2-derived thermosets with outstanding interfacial strength and circular features

, Authors: Guillem Seychal, Pierre Nickmilder, Vincent Lemaur, Connie Ocando, Bruno Grignard, Philippe Leclère, Christophe Detrembleur, Roberto Lazzaroni, Haritz Sardon, Nora Aranburu, Jean-Marie Raquez
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-ztpnf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accurately Modeling RNA Stem-Loops in an Implicit Solvent Environment

, Authors: Jason Linzer, Ethan Aminov, Aalim Abdullah, Colleen Kirkup, Rebeca Ventura Diaz, Vinay Bijoor, Jiyun Jung, Sophie Huang, Chi Gee Tse, Emily Alvarez-Toucet, Hugo Onghai, Arghya Ghosh, Alex Grodzki, Emilee Haines, Aditya Iyer, Mark Khalil, Alexander Leong, Michael Neuhaus, Joseph Park, Asir Shahid, Matthew Xie, Jan Ziembicki, Carlos Simmerling, Maria Nagan
Version undefined posted 13 May 2024
Posted
May 13, 2024
10.26434/chemrxiv-2024-dldzf
 
Category: Analytical Chemistry
,
Review
, Title:

Hardware and software solutions for implementing nanospray desorption electrospray ionization (nano-DESI) sources on commercial mass spectrometers

, Authors: Lixue Jiang, Ryan Hilger, Julia Laskin
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-rxtmz
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Fragment correlation mass spectrometry: determining the structures of biopolymers in a complex mixture without isolating individual components

, Authors: Yangjie Li, Guy L Cavet, Richard N Zare, Taran Driver
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-pl3t1
 
Category: Nanoscience
,
Working Paper
, Title:

Quantum Control of Nonlinear Dynamics in Confined Fluids

, Authors: Vinitha Johny, Sonia Contera, Siddharth Ghosh
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2023-8k3sq-v4
 
Category: Materials Chemistry
,
Working Paper
, Title:

Organic Ionic Plastic Crystal/PVDF Composites Prepared by Solution Casting

, Authors: Yanyu Wang, Dominic Rochefort
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-m7qqk-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

delta-Amination of Alkyl Alcohols via Energy Transfer Photocatalysis

, Authors: Christian Cristobal, Ines Alonso, María J. Cabrera-Afonso, Javier Adrio, Maria Ribagorda
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-zt1xl-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Mechanism of Ni-NHC CO2 Reduction Catalysis Predominantly Affording Formate via Attack of Metal Hydride to CO2

, Authors: Chen Liao, Kosei Yamauchi, Ken Sakai
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-cv7jt
 
Category: Catalysis
,
Working Paper
, Title:

Temporal Analysis of Products (TAP) Reactor Study of the Dynamics of CO2 Interaction with a Ru/g-Al2O3 Supported Catalyst II: Interaction Strength, Formation of Intermediates and Oxygen Exchange

, Authors: Corinna Fauth, Ali M. Abdel-Mageed, R. Jürgen Behm
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-rvg31
 
Category: Polymer Science
,
Working Paper
, Title:

Functionalized polysaccharides improve sensitivity of tyramide/peroxidase proximity labeling assays through electrostatic interactions

, Authors: Malvina Heiniger, Rosario Vanella, Zarah Walsh-Korb, Michael A. Nash
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-crr79
 
Category: Catalysis
,
Working Paper
, Title:

New sulfenate sources for double pallado-catalyzed cross-coupling reaction: application in symmetrical biarylsulfoxides synthesis, and evidence of TADF properties.

, Authors: Valentin Magné, Iulia Cretoiu, Sonia Mallet-Ladeira, Eddy Maerten, David Madec
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-7hgts
 
Category: Chemical Education
,
Working Paper
, Title:

An Interdisciplinary Study of Perceptions, Efficacy, and Adaptation in Pandemic Pedagogy Supported by the Institutional Data Lake

, Authors: Jia Yi Han, Min Xin Pua, Fun Man Fung
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-k2rc1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of 3-formyl-6-azaindoles via Vilsmeier-Haack formylation of 3-amino-4-methyl pyridines

, Authors: Sergey Ivonin, Volodymyr Voloshchuk, Diana Stepanova, Serhiy Ryabukhin, Dmytro Volochnyuk
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-4ps8d
 
Category: Energy
,
Working Paper
, Title:

Interfacial Water Structural Entropy as the Descriptor for pH-dependent HOR/HER Activity on Pt

, Authors: Nicholas Oliveira, Yushan Yan
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-wsjwh
 
Category: Energy
,
Working Paper
, Title:

Self-Limiting Electrospray Deposition (SLED) of Porous Polyimide Coatings as Effective Lithium-Ion Battery Separator Membranes

, Authors: Robert Green-Warren, Andrew Fassler, Abigail Juhl, Noah McAllister, Andrew Huth, Michael Grzenda, S. Rahman Pejman, Maxim Arkhipov, Michael Durstock, Jonathan Singer
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-3wsx8
 
Category: Organic Chemistry
,
Working Paper
, Title:

Streamlining SuFEx Inhibitor Development: A Unified Approach Using Orthogonal Sulfinate Protecting Groups

, Authors: Twinkle Patel, Yumeng Chi, Ramkrishna Laha, Matthew Moschitto
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-b2t53-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Defluorinative Functionalization Approach led by Difluoromethyl Anion Chemistry

, Authors: Kensuke Muta, Kazuhiro Okamoto, Hiroki Nakayama, Shuto Wada, Aiichiro Nagaki
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-5ml66-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields

, Authors: Pavan Kumar Behara, Hyesu Jang, Joshua Horton, Trevor Gokey, David Dotson, Simon Boothroyd, Christopher Bayly, Daniel Cole, Lee-Ping Wang, David Mobley
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-7sv95-v3
 
Category: Catalysis
,
Working Paper
, Title:

The iron-catalysed Suzuki coupling of aryl chlorides

, Authors: Benjamin Rowsell, Harry O'Brien, Gayathri Athavan, Patrick Daley-Dee, Johannes Krieger, Emma Richards, Karl Heaton, Ian Fairlamb, Robin Bedford
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2022-15lfr-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Refining EI-MS library search results through atomic-level insights

, Authors: Umit Volkan Ucak, Islambek Ashyrmamatov, Juyong Lee
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-vrqzf-v2
 
Category: Catalysis
,
Working Paper
, Title:

Selective oxidative coupling of methane via surface-confined methyl-radical transformation

, Authors: Shihui Zou, Junxing Wang, Jian Liu, Qiuyue Zhou, Yang Pan, Wentao Yuan, Jingbo Hu, Yue Wang, Jiuzhong Yang, Yong Wang, Juanjuan Liu, Lu Ma, Yonghua Du, Bo Yang, Jie Fan
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-rmvt4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Photobiocatalytic CO2 reduction into CO by organic nanorods-carbon monoxide dehydrogenase assemblies: surfactant matters

, Authors: Mariia V. Pavliuk, Maximilian Böhm, Janna Wilhelmsen, Henrik Land, Haining Tian
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2023-cnqbr-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

One-step Catalyst-Transfer Macrocyclization: Expanding the Chemical Space of Azaparacyclophanes

, Authors: Josue Ayuso-Carrillo, Federica Fina, El Czar Galleposo, Ruben Ferreira, Pradip Kumar Mondal, Benjamin D. Ward, Davide Bonifazi
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-rfzjm-v2
 
Category: Catalysis
,
Working Paper
, Title:

α-Bromoacetate as a Mild and Safe Brominating Agent in the Light-Driven Vicinal Dibromination of Unactivated Alkene and Alkynes

, Authors: Harshvardhan Singh, Supuni I. N. Hewa Inaththappulige, Raj K. Tak, Ramesh Giri
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-f7t09
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Flexible Electrochemical Stripping for Wastewater Ammonia Recovery with Real-Time Product Tunability

, Authors: Anna Kogler, Meili Gong, William Tarpeh
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-tlxz4
 
Category: Catalysis
,
Working Paper
, Title:

Promoting effect of Pd nanoparticles on SrTi0.8Mn0.2O3 in the reverse water-gas shift reaction via the Mars–van Krevelen mechanism

, Authors: Minori Kobayashi, Shimpei Naniwa, Hiroki Matsuo, Shoji Iguchi, Tsunehiro Tanaka, Kentaro Teramura
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-60m8b
 
Category: Materials Chemistry
,
Working Paper
, Title:

Outmost Cationic Surface Charge of Layer-by-Layer Films Prevent Endothelial Cells Migration in Three-dimensional Tissues

, Authors: Jinfeng Zeng, Sven Heilig, Matthias Ryma, Jürgen Groll, Michiya Matsusaki
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-t65n5
 
Category: Materials Chemistry
,
Review
, Title:

Quantitative advantages of corrosion sensing using fluorescence, microscopy, and single-molecule detection

, Authors: Mark Siegel, Lianlian Liu, Zechariah Pfaffenberger, Lydia Kisley
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-12mck
 
Category: Materials Science
,
Working Paper
, Title:

Delayed Fluorescence and Amplified Chirality via Modified Substitution Position for Deep-red Circularly Polarized Organic Light Emitting-diodes

, Authors: Lixun Zhu, Dan Liu, Kaiwen Wu, Guohua Xie, Zheng Zhao, Ben Zhong Tang
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-lljkf
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Digital Chemistry: Navigating the Confluence of Computation and Experimentation – Definition, Status Quo, and Future Perspective

, Authors: Stefan Bräse
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-249fr
 
Category: Organic Chemistry
,
Working Paper
, Title:

Mechanisms of the Gewald synthesis of 2-aminothiophenes from elemental sulfur

, Authors: Jyoti Sharma, Pier Alexandre Champagne
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-3lq16
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Metis - A Python-Based User Interface to Collect Expert Feedback for Generative Chemistry Models

, Authors: Janosch Menke, Yasmine Nahal, Esben Jannik Bjerrum, Mikhail Kabeshov, Samuel Kaski, Ola Engkvist
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-zs5xp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

IEV2Mol: Molecular Generative Model Considering Protein-Ligand Interaction Energy Vectors

, Authors: Mami Ozawa, NOBUAKI YASUO, Masakazu Sekijima
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-0m3br
 
Category: Materials Science
,
Working Paper
, Title:

A Self-Assembled Multiphasic Thin Film as an Oxygen Electrode for Enhanced Durability in Reversible Solid Oxide Cells

, Authors: Fjorelo Buzi, Kosova Kreka, Jose Santiso, Laetitia Rapenne, Zijie Sha, James Douglas, Francesco Chiabrera, Alex Morata, Monica Burriel, Stephen Skinner, Lucile Bernadet, Federico Baiutti, Albert Tarancón
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-c29k4
 
Category: Catalysis
,
Working Paper
, Title:

Platinum-catalyzed Isomerization of Cyclopropenes to 1,3-Dienes

, Authors: Vladyslav Smyrnov, Antonin Homassel, Leander Choudhury, Jerome Waser
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-ckv1v
 
Category: Catalysis
,
Working Paper
, Title:

Sr dope rutile-RuO2 for enhanced Proton exchange membrane electrolyzed water

, Authors: tianyu wu, jinbo wang, mengyi qiu, yubin jiang, chi song, junyi zheng, ru chen
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-frs38
 
Category: Materials Chemistry
,
Working Paper
, Title:

Non-Conventional Bulk Heterojunction Nanoparticle Photocatalysts for Sacrificial Hydrogen Evolution from Water

, Authors: Jai-Ram Mistry, Ewan McQueen, Fabio Nudelman, Reiner Sebastian Sprick, Iain A. Wright
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-tx6bb
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of pi-Extended [1.1]Paracyclophanes, [1.1][n]PCP (n = 2, 3, and 4), and Their Through-space Conjugation

, Authors: Shigeru Yamago, Eiichi Kayahara, Saya Hirata, Yoshiyuki Mizuhata, Yuka Yasuda, Yu Kusakabe, Hironori Kaji
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-h72dt
 
Category: Materials Chemistry
,
Working Paper
, Title:

Conjugated Small Molecules: A Promising Hole Transport Materials in Perovskite Photovoltaics

, Authors: Ilya Martynov, aleksandra zhivchikova, Mikhail Tereshchenko, Iliya Kuznetsov, Marina Tepliakova, Alexander Akkuratov
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-n6w9v
 
Category: Polymer Science
,
Working Paper
, Title:

Controlling molar mass and dispersity in polymers through deuteration: the case of poly(phenyl D3-vinyl sulfide)

, Authors: Anastasia Kutskaya, Mikhail Polynski, Konstantin Rodygin, Nina Demchenko, Valentine Ananikov
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-xxvdt
 
Category: Organic Chemistry
,
Working Paper
, Title:

Continuous collective analysis of chemical reactions

, Authors: Maowei Hu, Lei Yang, Nathaniel Twarog, Jason Ochoada, Yong Li, Brandon Young, Jeanine Price, Kevin McGowan, Theresa Nguyen, Zhe Shi, Mary Ashley Rimmer, Shea Mercer, Zoran Rankovic, Anang Shelat, Daniel Blair
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-dkvgt
 
Category: Materials Science
,
Working Paper
, Title:

Programming Fluid Motion Using Multi-Enzyme Micropump Systems

, Authors: Jiaqi Song, Jianhua Zhang, Jinwei Lin, Oleg Shklyaev, Shanid Shrestha, Aditya Sapre, Anna Balazs, Ayusman Sen
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-ghksq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Deciphering molecular embeddings with centered kernel alignment

, Authors: Matthias Welsch, Steffen Hirte, Johannes Kirchmair
Version undefined posted 14 May 2024
Posted
May 14, 2024
10.26434/chemrxiv-2024-f8bnk-v2
 
Category: Energy
,
Working Paper
, Title:

Unraveling the structure and composition of Li4Mn2O4.5 (Li2O•Li0.667Mn1.333O2) electrodes for lithium batteries

, Authors: Adam Tornheim, Anh Vu, Indrani Roy, Christopher Johnson, Jason Croy, Michael Thackeray
Version undefined posted 15 May 2024
Posted
May 15, 2024
10.26434/chemrxiv-2024-fl2mb
 
Category: Catalysis
,
Working Paper
, Title:

Modular, Atroposelective Total Synthesis of Micitide 982

, Authors: Hiroshige Ogawa, Longhui Yu, Shangzhao Li, Yuuya Nagata, Tsz Ki Chan, Yudai Matsuda, Jing Liu, Yong-Xin Li, Hugh Nakamura
Version undefined posted 15 May 2024
Posted
May 15, 2024
10.26434/chemrxiv-2024-cw501
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Quantum dot-based FRET nanosensors for Talin-membrane assembly and mechanosensing

, Authors: Audrey Ntadambanya, Julien Pernier, Violaine David, Kimihiro Susumu, Igor Medintz, Mayeul Collot, Andrey Klymchenko, Niko Hildebrandt, Isabelle Le Potier, Christophe Le Clainche, Marcelina Cardoso Dos Santos
Version undefined posted 15 May 2024
Posted
May 15, 2024
10.26434/chemrxiv-2023-3ftxd-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Exogenous Photocatalyst-Free Aryl Radical Generation from Diaryliodonium Salts and use in Metal-Catalyzed C–H Arylation

, Authors: Jonathan Galicia, Nicholas McDonald, Christopher Bennett, Jiajun He, Mark Glossbrenner, Erik Romero
Version undefined posted 15 May 2024
Posted
May 15, 2024
10.26434/chemrxiv-2023-kjgxz-v4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Learning Force Field Parameters from Differentiable Particle-Field Molecular Dynamics

, Authors: Manuel Carrer, Henrique Musseli Cezar, Sigbjørn Løland Bore, Morten Ledum, Michele Cascella
Version undefined posted 15 May 2024
Posted
May 15, 2024
10.26434/chemrxiv-2024-js244-v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Particle-particle interface corrosion of cold sprayed copper in dilute nitric acid solution: Geometry-controlled corrosion mechanism

, Authors: Xuejie Li, Fraser Filice, Jeffrey Henderson, Mehran Behazin, Sridhar Ramamurthy, Ivan Barker, Sebastian Skaanvik, Reza Moshrefi, Samantha Gateman, David Shoesmith, James Noël
Version undefined posted 15 May 2024
Posted
May 15, 2024
10.26434/chemrxiv-2024-vlh6f
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Multiscale Simulation of Plastic Transformations: The Case of Base-Assisted Dehydrochlorination of Polyvinyl Chloride

, Authors: Sophia Ezendu, Ademola Soyemi, Tibor Szilvasi
Version undefined posted 15 May 2024
Posted
May 15, 2024
10.26434/chemrxiv-2024-2tcx0
 
Category: Catalysis
,
Working Paper
, Title:

Plasma-Structured Molybdenum Oxycarbides Enabling Ultrastable Acidic Hydrogen Evolution up to 10 A cm-2

, Authors: Shiwen Wu, Taesoon Hwang, Amirarsalan Mashhadian, Tianyi Li, Kyeongjae Cho, Guoping Xiong
Version undefined posted 15 May 2024
Posted
May 15, 2024
10.26434/chemrxiv-2024-dmpdd
 
Category: Materials Chemistry
,
Working Paper
, Title:

Alkali-independent Anion Redox in LiNaFeS2

, Authors: Michelle D. Qian, Eshaan S. Patheria, Nicholas V. Dulock, Colin T. Morrell, Kimberly A. See
Version undefined posted 15 May 2024
Posted
May 15, 2024
10.26434/chemrxiv-2024-cczr2
 
Category: Polymer Science
,
Working Paper
, Title:

A Mechanism-Based Reaction-Diffusion Model for Accelerated Discovery of Thermoset Resins Frontally Polymerized by Olefin Metathesis

