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2024
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Category: Physical Chemistry
,
Working Paper
, Title:

Under-representativeness of Physical Chemistry Journals

, Authors: Zhesi Shen, Jiandong Zhang, An Zeng
Version undefined posted 01 February 2024
Posted
Feb 01, 2024
10.26434/chemrxiv-2024-xj25g
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Exploring the Aggregation Propensity of PHF6 Peptide Segments of the Tau Protein using Ion Mobility Mass Spectrometry Techniques

, Authors: Iuliia Stroganova, Hannah Willenberg, Thaleia Tente, Agathe Depraz Depland, Sjors Bakels, Anouk Rijs
Version undefined posted 01 February 2024
Posted
Feb 01, 2024
10.26434/chemrxiv-2024-ssbxj
 
Category: Materials Chemistry
,
Working Paper
, Title:

Supporting Oxides on Charcoal via Wet Impregnation for Nitrate Removal from Water

, Authors: Leonel Long, Pablo Arnal
Version undefined posted 01 February 2024
Posted
Feb 01, 2024
10.26434/chemrxiv-2024-1qxx4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The role of quantum information in HEOM trajectories

, Authors: Ben Humphries, Joshua Kinslow, Dale Green, Garth Jones
Version undefined posted 01 February 2024
Posted
Feb 01, 2024
10.26434/chemrxiv-2024-fl90t
 
Category: Energy
,
Review
, Title:

Supercritical CO2 technology for the treatment of End-of-Life Lithium ion batteries

, Authors: Pietro Cattaneo, Fiorenza D'Aprile, Valeriy Kapelyushko, Piercarlo Mustarelli, Eliana Quartarone
Version undefined posted 01 February 2024
Posted
Feb 01, 2024
10.26434/chemrxiv-2024-trv94
 
Category: Physical Chemistry
,
Working Paper
, Title:

Electronic coherences built by an attopulse control the forces on the nuclei

, Authors: Manuel Cardosa-Gutierrez, Raphael D. Levine, Francoise Remacle
Version undefined posted 01 February 2024
Posted
Feb 01, 2024
10.26434/chemrxiv-2024-rghs4
 
Category: Catalysis
,
Working Paper
, Title:

A Cobalt Molecular Catalyst for Hydrogen Evolution Reaction with Remarkable Activity in Phosphate Buffered Water Solution

, Authors: Caterina Trotta, Pardeep Dahiya, Lorenzo Baldinelli, Gabriel Menendez Rodriguez, Priyanka Chakraborty, Giovanni Bistoni, Filippo De Angelis, Basker Sundararaju, Alceo Macchioni
Version undefined posted 01 February 2024
Posted
Feb 01, 2024
10.26434/chemrxiv-2023-dgth2-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Late-stage reshaping of phage-displayed libraries to macrocyclic and bicyclic landscapes using multipurpose linchpin

, Authors: Kejia Yan, Mark Miskolzie, Fernando Bañales Mejia, Chuanhao Peng, Arunika I. Ekanayake, Dustin J. Maly, Ratmir Derda
Version undefined posted 01 February 2024
Posted
Feb 01, 2024
10.26434/chemrxiv-2024-08847-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Synergy of Machine Learning and Density Functional Theory Calculations for Predicting Experimental Lewis Base Affinity and Lewis Polybase Binding Atoms

, Authors: Hieu Huynh, Khanh Le, Linh Vu, Trang Nguyen, Matthew Holcomb, Stefano Forli, Hung Phan
Version undefined posted 01 February 2024
Posted
Feb 01, 2024
10.26434/chemrxiv-2023-lcxn0-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Colloidal Synthesis of Metallodielectric Janus Matchsticks

, Authors: Yijiang Mu, Wendi Duan, Yuxuan Dai, Patrick Sullivan, Leila Deravi, Yufeng Wang, Daeyeon Lee
Version undefined posted 01 February 2024
Posted
Feb 01, 2024
10.26434/chemrxiv-2024-xx699
 
Category: Organic Chemistry
,
Working Paper
, Title:

Fine-tuning Large Language Models for Chemical Text Mining

, Authors: Wei Zhang, Qinggong Wang, Xiangtai Kong, Jiacheng Xiong, Shengkun Ni, Duanhua Cao, Buying Niu, Mingan Chen, Runze Zhang, Yitian Wang, Lehan Zhang, Xutong Li, Zhaoping Xiong, Qian Shi, Ziming Huang, Zunyun Fu, Mingyue Zheng
Version undefined posted 01 February 2024
Posted
Feb 01, 2024
10.26434/chemrxiv-2023-k7ct5-v2
 
Category: Organic Chemistry
,
Review
, Title:

Photochemical Dearomative Skeletal Modifications of Heteroaromatics

, Authors: Peng Ji, Kuaikuai Duan, Menglong Li, Zhiyuan Wang, Xiang Meng, Yueteng Zhang, Wei Wang
Version undefined posted 01 February 2024
Posted
Feb 01, 2024
10.26434/chemrxiv-2024-9r68l-v2
 
Category: Catalysis
,
Working Paper
, Title:

The Development and Application of SPSiBox Ligands: Cu-Catalyzed Enantioselective Carbene Insertion of Ge–H Bonds

, Authors: Shi-Hao Chen, Shengye Zhang, Zi-Yang Chen, Yichen Wu, Peng Wang
Version undefined posted 01 February 2024
Posted
Feb 01, 2024
10.26434/chemrxiv-2024-105l3
 
Category: Polymer Science
,
Working Paper
, Title:

Easy access to high-melting sulfurated copolymers and their self-assembling block polymers from phenylisothiocyanate and oxetane

, Authors: Jenny Stephan, Jorge Olmedo-Martínez, Mathias Dimde, Daniel Braatz, Robert Langer, Alejandro Müller, Holger Schmalz, Alex Plajer
Version undefined posted 01 February 2024
Posted
Feb 01, 2024
10.26434/chemrxiv-2024-wqjcw
 
Category: Materials Chemistry
,
Working Paper
, Title:

Dye adsorption studies using a novel bio-derived calcite material

, Authors: Sachel Christian-Robinson, Francesca Kerton
Version undefined posted 01 February 2024
Posted
Feb 01, 2024
10.26434/chemrxiv-2024-qfd6s
 
Category: Catalysis
,
Working Paper
, Title:

Zirconium(IV)-catalysed hydrosilylation of organic carbonates and polycarbonates household wastes into alcohol derivatives.

, Authors: Jean-Claude BERTHET, Thibault CANTAT, Cyril THEULIER
Version undefined posted 01 February 2024
Posted
Feb 01, 2024
10.26434/chemrxiv-2024-m4x02
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Electronic structure of mononuclear and radical-bridged dinuclear cobalt(II) single-molecule magnets

, Authors: David Hunger, Julia Netz, Simon Suhr, Komalavalli Thirunavukkuarasu, Uta Albold, Julia Beerhues, Ingo Hartenbach, Biprajit Sarkar, Andreas Köhn, Joris van Slageren
Version undefined posted 01 February 2024
Posted
Feb 01, 2024
10.26434/chemrxiv-2024-t089p
 
Category: Organic Chemistry
,
Working Paper
, Title:

The n,π* States of Heteroaromatics: When are They the Lowest Excited States and in What Way Can They Be Aromatic or Antiaromatic?

, Authors: Nathalie Proos Vedin, Sílvia Escayola, Slavko Radenković, Miquel Solà, Henrik Ottosson
Version undefined posted 01 February 2024
Posted
Feb 01, 2024
10.26434/chemrxiv-2023-jx5l5-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Non-adiabatic couplings and conversion dynamics between localized and charge transfer excitations from Many-Body Green's Functions Theory

, Authors: Gianluca Tirimbo, Björn Baumeier
Version undefined posted 01 February 2024
Posted
Feb 01, 2024
10.26434/chemrxiv-2023-19ggm-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Novel Carbazolophane: A Comparison of the Performance of Two Planar Chiral CP-TADF Emitters

, Authors: Jasmin Seibert, Yan Xu, Hassan Hafeez, Joachim Podlech, Ludovic Favereau, Eduard Spuling, Charlotte Waldhelm, Martin Nieger, Olaf Fuhr, Zahid Hassan, Jeanne Crassous, Ifor Samuel, Stefan Bräse, Eli Zysman-Colman
Version undefined posted 01 February 2024
Posted
Feb 01, 2024
10.26434/chemrxiv-2024-x6btc
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

An Expanded Palette of Fluorescent COS/H2S-Releasing Donors for H2S Delivery, Detection, and In Vivo Application

, Authors: Kaylin Fosnacht, Jonathan Dorogin, Payton Jefferis, Marian Hettiaratchi, Michael Pluth
Version undefined posted 01 February 2024
Posted
Feb 01, 2024
10.26434/chemrxiv-2024-5fthz
 
Category: Analytical Chemistry
,
Working Paper
, Title:

NFC Smartphone-based electrochemical microfluidic device integrated with nanobody recognition for C-reactive protein

, Authors: Suchanat Boonkaew, Katarzyna Szot-Karpińska, Joanna Niedziółka-Jönsson, Ario de Marco, Martin Jönsson-Niedziółka
Version undefined posted 01 February 2024
Posted
Feb 01, 2024
10.26434/chemrxiv-2024-7c2lh
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Accurate Collisional Cross Section Measurement by Multi-pass Cyclic Ion Mobility Spectrometry