, Authors: Donald Bistri, Ignacio Arretche, Jacob J. Lessard, Michael Zakoworotny, Sagar Vyas, Laurence Rongy, Rafael Gómez Bombarelli, Jeffrey S. Moore, Philippe Geubelle
Version undefined posted 15 May 2024
Posted
May 15, 2024
10.26434/chemrxiv-2024-32jjb
 
Category: Organic Chemistry
,
Working Paper
, Title:

Chemoselective Hydrogenolysis of Urethanes to Formamides and Alcohols in the Presence of More Electrophilic Carbonyl Compounds

, Authors: Takanori Iwasaki, Yuto Yamada, Naoki Naito, Kyoko Nozaki
Version undefined posted 15 May 2024
Posted
May 15, 2024
10.26434/chemrxiv-2024-69jc4
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Imaging-based profiling for elucidation of antibacterial mechanisms of action

, Authors: Anna A. Baranova, Vera A. Alferova, Vladimir A. Korshun, Anton P. Tyurin
Version undefined posted 15 May 2024
Posted
May 15, 2024
10.26434/chemrxiv-2024-w4vth
 
Category: Polymer Science
,
Working Paper
, Title:

Copolymer-Coated Gold Nanoparticles: Enhanced Stability and Customizable Functionalization for Biological Assays

, Authors: Dario Brambilla, Federica Panico, Lorenzo Zarini, Alessandro Mussida, Anna Maria Ferretti, Mete Aslan, M. Selim Ünlü, Marcella Chiari
Version undefined posted 15 May 2024
Posted
May 15, 2024
10.26434/chemrxiv-2024-03h99
 
Category: Catalysis
,
Working Paper
, Title:

Modeling Realistic Structures of Trimetallic Nanoalloy Catalysts Using Chemically Meaningful Descriptors

, Authors: Arravind Subramanian, Mikhail Polynski, Mathan K. Eswaran, Sergey Kozlov
Version undefined posted 15 May 2024
Posted
May 15, 2024
10.26434/chemrxiv-2024-m3mln
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Second Coordination Sphere Effects in an Earth-Abundant Monometallic Complex as Catalyst Dictate Highly Selective Photochemical Conversion of CO2 to HCOOH

, Authors: Hemlata Agarwala, Vincent Artero, Marc Fontecave
Version undefined posted 15 May 2024
Posted
May 15, 2024
10.26434/chemrxiv-2024-zfvbq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

ASSESTMENT OF CARBON (II) OXIDE IN RESIDENTIAL AND INDUSTRIAL AREAS OF KADUNA METROPOLIS

, Authors: Emmanuel Kambai Duniya
Version undefined posted 16 May 2024
Posted
May 16, 2024
10.26434/chemrxiv-2024-m8t9h
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The gallophosphate cloverite – A promising adsorbent for environmental remediation…?

, Authors: Michael Fischer
Version undefined posted 16 May 2024
Posted
May 16, 2024
10.26434/chemrxiv-2024-nt5f2
 
Category: Catalysis
,
Working Paper
, Title:

Diverse Effects of Ferromagnetic-Paramagnetic Phase Transition on the Activity and Selectivity of Ferromagnetic Catalysts

, Authors: Ya Chen, Yonghua Liu, Gaomou Xu, Tao Wang
Version undefined posted 16 May 2024
Posted
May 16, 2024
10.26434/chemrxiv-2024-848sw
 
Category: Energy
,
Working Paper
, Title:

Revealing the Molecular Origin of Driving Forces and Thermodynamic Barriers for Li+ Ion Transport to Electrode-Electrolyte Interfaces

, Authors: Abhishek Aggarwal, Kiarash Gordiz, Artem Baskin, Daniele Vivona, Joakim Halldin Stenlid, John W. Lawson, Jeffrey C. Grossman, Yang Shao-Horn
Version undefined posted 16 May 2024
Posted
May 16, 2024
10.26434/chemrxiv-2024-hn926
 
Category: Physical Chemistry
,
Working Paper
, Title:

Concentration-Dependent Aggregation of Methylene Blue Acting as a Photoredox Catalyst

, Authors: Benjamin Thompson, Anshu Kumar, Vanessa Huxter
Version undefined posted 16 May 2024
Posted
May 16, 2024
10.26434/chemrxiv-2024-wlprm
 
Category: Polymer Science
,
Review
, Title:

A review of recent theoretical advances in polymer brushes

, Authors: Mike Edwards
Version undefined posted 16 May 2024
Posted
May 16, 2024
10.26434/chemrxiv-2024-j1h6p
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Solving the vibrational Schrödinger equation with artificial neural networks

, Authors: Shuaishuai Zhao, Dong H. Zhang
Version undefined posted 16 May 2024
Posted
May 16, 2024
10.26434/chemrxiv-2024-2qw5x
 
Category: Materials Science
,
Working Paper
, Title:

Statistical Mechanics of Kevlar® KM2® Plus Nanostructure: Deformations and High-Rate Impact

, Authors: Michael Ploch, Michael Roenbeck, Jacob Pretko, Christopher Seay, Kenneth Strawhecker, Steven Lustig
Version undefined posted 16 May 2024
Posted
May 16, 2024
10.26434/chemrxiv-2024-fgvst
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Techno-economic Analysis and Life Cycle Assessment of Biomass-Derived Polyhydroxyurethane and Non-Isocyanate Polythiourethane Production and Reprocessing

, Authors: Chloe Liang, Yasheen Jadidi, Yixuan Chen, Ulises Gracida-Alvarez, John Torkelson, Troy Hawkins, Jennifer Dunn
Version undefined posted 16 May 2024
Posted
May 16, 2024
10.26434/chemrxiv-2024-wljm9
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Multi Analyte Concentration Analysis of Marine Samples Through Regression Based Machine Learning

, Authors: Nicole North, Jessica Clark, Abigail Enders, Alex Grooms, Salmika Wairegi, Kezia Duah, Efthimia Palassis-Naziri, Abraham Badu-Tawiah, Heather Allen
Version undefined posted 16 May 2024
Posted
May 16, 2024
10.26434/chemrxiv-2024-dfdcl-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Variant on the CREST iMTD Algorithm for Non-Covalent Clusters of Flexible Molecules

, Authors: Nathanael J. King, Ian LeBlanc, Alex Brown
Version undefined posted 16 May 2024
Posted
May 16, 2024
10.26434/chemrxiv-2023-hvs2p-v3
 
Category: Catalysis
,
Working Paper
, Title:

Key role of density functional approximation in predicting M-N-C catalyst activities for oxygen reduction

, Authors: Brett Henderson, Sofia Donnecke, Scott N. Genin, Ilya G. Ryabinkin, Irina Paci
Version undefined posted 16 May 2024
Posted
May 16, 2024
10.26434/chemrxiv-2024-4gl8d-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Physics-Based Synthetic Data Model for Automated Segmentation in Catalysis Microscopy

, Authors: Maurits Vuijk, Gianmarco Ducci, Luis Sandoval, Markus Pietsch, Karsten Reuter, Thomas Lunkenbein, Christoph Scheurer
Version undefined posted 16 May 2024
Posted
May 16, 2024
10.26434/chemrxiv-2024-6b4h0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Systematic and unbiased pathway exploration by artificial force application to a generic neural network potential

, Authors: Tomoya Ichino, Hitoshi Nabata, Kota Matsumoto, Taisuke Hasegawa, Satoshi Maeda
Version undefined posted 16 May 2024
Posted
May 16, 2024
10.26434/chemrxiv-2024-9h20v
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A spectroscopic and computational evaluation of uranyl oxo engagement with transition metal cations

, Authors: Dominique Brager, Ahan Panchal, Christopher Cahill
Version undefined posted 16 May 2024
Posted
May 16, 2024
10.26434/chemrxiv-2024-mpztp
 
Category: Materials Science
,
Working Paper
, Title:

Electronic band offset in a diamond|cBN|diamond system for modulation doping

, Authors: Qiyuan Ruan, Xingfu Li, Boris I. Yakobson
Version undefined posted 16 May 2024
Posted
May 16, 2024
10.26434/chemrxiv-2024-0rkw6
 
Category: Catalysis
,
Working Paper
, Title:

Ruthenium-catalyzed deformylative C–C activation and carbene insertion towards diversity-oriented synthesis of unsymmetrical biaryldiols and heterobiaryl amino alcohols

, Authors: Chandan Kumar Giri, Tejender Singh, Sudeshna Mondal, Soumya Ghosh, Mahiuddin Baidya
Version undefined posted 16 May 2024
Posted
May 16, 2024
10.26434/chemrxiv-2024-3j2r1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Selective Sensing of Catechol Aldehydes Levels in Living Systems using FLIM-FRET

, Authors: John Talbott, Rachel Wills, Rajendra Pratap Shirke, Leslie Hassanein, David Weinshenker, Monika Raj
Version undefined posted 16 May 2024
Posted
May 16, 2024
10.26434/chemrxiv-2024-51nj8
 
Category: Materials Science
,
Working Paper
, Title:

PerQueue: Managing Complex and Dynamic Workflows

, Authors: Benjamin Sjølin, William Hansen, Armando Antonio Morin-Martinez, Martin Hoffmann Petersen, Laura Hannemose Rieger, Tejs Vegge, Juan Maria Garcia-Lastra, Ivano Eligio Castelli
Version undefined posted 16 May 2024
Posted
May 16, 2024
10.26434/chemrxiv-2024-368wd
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Parameterization of a Fluctuating Charge Model for Complexes Containing 3d Transition Metals

, Authors: Luke Landry, Pengfei Li
Version undefined posted 16 May 2024
Posted
May 16, 2024
10.26434/chemrxiv-2024-lpsvj
 
Category: Materials Science
,
Working Paper
, Title:

Hydrogen-driven boron nitride phase differentiation during the epitaxial nucleation on the diamond (001) surface

, Authors: Ting Cheng, Ksenia V. Bets, Boris I. Yakobson
Version undefined posted 16 May 2024
Posted
May 16, 2024
10.26434/chemrxiv-2024-9g6hj
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Autonomous battery optimisation by deploying distributed experiments and simulations

, Authors: Monika Vogler, Simon Steensen, Francisco Ramirez, Leon Merker, Jonas Busk, Johan M. Carlsson, Laura Rieger, Bojing Zhang, Francois Liot, Giovanni Pizzi, Felix Hanke, Eibar Flores, Hamidreza Hajiyani, Stefan Fuchs, Alexey Sanin, Miran Gaberscek, Ivano Castelli, Simon Clark, Tejs Vegge, Arghya Bhowmik, Helge Sören Stein
Version undefined posted 16 May 2024
Posted
May 16, 2024
10.26434/chemrxiv-2024-vfq1n
 
Category: Energy
,
Working Paper
, Title:

Voltage Relaxation Characterization Methods in Lithium-Ion Batteries

, Authors: Alexa Fernando, Matthias Kuipers, Georg Angenendt, Kai-Philip Kairies, Matthieu Dubarry
Version undefined posted 16 May 2024
Posted
May 16, 2024
10.26434/chemrxiv-2024-w1jls
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Chemical diversity and versatility of polyoxometalate ligands: homologous series of twenty-five new structures with polyoxometalates binding to alkali, alkaline earth, lanthanide, and actinide ions

, Authors: Ian Colliard, Gauthier Deblonde
Version undefined posted 16 May 2024
Posted
May 16, 2024
10.26434/chemrxiv-2024-sfgpc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Theory of Resonance Suppression in Vibrational Polariton Chemistry

, Authors: Sebastian Montillo Vega, Wenxiang Ying, Pengfei Huo
Version undefined posted 16 May 2024
Posted
May 16, 2024
10.26434/chemrxiv-2024-m7t4c
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Absorption Intensities of Organic Molecules from Electronic Structure Calculations versus Experiments: The Effect of Solvation, Method, Basis Set, and Transition Moment Gauge

, Authors: Jorge C. Garcia-Alvarez, Samer Gozem
Version undefined posted 16 May 2024
Posted
May 16, 2024
10.26434/chemrxiv-2024-qn1rp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

3’-O-β-Glycosylation of nucleoside analogues using a promiscuous bacterial glycosyltransferase

, Authors: Jonathan Dolan, Tessa Keenan, Caecilie Benckendorff, Aisling Ní Cheallaigh, Martin Fascione, Gavin Miller
Version undefined posted 16 May 2024
Posted
May 16, 2024
10.26434/chemrxiv-2024-bmvt7
 
Category: Energy
,
Review
, Title:

A comprehensive review on biomethane production from biogas separation and its techno-economic assessments

, Authors: Ross SWINBOURN, Chaoen Li, Feng Wang
Version undefined posted 16 May 2024
Posted
May 16, 2024
10.26434/chemrxiv-2024-g3s0h
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Insights into the mechanisms of optical cavity-modified ground-state chemical reactions

, Authors: Yaling Ke, Jeremy Richardson
Version undefined posted 16 May 2024
Posted
May 16, 2024
10.26434/chemrxiv-2023-4l7zm-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Identifying Sources of NOx emissions from Aircraft through Source Apportionment and Regression Models

, Authors: Daniel Goldberg, Benjamin de Foy, M. Omar Nawaz, Jeremiah Johnson, Greg Yarwood, Laura Judd
Version undefined posted 17 May 2024
Posted
May 17, 2024
10.26434/chemrxiv-2024-g65lr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

MISTER-T: An Open-Source Software Package for Quantum Optimal Control of Multi-Electron Systems on Arbitrary Geometries

, Authors: Yuan Chen, Mahmut Okyay, Bryan Wong
Version undefined posted 17 May 2024
Posted
May 17, 2024
10.26434/chemrxiv-2024-5vkbp
 
Category: Organic Chemistry
,
Working Paper
, Title:

Path-independent all-visible orthogonal photoswitching for applications in multi-photochromic polymers and molecular computing

, Authors: Laura Köttner, Henry Dube
Version undefined posted 17 May 2024
Posted
May 17, 2024
10.26434/chemrxiv-2024-v95dn
 
Category: Catalysis
,
Working Paper
, Title:

Preserving Precise Choreography of Bonds in Stereoretentive Olefin Metathesis: New Type of Ligand Allows High Z-Selectivity Even at Elevated Temperature

, Authors: Łukasz Grzesiński, Maryana Nadirova, Jannick Guschlbauer, Artur Brotons-Rufes, Albert Poater, Anna Kajetanowicz, Karol Grela
Version undefined posted 17 May 2024
Posted
May 17, 2024
10.26434/chemrxiv-2024-5td92
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Synthesis, Reactivity, and Bonding Analysis of a Tetracoordinated Nickel Carbene

, Authors: Pablo M. Pérez-García, María L. G. Sansores-Paredes, Célia Fonseca Guerra, Pascal Vermeeren, Marc-Etienne Moret
Version undefined posted 17 May 2024
Posted
May 17, 2024
10.26434/chemrxiv-2024-pdbsm-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Precise and accurate determination of the pKw of water via a new protocol within the Blue Moon ensemble

, Authors: Daniel Muñoz-Santiburcio
Version undefined posted 17 May 2024
Posted
May 17, 2024
10.26434/chemrxiv-2024-nd80s-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Hexacyclotetradecenes as Polycyclic Fused exo-Norbornene Monomers: Synthesis of Cyclic Olefin Copolymers via Ti-Catalyzed Controlled Polymerization

, Authors: Eri Funahashi, Yusuke Iwata, Shin-ichi Matsuoka
Version undefined posted 17 May 2024
Posted
May 17, 2024
10.26434/chemrxiv-2024-bdl9p-v2
 
Category: Catalysis
,
Working Paper
, Title:

Synthesis of Polyurethane Thermoplastic Elastomer via Phosphonium Borane Lewis Pair Mediated Sequential Homopolymerization of Epoxides and Copolymerization of Epoxides and p-Tosyl Isocyanate

, Authors: Jiayue Zhao, Xinyuan Song, Xiaoyu Guo, Abin Sun, Minmin Shi, Yanru Gu, Xiaowu Wang, Ronglin Zhong, Zhibo Li
Version undefined posted 17 May 2024
Posted
May 17, 2024
10.26434/chemrxiv-2024-bt3zl
 
Category: Materials Science
,
Working Paper
, Title:

Accelerating Dental Adhesive Innovations Through Active Learning and Bayesian Optimization

, Authors: Ramsey Issa, Robert Sorenson, Taylor D. Sparks
Version undefined posted 17 May 2024
Posted
May 17, 2024
10.26434/chemrxiv-2024-qvpz7
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Evaluating the generalizability of graph neural networks for predicting collision cross section

, Authors: Chloe Engler Hart, António José Preto, Shaurya Chanana, David Healey, Tobias Kind, Daniel Domingo-Fernández
Version undefined posted 17 May 2024
Posted
May 17, 2024
10.26434/chemrxiv-2024-32j2t
 
Category: Materials Chemistry
,
Working Paper
, Title:

GaSI: A wide gap non-centrosymmetric helical crystal

, Authors: Kaitlyn Dold, Dmitri Cordova, Sirisak Singsen, Joseph Nguyen, Griffin Milligan, Marcus Marracci, Ze-Fan Yao, Joseph Ziller, Dmitry Fishman, Elizabeth M. Y. Lee, Maxx Arguilla
Version undefined posted 17 May 2024
Posted
May 17, 2024
10.26434/chemrxiv-2024-f4s7c
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Universal Fragmentation Model for Tandem Mass Spectrometry Based Molecular Structural Elucidation

, Authors: Bela Paizs, Daniel McGill, Daniel Simon, Zoltan Takats
Version undefined posted 17 May 2024
Posted
May 17, 2024
10.26434/chemrxiv-2024-fmf67
 