, Authors: Chaoshuang Xia, Elias Mernie, Joseph Zaia, Catherine Costello, Cheng Lin
Version undefined posted 01 February 2024
Posted
Feb 01, 2024
10.26434/chemrxiv-2024-3rdv1
 
Category: Polymer Science
,
Working Paper
, Title:

Terpolymerization of Elemental Sulfur Waste with Propylene Oxide and Carbon Disulfide as a Strategy where Copolymerization fails

, Authors: Cesare Gallizioli, David Battke, Helmut Schlaad, Peter Deglmann, Alex Plajer
Version undefined posted 01 February 2024
Posted
Feb 01, 2024
10.26434/chemrxiv-2024-gqb5j
 
Category: Energy
,
Working Paper
, Title:

200-fold lifetime extension of 2,6-dihydroxyanthraquinone during flow battery operation

, Authors: Meisam Bahari, Yan Jing, Shijian Jin, Marc-Antoni Goulet, Tatsuhiro Tsukamoto, Roy G. Gordon, Michael J. Aziz
Version undefined posted 01 February 2024
Posted
Feb 01, 2024
10.26434/chemrxiv-2024-grfq9
 
Category: Physical Chemistry
,
Working Paper
, Title:

Concerted two-proton-coupled electron transfer from piceatannol to electrogenerated superoxide in N,N-dimethylformamide

, Authors: Tatsushi Nakayama, bunji uno
Version undefined posted 01 February 2024
Posted
Feb 01, 2024
10.26434/chemrxiv-2024-cdmm3
 
Category: Catalysis
,
Working Paper
, Title:

Boundary Conditions for Promotion versus Poisoning in Copper-Gallium-based CO2–to–Methanol Hydrogenation Catalysts

, Authors: Jan L. Alfke, Maria Tejeda-Serrano, Sumant Phadke, Andrei Tereshchenko, Terry Z. H. Gani, Lukas Rochlitz, Seraphine B. X. Y. Zhang, Lin Lin, Christophe Copéret, Olga V. Safonova
Version undefined posted 01 February 2024
Posted
Feb 01, 2024
10.26434/chemrxiv-2023-47d99-v3
 
Category: Chemical Education
,
Working Paper
, Title:

Comparing Software Tools for Optical Chemical Structure Recognition

, Authors: Lutz Weber, Aleksei Krasnov, Shadrack Barnabas, Timo Böhme, Stephen Boyer
Version undefined posted 01 February 2024
Posted
Feb 01, 2024
10.26434/chemrxiv-2023-d6kmg-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Binding Affinity Prediction with 3D Machine Learning: Training Data and Challenging External Testing

, Authors: Jose Carlos Gómez-Tamayo, Lili Cao, Mazen Ahmad, Gary Tresadern
Version undefined posted 01 February 2024
Posted
Feb 01, 2024
10.26434/chemrxiv-2024-s5sbs
 
Category: Physical Chemistry
,
Working Paper
, Title:

Mapping Hydrogen Positions along the Proton Transfer Pathway in an Organic Crystal by Computational X-ray Spectra

, Authors: Guoyan Ge, Jun-Rong Zhang, Sheng-Yu Wang, Minrui Wei, Yongfei Ji, Sai Duan, Kiyoshi Ueda, Weijie Hua
Version undefined posted 01 February 2024
Posted
Feb 01, 2024
10.26434/chemrxiv-2024-x4x93
 
Category: Physical Chemistry
,
Working Paper
, Title:

On Validity of Constant pH Simulations

, Authors: Amin Bakhshandeh, Yan Levin
Version undefined posted 01 February 2024
Posted
Feb 01, 2024
10.26434/chemrxiv-2024-6tqm6
 
Category: Materials Chemistry
,
Working Paper
, Title:

The First Chiral Cerium Halide towards Circularly-polarized Luminescence in the UV Region

, Authors: Xinyi Niu, Zhichao Zeng, Zhaoyu Wang, Haolin Lu, Bing Sun, Hao-Li Zhang, Yongsheng Chen, Yaping Du, Guankui Long
Version undefined posted 01 February 2024
Posted
Feb 01, 2024
10.26434/chemrxiv-2024-jrx8m
 
Category: Nanoscience
,
Review
, Title:

Key Requirements for Advancing Machine Learning Approaches in Single Entity Electrochemistry

, Authors: Viacheslav SHKIRSKIY, Frédéric Kanoufi
Version undefined posted 02 February 2024
Posted
Feb 02, 2024
10.26434/chemrxiv-2024-c59j6
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Selecting Reducing Agents for Native Mass Spectrometry

, Authors: Theresa A. Gozzo, Christopher J. Weir, May A. Constabel, Matthew F. Bush
Version undefined posted 02 February 2024
Posted
Feb 02, 2024
10.26434/chemrxiv-2024-2nmh4-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Polarized local excitons assist charge dissociation in Y6-based nonfullerene organic solar cells: a nonadiabatic molecular dynamics study

, Authors: Bin Liu, Philip Chow, Junzhi Liu, Ding Pan
Version undefined posted 02 February 2024
Posted
Feb 02, 2024
10.26434/chemrxiv-2023-3drsr-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Diffusion Limited Kinetics In Reactive Systems

, Authors: Matthew S. Johnson, Joy N. Mueller, Craig Daniels, Habib N. Najm, Judit Zador
Version undefined posted 02 February 2024
Posted
Feb 02, 2024
10.26434/chemrxiv-2023-n5clv-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

The neglected tautomerism in “Study of the electronic effect and quantitative spectra predictions of o-methoxyanilineterminated monoazonaphthols: a combined experimental and DFT study” by Guoxun Zhu, Yan Lin, Wenxian Zhou, Huacan Song and Zhengquan Li, RSC Advances, 2023, 13, 33736

, Authors: Liudmil Antonov
Version undefined posted 02 February 2024
Posted
Feb 02, 2024
10.26434/chemrxiv-2024-jfdjj-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

CineMol: a programmatically accessible direct-to-SVG 3D small molecule drawer

, Authors: David Meijer, Marnix H. Medema, Justin J. J. van der Hooft
Version undefined posted 02 February 2024
Posted
Feb 02, 2024
10.26434/chemrxiv-2024-bvxr2
 
Category: Materials Science
,
Working Paper
, Title:

Improving Gas Adsorption Modeling for MOFs by Local Calibration of Hubbard U Parameters

, Authors: Yeongsu Cho, Heather Kulik
Version undefined posted 02 February 2024
Posted
Feb 02, 2024
10.26434/chemrxiv-2024-pjh9z
 
Category: Nanoscience
,
Working Paper
, Title:

Identifying SARS-CoV-2 Variants using Single-Molecule Conductance Measurements

, Authors: Zahra Aminiranjbar, Caglanaz Akin Gultakti, Mashari Nasser Alangari, Yiren Wang, Busra Demir, Zeynep Koker, Arindam K. Das, M. P. Anantram, Ersin Emre Oren Emre Oren, Josh Hihath
Version undefined posted 02 February 2024
Posted
Feb 02, 2024
10.26434/chemrxiv-2024-nn6xc
 
Category: Energy
,
Working Paper
, Title:

Leveraging Temperature-Dependent (Electro)Chemical Kinetics for High-Throughput Flow Battery Characterization

, Authors: Eric Fell, Thomas George, Yan Jing, Roy Gordon, Michael Aziz
Version undefined posted 02 February 2024
Posted
Feb 02, 2024
10.26434/chemrxiv-2024-1td17
 
Category: Materials Science
,
Working Paper
, Title:

Tuning grain boundary cation segregation with oxygen deficiency and atomic structure in a perovskite compositionally complex oxide thin film

, Authors: Huiming Guo, Hasti Vahidi, Hyojoo Kang, Soham Shah, Mingjie Xu, Toshihiro Aoki, Timothy Rupert, Jian Luo, Kandis Leslie Gilliard-AbdulAziz, William Bowman
Version undefined posted 02 February 2024
Posted
Feb 02, 2024
10.26434/chemrxiv-2024-nbpfv
 
Category: Organic Chemistry
,
Working Paper
, Title:

Diversification of 2,2’-Bipyridines and Azaheterocycles via Nucleophilic Displacement of Trimethylaminiums

, Authors: Jenny Yang, Ryan King
Version undefined posted 02 February 2024
Posted
Feb 02, 2024
10.26434/chemrxiv-2024-933kk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Free-Radical Deoxygenative Amination of Alcohols via Copper Metallaphotoredox Catalysis

, Authors: William P. Carson II, Artem V. Tsymbal, Robert W. Pipal, Grant A. Edwards, Joseph R. Martinelli, Albert Cabré, David W. C. MacMillan
Version undefined posted 02 February 2024
Posted
Feb 02, 2024
10.26434/chemrxiv-2024-12vxr
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Rapid Production of Native and Mirror-Image Tumor Necrosis Factor-α through the Synergy of Automated Flow Peptide Synthesis and Native Chemical Ligation

, Authors: Ahmet Yesilcimen, Alex J. Callahan, Tara L. Travaline, Satish Gandhesiri, Olena S. Tokareva, Andrei Loas, John H. McGee, Bradley L. Pentelute
Version undefined posted 02 February 2024
Posted
Feb 02, 2024
10.26434/chemrxiv-2024-trwx9
 
Category: Nanoscience
,
Working Paper
, Title:

De novo design of nanopores for single-molecule detection that incorporates α-helix peptides

, Authors: Masataka Usami, Zugui Peng, Yusuke Sekiya, Batsaikhan Mijiddorj, Izuru Kawamura, Ryuji Kawano
Version undefined posted 02 February 2024
Posted
Feb 02, 2024
10.26434/chemrxiv-2024-wzql1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Cocrystalline matrices for hyperpolarization at room temperature using photoexcited electrons

, Authors: Munehiro Inukai, Haruki Sato, Koichiro Miyanishi, Makoto Negoro, Akinori Kagawa, Yuta Hori, Yasuteru Shigeta, Takuya Kurihara, Koichi Nakamura
Version undefined posted 02 February 2024
Posted
Feb 02, 2024
10.26434/chemrxiv-2024-c4njp
 
Category: Materials Chemistry
,
Working Paper
, Title:

In Situ Analysis of Gas Dependent Redistribution Kinetics in Bimetallic Au-Pd Nanoparticles

, Authors: Marta Perxés Perich, Christopher R. O'Connor, Koen M. Draijer, Nienke L. Visser, Nongnuch Artrith, Christian Reece, Petra E. de Jongh, Jessi E. S. van der Hoeven
Version undefined posted 02 February 2024
Posted
Feb 02, 2024
10.26434/chemrxiv-2024-5hr67
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Bio-inspired synthesis and profiling of a potent antiviral flavonol targeting the lipid exchanger OSBP

, Authors: Gwenaëlle Jézéquel, Zoé Grimanelli, Carole Guimard, Joëlle Bigay, Juliano Haddad, Jérôme Bignon, Cécile Apel, Vincent Steinmetz, Laurie Askenatzis, Hélène Levaïque, Clara Pradelli, Van Cuong Pham, Thi May Huong Doan, Marc Litaudon, Romain Gautier, Chaker El Kalamouni, Bruno Antonny, Sandy Desrat, Bruno Mesmin, Fanny Roussi
Version undefined posted 02 February 2024
Posted
Feb 02, 2024
10.26434/chemrxiv-2024-3b08x
 
Category: Organic Chemistry
,
Working Paper
, Title:

Organocatalytic silicon-free SuFEx click reactions of SO2F2

, Authors: Yu Xie, Muze Lin, Zhihang Wei, Zhihua Cai, Lin He, Guangfen Du
Version undefined posted 02 February 2024
Posted
Feb 02, 2024
10.26434/chemrxiv-2024-b9dk0
 
Category: Energy
,
Working Paper
, Title:

Understanding the full zoo of perovskite solar cell impedance spectra with the standard drift-diffusion model

, Authors: Will Clarke, Giles Richardson, Petra Cameron
Version undefined posted 05 February 2024
Posted
Feb 05, 2024
10.26434/chemrxiv-2024-rfv0n
 
Category: Nanoscience
,
Working Paper
, Title:

Metal fluorides passivate II-VI and III-V quantum dots

, Authors: Rodolphe VALLEIX, William Zhang, Lilian Guillemeney, Abraham Jordan, Leslie Castro, Bereket Zekarias, Sungho Park, Oliver Wang, Jonathan Owen
Version undefined posted 05 February 2024
Posted
Feb 05, 2024
10.26434/chemrxiv-2024-0md1d
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Combined Network and High Resolution Mass Spectrometry Analysis of the Formose Reaction Reveals Mechanisms for Emergent Behaviors

, Authors: Romulo Cruz-Simbron, Siddhant Sharma, Aayush Arya, Jessica Ray, Alejandro Lozano, Jakob Lykke Andersen, Huan Chen, Henderson James Cleaves II
Version undefined posted 05 February 2024
Posted
Feb 05, 2024
10.26434/chemrxiv-2024-nj0p6-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Molecular insights into the influence of ions on water structure. I. Alkali metal ions in solution

, Authors: Roya Savoj, Henry Agnew, Ruihan Zhou, Francesco Paesani
Version undefined posted 05 February 2024
Posted
Feb 05, 2024
10.26434/chemrxiv-2023-gk1zv-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Encapsulation of InP/ZnS quantum dots into MOF-5 matrices for solid-state luminescence: ship in the bottle and bottle around the ship methodologies.

, Authors: Alexis Tran, Rodolphe Valleix, François Réveret, Lawrence Frezet, Federico Cisnetti, Damien Boyer
Version undefined posted 05 February 2024
Posted
Feb 05, 2024
10.26434/chemrxiv-2024-6xndt
 
Category: Physical Chemistry
,
Working Paper
, Title:

Colloidal phase behavior of high aspect ratio clay nanotubes in symmetric and asymmetric electrolytes

, Authors: Claire Hotton, Lena Le Roux, Claire Goldmann, Stéphan Rouzière, Pascale Launois, Thomas Bizien, Erwan Paineau
Version undefined posted 05 February 2024
Posted
Feb 05, 2024
10.26434/chemrxiv-2024-w2zg2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Improved protocols for the synthesis of Precursors of Thiazol-2-ylidene N-Heterocyclic Carbenes

, Authors: Ludivine Delfau, Jacques Pecaut, Eder Tomás-Mendivil, David Martin
Version undefined posted 05 February 2024
Posted
Feb 05, 2024
10.26434/chemrxiv-2024-16fc3
 
Category: Materials Science
,
Working Paper
, Title:

Evaporation induced self-assembly of imogolite nanotubes in levitation: exploring phase transitions and material shaping

, Authors: Claire Hotton, Thomas Bizien, Brigitte Pansu, Cyrille Hamon, Erwan Paineau
Version undefined posted 05 February 2024
Posted
Feb 05, 2024
10.26434/chemrxiv-2024-tsfwf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Alternative weighting schemes for fine-tuned extended similarity index calculations

, Authors: Kenneth Lopez Perez, Anita Racz, David Bajusz, Camila Gonzalez, Karoly Heberger, Ramon Miranda-Quintana
Version undefined posted 05 February 2024
Posted
Feb 05, 2024
10.26434/chemrxiv-2024-0b8sf
 
Category: Energy
,
Working Paper
, Title:

Time-dependent deep learning manufacturing process model for battery electrode microstructure prediction

, Authors: Diego E. Galvez-Aranda, Tan Le Dinh, Utkarsh Vijay, Franco M. Zanotto, Alejandro A. Franco
Version undefined posted 05 February 2024
Posted
Feb 05, 2024
10.26434/chemrxiv-2024-kkn30
 
Category: Materials Science
,
Working Paper
, Title:

Ductile Glassy Polymer Networks Capable of Large Plastic Deformation and Elastic Recovery

, Authors: Caleb Reese, Grant Musgrave, Anna Huber, Eden Yau, Chen Wang
Version undefined posted 05 February 2024
Posted
Feb 05, 2024
10.26434/chemrxiv-2024-zvl4w
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis and Reactivity of the [NCCCO]– Cyanoketenate Anion

, Authors: Tongtong Wang, Zhuangzhuang Guo, Laura English, Douglas Stephan, Andrew Jupp, Maotong Xu
Version undefined posted 05 February 2024
Posted
Feb 05, 2024
10.26434/chemrxiv-2024-qv8jh
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Beginner’s Guide to Simulation of Electroanalytical Experiments using COMSOL Multiphysics®

, Authors: Baosen Zhang, Aliaksei Boika
Version undefined posted 05 February 2024
Posted
Feb 05, 2024
10.26434/chemrxiv-2024-z6xsv
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Linearizable Macrocyclic Peptide Libraries for Affinity Selection-Mass Spectrometry

, Authors: Michael A. Lee, Joseph S. Brown, Charlotte E. Farquhar, Andrei Loas, Bradley L. Pentelute
Version undefined posted 05 February 2024
Posted
Feb 05, 2024
10.26434/chemrxiv-2024-vpstm
 
Category: Organic Chemistry
,
Working Paper
, Title:

Diastereoselective β-Hydroxy Vinylsulfone Isomerizations

, Authors: Gregory O'Neil, Trevor Clark, D. Michael Carnahan, Henry Crockett, Calvin Wallace, Adam Jones
Version undefined posted 05 February 2024
Posted
Feb 05, 2024
10.26434/chemrxiv-2024-7hrtg
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Synthesis and Biological Characterization of a 17β Hydroxysteroid Dehydrogenase Type 10 (17β-HSD10) Inhibitor

, Authors: Louise Dow, Rasangi Pathirage, Edrees Amani, Donald Ronning, Paul Trippier
Version undefined posted 05 February 2024
Posted
Feb 05, 2024
10.26434/chemrxiv-2024-5jfcv-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Structural and Optical Modulations in Covalent Organic Frameworks via Pressure-treated Engineering

, Authors: Jing Fang, Xihan Yu, Yaozu Liu, Yusran Yusran, Yujie Wang, Valentin Valtchev, Shilun Qiu, Bo Zou, Qianrong Fang
Version undefined posted 05 February 2024
Posted
Feb 05, 2024
10.26434/chemrxiv-2024-8djc9
 
Category: Catalysis
,
Working Paper
, Title:

Operando Fe Dissolution in Fe-N-C Electrocatalysts during Acidic Oxygen Reduction and Impact of Local pH Change