Category: Polymer Science
,
Working Paper
, Title:

Foaming enables material-efficient bioplastic products with minimal persistence

, Authors: Bryan James, Yanchen Sun, Kali Pate, Rahul Shankar, Mounir Izallalen, Sharmistha Mazumder, Steven Perri, Katelyn Houston, Brian Edwards, Jos de Wit, Christopher Reddy, Collin Ward
Version undefined posted 17 May 2024
Posted
May 17, 2024
10.26434/chemrxiv-2024-nmcb0
 
Category: Materials Chemistry
,
Working Paper
, Title:

Self-organized Patterns in Predator-Prey Droplet Systems

, Authors: Yutong Liu, R. Kailasham, Pepijn Moerman, Aditya Khair, Lauren Zarzar
Version undefined posted 17 May 2024
Posted
May 17, 2024
10.26434/chemrxiv-2024-15zsd
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Quantum chemistry based prediction of electron ionization mass spectra for environmental chemicals

, Authors: Helge Hecht, Wudmir Y. Rojas, Zargham Ahmad, Aleš Křenek, Jana Klánová, Elliott J. Price
Version undefined posted 17 May 2024
Posted
May 17, 2024
10.26434/chemrxiv-2024-2ngwq-v2
 
Category: Materials Science
,
Review
, Title:

Molybdenum Disulfide MoS2 and the q-BWF line shapes (Raman Spectroscopy)

, Authors: Amelia Carolina Sparavigna
Version undefined posted 17 May 2024
Posted
May 17, 2024
10.26434/chemrxiv-2024-cprs3-v3
 
Category: Polymer Science
,
Working Paper
, Title:

Automated experiment and data generation by foundation models for synthesizing polyamic acid particles

, Authors: Kan Hatakeyama-Sato, Hiroki Ishikawa, Shinya Takaishi, Yasuhiko Igarashi, Yuta Nabae, Teruaki Hayakawa
Version undefined posted 17 May 2024
Posted
May 17, 2024
10.26434/chemrxiv-2024-zfwxg
 
Category: Materials Chemistry
,
Working Paper
, Title:

Size-Dependent Spin Crossover and Bond Flexibility in Metal-Organic Framework Nanoparticles

, Authors: Audrey Davenport, Checkers Marshall, Taichi Nishiguchi, Kentaro Kadota, Anastasia Andreeva, Satoshi Horike, Carl Brozek
Version undefined posted 17 May 2024
Posted
May 17, 2024
10.26434/chemrxiv-2024-drdpr
 
Category: Organic Chemistry
,
Working Paper
, Title:

New strategies for diversifying steroidal scaffold to generate b17-heterocycle-substituted derivatives from a common readily accessible intermediate

, Authors: Ryan Rutkoski, Andrey Firsov, Hongdi Wu, Pavel Nagorny
Version undefined posted 17 May 2024
Posted
May 17, 2024
10.26434/chemrxiv-2024-c7539
 
Category: Physical Chemistry
,
Working Paper
, Title:

Ultrafast Dynamics of a Red-Light-Activated Organic Photocatalyst in the Oxidative Hydroxylation of Phenylboronic Acid

, Authors: Anshu Kumar, Benjamin Thompson, Md Mubarak Hossain, Thomas Gianetti, Vanessa Huxter
Version undefined posted 17 May 2024
Posted
May 17, 2024
10.26434/chemrxiv-2024-cnc9w
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Annealing 1,2,4-Triazine to Iridium(III) Complexes Induces Luminogenic Behaviour in Bioorthogonal Reactions with Stain Alkynes.

, Authors: Lydia Cooke, Katie Gristwood, Kate Adamson, Mark Sims, Michael Deary, Dawn Bruce, Antony Antoniou, Hannah Walden, James Knight, Timothé Antoine-Brunet, Marie Joly, David Goyard, Pierre-Henri Lanoë, Nathalie Berthet, Valery Kozhevnikov
Version undefined posted 17 May 2024
Posted
May 17, 2024
10.26434/chemrxiv-2024-r4p1p
 
Category: Analytical Chemistry
,
Working Paper
, Title:

STRUCTURE CONFIRMATION, REACTIVITY, BACTERIAL MUTAGENICITY AND QUANTIFICATION OF 2,2,4-TRIBROMO-5-HYDROXYCYCLOPENT-4-ENE-1,3-DIONE IN DRINKING WATER

, Authors: Davide Ciccarelli, Ben Lancaster, D. Christopher Braddock, Matteo Calvaresi, Miroslav Mišík, Siegfried Knasmuller, Edoardo Jun Mattioli, Francesco Zerbetto, Andrew J.P. White, Tim Marczylo, Timothy W. Gant, Leon Barron
Version undefined posted 17 May 2024
Posted
May 17, 2024
10.26434/chemrxiv-2024-4z0xg-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Analysis of the change in molecular complexity of reaction products in process development activities at AstraZeneca over time.

, Authors: George Karageorgis, James Douglas, Gareth Howell
Version undefined posted 17 May 2024
Posted
May 17, 2024
10.26434/chemrxiv-2024-4kk6v
 
Category: Organic Chemistry
,
Working Paper
, Title:

Fully Automated Reaction Operation Driven by Accurate Inline FTIR Analysis based on Linear-Combination Strategy

, Authors: Yosuke Ashikari, Takashi Tamaki, Kyosuke Tomite, Yuya Yonekura, aiichiro nagaki
Version undefined posted 17 May 2024
Posted
May 17, 2024
10.26434/chemrxiv-2024-vtdv1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Effect of Electric Fields on the Decomposition of Phosphate Esters

, Authors: Zhaoran Zhu, James P. Ewen, Efstratios M. Kritikos, Andrea Giusti, Daniele Dini
Version undefined posted 17 May 2024
Posted
May 17, 2024
10.26434/chemrxiv-2024-d3kz2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

High-resolution Raman imaging of >300 patient-derived cells from nine different leukemia subtypes: a global clustering approach

, Authors: Renzo Vanna, Andrea Masella, Manuela Bazzarelli, Paola Ronchi, Aufried T. M. Lenferink, Cristina Tresoldi, Carlo Morasso, Marzia Bedoni, Giulio Cerullo, Dario Polli, Fabio Ciceri, Giulia De Poli, Matteo Bregonzio, Cees Otto
Version undefined posted 17 May 2024
Posted
May 17, 2024
10.26434/chemrxiv-2024-xpzhc-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Liquid Crystalline Pressure-Sensitive Adhesive based on a Shape-Assisted Molecular Assembly with Electron-Deficient Twofold Columnar π-Stacking

, Authors: Kota Ono, Kensuke Suga, Mitsuo Hara, Katsuki Miyokawa, Tsubasa Honda, Kazuya Otsubo, Shohei Saito
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-n73xg
 
Category: Physical Chemistry
,
Working Paper
, Title:

Benchmarking Charge-Transfer Excited States in TADF Emitters: ∆DFT outperforms TD-DFT for Emission Energies

, Authors: Thomas Froitzheim, Lukas Kunze, Stefan Grimme, John Herbert, Jan-Michael Mewes
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-l0550
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The secondary nucleation of alpha-synuclein amyloid fibrils is suppressed under fully quiescent conditions

, Authors: Azad Farzadfard, Thomas O. Mason, Antonin Kunka, Kaare Bjerregaard-Andersen, Pekka Kallunki, Alexander K. Buell
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-npb8z
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Chelate Complexes of 3d Transition Metal Ions – A Challenge for Electronic-Structure Methods?

, Authors: Lukas Hehn, Peter Deglmann, Michael Kühn
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2023-9z6bg-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Conformational Studies of Globular Proteomimetic Brush Polymers of Structured and Unstructured Peptides

, Authors: Julia Oktawiec, Omar Ebrahim, Yu Chen, Kaylen Su, Christopher Sharpe, Nathan Rosenmann, Clara Barbut, Steven Weigand, Matthew Thompson, James Byrnes, Baofu Qiao, Nathan Gianneschi
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-j3zrm
 
Category: Organic Chemistry
,
Working Paper
, Title:

Efficient Peptide Alkyl Thioester Synthesis from Advanced Thiols and Peptide Hydrazides

, Authors: Julie Di Adamo, Nathalie Ollivier, Vincent Diemer, Oleg Melnyk
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-9c0fk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

HSADab: A Comprehensive Database for Human Serum Albumin

, Authors: Lei Zheng, Zhaoyi Zeng, Yao Zhao, Xiao Liu, Zhe Huai, Xudong Zhang, Zhaoxi Sun, John Z.H. Zhang
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-rh9r2
 
Category: Catalysis
,
Working Paper
, Title:

Enantioselective Synthesis of α-Aryl Ketones by a Cobalt Catalyzed Semipinacol Rearrangement

, Authors: Panagiotis G. Kalomenopoulos, Balakumar Emayavaramban, Craig P. Johnston
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-59kcj
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Magnetic Nanoparticle Aggregation and Complete De-Encapsulation of Such Aggregates from a Liquid Drop Interior

, Authors: Swarup Subudhi, Ghansham Chandel, Vishal Sivasankar, Siddhartha Das
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-rct3d
 
Category: Materials Chemistry
,
Working Paper
, Title:

When can we trust structural models derived from pair distribution function measurements?

, Authors: Phillip Maffettone, William Fletcher, Thomas Nicholas, Volker Deringer, Jane Allison, Lorna Smith, Andrew Goodwin
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-xc7m8
 
Category: Materials Science
,
Working Paper
, Title:

Bio-Inspired 3D Printing of Layered Structures Utilizing Stabilized Amorphous Calcium Carbonate within Biodegradable Matrices

, Authors: Hadar Shaked, Daniela Dobrynin, Iryna Polishchuk, Alexander Katsman, Boaz Pokroy
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-b2dqm-v3
 
Category: Polymer Science
,
Working Paper
, Title:

The effect of local chain stiffness on oligomer crystallization from a melt

, Authors: Pierre Kawak, Christopher Akiki, Douglas Tree
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-j58fh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Free Energy Analysis of Peptide-Induced Pore Formation in Lipid Membranes by Bridging Atomistic and Coarse-Grained Simulations

, Authors: Joshua Richardson, Reid Van Lehn
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-qp6qr
 
Category: Catalysis
,
Working Paper
, Title:

Formate-Mediated Aryl Halide Reductive Cross-Coupling Catalyzed by Iodide-Bridged Palladium(I) Dimers: Experi-mental and Computational Studies

, Authors: Yoon Cho, Yu-Hsiang Chang, Zachary Strong, Kevin Quirion, Zachary Dubey, Nam Nguyen, Seoyoung Lee, Nicholas White, Peng Liu, Michael Krische
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-fmc1n
 
Category: Materials Chemistry
,
Review
, Title:

Chemical programming of solubilizing, non-equilibrium active droplets

, Authors: Kueyoung Kim, Rebecca Balaj, Lauren Zarzar
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-hgpp7
 
Category: Organic Chemistry
,
Working Paper
, Title:

Oxidative nitrogen insertion into silyl enol ether C=C bonds

, Authors: Alex Lin, Arghya Ghosh, Simon Yellen, Zachary T. Ball, Laszlo Kurti
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-2k2g0
 
Category: Materials Chemistry
,
Working Paper
, Title:

Predictive crystallography at scale: mapping, validating, and learning from 1,000 crystal energy landscapes

, Authors: Christopher R. Taylor, Patrick W. V. Butler, Graeme Day
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-0c329
 
Category: Energy
,
Working Paper
, Title:

Polycycloalkanes at the Helm: Exploring eFuel with Norbornyl Derivatives

, Authors: Feng Wang, Delano P Chong
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-14pht
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Heteroaryl derivatives of suvorexant as OX1R selective PET ligand candidates: Cu-mediated 18F-fluorination of boroxines, in vitro and initial in vivo evaluation

, Authors: Kim-Viktoria Bolik, Jan Hellmann, Simone Maschauer, Eduard Neu, Jürgen Einsiedel, Patrick Riss, Nora Vogg, Jörg König, Martin Fromm, Harald Hübner, Peter Gmeiner, Olaf Prante
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-4052q
 
Category: Organic Chemistry
,
Working Paper
, Title:

Antibacterial and antileishmanial activity of 1,4-dihydropyridine derivatives

, Authors: Thaís Oliveira, Jackson Silva, Nagela Silva, Paulo Félix, Andreia Oliveira, Carlos Martins, Lizandra Magalhães, Antônio Crotti
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-3x7wm
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthetic Access to L-Guluronic Acid via Fluorine-Directed C-5 Epimerization

, Authors: Nicholas W. See, Norbert Wimmer, Guoqing Zhang, Elizabeth H. Krenske, Vito Ferro
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-sns6w
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Inverse Photoemission Spectroscopy of Coinage Metal Corroles: Comparison with Solution-Phase Electrochemistry

, Authors: Luca Giovanelli, Younal Ksari, Hela Mrezguia, Eric Salomon, Marco Minissale, Abraham Alemayehu, Abhik Ghosh
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-w0j9n
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Target-Directed Dynamic Combinatorial Chemistry Affords Binders of Mycobacterium Tuberculosis IspE

, Authors: Maria Braun-Cornejo, Camilla Ornago, Vidhisha Sonawane, Jörg Haupenthal, Andreas M. Kany, Eleonora Diamanti, Gwenaëlle Jézéquel, Norbert Reiling, Wulf Blankenfeldt, Peter Maas, Anna K. H. Hirsch
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-dh07n
 
Category: Organic Chemistry
,
Working Paper
, Title:

Defluorinative Multicomponent Cascade Reaction of Trifluoromethylarenes via Palladium Photoredox Catalysis

, Authors: Zhibin Li, Lei Bao, Kaihang Wei, Beibei Zhan, Ping Lu, Xiaheng Zhang
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-9m6sx
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ab initio Accuracy Neural Network Potential for Drug-like Molecules

, Authors: Manyi Yang, Duo Zhang, Xinyan Wang, Lingfeng Zhang, Tong Zhu, Han Wang
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-sq8nh
 
Category: Organic Chemistry
,
Working Paper
, Title:

Oxidative amination of unactivated alkenes via nitrogen atom insertion into carbon-carbon double bonds

, Authors: Yannick Brägger, Ann-Sophie Paschke, Nima Nasiri, Bence Botlik, Francesco Felician, Bill Morandi
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-6r5wn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Monte Carlo simulations of water pollutant adsorption at parts-per-billion concentration: A study on 1,4-dioxane

, Authors: Samiha Sharlin, Rodrigo Lozano, Tyler R. Josephson
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-n10tr-v3
 
Category: Materials Science
,
Working Paper
, Title:

Unlocking the Potential of Nanostructured DyFeO3 Pho- tocatalyst for Environmental Remediation: Authenticity and Stability

, Authors: Mohasin Tarek, Ferdous Yasmeen, M. A. Basith
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-qcf03-v3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Confinement Induced Alteration in Interfacial Energy

, Authors: Nitish Singh, Arka Roy, Animangsu Ghatak
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-z1jpj
 
Category: Catalysis
,
Working Paper
, Title:

Oxidative CO2 dehydrogenation of butane on microspherical zeolite-containing composites based on kaolin

, Authors: Olexandra Pertko, Yuliya Voloshyna, Lyubov Patrylak, Angela Yakovenko
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-xqcjg
 
Category: Energy
,
Working Paper
, Title:

Air-stable Membrane-free Magnesium Redox Flow Batteries

, Authors: Rajeev Gautam, Jack McGrath, Xiao Wang, Jianbing Jiang
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-vrn3h
 
Category: Materials Science
,
Working Paper
, Title:

Fluorescent Polymers for Environmental Monitoring: Targeting Pathogens and Metal Contaminants with Naphthalimide Derivatives

, Authors: Joana Galhano, Atanas Kurutos, Georgi Dobrikov, Maria Paula Duarte, Hugo M. Santos, José Luis Capelo Martínez, Carlos Lodeiro, Elisabete Oliveira
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-5bbbm
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Toward Consistent Predictions of Core/Valence Ionization Potentials and Valence Excitation Energies by MRSF-TDDFT

, Authors: Woojin Park, Alireza Lashkaripour, Konstantin Komarov, Seunghoon Lee, Miquel Huix-Rotllant, Cheol Ho Choi
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-jrkwj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Limit theorems for Randić index for Erdos-Rényi graphs

, Authors: Laura Eslava, Sayle Sigarreta Ricardo, Arno Siri-Jégousse
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-bvwhs
 
Category: Materials Science
,
Working Paper
, Title:

Assessment of Radioactive Cesium Contamination in Concrete Structures near Fukushima Daiichi Nuclear Power Plant

, Authors: Kazuo yamada, Hiroyuki Arai, Ippei Maruyama, Kazutoshi Shibuya, Kazuto Endo
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-bqr88
 
Category: Catalysis
,
Working Paper
, Title:

A decarbonized vinyl chloride synthesis via selective oxidative coupling of methyl chloride

, Authors: Yue Wang, Shihui Zou, Abhinandan Nabera, Yang Pan, Xutao Chen, Kunkun Wei, Jingbo Hu, Yilin Zhao, Chengyuan Liu, Juanjuan Liu, Yong Wang, Gonzalo Guillén-Gosálbez, Javier Pérez-Ramírez, Jie Fan
Version undefined posted 20 May 2024
Posted
May 20, 2024
10.26434/chemrxiv-2024-vlq7m-v2
 
Category: Catalysis
,
Working Paper
, Title:

Promoted Hydrogen Peroxide Production from Pure Water on g-C3N4 with Nitrogen Defects Constructed through Solvent-Precursor Interactions: Exploring A Complex Story in Piezo-Photocatalysis