, Authors: Angus Pedersen, Kavita Kumar, Yu-Ping Ku, Vincent Martin, Laetitia Dubau, Keyla Teixeira Santos, Jesús Barrio, Viktoriia Saveleva, Pieter Glatzel, Vinod Paidi, Xiaoyan Li, Andreas Hutzler, Maria-Magdalena Titirici, Antoine Bonnefont, Serhiy Cherevko, Ifan Stephens, Frédéric Maillard
Version undefined posted 05 February 2024
Posted
Feb 05, 2024
10.26434/chemrxiv-2024-7p3cm
 
Category: Materials Chemistry
,
Working Paper
, Title:

Unveiling the role of termination groups in stabilizing MXenes in contact with water

, Authors: Valentina Nesterova, Vladislav Korostelev, Konstantin Klyukin
Version undefined posted 05 February 2024
Posted
Feb 05, 2024
10.26434/chemrxiv-2024-121k1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

An activatable biphotonic lanthanide probe for detection of nitroreductase in live bacteria and cancer cells

, Authors: Carolina Vinagreiro, Qian Liu, Qinghua Wang, Xiang Wang, Hai-Yu Hu, Marc Nazare
Version undefined posted 05 February 2024
Posted
Feb 05, 2024
10.26434/chemrxiv-2024-r7kh0
 
Category: Materials Science
,
Working Paper
, Title:

UiO-66-NDC (1,4-Naphthalenedicarboxylic Acid): A Versatile Metal-Organic Framework-Based Catalyst for Photocatalytic Degradation of Dye Chemicals

, Authors: Elif Özcan, Hüseyin Cengiz Yatmaz, Yunus Zorlu
Version undefined posted 05 February 2024
Posted
Feb 05, 2024
10.26434/chemrxiv-2024-c8g75
 
Category: Catalysis
,
Working Paper
, Title:

Systematic Computational Study of Oxide Adsorption Properties for Applications in Photocatalytic CO2 Reduction

, Authors: Oxana Andriuc, Martin Siron, Kristin Persson
Version undefined posted 05 February 2024
Posted
Feb 05, 2024
10.26434/chemrxiv-2024-051v5
 
Category: Nanoscience
,
Review
, Title:

Overview of nanotherapeutics for bacterial infections

, Authors: José Muñoz-López, Cátia D. F. Lopes, Iris L. Batalha
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2024-fg0t5
 
Category: Agriculture and Food Chemistry
,
Review
, Title:

Valorisation of Brewer’s Spent Grain: Lignocellulosic Fractionation and its Potential for Polymer and Composite Material Applications

, Authors: Sacha Pérocheau Arnaud
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2024-qjdpn
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Power-Law Fluid Flow in Diverse Converging-Diverging Geometries of Corrugated Channels

, Authors: Ashish Garg
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2024-5ssd9
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Accessing diverse bicyclic peptide conformations using 1,2,3-TBMB as a linker

, Authors: Haritha Krishna Sudhakar, Lisa Alcock, Yu Heng Lau
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2024-hzpnm
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Enhanced Atrazine Degradation Using Laccase Immobilized on Arginine-Functionalized Boron Nitride Nanosheets

, Authors: Yifan Gao, Minhao Xiao, Haiyuan Zou, Glenn Nurwono, David Zgonc, Junyoung O. Park, Jens Blotevogel, Chong Liu, Eric M.V. Hoek, Shaily Mahendra
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2024-lqj0v
 
Category: Materials Science
,
Working Paper
, Title:

Boosting the biodegradation and bioactivity of PBS-DLS copolymers via incorporation of PEG

, Authors: Moein Zarei, Beata Michalkiewicz, Miroslawa El Fray
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2023-xdj5w-v4
 
Category: Energy
,
Working Paper
, Title:

Breaking down the Barriers between the Digital and the Real: Mixed Reality applied to battery manufacturing R&D and Training

, Authors: Lucie Denisart, Javier F. Troncoso, Emilie Loup-Escande, Alejandro A. Franco
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2023-q0vnf-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

[2.2]Paracyclophane-Substituted Chiral Multiresonant Thermally Activated Delayed Fluorescence Emitters for Efficient Organic Light-Emitting Diodes

, Authors: Yan Xu, Hassan Hafeez, Jasmin Seibert, Sen Wu, Jhon Sebastian Oviedo Ortiz, Jeanne Crassous, Stefan Bräse, Ifor Samuel, Eli Zysman-Colman
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2024-ds8tw
 
Category: Nanoscience
,
Working Paper
, Title:

Rationalizing Defective Biomimetic Ceria: In vitro Demonstration of a Potential “Trojan horse” Nanozyme Based-Platform Leveraging Photo-Redox Activities for Minimally Invasive Therapy

, Authors: Sayoni Sarkar, Diksha Malhotra, Monalisha Debnath, Gopal Kundu, Rohit Srivastava, Ajit Kulkarni
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2024-qqq0k-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Overpotential-derived thermogenesis in mitochondrial respiratory chain

, Authors: Nuning Namari, Mo Yan, Junji Nakamura, Kotaro Takeyasu
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2023-366tt-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

PROTAC degraders of the METTL3-14 m6A-RNA methyltransferase

, Authors: Francesco Errani, Annalisa Invernizzi, Marcin Herok, Elena Bochenkova, Fiona Stamm, Ivan Corbeski, Valeria Romanucci, Giovanni Di Fabio, František Zálešák, Amedeo Caflisch
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2023-1tr77-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Deuterium Labeling of Isoaspartic and Isoglutamic Acids for Mass Spectrometry Analysis

, Authors: MASARU MIYAGI, Evan Kiesel, Kelao Neumbo, Takashi Nakazawa
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2023-43db8-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Evaluation of Point Group Symmetry in Lanthanide(III) Complexes – a New Implementation of the Continuous Symmetry Measure with Autonomous Assignment of the Principal Axis

, Authors: Villads R. M. Nielsen, Boris Le Guennic, Thomas Just Sørensen
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2024-qf84c-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Chemical space exploration with Molpher: Generating and assessing a glucocorticoid receptor ligand library

, Authors: Maria Isabel Agea, Ivan Čmelo, Wim Dehaen, Ya Chen, Johannes Kirchmair, David Sedlák, Petr Bartůněk, Martin Šícho, Daniel Svozil
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2023-4jm5t-v2
 
Category: Materials Science
,
Working Paper
, Title:

Which Interfaces Matter Most? A Non-monotonic Relationship between Grain Boundary Defect Chemistry and Ionic Conductivity in a Concentrated Solid Electrolyte

, Authors: HASTI VAHIDI, Alejandro Mejia, Shengquan Xuan, Angelo Cassiadoro, Abednego Abdi, David Mebane, william bowman
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2024-b59sd
 
Category: Energy
,
Working Paper
, Title:

Nearly all-active-material cathodes free of nickel and cobalt for Li-ion batteries

, Authors: Eunryeol Lee, Dae-Hyung Lee, Stéphanie Bessette, Sang-Wook Park, Nicolas Brodusch, Gregory Lazaris, Hojoon Kim, Rahul Malik, Raynald Gauvin, Dong-Hwa Seo, Jinhyuk Lee
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2024-jch7t
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Stoichiometric and Catalytic Insights into the Lithium Nickelate Me-diated C–F Bond Alkynylation of Fluoroarenes

, Authors: Andryj M Borys, Luca Vedani, Eva Hevia
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2024-sn6gc
 
Category: Materials Chemistry
,
Working Paper
, Title:

Self-assembled nanoscale upconversion POP composite for hypoxia relieving and enhanced chemotherapy in hepatocellular carcinoma

, Authors: Poulami Mukherjee, Subhabrata Guha, Antara Ghosh, Korak Kar, Gaurav Das, Sumanta Kumar Sahu
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2024-q8zhr
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Benzenes from Pyridines via N to C switch

, Authors: Aífe Conboy, Michael Greaney
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2024-tsjsm
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Quantitative Estimation of Heavy Metals and Dissolved Sugars in Different Aerated and Non-Aerated Beverages and their Toxicological Effects

, Authors: Richa Singh
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2024-3wp9f
 
Category: Organic Chemistry
,
Working Paper
, Title:

EFFICIENT MULTIGRAM SYNTHESIS OF 3,3-SPIRO-α-PROLINE CONTAINING CHIMERAS

, Authors: Nikita Derkach, Kostiantyn Levchenko, Ievgenii Iermolenko, Eugeniy Ostapchuk, Dmitry Lega, Valeriya Makhankova, Alexander Rozhenko, Dmytro Volochnyuk, Serhiy Ryabukhin
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2024-qmw03
 
Category: Organic Chemistry
,
Working Paper
, Title:

CONCISE AND PRACTICAL AVENUES TO 5,5-SPIRO-α-PROLINES

, Authors: Ievgenii Iermolenko, Artem Artemenko, Dmytro Vasko, Alina Shcherbyna, Oleksandr Datsenko, Eugeniy Ostapchuk, Dmitry Lega, Alexander Rozhenko, Dmytro Volochnyuk, Serhiy Ryabukhin
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2024-cbh6r
 
Category: Organic Chemistry
,
Working Paper
, Title:

Late-Stage “Benzenoid-to-Troponoid” Skeletal Modification of the Cephalotanes: Total Synthesis of Harringtonolide and Computational Analysis