, Authors: Phan Pham Duc Minh, Duc-Viet Nguyen, Minh Chien Nguyen, Nguyen Hoai Anh, Huynh Phuoc Toan, Pho Phuong Ly, Ngoc Linh Nguyen, Tiep Van Nguyen, Minh-Thuan Pham, Thuy Thi Dieu Ung, Do Danh Bich, Pham Thi Hue, Nguyen Thi Ngoc Hue, Van-Han Dang, Woo Jong Yu, Seung Hyun Hur, Nguyen Quang Hung, Luu Anh Tuyen, Hoai Thanh Vuong
Version undefined posted 21 May 2024
Posted
May 21, 2024
10.26434/chemrxiv-2024-2xc9n
 
Category: Organic Chemistry
,
Working Paper
, Title:

Interception and Synthetic Application of Diradical and Diene Forms of Dual-Nature Azabicyclic o-Quinodimethanes Generated by 6pi-Azaelectrocyclization

, Authors: Majji Shankar, Daniel J. Lee, Supuni I. N. Hewa Inaththappulige, Ayush Acharya, Hemant P. Yennawar, Ramesh Giri
Version undefined posted 21 May 2024
Posted
May 21, 2024
10.26434/chemrxiv-2024-p8xxp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Modelling interactions between rubidium atom and magnetometer cell wall molecules

, Authors: Gregoire David, Andrew M. Teale, David M. Rogers
Version undefined posted 21 May 2024
Posted
May 21, 2024
10.26434/chemrxiv-2023-nbplp-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Can qualitative non-target data be indicative of PFAS contamination? First evidence by correlation with EOF in environmental samples

, Authors: Jonathan Zweigle, Fabian Simon, Björn Meermann, Christian Zwiener
Version undefined posted 21 May 2024
Posted
May 21, 2024
10.26434/chemrxiv-2024-gj9fw-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational Insights into Electrolyte-Dependent Li-ion Charge-Transfer Kinetics at the LixCoO2 Interface

, Authors: Joakim Halldin Stenlid, Pjotrs Žguns, Daniele Vivona, Abhishek Aggarwal, Kiarash Gordiz, Yirui Zhang, Shakul Pathak, Martin Z. Bazant, Yang Shao-Horn, Artem Baskin, John W. Lawson
Version undefined posted 21 May 2024
Posted
May 21, 2024
10.26434/chemrxiv-2024-hh33z-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Shapeshifting Ligands Mask Lewis Acidity of Dicationic Palladium(II)

, Authors: Karli Sipps, Wyatt Gibbs, Elvira Sayfutyarova, Jonathan Kuo
Version undefined posted 21 May 2024
Posted
May 21, 2024
10.26434/chemrxiv-2023-0m1hb-v4
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Mapping lipid C=C isomer profiles of human gut bacteria by a novel structural lipidomics workflow assisted by chemical epoxidation

, Authors: Kai-Li Chen, Ting-Hao Kuo, Cheng-Chih Hsu
Version undefined posted 21 May 2024
Posted
May 21, 2024
10.26434/chemrxiv-2024-z7mgb
 
Category: Organic Chemistry
,
Working Paper
, Title:

Site-Selective Photobromination of O-Acetylated Carbohydrates in Benzotrifluoride

, Authors: Guoqing Zhang, Nicholas W. See, Norbert Wimmer, Michael J. Godinez, Scott A. Cameron, Richard H. Furneaux, Vito Ferro
Version undefined posted 21 May 2024
Posted
May 21, 2024
10.26434/chemrxiv-2024-7xs5h
 
Category: Nanoscience
,
Working Paper
, Title:

Large-area transfer of nanometre-thin C60 films

, Authors: Jack Hogan, Chengyi Liu, Hui Zhang, Aliyu Salisu, Dan Villamanca, Jianghui Zheng, Jacob Martin, Alister Page, Anita Ho-Baillie, Dong Jun Kim, Sam Chen
Version undefined posted 21 May 2024
Posted
May 21, 2024
10.26434/chemrxiv-2024-rjhgx
 
Category: Catalysis
,
Working Paper
, Title:

Mechanistic Insights into Key Steps of Dinitrogen Reduction to Ammonia with Pincer ligated Mo Complexes: Case Study of Easily Reduced PSP Mo Complexes

, Authors: Santanu Malakar, Souvik Mandal, Xiaoguang Zhou, Quinton Bruch, Rachel Allen, Laurence Giordano, Nicholas Walker, Thomas Emge, Faraj Hasanayn, Alexander Miller, Alan Goldman
Version undefined posted 21 May 2024
Posted
May 21, 2024
10.26434/chemrxiv-2024-2v9z2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Direct Ion-Exchange Method for Preparing a Solution Allowing Spontaneous Perovskite Passivation via Hole Transport Material Deposition

, Authors: Naoyuki Nishimura, Hiroyuki Kanda, Takurou N. Murakami
Version undefined posted 21 May 2024
Posted
May 21, 2024
10.26434/chemrxiv-2024-ssxk5
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

The LimoFish Green Chemistry Process for the Marine Bioeconomy

, Authors: Daniela Maria Pizzone, Giuseppe Angellotti, Sonia Carabetta, Rosa Di Sanzo, Mariateresa Russo, Francesco Mauriello, Rosaria Ciriminna, Mario Pagliaro
Version undefined posted 21 May 2024
Posted
May 21, 2024
10.26434/chemrxiv-2024-rzdk0
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Targeting PfCLK3 with Covalent Inhibitors: A Novel Strategy for Malaria Treatment

, Authors: Andrew Jamieson, Skye Brettell, Omar Jahna, Abbey Begen, Gillian Cann, Niniola Olaniyan, Saumya Sharma, Tamas Yelland, Alison Hole, Benazir Alam, Ross Gillespie, Michael Capper, Graeme Milligan, David Clarke, Andrew Tobin
Version undefined posted 21 May 2024
Posted
May 21, 2024
10.26434/chemrxiv-2024-d62kp
 
Category: Physical Chemistry
,
Working Paper
, Title:

Si6Tip6: the Largest and Most Complicated Ever Experimental Gas Phase Molecular Structure

, Authors: Yury Vishnevskiy, Yannic Heider, David Scheschkewitz
Version undefined posted 21 May 2024
Posted
May 21, 2024
10.26434/chemrxiv-2024-jb1v4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Antimicrobial Potency of Nor-Pyochelin Analogs and Their Cation Complexes Against Multidrug-Resistant Pathogens

, Authors: Hasitha N.G. Raviranga, Mubarak Ayinla, Harini A. Perera, Yunchuan Qi, Mingdi Yan, Olof Ramstrom
Version undefined posted 21 May 2024
Posted
May 21, 2024
10.26434/chemrxiv-2024-v4rdx
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Computer Vision Approach Towards Verifying CFD Models of Stirred Tank Reactors

, Authors: Calum Fyfe, Henry Barrington, Charles M. Gordon, Marc Reid
Version undefined posted 21 May 2024
Posted
May 21, 2024
10.26434/chemrxiv-2024-d5v46
 
Category: Physical Chemistry
,
Working Paper
, Title:

Cathodic Decomposition Electrodes (CDEs) As Standard Reference Electrodes for Molten Salts: Example of the Lithium Eutectic Electrode (LEE) for the LiCl-KCl Eutectic

, Authors: Timothy Lichtenstein, Mark Schvaneveldt, Jarrod Gesualdi, Krista Hawthorne
Version undefined posted 21 May 2024
Posted
May 21, 2024
10.26434/chemrxiv-2024-p5l5m
 
Category: Physical Chemistry
,
Working Paper
, Title:

Unlocking Delocalization: How Much Coupling Strength can Overcome Energy Disorder in Molecular Polaritons?

, Authors: Tianlin Liu, Guoxin Yin, Wei Xiong
Version undefined posted 21 May 2024
Posted
May 21, 2024
10.26434/chemrxiv-2024-zfbs2
 
Category: Chemical Education
,
Working Paper
, Title:

Teaching Nonradiative Transitions with MATLAB and Python

, Authors: Xin Zheng, Matthew C. Drummer, Thomas A. Russell, Samer Gozem, Ksenija D. Glusac
Version undefined posted 21 May 2024
Posted
May 21, 2024
10.26434/chemrxiv-2024-8kqxc
 
Category: Organic Chemistry
,
Working Paper
, Title:

Regioselective halogenation of lavanducyanin by a site-selective vanadium-dependent chloroperoxidase

, Authors: Jackson Baumgartner, Shaun McKinnie
Version undefined posted 21 May 2024
Posted
May 21, 2024
10.26434/chemrxiv-2024-9701j
 
Category: Physical Chemistry
,
Working Paper
, Title:

Different Nucleation Mechanisms during Atomic Layer Deposition of HfS2 on Cobalt Oxide Surfaces

, Authors: Georg Fickenscher, Nikolai Sidorenko, Kira Mikulinskaya, Joerg Libuda
Version undefined posted 22 May 2024
Posted
May 22, 2024
10.26434/chemrxiv-2024-0qn5p
 
Category: Materials Chemistry
,
Working Paper
, Title:

Accelerating Metal-Organic Framework Discovery via Synthesisability Prediction: The MFD Evaluation Method for One-Class Classification Models

, Authors: Chi Zhang, Dmytro Antypov, Matthew J Rosseinsky, Matthew Stephen Dyer
Version undefined posted 22 May 2024
Posted
May 22, 2024
10.26434/chemrxiv-2024-tlmp4
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Exhaustive local chemical space exploration using a transformer model

, Authors: Alessandro Tibo, Jiazhen He, Jon Paul Janet, Eva Nittinger, Ola Engkvist
Version undefined posted 22 May 2024
Posted
May 22, 2024
10.26434/chemrxiv-2023-v25xb-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Direct excitation of carbonyl cyclopropanes: From divergent photo-isomerization and annulation to unified reductive C-C cleavage

, Authors: Tin V. T. Nguyen, André Bossonnet, Duncan K. Brownsey, Matthew D. Wodrich, Jerome Waser
Version undefined posted 22 May 2024
Posted
May 22, 2024
10.26434/chemrxiv-2024-j230b-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Room-Temperature Strong Coupling between CdSe Nanoplatelets and a Metal–DBR Fabry–Pérot Cavity

, Authors: Ovishek Morshed, Mitesh Amin, Nicole M. B. Cogan, Eric R. Koessler, Robert Collison, Trevor M. Tumiel, William Girten, Farwa Awan, Lele Mathis, Pengfei Huo, A. Nickolas Vamivakas, Teri W. Odom, Todd D. Krauss
Version undefined posted 22 May 2024
Posted
May 22, 2024
10.26434/chemrxiv-2023-9kllm-v3
 
Category: Nanoscience
,
Working Paper
, Title:

Water-Vapor Responsive and Erasable Metallo-Peptide Nanofibers

, Authors: Avishek Dey, Rein V Ulijn, Xi Chen, Elma Naranjo, Ranajit Saha, Sheng Zhang, Maya Narayanan Nair, Tai-De Li
Version undefined posted 22 May 2024
Posted
May 22, 2024
10.26434/chemrxiv-2024-ddm5r
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Photochemical Synthesis and Characterization of a Uranyl Peroxide Triethylamine N-Oxide Dimer

, Authors: Brett Lottes, Korey Carter
Version undefined posted 22 May 2024
Posted
May 22, 2024
10.26434/chemrxiv-2024-vxvns
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Transfer learning of hyperparameters for fast construction of anisotropic GPR models: design and application to the machine‐learned force field FFLUX

, Authors: Bienfait Isamura, Paul Popelier
Version undefined posted 22 May 2024
Posted
May 22, 2024
10.26434/chemrxiv-2024-jrp41
 
Category: Catalysis
,
Working Paper
, Title:

Machine-learning prediction of facet-dependent CO coverage on Cu electrocatalysts

, Authors: Shanglin Wu, Shisheng Zheng, Wentao Zhang, Mingzheng Zhang, Shunning Li, Feng Pan
Version undefined posted 22 May 2024
Posted
May 22, 2024
10.26434/chemrxiv-2024-83qmp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational Screening of Putative Catalyst Transition Metal Complexes as Guests in a Ga4L6–12 Nanocage

, Authors: Clorice Reinhardt, Melissa Manetsch, Wanlu Li, Teresa Head-Gordon, Heather Kulik
Version undefined posted 22 May 2024
Posted
May 22, 2024
10.26434/chemrxiv-2024-0ls3m
 
Category: Catalysis
,
Working Paper
, Title:

Sulfonate group improves the solubility and electrocatalytic performance of Ru-based bda- and pda-type water oxidation catalysts under neutral conditions

, Authors: Jake T. Kerkhof, Colton J. Breyer, Diane K. Smith, Yuezhi Mao, Douglas B. Grotjahn
Version undefined posted 22 May 2024
Posted
May 22, 2024
10.26434/chemrxiv-2024-0h9zw-v2
 
Category: Energy
,
Review
, Title:

Electrode Materials for Calcium Batteries: Future Directions and Perspectives

, Authors: Titus Masese, Godwill Kanyolo
Version undefined posted 22 May 2024
Posted
May 22, 2024
10.26434/chemrxiv-2024-pphk4-v2
 
Category: Catalysis
,
Working Paper
, Title:

Expedient and Stereoselective Access to Diverse Alkaloid-like Scaffolds via an Oxidation/Double-Mannich Reaction Sequence

, Authors: Charles Mikan, Joseph Watson, Ryan Walton, Paul Waddell, Jonathan Knowles
Version undefined posted 22 May 2024
Posted
May 22, 2024
10.26434/chemrxiv-2023-z668v-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Selective copper-mediated cross-coupling of pyroglutamate post-translational modifications

, Authors: Yuxuan Ding, Yuecheng Jiang, Nicolas Serrat, Zachary Ball
Version undefined posted 22 May 2024
Posted
May 22, 2024
10.26434/chemrxiv-2024-jkvxr
 
Category: Materials Chemistry
,
Working Paper
, Title:

Reconciling Experiment with Quantum Chemical Calculations: Electron Iso-Density Surfaces Represent Atomic and Molecular Surfaces

, Authors: Amin Alibakhshi, Lars V. Schäfer
Version undefined posted 22 May 2024
Posted
May 22, 2024
10.26434/chemrxiv-2024-xfvq9
 
Category: Analytical Chemistry
,
Review
, Title:

Challenges of Biological Complexity in the Study of Nanotoxicology

, Authors: Andrew Northwick, Erin Carlson
Version undefined posted 22 May 2024
Posted
May 22, 2024
10.26434/chemrxiv-2024-54zn7
 
Category: Physical Chemistry
,
Working Paper
, Title:

Electrostatically-enriched Lithium Cations Catalyze Biomimetic Aerobic Oxygenation

, Authors: Ming Gong, Xuejing Yang, Shuangshuang Cha, Yizhou Yang, Wei Du, Tao Jiang, Ran Wang, Mengxin Qu, Zhe Ji, Chang Yan
Version undefined posted 22 May 2024
Posted
May 22, 2024
10.26434/chemrxiv-2024-p5822
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

CatEmbed: A Machine-Learned Representation Obtained via Categorical Entity Embedding for Predicting Adsorption and Reaction Energies on Bimetallic Alloy Surfaces

, Authors: Clara Kirkvold, Brianna Collins, Jason Goodpaster
Version undefined posted 22 May 2024
Posted
May 22, 2024
10.26434/chemrxiv-2024-1r7v9
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Crystallography reveals metal-triggered restructuring of β-hairpins

, Authors: Viet Thuc Dang, Aryan Engineer, Dan McElheny, Alexander Drena, Joshua Telser, Kyle Tomczak, Andy Nguyen
Version undefined posted 22 May 2024
Posted
May 22, 2024
10.26434/chemrxiv-2024-g4gqm
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Ru(II)–Pd(II) dinuclear complexes of di(pyridin-2-yl)amino-substituted 1,10-phenanthrolines: synthesis, characterization and application for catalysis

, Authors: Violetta A. Ionova, Alena V. Dmitrieva, Anton S. Abel, Aleksandr D. Sergeev, Grigory S. Evko, Alexei A. Yakushev, Victoria E. Gontcharenko, Sergei E. Nefedov, Vitaly A. Roznyatovsky, Andrey V. Cheprakov, Alexei D. Averin, Tatiana V. Magdesieva, Irina P. Beletskaya
Version undefined posted 22 May 2024
Posted
May 22, 2024
10.26434/chemrxiv-2024-jcjgd
 
Category: Materials Chemistry
,
Working Paper
, Title:

Solution characterization of zirconium oxo clusters

, Authors: Dietger Van den Eynden, Ajmal Roshan Unniram Parambil, Sandor Balog, Jonathan De Roo
Version undefined posted 22 May 2024
Posted
May 22, 2024
10.26434/chemrxiv-2024-4l8b2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Characterization of Changes in Carbonaceous Support During Synthesis by Means of Coefficient Alfa

, Authors: Pablo Arnal
Version undefined posted 22 May 2024
Posted
May 22, 2024
10.26434/chemrxiv-2024-grmcd
 
Category: Nanoscience
,
Working Paper
, Title:

Elementary Exciton Processes of InP/ZnS Quantum Dots Under Applied Pressure

, Authors: Daichi Eguchi, Tomoko Kagayama, Katsuya Shimizu, Naoto Tamai
Version undefined posted 22 May 2024
Posted
May 22, 2024
10.26434/chemrxiv-2024-7pt1w
 
Category: Organic Chemistry
,
Working Paper
, Title:

Deoxygenative Geminal Silylboration of Amides Using Silylboronates: Synthesis and Use of α-Boryl-α-Silylalkylamines

, Authors: Koh Watanabe, Kazunori Nagao, Hirohisa Ohmiya
Version undefined posted 22 May 2024
Posted
May 22, 2024
10.26434/chemrxiv-2024-55nnv
 
Category: Physical Chemistry
,
Working Paper
, Title:

Chemical etching of silicon assisted by graphene oxide under negative electric bias

, Authors: Yuta Goto, Shuta Sakamoto, Toru Utsunomiya, Takashi Ichii, Sugimura Hiroyuki
Version undefined posted 22 May 2024
Posted
May 22, 2024
10.26434/chemrxiv-2024-b3m60
 
Category: Physical Chemistry
,
Working Paper
, Title:

Interfacial structures and mechanical response of highly viscous polymer melt on solid surfaces investigated by atomic force microscopy

, Authors: Yuto Nishiwaki, Yuya Yamada, Toru Utsunomiya, Hiroyuki Sugimura, Takashi Ichii
Version undefined posted 22 May 2024
Posted
May 22, 2024
10.26434/chemrxiv-2024-ljd5f
 
Category: Nanoscience
,
Working Paper
, Title:

Synthesis of Cs3Cu2I5 Nanocrystals in a Continuous Flow System

, Authors: Ksenija Arslanova, Patrick Ganswindt, Tizian Lorenzen, Ekaterina Kostyurina, Konstantin Karghiosoff, Bert Nickel, Knut Müller-Caspary, Alexander S. Urban
Version undefined posted 23 May 2024
Posted
May 23, 2024
10.26434/chemrxiv-2024-1sx0b
 
Category: Organic Chemistry
,
Working Paper
, Title:

Metal-Free Aziridination of Unactivated Olefins via Transient N-Pyridinium Iminoiodinanes

, Authors: Hao Tan, Phong Thai, Uddalak Sengupta, Isaac Deavenport, Cali Kucifer, David Powers
Version undefined posted 23 May 2024
Posted
May 23, 2024
10.26434/chemrxiv-2024-s8gcj
 
Category: Catalysis
,
Working Paper
, Title:

Synthesis and Application of Robust Spiro [Fluorene 9] CAAC Ruthenium Alkylidene Complexes to the „One-Pot“ Conversion of Allyl Acetate to Butane-1,4-diol

, Authors: Ádám Erdélyi, Vajk Farkas, Gábor Turczel, Márton Nagyházi, Attila Bényei, Merell Lystra Ledesma Recta, Tibor Nagy, Sándor Kéki, Ole Osterthun, Jürgen Klankermayer, Róbert Tuba
Version undefined posted 23 May 2024
Posted
May 23, 2024
10.26434/chemrxiv-2024-k47c4
 
Category: Nanoscience
,
Working Paper
, Title:

CuAgNPs-enzyme Biohybrids as Antimicrobial nanomaterials

, Authors: Clara Ortega-Nieto, Noelia Losada-Garcia, Pilar Domingo-Calap, Miroslawa Pawlyta, Jose Miguel Palomo
Version undefined posted 23 May 2024
Posted
May 23, 2024
10.26434/chemrxiv-2024-38km6
 
Category: Organic Chemistry
,
Working Paper
, Title:

Competitive Exclusion among Self-Replicating Molecules Curtails the Tendency of Chemistry to Diversify

, Authors: Marcel J. Eleveld, Yannick Geiger, Juntian Wu, Armin Kiani, Gaël Schaeffer, Sijbren Otto
Version undefined posted 23 May 2024
Posted
May 23, 2024
10.26434/chemrxiv-2024-w9k6w
 
Category: Materials Chemistry
,
Working Paper
, Title:

A molecular strategy for creating functional vesicles with balancing structural stability and stimuli-responsiveness

, Authors: Shoi Sasaki, Hibiki Ueno, Noriyoshi Arai, Kouichi Asakura, Taisuke Banno
Version undefined posted 23 May 2024
Posted
May 23, 2024
10.26434/chemrxiv-2024-1t00j
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

ZAGREB CONNECTION INDICES ON POLYOMINO CHAINS AND RANDOM POLYOMINO CHAINS

, Authors: Sayle Sigarreta Ricardo, Hugo Adán Cruz Suárez
Version undefined posted 23 May 2024
Posted
May 23, 2024
10.26434/chemrxiv-2024-qmb2w-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Screening the ToxCast Chemical Libraries for Binding to Transthyretin

, Authors: Stephanie A. Eytcheson, Alexander D. Zosel, Jennifer H. Olker, Michael W. Hornung, Sigmund J. Degitz
Version undefined posted 23 May 2024
Posted
May 23, 2024
10.26434/chemrxiv-2024-pwgq6-v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

(NHC)Mn(I) complex catalyzed selective transfer hydrogenation of epoxides, azoarenes and nitroarenes utilizing ammonia borane

, Authors: Saloni Kumari, Souvik Roy, Kanak Ranjan Saha, Sabuj Kundu
Version undefined posted 23 May 2024
Posted
May 23, 2024
10.26434/chemrxiv-2024-4hwcb
 
Category: Physical Chemistry
,
Working Paper
, Title:

Rapid interpretation of protein backbone rotation dynamics directly from spin relaxation data

, Authors: Ricky Nencini, Efstathia Mantzari, Amanda Sandelin, Samuli Ollila
Version undefined posted 23 May 2024
Posted
May 23, 2024
10.26434/chemrxiv-2024-0w9ml
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Neural Template Extraction - Learning the Language of SMIRKS

, Authors: Amol Thakkar, Teodoro Laino
Version undefined posted 23 May 2024
Posted
May 23, 2024
10.26434/chemrxiv-2024-bmk3w
 
Category: Catalysis
,
Working Paper
, Title:

Efficient Chemical Equilibria Calculation by Artificial Neural Networks for Ammonia Cracking and Synthesis

, Authors: Hannes Stagge, Theresa Kunz, Sina Ramsayer, Robert Güttel
Version undefined posted 23 May 2024
Posted
May 23, 2024
10.26434/chemrxiv-2024-q1d47
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Unlocking the Potential of Organopalladium Complexes for High-Grade Serous Ovarian Cancer Therapy

, Authors: Thomas Scattolin, Enrico Cavarzerani, Dario Alessi, Matteo Mauceri, Eleonora Botter, Giovanni Tonon, Isabella Caligiuri, Ombretta Repetto, Urska Kamensek, Simona Kranjc Brezar, Maria Dalla Pozza, Stefano Palazzolo, Maja Cemazar, Vincenzo Canzonieri, Nicola Demitri, Steven Patrick Nolan, Gilles Gasser, Fabiano Visentin, Flavio Rizzolio
Version undefined posted 23 May 2024
Posted
May 23, 2024
10.26434/chemrxiv-2024-bd942
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Polypharmacological Modulation of Atrial Fibrillation: Rational Design, Synthesis, and Evaluation of Novel Compounds Targeting NaV1.5, KV1.5, and K2P Channels

, Authors: Lorena Camargo-Ayala, Mauricio Bedoya, Albert Dasí, Merten Prüser, Luis Prent-Peñaloza, Francisco Adasme-Carreño, Aytug Kiper, Susanne Rinné, Paola Andrea Camargo-Ayala, Paula Andrea Peña-Martínez, Alfonso Bueno-Orovio, Diego Varela, Felix Wiedmann, José Carlos Estanislao Márquez-Montesinos, Constanze Schmidt, Blanca Rodriguez, Ursula Ravens, Niels Decher, Margarita Gutiérrez, Wendy González
Version undefined posted 23 May 2024
Posted
May 23, 2024
10.26434/chemrxiv-2024-v70lj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Diisopropyl Methylphosphonate and Sarin Decomposition on Pristine vs. Hydroxylated Alumina Surfaces: Mechanistic Predictions from Ab Initio Molecular Dynamics

, Authors: Sohag Biswas, Bryan Wong
Version undefined posted 23 May 2024
Posted
May 23, 2024
10.26434/chemrxiv-2024-sx1js
 
Category: Organic Chemistry
,
Working Paper
, Title:

Metal-free Microwave-Assisted Azo-Povarov Reaction of N-Carbony Aryldiazenes with trans-Cyclooctene to access Ring-fused Cinnolines

, Authors: Xabier Jiménez de Aberásturi, Gurutze Padrones, Javier Vicario, Jesús de los Santos
Version undefined posted 23 May 2024
Posted
May 23, 2024
10.26434/chemrxiv-2024-4hxh4
 
Category: Nanoscience
,
Working Paper
, Title:

Ultrathin Boron Growth onto Nanodiamond Surfaces via Electrophilic Boron Precursors

, Authors: Krishna Govindaraju, Tyanna Supreme, Daniel Labunsky, Nicole Martin, Juan Miguel Del Rosario, Alana Washington, Ezhioghode Uwadiale, Solomon Adjei II, Sandra Ladjadj, Cynthia Melendrez, Sang-Jun Lee, Virginia Altoe, Avery Green, Sebastian Riano, Sami Sainio, Dennis Nordlund, Abraham Wolcott
Version undefined posted 23 May 2024
Posted
May 23, 2024
10.26434/chemrxiv-2024-hts0l
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A selective, turn-on fluorescent probe for live-cell super-resolution imaging of c-Src kinase

, Authors: Eric Lachacz, Taylor Johnson, Kristoffer Brandvold, Matthew Soellner
Version undefined posted 23 May 2024
Posted
May 23, 2024
10.26434/chemrxiv-2024-t09l8
 
Category: Polymer Science
,
Working Paper
, Title:

Liquid-Assisted Grinding Enables a Direct Mechanochemical Functionalization of Polystyrene Waste

, Authors: Morgan Skala, Sarah Zeitler, Matthew Golder
Version undefined posted 23 May 2024
Posted
May 23, 2024
10.26434/chemrxiv-2024-pr074-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Do all paths lead to Rome? How reliable is umbrella sampling along a single path?

, Authors: Noora Aho, Gerrit Groenhof, Pavel Buslaev
Version undefined posted 23 May 2024
Posted
May 23, 2024
10.26434/chemrxiv-2023-2pqls-v2
 
Category: Materials Science
,
Working Paper
, Title:

Enhancing High-Fidelity Neural Network Potentials through Low-Fidelity Sampling

, Authors: Gang Seob Jung
Version undefined posted 23 May 2024
Posted
May 23, 2024
10.26434/chemrxiv-2024-1s25h
 
Category: Organic Chemistry
,
Working Paper
, Title:

Dibenzyl Isophthalates as Versatile Hosts in Room Temperature Phosphorescence Host-Guest Systems

, Authors: Martin Molkenthin, Emanuel Hupf, Boris Johannes Nachtsheim
Version undefined posted 23 May 2024
Posted
May 23, 2024
10.26434/chemrxiv-2024-39n68
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A Vanadium Redox Flow Process for Carbon Capture and Energy Storage

, Authors: Mohsen Afshari, Abdelrahman Refaie, Prince Aleta, Ahmad Hassan, Mohammad (Mim) Rahimi
Version undefined posted 23 May 2024
Posted
May 23, 2024
10.26434/chemrxiv-2024-c25fk
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis and Reactions of Copper(I) Complexes of Methoxytris(2-pyridyl)methane Tripod Ligands with 6-Alkoxy, 6-Aryloxy or 6-Arylsulfanyl Substituent on One Leg

, Authors: Toshi Nagata, Hiroyuki Sato
Version undefined posted 23 May 2024
Posted
May 23, 2024
10.26434/chemrxiv-2024-ttjgv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Constrained synthesis planning with disconnection-aware transformer and multi-objective search

, Authors: Annie M. Westerlund, Lakshidaa Saigiridharan, Samuel Genheden
Version undefined posted 24 May 2024
Posted
May 24, 2024
10.26434/chemrxiv-2024-c77p4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure and dynamics of macrophage infectivity potentiator proteins from pathogenic bacteria and protozoans bound to fluorinated pipecolic acid inhibitors

, Authors: Victor Hugo Pérez Carrillo, Jacob Whittaker, Christoph Wiedemann, Jean-Martin Harder, Theresa Lohr, Anil Jamithireddy, Marina Dajka, Benedikt Goretzki, Benesh Joseph, Albert Guskov, Nicholas Harmer, Ulrike Holzgrabe, Ute Hellmich
Version undefined posted 24 May 2024
Posted
May 24, 2024
10.26434/chemrxiv-2024-8k2bd
 
Category: Catalysis
,
Working Paper
, Title:

Chemical Open-Loop Recycling of Polyethylene

, Authors: Vajk Farkas, Pascal Albrecht, Ádám Erdélyi, Márton Nagyházi, Beatrix Csutorás, Gábor Turczel, Norbert Miskolczi, Janka Bobek-Nagy, Ole Osterthun, Jürgen Klankermayer, Róbert Tuba
Version undefined posted 24 May 2024
Posted
May 24, 2024
10.26434/chemrxiv-2024-0q4b8-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Electrochromic Perylenediimide-based Metal-Organic Frameworks: Structural, Electrochemical and Spectroelectrochemical Characterisation

, Authors: Neil Champness, Joseph Ogar, Stephen Davies, Asia Almuhana, Sarah Griffin, Matthew Addicoat, Stephen Argent
Version undefined posted 24 May 2024
Posted
May 24, 2024
10.26434/chemrxiv-2024-hgp3w
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of 4-Quinolone N-Oxides via Controlled Partial Hydrogenation of 2-Nitrobenzoyl Enamines

, Authors: Yordanka Mollova-Sapundzhieva, Francisco Alonso, Plamen Angelov, Paraskev Nedialkov
Version undefined posted 24 May 2024
Posted
May 24, 2024
10.26434/chemrxiv-2024-4w06r
 
Category: Materials Science
,
Working Paper
, Title:

Deactivation of Copper Catalysts During CO2 Reduction Occurs via Dissolution and Selective Redeposition Mechanism

, Authors: Blaž Tomc, Marjan Bele, Mohammed Azeezulla Nazrulla, Primož Šket, Matjaž Finšgar, Angelja Kjara Surca, Ana Rebeka Kamšek, Martin Šala, Nejc Hodnik
Version undefined posted 24 May 2024
Posted
May 24, 2024
10.26434/chemrxiv-2024-wfs77
 
Category: Physical Chemistry
,
Working Paper
, Title:

Molecular Recognition in Mechanochemistry: Insights from Solid-State NMR Spectroscopy

, Authors: Calogero Quaranta, Igor d'Anciães Almeida Silva, Sven Moos, Ettore Bartalucci, Leeroy Hendrickx, Benjamin M. D. Fahl, Claudia Pasqualini, Francesco Puccetti, Mirijam Zobel, Carsten Bolm, Thomas Wiegand
Version undefined posted 24 May 2024
Posted
May 24, 2024
10.26434/chemrxiv-2024-2zvbm
 
Category: Catalysis
,
Working Paper
, Title:

Hydrazine-Catalyzed Ring-Opening Metathesis Polymerization of Cyclobutenes

, Authors: Julian Kellner-Rogers, Jesse Hsu, Ivan Keresztes, Brett Fors, Tristan Lambert
Version undefined posted 24 May 2024
Posted
May 24, 2024
10.26434/chemrxiv-2024-0qlff
 
Category: Nanoscience
,
Working Paper
, Title:

Creating a Catalog of the Crystal Structures of Monolayer-Protected Clusters

, Authors: Antti Pihlajamäki, Sami Malola, Hannu Häkkinen
Version undefined posted 24 May 2024
Posted
May 24, 2024
10.26434/chemrxiv-2024-kxjpb
 
Category: Materials Science
,
Working Paper
, Title:

Non-Overlapping Arrangement of Identical Objects: An insight for molecular close packing

, Authors: José Manuel Nápoles Duarte, Juan Pedro Palomares Báez, Rafael Pacheco Contreras, Marco Antonio Chávez Rojo
Version undefined posted 24 May 2024
Posted
May 24, 2024
10.26434/chemrxiv-2024-sm9rp
 
Category: Polymer Science
,
Working Paper
, Title:

Development of Complete Enumeration Program for Polymer Structural Isomers: A Case of Nylon-n (n = 3-10)

, Authors: Gikyo Usuki, Takuro Tsutsumi, Kohei Hasebe, Masato Kobayashi, Keitaro Matsuoka, Tetsuya Taketsugu, Kazuki Sada
Version undefined posted 24 May 2024
Posted
May 24, 2024
10.26434/chemrxiv-2024-f5fz2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Chemiexcitation Acceleration of 1,2-Dioxetanes via a Spiro-Fused Inductive Electron-Withdrawing Motifs

, Authors: Maya David, Thomas Leirikh, Omri Shelef, Sara Gutkin, Tal Kopp, Qingyang Zhou, Pengchen Ma, Micha Fridman, Kendall Houk, Doron Shabat
Version undefined posted 24 May 2024
Posted
May 24, 2024
10.26434/chemrxiv-2024-4nr8m
 
Category: Catalysis
,
Working Paper
, Title:

Continuous N2O capture and reduction to N2 using Ca-zeolite adsorbent and Pd/La/Al2O3 reduction catalyst

, Authors: Yuan Jing, Chenxi He, Li Wan, Jiahuan Tong, Jialei Zhang, Shinya Mine, Ningqiang Zhang, Yuuta Kageyama, Hironori Inomata, Ken-ichi Shimizu, Takashi Toyao
Version undefined posted 24 May 2024
Posted
May 24, 2024
10.26434/chemrxiv-2024-0q1cm
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Crystals of Organic Acid-Bases Complexes Defy the pKa Rule Under Compression

, Authors: Shovan Das, Saied Pratik, Ayan Datta
Version undefined posted 24 May 2024
Posted
May 24, 2024
10.26434/chemrxiv-2024-3vwf1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Efficient Parahydrogen Induced 13C Hyperpolarization on a Microfluidic Device