, Authors: Stefan Wiesler, Goh Sennari, Mihai V. Popescu, Kristen E. Gardner, Kazuhiro Aida, Robert S. Paton, Richmond Sarpong
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2024-v0670
 
Category: Physical Chemistry
,
Working Paper
, Title:

Metal Ions-Induced Unusual Stability of the Metastable Vesicle-like Intermediates Evolving in the Self-Assembly Process of Phenylalanine: The Role of Hydrophobic Interaction, Metal-Coordination, and Surface Charge Inversion

, Authors: DEBANJAN BAGCHI, AVIJIT MAITY, ANJAN CHAKRABORTY
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2024-t8cvk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Simple Synthesis of Unnatural Amino Acids via Ni/Ag-Electrocatalytic Cross-Coupling

, Authors: Gabriele Laudadio, Philipp Neigenfind, Rajesh Chebolu, Vanna D. Blasczak, Shambabu Joseph Madirala, Maximilian D. Palkowitz, Philippe N. Bolduc, Michael C. Nicastri, Ravi Kumar Puthukanoori, Bheema Rao Paraselli, Phil S. Baran
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2024-fqx3t
 
Category: Physical Chemistry
,
Working Paper
, Title:

Rheo-SAXS study of a shear-thinning hydrogel containing clay nanoplatelets

, Authors: Claire Hotton, Guylaine Ducouret, Juliette Sirieix-Plenet, Thomas Bizien, Clement Guibert, Pierre Levitz, Laurent Michot, Natalie Malikova
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2024-q9vgn
 
Category: Physical Chemistry
,
Working Paper
, Title:

Ion-specific effects in polyelectrolyte solutions: chain-chain interactions, chain rigidity and dynamics

, Authors: Claire Hotton, Yasine Sakhawoth, Anne-Laure Rollet, Juliette Sirieix-Plenet, Lingsam Tea, Sophie Combet, Melissa Sharp, Ingo Hoffmann, Frederic Nallet, Natalie Malikova
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2024-drcrc
 
Category: Physical Chemistry
,
Working Paper
, Title:

Electronic vector potential from the exact factorization of a complex wavefunction

, Authors: Sara Giarrusso, Paola Gori-Giorgi, Federica Agostini
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2024-jcvkh
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Sortase-Mediated Peptide Ligation and Cyclization for Phage Display

, Authors: Yan-Ni Zhang, Xiao-Cui Wan, Yang Tang, Ying Chen, Hua Zhang, Zhi-Hui Cui, Feng-Hao Zheng, Zhaocai Zhou, Ge-Min Fang
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2024-w12lc
 
Category: Materials Chemistry
,
Review
, Title:

Computational screening and descriptors for the ion mobility in energy storage materials

, Authors: Mohsen Sotoudeh, Axel Gross
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2024-54f63
 
Category: Catalysis
,
Working Paper
, Title:

Shuttle HAT for mild alkene transfer hydrofunctionalization

, Authors: Tanner C Jankins, Philip M Blank, Andrea Brugnetti, Philip Boehm, Francoise Aouane, Bill Morandi
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2024-674dj
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Fast and Efficient MN-Approach for Reactivity of Natural Product Exploration in Plant Extract: Application to Diterpene Esters from Euphorbia dendroides

, Authors: Mélissa Nothias-Esposito, Fanny Roussi, Julien Paolini, Marc Litaudon, Sandy Desrat
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2024-76mm4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Communication efficiency enhanced federated learning derived from quantum reinforcement learning for retrosynthesis

, Authors: Junjie Hu, Xiangyu Li, Dan-Dan Liu, Shiyi Wang, Yingying Fang, Peng Wu, Guang Yang
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2024-rqgvt
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Adiabatic and Nonadiabatic Dynamics with Interacting Quantum Trajectories

, Authors: Lucien Dupuy, Francesco Talotta, Federica Agostini, David Lauvergnat, Bill Poirier, Yohann Scribano
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2022-5glzl-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Influence of the environment on the infrared spectrum of alanine: an effective modes analysis

, Authors: Jessica Bowles, Sascha Jähnigen, Rodolphe Vuilleumier, Florent Calvo, Carine Clavaguéra, Federica Agostini
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2022-v7wbx-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantum molecular dynamics simulations of the effect of secondary modes on the photoisomerization of a retinal chromophore model

, Authors: Ari Pereira, Joachim Knapik, Ahai Chen, David Lauvergnat, Federica Agostini
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2023-2kgfl-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Significance of energy conservation in coupled-trajectory approaches to non-adiabatic dynamics

, Authors: Evaristo Villaseco Arribas, Lea M. Ibele, David Lauvergnat, Neepa T. Maitra, Federica Agostini
Version undefined posted 06 February 2024
Posted
Feb 06, 2024
10.26434/chemrxiv-2023-n3l4x-v2
 
Category: Materials Science
,
Working Paper
, Title:

Comment on room temperature colossal superparamagnetic order in aminoferrocene–graphene molecular magnets

, Authors: Gayathri Athavan, François-Xavier Coudert, Robin Bedford
Version undefined posted 07 February 2024
Posted
Feb 07, 2024
10.26434/chemrxiv-2024-3qhsj
 
Category: Energy
,
Working Paper
, Title:

A Fluorine Rich Borate Ionic Additive Enabling High-Voltage Li Metal Batteries

, Authors: Liping Zhang, Dengpan Dong, Arthur Cresce, Qianshun Wei, Dmitry Bedrov, Kang Xu, T. Leo Liu
Version undefined posted 07 February 2024
Posted
Feb 07, 2024
10.26434/chemrxiv-2024-t5hxg
 
Category: Earth, Space, and Environmental Chemistry
,
Review
, Title:

The chemical landscape of leaf surfaces and its interaction with the atmosphere

, Authors: Rachele Ossola, Delphine Farmer
Version undefined posted 07 February 2024
Posted
Feb 07, 2024
10.26434/chemrxiv-2023-6662h-v2
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Density functional theory for van der Waals complexes: Size matters

, Authors: Montgomery Gray, John Herbert
Version undefined posted 07 February 2024
Posted
Feb 07, 2024
10.26434/chemrxiv-2023-xgr3q-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Discovery of an Aromatic Silicon Aluminium Compound Through A Novel Four-Pronged Computational Approach

, Authors: HIMANSHU SHARMA, KUMAR VANKA
Version undefined posted 07 February 2024
Posted
Feb 07, 2024
10.26434/chemrxiv-2024-7vd9c
 
Category: Organic Chemistry
,
Working Paper
, Title:

Using Chiral Auxiliaries to Mimic the Effect of Chiral Media on the Structure of Lanthanide(III) Complexes Common in Bioimaging and Diagnostic MRI

, Authors: Lea Nielsen, Helene O B Andersen, Alan Kenwright, Carlos Platas-Iglesias, Thomas just Sorensen
Version undefined posted 07 February 2024
Posted
Feb 07, 2024
10.26434/chemrxiv-2022-5dvwr-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Learning on Compressed Molecular Representations

, Authors: Jan Weinreich, Daniel Probst
Version undefined posted 07 February 2024
Posted
Feb 07, 2024
10.26434/chemrxiv-2023-v1s2s-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Monovalent Ion - Graphene Oxide Interactions are Controlled by Carboxylic Acid Groups: Sum Frequency Generation Spectroscopy Studies

, Authors: Seung Eun Lee, Amanda J. Carr, Raju R. Kumal, Ahmet Uysal
Version undefined posted 07 February 2024
Posted
Feb 07, 2024
10.26434/chemrxiv-2023-dj4m0-v3
 
Category: Catalysis
,
Working Paper
, Title:

Zirconia-supported Pt, Pd, Rh, Ru and Ni catalysts in the hydrotreatment of fatty amides and amines

, Authors: Emma Verkama, Sylvia Albersberger, Kristoffer Meinander, Marja Tiitta, Reetta Karinen, Riikka L. Puurunen
Version undefined posted 07 February 2024
Posted
Feb 07, 2024
10.26434/chemrxiv-2023-4x2kn-v4
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Conformational landscapes of rigid and flexible molecules explored with variable temperature ion mobility-mass spectrometry

, Authors: Xudong Wang, Emma Norgate, Junxiao Dai, Florian Benoit, Jason Kalapothakis, Anthony Bristow, Richard England, Perdita Barran
Version undefined posted 07 February 2024
Posted
Feb 07, 2024
10.26434/chemrxiv-2024-5cwc9
 
Category: Organic Chemistry
,
Working Paper
, Title:

The Enantioselective Organocatalytic [1,2]-Rearrangement of Allylic Ammonium Ylides

, Authors: Will Hartley, Mark Greenhalgh, Kevin Kasten, Taisiia Feoktistova, Henry Wise, Jacqueline Laddusaw, Aileen Frost, Sean Ng, Alexandra Slawin, Bela Bode, Paul Ha-Yeon Cheong, Andrew Smith
Version undefined posted 07 February 2024
Posted
Feb 07, 2024
10.26434/chemrxiv-2024-v787g-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Taming The Third Order Cumulant Approximation to Linear Optical Spectroscopy

, Authors: Luke Allan, Tim Zuehlsdorff
Version undefined posted 07 February 2024
Posted
Feb 07, 2024
10.26434/chemrxiv-2023-j62ft-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Development of lignin-based biodegradable polymer from Agro-waste

, Authors: Sameer Sharma, Swagatika Moharana, Akash Kumar Sharma, Aasheesh Srivastava
Version undefined posted 07 February 2024
Posted
Feb 07, 2024
10.26434/chemrxiv-2024-ngmch-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Iodine in the Atmosphere I: Computational Benchmark and Dimer Formation of Oxy-acids and Oxides

, Authors: Morten Engsvang, Haide Wu, Jonas Elm
Version undefined posted 07 February 2024
Posted
Feb 07, 2024
10.26434/chemrxiv-2024-x60hm
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Gravesoil derived postmortem interval using attenuated total reflectance-Fourier transform infrared spectroscopy and the influence of carrion-associated fabric.

, Authors: Phebie Watson, Sulaf Assi, T. Komang Ralebitso Senior
Version undefined posted 07 February 2024
Posted
Feb 07, 2024
10.26434/chemrxiv-2024-pskzz
 
Category: Materials Chemistry
,
Working Paper
, Title:

Quantifying Heterogeneous Degradation Pathways and Deformation Fields in Solid State Batteries

, Authors: Ji Hu, Robert Young, Bratislav Lukic, Ludovic Broche, Rhodri Jervis, Paul Shearing, Marco Michiel, Philip Withers, Alexander Rettie, Partha Paul
Version undefined posted 07 February 2024
Posted
Feb 07, 2024
10.26434/chemrxiv-2024-pwt3p
 
Category: Catalysis
,
Review
, Title:

The impact of earth-abundant metals as a replacement for Pd in cross coupling reactions

, Authors: Bruce Lipshutz, Fabrice Gallou, Michael Luescher
Version undefined posted 07 February 2024
Posted
Feb 07, 2024
10.26434/chemrxiv-2024-tc9hm
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Prediction of the Potential Energy Surface for polyatomic molecule with the Three-dimensional Special Euclidean Equivariant Transformer Network

, Authors: Longchao Da, Lehao Yang, Shanyu Han, Hua Wei, Feng An
Version undefined posted 07 February 2024
Posted
Feb 07, 2024
10.26434/chemrxiv-2024-62lrz
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

N-Phenyl-2-Pyridone-Derived Endoperoxide Exhibiting Dual Activity by Suppressing both Lung Cancer and Idiopathic Pulmonary Fibrosis

, Authors: Lei Wang, Hao Wu, Ziang Liu, Yanping Li, Yu Si, Rensong Sun, Yun Nie, Yuan Qiao, Xiao Qian, Shengli Zhang, Wen Sun, Yue Pan, Engin U. Akkaya
Version undefined posted 07 February 2024
Posted
Feb 07, 2024
10.26434/chemrxiv-2024-0tnfr
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Boiling of catechol secondary organic aerosol when heated to mild temperatures (36-52 °C) due to acetone and carbon dioxide formation and high viscosity

, Authors: Kristian J. Kiland, Katherine S. Hopstock, Ayomide A. Akande, Kristen N. Johnson, Yixin Li, Fabian Mahrt, Sepehr Nikkho, Barbara J. Finlayson-Pitts, Nadine Borduas-Dedekind, Sergey A. Nizkorodov, Allan K. Bertram
Version undefined posted 07 February 2024
Posted
Feb 07, 2024
10.26434/chemrxiv-2024-j3ph6
 
Category: Catalysis
,
Working Paper
, Title:

Direct synthesis of aromatics of jet fuel by integrating CO2-FTS and toluene alkylation reaction

, Authors: Ke Jin, Qian Jiang, Qi Zhang, Chenguang Wang
Version undefined posted 07 February 2024
Posted
Feb 07, 2024
10.26434/chemrxiv-2024-bfn69
 
Category: Physical Chemistry
,
Working Paper
, Title:

NMR investigation of multi-scale dynamics in ionic liquids containing Li+ and La3+: from vehicular to hopping transport mechanism

, Authors: Ousmane Karé, Antonio De Souza Braga Neto, Baptiste Rigaud, Quentin Berrod, Sandrine Lyonnard, Clément Cousin, Juliette Sirieix-Plenet, Anne-Laure Rollet, Guillaume Mériguet
Version undefined posted 07 February 2024
Posted
Feb 07, 2024
10.26434/chemrxiv-2024-mn7g1
 
Category: Catalysis
,
Working Paper
, Title:

Impact of the potential dependent surface adlayer composition on the ORR activity and H2O2 formation on Ru(0001) in acid electrolytes

, Authors: Albert K. Engstfeld, Stephan Beckord, Stefan Fuchs, R. Jürgen Behm
Version undefined posted 07 February 2024
Posted
Feb 07, 2024
10.26434/chemrxiv-2024-t6680
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantum-quantum and quantum-quantum-classical schemes with projection-based-embedded $GW$-Bethe--Salpeter Equation

, Authors: Vivek Sundaram, Björn Baumeier
Version undefined posted 07 February 2024
Posted
Feb 07, 2024
10.26434/chemrxiv-2024-wp120
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Asparaginyl Endopeptidase-Mediated Peptide Ligation and Cyclization for Phage Display

, Authors: Xiao-Cui Wan, Yan-Ni Zhang, Ying Chen, Zhi-Hui Cui, Hua Zhang, Wen-Jing Zhu, Ge-Min Fang
Version undefined posted 07 February 2024
Posted
Feb 07, 2024
10.26434/chemrxiv-2024-c5xw4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Live-Cell Epigenome Manipulation by Photo-stimuli-responsive Histone Methyltransferase Inhibitor

, Authors: Chuan-Shuo Wu, Xin Sun, Li Liu, Liang Cheng
Version undefined posted 07 February 2024
Posted
Feb 07, 2024
10.26434/chemrxiv-2024-c7vp2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predicting the price of molecules using their predicted synthetic pathways

, Authors: Massina Abderrahmane, Hamza Tajmouati, Vinicius Barros Ribeiro da Silva, Quentin Perron
Version undefined posted 07 February 2024
Posted
Feb 07, 2024
10.26434/chemrxiv-2024-8wcfp
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Assembly of Droplet Reinjection-MS Interfaces: Overcoming Droplet Coalescence for High Throughput Screening Applications.

, Authors: Emily Kempa, Clive A. Smith, Xin Li, Depanjan Sarkar, Denis Morsa, Reynard Spiess, Anouk Rijs, Perdita Barran
Version undefined posted 07 February 2024
Posted
Feb 07, 2024
10.26434/chemrxiv-2024-t5246
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A structural underpinning of the lower critical solution temperature (LCST) behavior behind temperature-switchable liquids

, Authors: Ian Billinge, Gabriel Barbosa, Songsheng Tao, Maxwell Terban, C. Heath Turner, Simon Billinge, Ngai Yin Yip
Version undefined posted 07 February 2024
Posted
Feb 07, 2024
10.26434/chemrxiv-2024-d8fdb
 
Category: Nanoscience
,
Working Paper
, Title:

Persistent Luminescence Nanosensors: A Generalized Optode-based Platform for Autofluorescence-free Sensing in Biological Systems

, Authors: Tyler Z. Sodia, Hanna L. Tetu, Samuel C. Saccomano, Elizabeth G. Letch, John M. Branning, Jr., Adrian A. Mendonsa, Shubham Vyas, Kevin J. Cash
Version undefined posted 07 February 2024
Posted
Feb 07, 2024
10.26434/chemrxiv-2024-m0sk6
 
Category: Catalysis
,
Working Paper
, Title:

CdS Quantum Dot Gels as a Direct Hydrogen Atom Transfer Photocatalyst for C-H Functionalization

, Authors: Daohua Liu, Atanu Hazra, Xiaolong Liu, Rajendra Maity, Ting Tan, Long Luo
Version undefined posted 07 February 2024
Posted
Feb 07, 2024
10.26434/chemrxiv-2024-z2dlj
 
Category: Organic Chemistry
,
Working Paper
, Title:

π-System Bistability Determines the Circularly Polarized Luminescence in Helicene para-Phenylenes

, Authors: Juraj Malinčík, Carlos M. Cruz, Araceli G. Campaña, Tomáš Šolomek
Version undefined posted 07 February 2024
Posted
Feb 07, 2024
10.26434/chemrxiv-2024-6pxt4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Smart Strategy for Photoresponsive Molecules: Utilizing Generative Pre-trained Transformer and TDDFT Calculations in Drug Delivery

, Authors: Junjie Hu, Peng Wu, Qi Li, Shiyi Wang, Xianglu Xiao, Zhangming Niu, Binju Wang, Guang Yang
Version undefined posted 08 February 2024
Posted
Feb 08, 2024
10.26434/chemrxiv-2024-t09q4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Computational Investigations of Potential Antiviral and Immunomodulatory Drugs Targeting CD155 for Polio Treatment

, Authors: Arslan Hameed
Version undefined posted 08 February 2024
Posted
Feb 08, 2024
10.26434/chemrxiv-2024-fc8wr
 
Category: Polymer Science
,
Working Paper
, Title:

Molecularly Shielded, On-Demand, Ultrasound-Cured Polymer Networks

, Authors: Adrian Lorenzana, Hsu Shwe Yee Naing, John Klier, Shelly Peyton
Version undefined posted 08 February 2024
Posted
Feb 08, 2024
10.26434/chemrxiv-2024-pz1tk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Imaging poly(ADP-ribose) polymerase-1 (PARP1) in vivo with 18F-labeled brain penetrant positron emission tomography (PET) ligand