, Authors: Sylwia Barker, Laurynas Dagys, Malcolm Levitt, Marcel Utz
Version undefined posted 24 May 2024
Posted
May 24, 2024
10.26434/chemrxiv-2024-vpw8x-v2
 
Category: Catalysis
,
Working Paper
, Title:

Germanyl triazoles as a platform for CuAAC diversification and chemoselective orthogonal cross-coupling

, Authors: John Halford-McGuff, Thomas Richardson, Aidan McKay, Frederik Peschke, Glenn Burley, Allan Watson
Version undefined posted 24 May 2024
Posted
May 24, 2024
10.26434/chemrxiv-2024-s7dht
 
Category: Materials Science
,
Working Paper
, Title:

Self-Nanoformulating Poly(2-oxazoline) and Poly(2-oxazine) Copolymers Based Amorphous Solid Dispersions as Microneedle Patch: A Formulation Study

, Authors: Carmine D´Amico, Anna-Lena Ziegler, Marianna Kemell, Giuseppina Molinaro, Robert Luxenhofer, Hélder Santos
Version undefined posted 24 May 2024
Posted
May 24, 2024
10.26434/chemrxiv-2024-72j6j
 
Category: Energy
,
Working Paper
, Title:

Performance prediction of high-entropy perovskites La0.8Sr0.2MnxCoyFezO3 with automated high-throughput characterization of combinatorial libraries and machine learning

, Authors: Carlota Bozal-Ginesta, Juande Sirvent, Giulio Cordaro, Sarah Fearn, Sergio Pablo-García, Francesco Chiabrera, Changhyeok Choi, Lisa Laa, Marc Núñez, Andrea Cavallaro, Fjorelo Buzi, Ainara Aguadero, Guilhem Dezanneau, John Kilner, Alex Morata, Federico Baiutti, Alán Aspuru-Guzik, Albert Tarancón
Version undefined posted 24 May 2024
Posted
May 24, 2024
10.26434/chemrxiv-2024-4bn5w-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Transducing chemical energy through catalysis by an artificial molecular motor

, Authors: Peng-Lai Wang, Stefan Borsley, Martin Power, Alessandro Cavasso, Nicolas Giuseppone, David Leigh
Version undefined posted 24 May 2024
Posted
May 24, 2024
10.26434/chemrxiv-2024-h6882
 
Category: Physical Chemistry
,
Working Paper
, Title:

Comment on: The shape of water - how cluster formation explains the hydrophobic effect

, Authors: Martin Andersson, Martin Richter
Version undefined posted 24 May 2024
Posted
May 24, 2024
10.26434/chemrxiv-2024-llqpg
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Does Machine Learning Learn the Physics for Pose Ranking of Fragment-Sized Ligands? A Comparison between Machine Learning and Physics-based Methods

, Authors: xiao wan, Bai Xue, Michael Bellucci, Zhixiong Lin, Mingjun Yang, Junjie Zou
Version undefined posted 24 May 2024
Posted
May 24, 2024
10.26434/chemrxiv-2024-020gt
 
Category: Materials Science
,
Working Paper
, Title:

Fluorene vs. Spirobifluorene: Effect of the π-system on TADF properties

, Authors: Tim Silies, Nikos Doltsinis, Constantin Daniliuc, Fabio Rizzo
Version undefined posted 24 May 2024
Posted
May 24, 2024
10.26434/chemrxiv-2024-sqwhs
 
Category: Materials Chemistry
,
Working Paper
, Title:

Ordered Transfer from 3D-oriented MOF Superstructures to Polymeric Films: Microfabrication, Enhanced Chemical Stability, and Anisotropic Fluorescent Patterns

, Authors: Lea A. Brandner, Benedetta Marmiroli, Mercedes Linares-Moreau, Mariano Barella, Behnaz Abbasgholi-NA, Miriam de J. Velásquez-Hernández, Kate L. Flint, Simone Dal Zilio, Guillermo P. Acuna, Heimo Wolinski, Christian J. Doonan, Paolo Falcaro
Version undefined posted 24 May 2024
Posted
May 24, 2024
10.26434/chemrxiv-2024-sr5dc
 
Category: Materials Chemistry
,
Working Paper
, Title:

Enhancing Charge Transport in Supramolecular Semiconductors by Strategic Hydrogen-Bonding Positioning

, Authors: Gabriel Martinez, Kyeong-Im Hong, Wakana Matsuda, Carmen Munuera, Shu Seki, Amparo Ruiz Carretero
Version undefined posted 24 May 2024
Posted
May 24, 2024
10.26434/chemrxiv-2024-m1q73
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Improvement of Inhibitors of the Macrophage Infectivity Potentiator Protein from Trypanosoma cruzi, Burkholderia pseudomallei, and Legionella pneumophila – a Comparison

, Authors: Theresa Lohr, Carina Herbst, Nicole Bzdyl, Christopher Jenkins, Nicolas Scheuplein, Wisely Oki Sugiarto, Jacob Whittaker, Albert Guskov, Isobel Norville, Ute Hellmich, Felix Hausch, Mitali Sakar-Tyson, Christoph Sotriffer, Ulrike Holzgrabe
Version undefined posted 27 May 2024
Posted
May 27, 2024
10.26434/chemrxiv-2024-jk23r
 
Category: Materials Chemistry
,
Working Paper
, Title:

Excited state dynamics of intramolecular charge transfer excited state in thermally activated delayed fluorescence carbazole dendrimer

, Authors: Ami Takada, Eri Hisamura, Keiko Yamaoka, Tomohiro Ogawa, Ken Onda, Ken Albrecht, Kiyoshi Miyata
Version undefined posted 27 May 2024
Posted
May 27, 2024
10.26434/chemrxiv-2024-v9wn6
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Observed declines in upper ocean phosphate-to-nitrate availability

, Authors: Skylar Gerace, Jun Yu, J. Keith Moore, Adam Martiny
Version undefined posted 27 May 2024
Posted
May 27, 2024
10.26434/chemrxiv-2024-fk05l
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach

, Authors: Gong Chen, Théo Jaffrelot Inizan, Thomas Plé, Louis Lagardère, Jean-Philip Piquemal, Yvon Maday
Version undefined posted 27 May 2024
Posted
May 27, 2024
10.26434/chemrxiv-2023-nz8hc-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Formulating reduced density gradient approaches for noncovalent interactions

, Authors: Cristian Guerra, José Burgos, Leandro Ayarde-Henríquez, Eduardo Chamorro
Version undefined posted 27 May 2024
Posted
May 27, 2024
10.26434/chemrxiv-2024-bgpj2-v2
 
Category: Materials Science
,
Working Paper
, Title:

On the origin of epitaxial rhombohedral-B4C growth by CVD on 4H-SiC

, Authors: Sachin Sharma, Laurent Souqui, Justinas Palisaitis, Duc Quang Hoang, Ivan Ivanov, Per Persson, Hans Högberg, Henrik Pedersen
Version undefined posted 27 May 2024
Posted
May 27, 2024
10.26434/chemrxiv-2024-3bsff-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Colossal Core/Shell CdSe/CdS Quantum Dot Emitters

, Authors: Hao Nguyen, Benjamin Hammel, David Sharp, Jessica Kline, Griffin Schwartz, Samantha Harvey, Emily Nishiwaki, Soren Sandeno, David Ginger, Arka Majumdar, Sadegh Yazdi, Gordana Dukovic, Brandi Cossairt
Version undefined posted 27 May 2024
Posted
May 27, 2024
10.26434/chemrxiv-2024-md0hn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Zinc and manganese redox potentials in organic solvents and their influence on nickel-catalyzed cross-electrophile coupling

, Authors: Zhi-Ming Su, Ruohan Deng, Shannon Stahl
Version undefined posted 27 May 2024
Posted
May 27, 2024
10.26434/chemrxiv-2024-pcdp4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A new parameterization of the DFT/CIS method with applications to core-level spectroscopy

, Authors: Aniket Mandal, Eric Berquist, John Herbert
Version undefined posted 27 May 2024
Posted
May 27, 2024
10.26434/chemrxiv-2024-13n9g
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Nanobody Engineering: Computational Modelling and Design for Biomedical and Therapeutic Applications

, Authors: Nehad El Salamouni, Jordan Cater, Lisanne Spenkelink, Haibo Yu
Version undefined posted 27 May 2024
Posted
May 27, 2024
10.26434/chemrxiv-2024-7t6h7-v2
 
Category: Chemical Education
,
Working Paper
, Title:

Quick Reference (QR) Instructional Videos for Common Organic Chemistry Laboratory Equipment and Techniques

, Authors: Jordan C. Thompson, James H. Griffin, Renée Link
Version undefined posted 27 May 2024
Posted
May 27, 2024
10.26434/chemrxiv-2024-7w5km
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cp*Rh(III)-Catalyzed Enantioselective C(sp3)–H Amidation of Azine-Linked Cyclobutanes

, Authors: Xing Xu, Heyao Shi, Phillip Biallas, Alistair J. M. Farley, Christophe Genicot, Ken Yamazaki, Darren J. Dixon
Version undefined posted 27 May 2024
Posted
May 27, 2024
10.26434/chemrxiv-2024-8rlk4
 
Category: Materials Chemistry
,
Working Paper
, Title:

Lithium-ion intercalation by coupled ion-electron transfer

, Authors: Yirui Zhang, Dimitrios Fraggedakis, Tao Gao, Shakul Pathak, Debbie Zhuang, Cristina Grosu, Yash Samantaray, Armando R.C. Neto, Sravani R. Duggirala, Botao Huang, Yun Guang Zhu, Livia Giordano, Ryoichi Tatara, Harsh Agarwal, Ryan M. Stephens, Martin Z. Bazant, Yang Shao-Horn
Version undefined posted 27 May 2024
Posted
May 27, 2024
10.26434/chemrxiv-2024-d00cp-v2
 
Category: Materials Science
,
Review
, Title:

Carbon Nanotubes (Raman Spectroscopy)

, Authors: Amelia Carolina Sparavigna
Version undefined posted 27 May 2024
Posted
May 27, 2024
10.26434/chemrxiv-2024-xw377
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Accessing Five- and Seven-Membered Phosphorus-Based Heterocycles via Cycloaddition Reactions of Azophosphines

, Authors: Ethan Calder, Louise Male, Andrew Jupp
Version undefined posted 27 May 2024
Posted
May 27, 2024
10.26434/chemrxiv-2024-rv4w0
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Reactivity and Cross-Reactivity in Redox Activation of the Uranyl Ion

, Authors: Emily Mikeska, Malgorzata Makos, Vassiliki-Alexandra Glezakou, James Blakemore
Version undefined posted 27 May 2024
Posted
May 27, 2024
10.26434/chemrxiv-2024-nhgcl
 
Category: Materials Science
,
Working Paper
, Title:

Possibilities and limits of DNA-enabled programmable 2D self-assembly

, Authors: Nicholas Tjahjono, Evgeni Penev, Boris Yakobson
Version undefined posted 27 May 2024
Posted
May 27, 2024
10.26434/chemrxiv-2024-q1pfb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

What impact does tautomerism have on drug properties and development?

, Authors: Devendra Dhaked, Marc Nicklaus
Version undefined posted 27 May 2024
Posted
May 27, 2024
10.26434/chemrxiv-2024-pfz2n
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Water Induced Reversible Switching of Optical Transparency of an Elastomer-Hydrogel based Two-phase Composite

, Authors: Kuldeep Kuhar, Animangsu Ghatak
Version undefined posted 27 May 2024
Posted
May 27, 2024
10.26434/chemrxiv-2024-q5klh
 
Category: Materials Chemistry
,
Working Paper
, Title:

Dynamic cycling enhances battery lifetime

, Authors: Alexis Geslin, Le Xu, Devi Ganapathi, Kevin Moy, William Chueh, Simona Onori
Version undefined posted 27 May 2024
Posted
May 27, 2024
10.26434/chemrxiv-2024-8fxl9
 
Category: Organic Chemistry
,
Working Paper
, Title:

Pd-Catalyzed Transfer Hydrogenation of Alkenes Using Tetrahydroxydiboron as the Sole Hydrogen Donor

, Authors: Mahshid Yaghoubi, Isabella Reyes, Benjamin Stokes
Version undefined posted 27 May 2024
Posted
May 27, 2024
10.26434/chemrxiv-2024-k2qdm
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Logics for Developing Regioselective Histone Acetylating Catalysts

, Authors: Tamiko Nozaki, Mayu Onoda, Misuzu Habazaki, Yuma Takeuchi, Hisashi Ishida, Yuko Sato, Tomoya Kujirai, Kayo Hanada, Kenzo Yamatsugu, Hitoshi Kurumizaka, Hiroshi Kimura, Hidetoshi Kono, Shigehiro Kawashima, Motomu Kanai
Version undefined posted 27 May 2024
Posted
May 27, 2024
10.26434/chemrxiv-2024-d1l1b
 
Category: Physical Chemistry
,
Review
, Title:

Perspective on Automated Predictive Kinetics using Estimates derived from Large Datasets

, Authors: William Green
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-phv4j
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

GOLD RECOVERY FROM WASTE PRINTED CIRCUIT BOARD IODIDE LEACHATES USING A NOVEL MEMBRANE-BASED ELECTROWINING PROCESS

, Authors: Ngeleka Marco Mukuna, Jochen Petersen, Thandazile Moyo
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-z139t
 
Category: Chemical Education
,
Working Paper
, Title:

Contextual Analysis of Scientific Publications for Advancing writing Skills (CASPArS): Self-Learning for Science Writing Using Top Scientists’ Literature

, Authors: Jun Ohata, James D. Martin, Ana Ison
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-vkg59
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Characterization of DNA Origami Nanostructures for Size and Concentration by Dynamic Light Scattering and Nanoparticle Tracking Analysis

, Authors: Qiaochu Zhang, Alireza Ebrahimimojarad, Akshay Shah, Jinglin Fu
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-sw6fw
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic Decarbonylation of Unstrained Diaryl Ketone Moieties to 2,2′-Bipyridyls Enabled by Electron-Deficient Pd Ensembles

, Authors: Takehiro Matsuyama, Takafumi Yatabe, Tomohiro Yabe, Kazuya Yamaguchi
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-mk5lc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Dynamic Charge Distribution as a Key Driver of Catalytic Reactivity in an Artificial Metalloenzyme

, Authors: David Kastner, Clorice Reinhardt, Husain Adamji, Melissa Manetsch, Yuriy Roman-Leshkov, Heather Kulik
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-xhlgh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Entropy of liquid water as predicted by the two-phase thermodynamic model and data-driven many-body potentials

, Authors: Ching-Hwa Ho, Francesco Paesani
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-321x5
 
Category: Physical Chemistry
,
Working Paper
, Title:

Analytical Model for the Molecular Ionization Energy in an External Electric Field

, Authors: Per-Olof Åstrand
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-lf3jn-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

van der Waals Radii of Free and Bonded Atoms From Hydrogen (Z=1) to Oganesson (Z=118)

, Authors: Jorge Alfonso Charry Martínez, Alexandre Tkatchenko
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-m3rtp-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

CLUSTER AGGREGATION OF WATER-BASED DEEP EUTECTIC SOLVENTS IN WATER AND EVALUATION OF THEIR CYTOTOXICITY

, Authors: Elison Lepore, Gianluca Ciancaleoni, Diego Romano Perinelli, Giulia Bonacucina, Serena Gabrielli, Gaia de Simone, Rosita Gabbianelli, Laura Bordoni, Matteo Tiecco
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-3dh7b
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Introducing Quantitative Assessment of Accuracy for the Equilibrium Constant of Affinity Complexes

, Authors: Tong Wang, Jessica Latimer, Jean Luc Rukundo, Isaac Kogan, Svetlana Krylova, Sebastian Schreiber, Philip Kohlmann, Joachim Jose, Sergey Krylov
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-lg58f
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

On the continuous modeling of fluid and solid states

, Authors: Gustavo Chaparro, Erich A. Müller
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-tjfj7-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Electron Beam Induced Modification of N-Heterocyclic Carbenes – Carbon Nanomembrane Formation

, Authors: Daria Cegiełka, Martha Frey, Krzysztof Kozieł, Christof Neumann, Andrey Turchanin, Piotr Cyganik
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-vf8v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A High Dynamic Range Ion Detector for the Astral™ Analyzer.