, Authors: Xin Zhou, Jiahui Chen, Jimmy S. Patel, Wenqing Ran, Yinlong Li, Richard S. Van, Mostafa M. H. Ibrahim, Chunyu Zhao, Yabiao Gao, Jian Rong, Ahmad F. Chaudhary, Guocong Li, Junqi Hu, April T. Davenport, James D. Daunais, Yihan Shao, Chongzhao Ran, Thomas L. Collier, Ahmed Haider, David M. Schuster, Allan Levey, Lu Wang, Gabriel Corfas, Steven H. Liang
Version undefined posted 08 February 2024
Posted
Feb 08, 2024
10.26434/chemrxiv-2024-8pqmg-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ultrafast computational screening of molecules with inverted singlet-triplet energy gaps using the Pariser-Parr-Pople semi-empirical quantum chemistry method

, Authors: Kjell Jorner, Robert Pollice, Cyrille Lavigne, Alán Aspuru-Guzik
Version undefined posted 08 February 2024
Posted
Feb 08, 2024
10.26434/chemrxiv-2023-wq1tb-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Assessing the progress of the performance of continuous monitoring solutions under single-blind controlled testing protocol

, Authors: Chiemezie Ilonze, Ethan Emerson, Aidan Duggan, Daniel Zimmerle
Version undefined posted 08 February 2024
Posted
Feb 08, 2024
10.26434/chemrxiv-2023-8bfgm-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Profiling the natural product-likeness of Latin American compound libraries

, Authors: Alejandro Gómez-García, Ann-Kathrin Prinz, Daniel A. Acuña Jiménez, William J. Zamora, Haruna L. Barazorda-Ccahuana, Miguel Á. Chávez-Fumagalli, Marilia Valli, Adriano D. Andricopulo, Vanderlan da S. Bolzani, Dionisio A. Olmedo, Pablo N. Solís, Marvin J. Núñez, Johny R. Rodríguez Pérez, Hoover A. Valencia Sánchez, Héctor F. Cortés Hernández, Oscar M. Mosquera Martinez, Oliver Koch, José L. Medina-Franco
Version undefined posted 08 February 2024
Posted
Feb 08, 2024
10.26434/chemrxiv-2024-t2bk9
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Computing accurate bond dissociation energies of emerging per- and polyfluoroalkyl substances: Achieving chemical accuracy using connectivity-based hierarchy schemes

, Authors: Samir Kumar Nayak, Sharma S. R. K. C. Yamijala
Version undefined posted 08 February 2024
Posted
Feb 08, 2024
10.26434/chemrxiv-2024-jk7p3
 
Category: Materials Science
,
Working Paper
, Title:

Continuous Synthesis and Processing of Covalent Organic Frameworks in a Flow Reactor

, Authors: Safiya Khalil, Abdullah Alazmi, Guanhui Gao, Cecilia Martínez-Jiménez, Ravindra Saxena, Jianhua Li, Salma Alhashim, Angel A. Martí, Rafael Verduzco
Version undefined posted 08 February 2024
Posted
Feb 08, 2024
10.26434/chemrxiv-2024-rx784
 
Category: Energy
,
Working Paper
, Title:

20% Efficient Solar CO2 Electrolysis with Earth-Abundant Materials Enabled by Molecular Catalyst

, Authors: Keita Sekizawa, Shunsuke Sato, Naonari Sakamoto, Tomiko M Suzuki, Takeshi Morikawa
Version undefined posted 08 February 2024
Posted
Feb 08, 2024
10.26434/chemrxiv-2024-brj46
 
Category: Organic Chemistry
,
Working Paper
, Title:

Revisiting Hafner’s Azapentalenes: Some Old and New Chemistry of 1,3-Bis(dimethylamino)-2-azapentalene

, Authors: Enikő Meiszter, Tamás Gazdag, Péter J. Mayer, Attila Kunfi, Tamás Holczbauer, Máté Sulyok-Eiler, Gábor London
Version undefined posted 08 February 2024
Posted
Feb 08, 2024
10.26434/chemrxiv-2024-4kkhd
 
Category: Materials Science
,
Working Paper
, Title:

Unraveling Metal Effects on CO2 Uptake in Pyrene-based Metal-Organic Frameworks through Integrated Lab and Computer Experiments

, Authors: Nency P. Domingues, Miriam J. Pougin, F. Pelin Uran, Andres Ortega-Guerrero, Christopher P. Ireland, Pascal Schouwink, Christian Schürmann, Jordi Espín, Emad Oveisi, Fatmah Mish Ebrahim, Wendy Lee Queen, Berend Smit
Version undefined posted 08 February 2024
Posted
Feb 08, 2024
10.26434/chemrxiv-2024-zj6kr
 
Category: Catalysis
,
Working Paper
, Title:

Formal 1,2-Diketone Decarbonylation Enabled by Synergistic Catalysis of Lewis Acid-Base Pairs and Redox Properties in CeO2

, Authors: Takehiro Matsuyama, Takafumi Yatabe, Kazuya Yamaguchi
Version undefined posted 08 February 2024
Posted
Feb 08, 2024
10.26434/chemrxiv-2024-svj8b
 
Category: Physical Chemistry
,
Working Paper
, Title:

Volasertib: Stable Complexes with Albumin and Encapsulation into Alginate/Montmorillonite Bionanocomposites

, Authors: Jesús Fernández-Sainz, Diego Herrera-Ochoa, Pedro J. Pacheco-Liñán, Margarita Darder, José Albaladejo, Iván Bravo, Andrés Garzón Ruiz
Version undefined posted 08 February 2024
Posted
Feb 08, 2024
10.26434/chemrxiv-2024-75qm5
 
Category: Materials Chemistry
,
Working Paper
, Title:

Alkyl–π Functional Molecular Gels: Control of Elastic Modulus and Improvement of Electret Performance

, Authors: Akito Tateyama, Kazuhiko Nagura, Masamichi Yamanaka, Takashi Nakanishi
Version undefined posted 08 February 2024
Posted
Feb 08, 2024
10.26434/chemrxiv-2024-91gvl
 
Category: Physical Chemistry
,
Working Paper
, Title:

Parahydrogen-induced polarization of 14N nuclei

, Authors: Oleg G. Salnikov, Ivan A. Trofimov, Zachary T. Bender, Alexandra I. Trepakova, Jingyan Xu, Garrett L. Wibbels, Roman V. Shchepin, Igor V. Koptyug, Danila A. Barskiy
Version undefined posted 08 February 2024
Posted
Feb 08, 2024
10.26434/chemrxiv-2024-wbzh2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Synthesis and anti-Chagas activity profile of a novel redox-active lead 3-benzylmenadione revealed by high-content imaging

, Authors: Nathan Trometer, Jeremy Pecourneau, Liwen Feng, José A. Navarro-Huerta, Danielle Lazarin-Bidóia, Sueli de Oliveira Silva Lautenschlager, Louis Maes, Amanda F. Francisco, John M. Kelly, Brigitte Meunier, Monica Cal, Pascal Mäser, Marcel Kaiser, Elisabeth Davioud-Charvet
Version undefined posted 08 February 2024
Posted
Feb 08, 2024
10.26434/chemrxiv-2024-3lt8b
 
Category: Catalysis
,
Working Paper
, Title:

Understanding the Mechanism of Triplet-Triplet Energy Transfer in the Photocatalytic [2+2] Cycloaddition: Insights from Quantum Chemical Modeling

, Authors: Eunji Lee, Hyejin Moon, Jiyong Park, Mu-Hyun Baik
Version undefined posted 08 February 2024
Posted
Feb 08, 2024
10.26434/chemrxiv-2024-mbbfv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An automated Calculation Pipeline for Differential Pair Interaction Energies with Molecular Force Fields using the Tinker Molecular Modeling Package

, Authors: Felix Bänsch, Mirco Daniel, Harald Lanig, Christoph Steinbeck, Achim Zielesny
Version undefined posted 08 February 2024
Posted
Feb 08, 2024
10.26434/chemrxiv-2024-pkmxm
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Biomarkers for early cancer detection: A landscape view of recent advancements, spotlighting pancreatic and liver cancers

, Authors: Rumiana Tenchov, Aparna Sapra, Janet Sasso, Krittika Ralhan, Anusha Tummala, Norman Azoulay, Qiongqiong Zhou
Version undefined posted 08 February 2024
Posted
Feb 08, 2024
10.26434/chemrxiv-2024-fb9zp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Isolation, Identification, and Characterization of a Serine Protease with Anti-nociceptive Activity from the Gut Bacterium, Faecalibacterium prausnitzii

, Authors: Manasa Ramachandra, Corey Baker, Taylor Alward, Lorena Ucciferri, Josh Innis, Shu-Mei He, Prameet Sheth, Alan Lomax, Avena Ross
Version undefined posted 08 February 2024
Posted
Feb 08, 2024
10.26434/chemrxiv-2024-l0vll
 
Category: Materials Chemistry
,
Working Paper
, Title:

Exploring Optimized Organic Fluorophore Search Through Simple Experimental Data-Driven VAE