, Authors: Hamish Stewart, Johannes Petzoldt, Toby Shanley, Dmitry Grinfeld, Eduard Denisov, Bernd Hagedorn, Ankit Dwivedi, Daniel Mourad, Robert Ostermann, Maximilian Ochmann, Philipp Cochems, Alexander Wagner, Wilko Balchun, Alexander Makarov, Semyon Shofman, Ben-David Moti, Amit Weingarten, Sascha Kadyshevitch, Christian Hock
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-49mzs
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The pseudo-ternary phases Eu0.28Yb0.72MnPt and YbCd0.13Mn0.87Pt as TiNiSi type derivatives of the elusive or non-existent “YbMnPt”

, Authors: Simeon Ponou, Anja-Verena Mudring, Benedikt Friedrich
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-36wbl-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Beyond the "Spine of Hydration": Chiral SFG Spectroscopy Detects DNA First Hydration Shell and Base Pair Structures

, Authors: Ethan Perets, Daniel Konstantinovsky, Ty Santiago, Pablo Videla, Matthew Tremblay, Luis Velarde, Victor Batista, Sharon Hammes-Schiffer, Elsa Yan
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-dwtg0
 
Category: Materials Chemistry
,
Working Paper
, Title:

MOF-Enhanced Phototherapeutic Wound Dressings against Drug-Resistant Bacteria

, Authors: Zhihao YU, Xiali Fu, Theotim Lucas, Heng Zhao, Changchong Chen, Iharilalao Dubail, Yong Chen, Gilles Patriarche, Jérôme Gateau, Florence Gazeau, Anne Jamet, Mathilde Lepoitevin, Christian Serre
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-r5pwn
 
Category: Organic Chemistry
,
Review
, Title:

De Novo Synthesis and Structural Elucidation of CDR-H3 Loop Mimics

, Authors: Stephane Roche, Guangkuan Zhao, Alexis Richaud, Thomas Williamson, Michael Feig
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-phrrl
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

NetSci: A Library for High Performance Biomolecular Simulation Network Analysis Computation

, Authors: Andrew Stokely, Lane Votapka, Marcus Hock, Abigail Teitgen, J Andrew McCammon, Andrew McCullough, Rommie Amaro
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-fjrpp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Large Property Models: A New Generative Paradigm for Molecules

, Authors: Tianfan Jin, Veerupaksh Singla, Hsuan-Hao Hsu, Brett Savoie
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-v3qww
 
Category: Catalysis
,
Working Paper
, Title:

Mechanisms and Site Selectivity of (Het)Ar–X Oxidative Addition to Pd(0) Are Controlled by Frontier Molecular Orbital Symmetry

, Authors: Jingru Lu, Nathan Schley, Irina Paci, David Leitch
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-lrdz4-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Investigating lipid transporter protein and lipid interactions using variable temperature electrospray ionization, ultraviolet photodissociation mass spectrometry, and collision cross section analysis

, Authors: Virginia James, Bradley Voss, Amanda Helms, M. Stephen Trent, Jennifer Brodbelt
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-vgtk2-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Aromatic Ring-Opening Metathesis

, Authors: Valeriia Hutskalova, Christof Sparr
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-d6qkv
 
Category: Catalysis
,
Working Paper
, Title:

Role of catalyst shape and reactor performance for relating the catalytic activity and the chemical structure of active sites for emission control catalysis

, Authors: Samuel Struzek, Tim Delrieux, Florian Maurer, Danielle Santos Goncalves, Sarina-Lena Heck, Linda Klag, Joachim Czechowsky, Anna Zimina, Jan-Dierk Grunwaldt
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-wngm2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

DETERMINATION OF ADSORPTION OF BLUE DYE USING SUGARCANE BAGASSE IN AN AQEOUS SOLUTION

, Authors: Manasseh Tachia Bwankwot, Emmanuel Kambai Duniya, Nafisa LawaL
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-3v2m9
 
Category: Materials Chemistry
,
Working Paper
, Title:

High Electron Charge Carrier Mobility in the Nematic Phase of a Roof-Shaped Nematogen with Optimum Molecular Biaxiality

, Authors: Matthias Lehmann, Nikolai Scheuring, Dharmendra Pratap Singh, Richard Mandle
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-h9jd8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Insights into the Variations of Kinetic and Potential Energies in a Multi-Bond Reaction: The Reaction Electronic Flux Perspective

, Authors: Nery Villegas-Escobar
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-7bv3l
 
Category: Catalysis
,
Working Paper
, Title:

Direct Operando Identification of Reactive Electron Species Driving Photocatalytic Hydrogen Evolution on Metal-loaded Oxides

, Authors: Hiromasa SATO, Toshiki Sugimoto
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-1zhpg
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Characterization of a monoclonal antibody by native and denaturing top-down mass spectrometry

, Authors: Ryan Oates, Linda Lieu, Kristina Srzentić, Eugen Damoc, Luca Fornelli
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-kn0jg
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Photoexcitation and One-Electron Reduction Processes of a CO2 Photoreduction Dyad Catalyst Having a Zinc(II) Porphyrin Photosensitizer

, Authors: Teruyuki Honda, Takumi Ehara, Ren Sato, Tomohiro Ogawa, Yusuke Kuramochi, Akiharu Satake, Kiyoshi Miyata, Ken Onda
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-n0pd7-v2
 
Category: Catalysis
,
Working Paper
, Title:

The Swiss Army Knife of Electrodes: Pillar[6]arene-Modified Electrodes for Molecular Electrocatalysis Over a Wide pH Range

, Authors: Helena Roithmeyer, Jan Bühler, Olivier Blacque, Isik Tuncay, Thomas Moehl, Cristiano Invernizzi, Florian Keller, Marcella Iannuzzi, David Tilley
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-znbr4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Unraveling C4 selectivity in the light-driven C–H fluoroalkylation of pyridines and quinolines

, Authors: Sungwoo hong, Leejae Kim, Wooseok Lee
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-cfncv
 
Category: Materials Chemistry
,
Working Paper
, Title:

Tuning the electronic properties of Zr UiO-66 through defect-functionalised multivariate modulation.

, Authors: Carmen Rosales-Martínez, Marcelo Assis, Celia Castillo-Blas, Isabel Abánades Lázaro
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-zb5t4
 
Category: Polymer Science
,
Working Paper
, Title:

Microscale manipulation of bond exchange reactions in photocurable vitrimers with covalently attachable photoacid generators

, Authors: Roman Korotkov, Walter Alabiso, Alexander Jelinek, Max Schmallegger, Yang Li, Sandra Schlögl, Elisabeth Rossegger
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-bdbjj
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Establishment and characterization of noro-VLP measurement by digital ELISA

, Authors: Takema Hasegawa, Yuriko Adachi, Kazumi Saikusa, Megumi Kato
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-5fqsq
 
Category: Catalysis
,
Working Paper
, Title:

Copper Catalyzed sp3 C-H Alkenylation

, Authors: Ting-An Chen, Richard Staples, Timothy Warren
Version undefined posted 28 May 2024
Posted
May 28, 2024
10.26434/chemrxiv-2024-31r9x
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Amplification of Negative Gas Adsorption in a multivariate framework

, Authors: Francesco Walenszus, Volodymyr Bon, Ankita De, Stefan Kaskel
Version undefined posted 29 May 2024
Posted
May 29, 2024
10.26434/chemrxiv-2024-60lp4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Counterion loss from charged surface-bound complexes drives the formation of loosely packed monolayers

, Authors: Christina Trang, Carlos Mora Perez, Jingyi Ran, Oleg Prezhdo, Michael Inkpen
Version undefined posted 29 May 2024
Posted
May 29, 2024
10.26434/chemrxiv-2024-ptzbk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Modular, Scalable Total Synthesis of Lapparbin

, Authors: Jie Zhang, Longhui Yu, Hiroshige Ogawa, Yuuya Nagata, Hugh Nakamura
Version undefined posted 29 May 2024
Posted
May 29, 2024
10.26434/chemrxiv-2024-0wjsp
 
Category: Organic Chemistry
,
Working Paper
, Title:

METAL-FREE VISIBLE LIGHT-INDUCED DECARBOXYLATIVE CARBOSULFONYLATION OF ALKYNES

, Authors: Mandapati Bhargava Reddy, Vanessa E. Becker, Eoghan McGarrigle
Version undefined posted 29 May 2024
Posted
May 29, 2024
10.26434/chemrxiv-2024-127pg
 
Category: Nanoscience
,
Working Paper
, Title:

Effect of Filler Surface Chemistry on the Multifunctional Properties of GNP Epoxy Nanocomposites

, Authors: Vicente Orts Mercadillo, Happiness Ijije, Pietro Steiner, Kai Chio Chan, Mufeng Liu, Ian A. Kinloch, Mark Bissett
Version undefined posted 29 May 2024
Posted
May 29, 2024
10.26434/chemrxiv-2024-4s29q
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

DrugSynthMC: an atom based generation of drug-like molecules with Monte Carlo Search

, Authors: Milo Roucairol, Alexios Georgiou, Tristan Cazenave, Filippo Prischi, Olivier E. Pardo
Version undefined posted 29 May 2024
Posted
May 29, 2024
10.26434/chemrxiv-2024-l2969
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Atomically precise surface chemistry of zirconium and hafnium metal oxo clusters beyond carboxylate ligands

, Authors: Ajmal Roshan Unniram Parambil, Rohan Pokratath, Muhammed Jibin Parammal, Evert Dhaene, Dietger Van den Eynden, Sandor Balog, Alessandro Prescimone, Ivan Infante, Patrick Shahgaldian, Jonathan De Roo
Version undefined posted 29 May 2024
Posted
May 29, 2024
10.26434/chemrxiv-2024-zjt8k
 
Category: Catalysis
,
Working Paper
, Title:

Nanospike Nickel-Iron Oxalate as an Efficient Electrocatalyst for the Oxygen Evolution Reaction

, Authors: Krishani Teeluck, Gia Carignan, Melisa Dogan, Kate Waldie
Version undefined posted 29 May 2024
Posted
May 29, 2024
10.26434/chemrxiv-2024-2rpfc
 
Category: Organic Chemistry
,
Working Paper
, Title:

Asymmetric Csp3-Csp3 Bond Formation via Ni-Catalyzed Regio- and Enantioselective Hydroalkylation of 1,3-Diene through Carbonyl Umpolung

, Authors: Ruofei Cheng, Kangbao Zhong, Xueqiang Chu, Yu Lan, Chao-jun Li
Version undefined posted 29 May 2024
Posted
May 29, 2024
10.26434/chemrxiv-2024-g51kp
 
Category: Organic Chemistry
,
Working Paper
, Title:

Time-Resolved Mechanism of the Cycloaddition Reaction between Difluorocarbene and Norbornadiene

, Authors: Yueqian Sang, Yuchen Zhang, Xiao-Song Xue
Version undefined posted 29 May 2024
Posted
May 29, 2024
10.26434/chemrxiv-2024-1h1z0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computation-Guided Exploration of The Reaction Parameter Space of N,N-Dimethylformamide Hydrolysis

, Authors: Ignas Pakamorė, Ross S. Forgan
Version undefined posted 29 May 2024
Posted
May 29, 2024
10.26434/chemrxiv-2024-tn743
 
Category: Materials Science
,
Working Paper
, Title:

Hydrogen Economy vs. Hydrogen Embrittlement: Indirect Electrochemical Determination of Hydrogen Diffusion in Steel

, Authors: Andreas Drichel, Madlin Spiewak, Arne Röttger, Dirk Lützenkirchen−Hecht, Bruno Rodrigues, Adam Slabon
Version undefined posted 29 May 2024
Posted
May 29, 2024
10.26434/chemrxiv-2024-x99z8-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Mn and Zn-Doped Multivariate Metal-Organic Framework as a Metalloimmunological Adjuvant to Promote Protection Against Tuberculosis Infection

, Authors: Thomas S. Howlett, Sneha Kumari, Ryanne Ehrman, Jesse Masson, Linda Izzo, Trixie Wang, Humera Gull, Wendy Tang, Orikeda Trashi, Neha Satish, Yalini Wijesundara, Fabian Herbert, Angelo Izzo, Jeremiah Gassensmith
Version undefined posted 29 May 2024
Posted
May 29, 2024
10.26434/chemrxiv-2024-q6kwx
 
Category: Catalysis
,
Working Paper
, Title:

Do we really need ligands in Ir-catalyzed C–H borylation?

, Authors: Janis M. Zakis, Simone L. Kuhn, Joanna Wencel-Delord, Tomas Smejkal
Version undefined posted 29 May 2024
Posted
May 29, 2024
10.26434/chemrxiv-2024-xpn8c
 
Category: Catalysis
,
Working Paper
, Title:

A simple evaluation of adiabatic proton tunneling across the electrified double layer

, Authors: Mahsa Askari, Reagan Huckabee, Joseph Gauthier
Version undefined posted 29 May 2024
Posted
May 29, 2024
10.26434/chemrxiv-2024-tnr7b-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Irreversible Inhibition of DNMT3A by an N-Mustard Analog of S-Adenosyl-L-methionine

, Authors: Nichanun Sirasunthorn, Isabelle Roseto, Lindsay Pecor, Lindsay Comstock
Version undefined posted 29 May 2024
Posted
May 29, 2024
10.26434/chemrxiv-2024-j9rdv
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis of (–)-Rauvomine B via a Strain-Promoted Intramolecular Cyclopropanation

, Authors: Jake Aquilina, Ankush Banerjee, Gabriel Morais, Shuming Chen, Myles Smith
Version undefined posted 29 May 2024
Posted
May 29, 2024
10.26434/chemrxiv-2024-jp63v-v2
 
Category: Materials Science
,
Working Paper
, Title:

Improved Mechanistic Degradation Modes Modeling of Lithium and Sodium Plating

, Authors: David Beck, Agata Greszta, Alexander Roberts, Matthieu Dubarry
Version undefined posted 29 May 2024
Posted
May 29, 2024
10.26434/chemrxiv-2024-dsp32
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Seeing double: the persistent dimer-of-dimers structure of drug resistant influenza A M2

, Authors: Marianna Stampolaki, Abel Varkey, Evgeny Nimerovsky, Andrei Leonov, Stefan Becker, loren andreas
Version undefined posted 29 May 2024
Posted
May 29, 2024
10.26434/chemrxiv-2024-v4rrs
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Specific derivatization of internal alkynes for improved electrospray analysis

, Authors: Curt Fischer, Ju Eun Jeon, Kevin B. Smith, Elizabeth Sattely
Version undefined posted 29 May 2024
Posted
May 29, 2024
10.26434/chemrxiv-2024-kn67s
 
Category: Physical Chemistry
,
Working Paper
, Title:

Cryogenic Ion Vibrational Spectroscopy of Protonated Valine: Messenger Tag Effects

, Authors: Lane M. Terry, Maddie K. Klumb, Deacon J. Nemchick, Robert Hodyss, Frank Maiwald, J. Mathias WEBER
Version undefined posted 29 May 2024
Posted
May 29, 2024
10.26434/chemrxiv-2024-2tvc6
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis, Characterization, and Reactivity of a Synthetic End-on Cobalt (II) Alkyl Persulfide Complex as a Model Platform for Thiolate Persulfidation

, Authors: Keyan Li, Lev Zakharov, Michael Pluth
Version undefined posted 29 May 2024
Posted
May 29, 2024
10.26434/chemrxiv-2024-sr4v9
 
Category: Organic Chemistry
,
Working Paper
, Title:

Palladium-Catalyzed Tsuji-Trost-Type Vinyl Epoxide Cross-Coupling with Umpolung Hydrazones

, Authors: Evan Chen, Chao-Jun Li
Version undefined posted 29 May 2024
Posted
May 29, 2024
10.26434/chemrxiv-2024-52z7b
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Tracing Ultrafast Photo-Dissociation Pathways in Phenol: Transient X-ray Absorption Signatures

, Authors: Guoyan Ge, Sheng-Yu Wang, Weijie Hua
Version undefined posted 29 May 2024
Posted
May 29, 2024
10.26434/chemrxiv-2024-22tsj
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

BracketMaker: Visualization and Optimization of Chemical Protein Synthesis

, Authors: Judah Evangelista, Michael S. Kay
Version undefined posted 29 May 2024
Posted
May 29, 2024
10.26434/chemrxiv-2024-v4z85
 
Category: Physical Chemistry
,
Working Paper
, Title:

Developing Differentiable Long-Range Force Field for Proteins with E(3) Neural Network Predicted Asymptotic Parameters

, Authors: Zheng Cheng, Hangrui Bi, Siyuan Liu, Junmin Chen, Alston J. Misquitta, Kuang Yu
Version undefined posted 29 May 2024
Posted
May 29, 2024
10.26434/chemrxiv-2024-kkb5h-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Probing High-Order Transient Oligomers using Ion Mobility Mass Spectrometry coupled to Infrared Action Spectroscopy

, Authors: Sjors Bakels, Steven Daly, Berk Doğan, Melissa Baerenfaenger, Jan Commandeur, Anouk Rijs
Version undefined posted 29 May 2024
Posted
May 29, 2024
10.26434/chemrxiv-2024-3gdw8
 
Category: Materials Science
,
Working Paper
, Title:

Extensive screening and performance testing of nucleating agents for the sodium acetate trihydrate phase-change material

, Authors: Jinjie Li, Michael Parkes, Christoph Salzmann
Version undefined posted 29 May 2024
Posted
May 29, 2024
10.26434/chemrxiv-2024-h5zqj
 
Category: Materials Chemistry
,
Working Paper
, Title:

Adsorption of 5-fluorouracil, an anticancer drug, in faujasite-type zeolites: Understanding storage and release with density functional theory calculations

, Authors: Michael Fischer
Version undefined posted 29 May 2024
Posted
May 29, 2024
10.26434/chemrxiv-2024-zz3m5-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Temperature-induced mobility in Octacalcium Phosphate impacts crystal symmetry: water dynamics studied by NMR crystallography

, Authors: Adam Nelson, Wassilios Papawassiliou, Subhradip Paul, Sabine Hediger, Ivan Hung, Zhehong Gan, Amrit Venkatesh, W. Trent Franks, Mark E. Smith, David Gajan, Gaël De Paëpe, Christian Bonhomme, Danielle Laurencin, Christel Gervais
Version undefined posted 29 May 2024
Posted
May 29, 2024
10.26434/chemrxiv-2024-gddlz-v2
 
Category: Catalysis
,
Working Paper
, Title:

A Bio-inspired Dendritic MoOx Electrocatalyst for Efficient Electrochemical Nitrate Reduction to Ammonia

, Authors: Yuan-Zi Xu, Daniel Abbott, Robin Dürr, Tran Ngoc Huan, Victor Mougel
Version undefined posted 29 May 2024
Posted
May 29, 2024
10.26434/chemrxiv-2024-4gxn8
 
Category: Analytical Chemistry
,
Working Paper
, Title:

De-Novo Structural Elucidation of Acylglycerols by Collision-Induced Disso-ciation of Odd-Electron Ion Precursors and by Electron Activated Dissociation of Even-Electron Ion Precursors