, Authors: Chengwei Ju, Yuzhi Xu, Yongrui Luo, Bo Li, Weikang Jiang, Jingyu Zhang, Hanzhi Bai, Zhiqiang Wang, Jiankai Ge, Ruiming Lin, Zehan Mi, Haozhe Zhang, Yifeng Tang, Michael Jones, Xiaotian Li, John Zhang
Version undefined posted 08 February 2024
Posted
Feb 08, 2024
10.26434/chemrxiv-2024-g7fqk-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Understanding the effect of density functional choice and van der Waals treatment on predicting the binding configuration, loading, and stability of amine-grafted metal-organic frameworks

, Authors: Jonathan Owens, Bojun Feng, Jie Liu, David Moore
Version undefined posted 09 February 2024
Posted
Feb 09, 2024
10.26434/chemrxiv-2024-j3pmv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Eliminating imaginary vibrational frequencies in quantum-chemical cluster models of enzymatic active sites

, Authors: Paige Bowling, Saswata Dasgupta, John Herbert
Version undefined posted 09 February 2024
Posted
Feb 09, 2024
10.26434/chemrxiv-2024-fvvms
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Development of a sampling protocol for collecting leaf surface material for multiphase chemistry studies

, Authors: Rachele Ossola, Rose K. Rossell, Mj Riches, Cameron Osburn, Delphine Farmer
Version undefined posted 09 February 2024
Posted
Feb 09, 2024
10.26434/chemrxiv-2024-d01vd
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electrospray ionization tandem mass spectrometry of 4-aryl-3,4-dihydrocoumarins

, Authors: Herbert Dias, William Santos, Luiz Carlos Silva-Filho, Eduardo Crevelin, J. Scott McIndoe, Ricardo Vessecchi, Antônio Crotti
Version undefined posted 09 February 2024
Posted
Feb 09, 2024
10.26434/chemrxiv-2024-l3wwz
 
Category: Energy
,
Working Paper
, Title:

Methane Quantification Performance of the Quantitative Optical Gas Imaging (QOGI) System Using Single-Blind Controlled Release Assessment

, Authors: Chiemezie Ilonze, Jiayang (Lyra) Wang, Arvind Ravikumar, Clay Bell, Daniel Zimmerle
Version undefined posted 09 February 2024
Posted
Feb 09, 2024
10.26434/chemrxiv-2024-m7l0p
 
Category: Analytical Chemistry
,
Working Paper
, Title:

An affordable platform for automated synthesis and electrochemical characterization

, Authors: Sergio Pablo-García, Ángel García, Gun Deniz Akkoc, Malcolm Sim, Yang Cao, Maxine Somers, Chance Hattrick, Naruki Yoshikawa, Dominik Dworschak, Han Hao, Alán Aspuru-Guzik
Version undefined posted 09 February 2024
Posted
Feb 09, 2024
10.26434/chemrxiv-2024-cwnwc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Near-Field Response of Resonant Molecule Coupled With Plasmonic Nanocavity in Atomic Resolution

, Authors: Huijie He, Xueyang Zhen, Shuang Li, Sibing Chen, Xing Chen
Version undefined posted 09 February 2024
Posted
Feb 09, 2024
10.26434/chemrxiv-2024-2dk13
 
Category: Nanoscience
,
Working Paper
, Title:

Elucidating the lithiation process in Fe3–δO4 nanoparticles by correlating magnetic and structural properties

, Authors: Seda Ulusoy, Mikhail Feygenson, Thomas Thersleff, Toni Uusimäki, Mario Valvo, Alejandro Gomez Roca, Josep Nogues, Peter Svedlindh, German Salazar-Alvarez
Version undefined posted 09 February 2024
Posted
Feb 09, 2024
10.26434/chemrxiv-2023-kfp6p-v3
 
Category: Catalysis
,
Working Paper
, Title:

Engineering a molecular electrocatalytic system for energy-efficient ammonia production from wastewater nitrate

, Authors: Dean Miller, Matthew Liu, Kristen Abels, Anna Kogler, Kindle Williams, William Tarpeh
Version undefined posted 09 February 2024
Posted
Feb 09, 2024
10.26434/chemrxiv-2023-1s6n8-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Efficient large-scale exploration of fragment hit progression by exploiting binding-site purification of actives (B-SPA) through combining multi-step array synthesis and HT crystallography.

, Authors: Harold Grosjean, Anthony Aimon, Storm Hassell-Hart, Warren Thompson, Lizbé Koekemoer, James Bennett, Cameron Anderson, Conor Wild, William Bradshaw, Edward A FitzGerald, Tobias Krojer, Anthony Bradley, Oleg Fedorov, Philip C. Biggin, John Spencer, Frank von Delft
Version undefined posted 09 February 2024
Posted
Feb 09, 2024
10.26434/chemrxiv-2023-6m2s0-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective Arbuzov Reaction Enabled by Catalytic Ion-Pair Reorganization

, Authors: Gabriel Lovinger, Marcus Sak, Eric Jacobsen
Version undefined posted 09 February 2024
Posted
Feb 09, 2024
10.26434/chemrxiv-2024-1ph89
 
Category: Polymer Science
,
Working Paper
, Title:

Advancing Dynamic Polymer Mechanochemistry through Molecular Gears

, Authors: Nnamdi Ofodum, Qingkai Qi, Richard Chandradat, Theodore Warfle, Xiaocun Lu
Version undefined posted 09 February 2024
Posted
Feb 09, 2024
10.26434/chemrxiv-2024-qdqwv-v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

An extremely electron poor Au(III) trication bearing acetonitrile ligands

, Authors: Jason Dutton, Lachlan Barwise, Bibidh Dhakal, Keith White
Version undefined posted 09 February 2024
Posted
Feb 09, 2024
10.26434/chemrxiv-2024-6l2q7
 
Category: Organic Chemistry
,
Working Paper
, Title:

Rhodium-Catalyzed Enantio- and Regioselective Allylation of In-doles with gem-Difluorinated Cyclopropanes

, Authors: Hui Yang, Yaxin Zeng, Xiangyu Song, Lin Che, Zhong-Tao Jiang, Ying Xia
Version undefined posted 09 February 2024
Posted
Feb 09, 2024
10.26434/chemrxiv-2024-hzs2b
 
Category: Physical Chemistry
,
Working Paper
, Title:

Partial Density of States Representation for Accurate Deep Neural Network Predictions of X-ray Spectra

, Authors: Clelia Middleton, Basile Curchod, Thomas Penfold
Version undefined posted 09 February 2024
Posted
Feb 09, 2024
10.26434/chemrxiv-2024-bbrgt
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Consistent Construction of Density Matrix from Surface Hopping Trajectories

, Authors: Jiabo Xu, Zhecun Shi, Linjun Wang
Version undefined posted 09 February 2024
Posted
Feb 09, 2024
10.26434/chemrxiv-2024-c0xc0
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Monitoring cancer treatment in live melanoma cells using FLIM

, Authors: Diego Herrera-Ochoa, Iván Bravo, Andrés Garzón Ruiz
Version undefined posted 09 February 2024
Posted
Feb 09, 2024
10.26434/chemrxiv-2024-r2dwh
 
Category: Materials Chemistry
,
Working Paper
, Title:

Interdiffusion-Enhanced Cation Exchange for HgSe and HgCdSe Nanocrystals with Infrared Bandgaps

, Authors: Wonseok Lee, Andrew Smith
Version undefined posted 09 February 2024
Posted
Feb 09, 2024
10.26434/chemrxiv-2024-jx761
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Photochemical Formation and Electronic Structure of an Alkane 𝜎-Complex from Time-Resolved Optical and X-ray Absorption Spectroscopy

, Authors: Raphael Jay, Michael R. Coates, Huan Zhao, Marc-Oliver Winghart, Peng Han, Ru-Pan Wang, Jessica Harich, Ambar Banerjee, Hampus Wikmark, Mattis Fondell, Erik T. J. Nibbering, Michael Odelius, Nils Huse, Philippe Wernet
Version undefined posted 09 February 2024
Posted
Feb 09, 2024
10.26434/chemrxiv-2024-3r7sf
 
Category: Organic Chemistry
,
Working Paper
, Title:

Breaking Cycles: Saponification-Enhanced NMR Fingerprint Matching for the Identification and Stereochemical evaluation of cyclic lipodepsipeptides from natural sources

, Authors: Penthip Muangkaew, Durga Prasad, Vic De roo, Yentl Verleysen, René De Mot, Monica Höfte, Annemieke Madder, Niels Geudens, José Martins
Version undefined posted 09 February 2024
Posted
Feb 09, 2024
10.26434/chemrxiv-2024-thvq5
 
Category: Polymer Science
,
Working Paper
, Title:

Degradation Benefits Polymerization: Photo-Generated Self-Degradable Organo-Catalyst for Higher-Efficiency ATRP and Pure Polymers

, Authors: Yan Luo, Lingpu Jia, Yanghong Xu, Enmin Hu, Meekyung Song, Xiaofeng Zhu, Young Soo Kang, Yun Huang, Long Yang
Version undefined posted 09 February 2024
Posted
Feb 09, 2024
10.26434/chemrxiv-2024-tcxvq
 
Category: Organic Chemistry
,
Working Paper
, Title:

Sulfur(VI) Fluoride Exchange Chemistry in Solid-Phase Synthesis of Compound Arrays: Discovery of Histone Deacetylase Inhibitors

, Authors: Tobias N. Hansen, Daniela Dankova, Michael Bæk, Linda Grlas, Christian Adam Olsen
Version undefined posted 09 February 2024
Posted
Feb 09, 