, Authors: Patrick Mueller, Gérard Hopfgartner
Version undefined posted 29 May 2024
Posted
May 29, 2024
10.26434/chemrxiv-2024-2xh03
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total synthesis of a peptide diatom sex pheromone bearing an unusual sulfated aspartic acid

, Authors: Andrew M. White, Brett D. Schwartz, Michael G. Gardiner, Lara R. Malins
Version undefined posted 30 May 2024
Posted
May 30, 2024
10.26434/chemrxiv-2024-9b44m-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Dearomative dimerization of quinolines and their skeletal rearrangement to indoles triggered by single-electron transfer

, Authors: Eugene Yew Kun Tan, Alireza Dehdari, Amirah S. Mat Lani, Derek A. Pratt, Shunsuke Chiba
Version undefined posted 30 May 2024
Posted
May 30, 2024
10.26434/chemrxiv-2024-4k222-v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Modulation of triplet quantum coherence by guest-induced structural changes in a flexible metal-organic framework

, Authors: Akio Yamauchi, Saiya Fujiwara, Nobuo Kimizuka, Mizue Asada, Motoyasu Fujiwara, Toshikazu Nakamura, Jenny Pirillo, Yuh Hijikata, Nobuhiro Yanai
Version undefined posted 30 May 2024
Posted
May 30, 2024
10.26434/chemrxiv-2022-4hnsj-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

POTASSIUM HEXATITANATE FIBER FREE. A NEW CLASS OF ALKALI TITANATES WITH TITANIUM OXIDATION NUMBER DIFFERENT FROM +4

, Authors: Mario Gerardo Terruzzi
Version undefined posted 30 May 2024
Posted
May 30, 2024
10.26434/chemrxiv-2024-cqq2c
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Electronic Structure of a Neodymium(III) tris(oxydiacetate) Complex from Luminescence data and ab initio Calculations

, Authors: Villads R. M. Nielsen, Maxime Grasser, Sabina Svava Mortensen, Boris Le Guennic, Thomas Just Sørensen
Version undefined posted 30 May 2024
Posted
May 30, 2024
10.26434/chemrxiv-2024-bd612
 
Category: Catalysis
,
Working Paper
, Title:

Catalyst-Controlled Directing Group Translocation in the Site Selective C–H Functionalization of 3-Carboxamide Indoles and Metallocarbenes

, Authors: Kuang Gu, Mary Hall, Zachary Tucker, Gregory Durling, Brandon Ashfeld
Version undefined posted 30 May 2024
Posted
May 30, 2024
10.26434/chemrxiv-2024-68t6x
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Light-Activated Hypervalent Iodine Agent Enables Diverse Aliphatic C–H Functionalization

, Authors: Zhipeng Lu, John Putziger, Song Lin
Version undefined posted 30 May 2024
Posted
May 30, 2024
10.26434/chemrxiv-2024-btxdb
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

PCET-driven Reactivity of Neptunyl(VI) Yields Oxo-bridged Np(V) and Np(IV) Species

, Authors: Emily Mikeska, Richard Wilson, James Blakemore
Version undefined posted 30 May 2024
Posted
May 30, 2024
10.26434/chemrxiv-2024-3rrhz
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Isolation and Crystallographic Characterization of an Octavalent Co2O2 Diamond Core

, Authors: Joseph Schneider, Shilin Zeng, Sophie Anferov, Alexander Filatov, John Anderson
Version undefined posted 30 May 2024
Posted
May 30, 2024
10.26434/chemrxiv-2024-mctcl
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Role of Double Excitations in Exciton Dynamics of Multiazobenzenes: Trisazobenzenophane as a Test Case

, Authors: Evgenii Titov
Version undefined posted 30 May 2024
Posted
May 30, 2024
10.26434/chemrxiv-2024-9qwm8
 
Category: Materials Chemistry
,
Working Paper
, Title:

Solvation of Nanoscale Materials

, Authors: Ashley Mapile, Erik Svensson Grape, Carl Brozek
Version undefined posted 30 May 2024
Posted
May 30, 2024
10.26434/chemrxiv-2024-4b5rs
 
Category: Polymer Science
,
Working Paper
, Title:

Impact of a poly(ethylene glycol) corona block on drug encapsulation during polymerization induced self-assembly

, Authors: Ralm Ricarte, Guanrui Li, Cassie Duclos
Version undefined posted 30 May 2024
Posted
May 30, 2024
10.26434/chemrxiv-2024-5vcqd
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Mg2+-driven selection of natural phosphatidic acids in primitive membranes

, Authors: Krishnakavya Thaipurayil Madanan, Yuhan Li, Valeria J. Boide-Trujillo, David A. Russell, Claudia Bonfio
Version undefined posted 30 May 2024
Posted
May 30, 2024
10.26434/chemrxiv-2024-199dr
 
Category: Catalysis
,
Working Paper
, Title:

Scaling relations on high-entropy alloy catalyst surfaces

, Authors: Ana-Iulia Hutu, Emmanouil Pervolarakis, Ioannis N. Remediakis, Henrik Høgh Kristoffersen, Jan Rossmeisl
Version undefined posted 30 May 2024
Posted
May 30, 2024
10.26434/chemrxiv-2024-plfkz-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

On the thermodynamic stability of polycations

, Authors: Denis S. Tikhonov, Jason W.L. Lee, Melanie Schnell
Version undefined posted 30 May 2024
Posted
May 30, 2024
10.26434/chemrxiv-2023-z7cnv-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

TorRNA - Improved Prediction of Backbone Torsion Angles of RNA by Leveraging Large Language Models

, Authors: Sriram Devata, Deva Priyakumar U.
Version undefined posted 31 May 2024
Posted
May 31, 2024
10.26434/chemrxiv-2024-cj4r0
 
Category: Catalysis
,
Working Paper
, Title:

Implementation of an Open Chemistry Knowledge Base with a Semantic Wiki

, Authors: Charlotte Neidiger, Tarek Saier, Kai Kühn, Victor Larignon, Michael Färber, Claudia Bizzarri, Helena Šimek Tosino, Laura Holzhauer, Michael Erdmann, An Nguyen, Dean Harvey, Pierre Tremouilhac, Claudia Kramer, Daniel Hansch, Nicole Jung, Stefan Bräse
Version undefined posted 31 May 2024
Posted
May 31, 2024
10.26434/chemrxiv-2024-5dkhm
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Protonation of dppbz- and binap-ligated rhodathiaboranes yielding proton, hydride and hydrogen exchange

, Authors: Javier Vidondo, Laura Urdániz, Pablo J. Sanz Miguel, Ricardo Rodríguez, Ramón Macías
Version undefined posted 31 May 2024
Posted
May 31, 2024
10.26434/chemrxiv-2024-wqv7c
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Photocaged Microtubule-Stabilising Epothilone allows Spatiotemporal Control of Cytoskeletal Dynamics

, Authors: Carina Schmitt, Philipp Mauker, Nynke A. Vepřek, Carolin Gierse, Joyce C. M. Meiring, Jürgen Kuch, Anna Akhmanova, Leif Dehmelt, Oliver Thorn-Seshold
Version undefined posted 31 May 2024
Posted
May 31, 2024
10.26434/chemrxiv-2024-0nlcg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ortho Arylation of N-Aryl Amides and the Construction of Diagonal Tetraaryldiamines and N-Doped Picenes via BBr3-Derived Dibromoboracycles

, Authors: Ganesh Shinde, Ganesh Ghotekar, Henrik Sundén
Version undefined posted 31 May 2024
Posted
May 31, 2024
10.26434/chemrxiv-2024-sq7jd-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Streamlined Synthesis of Eudesmane Sesquiterpenoids through Site-switchable Olefin Functionalization Strategy

, Authors: Ashutosh Panigrahi, KIRAN KUMAR PULUKURI
Version undefined posted 31 May 2024
Posted
May 31, 2024
10.26434/chemrxiv-2023-3fldg-v4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Mechanistic Analysis of 5-Hydroxy 𝛾-Pyrones as Michael Acceptor Prodrugs

, Authors: Clifford Leung, Umyeena Bashir, William Karney, Mark Swanson, Herman Nikolayevskiy
Version undefined posted 31 May 2024
Posted
May 31, 2024
10.26434/chemrxiv-2024-nbc5g-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Chemical catalyst manipulating cancer epigenome and transcription

, Authors: Yuki Yamanashi, Shinpei Takamaru, Atsushi Okabe, Satoshi Kaito, Yuto Azumaya, Yugo Kamimura, Kenzo Yamatsugu, Tomoya Kujirai, Hitoshi Kurumizaka, Atsushi Iwama, Atsushi Kaneda, Shigehiro Kawashima, Motomu Kanai
Version undefined posted 31 May 2024
Posted
May 31, 2024
10.26434/chemrxiv-2024-g1cq3-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Enabling Cellular Resolution Molecular Pathology for Surgical Interventions Using Laser Desorption – Rapid Evaporative Ionization Mass spectrometry

, Authors: Daniel Simon, Gabriel Stefan Horkovics-Kovats, Yuchen Xiang, Ronan Battle, Yu Wang, Julia Abda, Dimitris Papanastasiou, Stefania Maneta, Hui-Yu Ho, Haixing Wang, Richard Schäffer, Tamas Karancsi, Anna Mroz, Istvan Pap, Laurine Lagache, Julia Balog, Isabelle Fournier, Robert Murray, Josephine Bunch, Zoltan Takats
Version undefined posted 31 May 2024
Posted
May 31, 2024
10.26434/chemrxiv-2023-p2g9h-v3
 
Category: Polymer Science
,
Working Paper
, Title:

4-Vinylbenzenesulfonyl fluoride (VBSF): a highly reactive monomer for RAFT polymerization and exhaustive SuFEx postpolymerization sulfonamidation

, Authors: Yongqi Zhang, le Li, Pengfei Ma, Wu Bin, Christopher M. Plummer, Yi Zhang
Version undefined posted 31 May 2024
Posted
May 31, 2024
10.26434/chemrxiv-2024-zlsw1
 
Category: Catalysis
,
Working Paper
, Title:

One-step Hydrothermal Synthesis of Sn-doped Sb2Se3 for Solar Hydrogen Production

, Authors: Zhenbin Wang, Sanghyun Bae, Miloš Baljozović, Pardis Adams, David Yong, Erin Service, Thomas Moehl, Wenzhe Niu, David Tilley
Version undefined posted 31 May 2024
Posted
May 31, 2024
10.26434/chemrxiv-2024-rf0kh-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electrophotocatalytic hydroxymethylation of azaarenes with methanol

, Authors: Beatriz Quevedo-Flores, Irene Bosque, Jose C. Gonzalez-Gomez
Version undefined posted 31 May 2024
Posted
May 31, 2024
10.26434/chemrxiv-2024-bmqm5
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Platform of ADAPTive Scaffolds: Development of CDR-H3 -Hairpin Mimics into Covalent Inhibitors of the PD1/PDL1 Immune Checkpoint.

, Authors: Sarah Naylon, Alexis Richaud, Guangkuan Zhao, Linda Bui, Craig Dufresne, Chunjing Wu, Medhi Wangpaichitr, Niramol Savaraj, Stephane Roche
Version undefined posted 31 May 2024
Posted
May 31, 2024
10.26434/chemrxiv-2024-g3kgr
 
Category: Physical Chemistry
,
Working Paper
, Title:

Co-translocational Unfolding of HP35 in MIL-101(Cr) MOF

, Authors: Oishika Jash, Anand Srivastava, Sundaram Balasubramanian
Version undefined posted 31 May 2024
Posted
May 31, 2024
10.26434/chemrxiv-2024-t0zn6
 
Category: Catalysis
,
Working Paper
, Title:

Static Subspace Approximation for Random Phase Approximation Correlation Energies: Applications to Materials for Catalysis and Electrochemistry

, Authors: Jacob Clary, Olivia Hull, Daniel Weinberg, Ravishankar Sundararaman, Mauro Del Ben, Derek Vigil-Fowler
Version undefined posted 31 May 2024
Posted
May 31, 2024
10.26434/chemrxiv-2024-25pch
 
Category: Physical Chemistry
,
Working Paper
, Title:

Ultrasmall HgTe quantum dots with high photoluminescent quantum yields in the near and shortwave infrared

, Authors: Belle Coffey, Elise Skytte, Tasnim Ahmed, Eugenia Vasileiadou, Eric Yu Lin, Ash Sueh Hua, Elijah Cook, Stephanie Tenney, Ellen Sletten, Justin Caram
Version undefined posted 31 May 2024
Posted
May 31, 2024
10.26434/chemrxiv-2024-lnwsb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Reaction Networks Resemble Low-Dimensional Regular Lattices

, Authors: Miko Stulajter, Dmitrij Rappoport
Version undefined posted 31 May 2024
Posted
May 31, 2024
10.26434/chemrxiv-2024-0523m
 
Category: Organic Chemistry
,
Working Paper
, Title:

Divergent Syntheses of Near-Infrared Light Activated Molecular Jackhammers to Eradicate Cancer Cells

, Authors: Bowen Li, Ciceron Ayala-Orozco, Tengda Si, Lixin Zhou, Zicheng Wang, Angel Martí, James Tour
Version undefined posted 31 May 2024
Posted
May 31, 2024
10.26434/chemrxiv-2024-zp1zj
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and Reactivity of Di(9-anthly)methyl Radical

, Authors: Tomohiko Nishiuchi, Kazuma Takahashi, Yuta Makihara, Takashi Kubo
Version undefined posted 31 May 2024
Posted
May 31, 2024
10.26434/chemrxiv-2024-4wkrq
 
Category: Physical Chemistry
,
Working Paper
, Title:

Molecular asymmetry and rigidification as strategies to activate and enhance thermally activated delayed fluorescence in deep-blue MR-TADF emitters

, Authors: Rangani Wathsala Weerasinghe, John Marques Dos Santos, Youhei Chitose, Tomas Matulaitis, Stuart Warriner, Debasish Barman, Chin-Yiu Chan, Youichi Tsuchiya, Eli Zysman-Colman, Chihaya Adachi
Version undefined posted 31 May 2024
Posted
May 31, 2024
10.26434/chemrxiv-2024-b9fgn
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Accurate prediction of antibody deamidations by combining high-throughput automated peptide mapping and protein language model-based deep learning

, Authors: Ben Niu, Benjamin Lee, Lili Wang, Wen Chen, Jeffrey Johnson
Version undefined posted 31 May 2024
Posted
May 31, 2024
10.26434/chemrxiv-2024-bf6pw
 
Category: Materials Chemistry
,
Working Paper
, Title:

Compositional Design of Spontaneous Heterointerface Modulators for Perovskite Solar Cells Allowing a Broad Process Window

, Authors: Naoyuki Nishimura, Hiroyuki Kanda, Takurou N. Murakami
Version undefined posted 31 May 2024
Posted
May 31, 2024
10.26434/chemrxiv-2024-18s8z
 
Category: Materials Chemistry
,
Working Paper
, Title:

Tunable Interlayer Interactions in 2D van der Waals Frameworks

, Authors: Jacob McKenzie, Doran Pennington, Kentaro Kadota, Thomas Ericson, Elana Cope, Anthony Cozzolino, Christopher Hendon, Carl Brozek
Version undefined posted 31 May 2024
Posted
May 31, 2024
10.26434/chemrxiv-2024-n5dl2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Oriented linear dichroism to probe the organization of highly-ordered collagen biomaterials

, Authors: Natacha Krins, Frank Wien, Margaux Schmeltz, Javier Pérez, Dounia DEMS, Nicolas Debons, Christel Laberty-Robert, Marie-Claire Schanne-Klein, Carole Aimé
Version undefined posted 31 May 2024
Posted
May 31, 2024
10.26434/chemrxiv-2024-2gjfk
 
Category: Materials Chemistry
,
Working Paper
, Title:

Self-adaptive photochromism

, Authors: Fanxi Sun, Ang Gao, Boyun Yan, Jing Zhang, Xiangru Wang, Hanjun Zhang, Dacheng Dai, Yonghao Zheng, Xu Deng, Chen Wei, Dongsheng Wang
Version undefined posted 31 May 2024
Posted
May 31, 2024
10.26434/chemrxiv-2024-x9t38
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Paramagnetic NMR Shifts of Tris-Hypersilanide Early f-Block Metal(III) Complexes

, Authors: Benjamin Reant, Fraser MacKintosh, Gemma Gransbury, Carlo Andrea Mattei, Barak Alnami, Benjamin Atkinson, David Bonham, Jack Baldwin, Ashley Wooles, Inigo Vitorica-Yrezabal, Daniel Lee, Nicholas Chilton, Stephen Liddle, David Mills
Version undefined posted 31 May 2024
Posted
May 31, 2024
10.26434/chemrxiv-2024-wz846
 
Category: Physical Chemistry
,
Working Paper
, Title:

Non-destructive and Label Free Evaluation of the Biochemicals Lady finger by Vibrational Spectroscopy (FT-Raman and ATR-FTIR) Technique

, Authors: Nidhi Shukla, M.N. DEO, Shashank Gupta, Soni Mishra, K.N. Uttam, ABHISHEK KUMAR MISHRA
Version undefined posted 31 May 2024
Posted
May 31, 2024
10.26434/chemrxiv-2024-cjsf6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Partial to Total Generation of 3D Transition Metal Complexes

, Authors: Hongni Jin, Kenneth M. Merz
Version undefined posted 31 May 2024
Posted
May 31, 2024
10.26434/chemrxiv-2024-llc6t-v2
 
Complete Archive
2025
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2024
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2023
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2022
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2021
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2020
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2019
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2018
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2017
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2016
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec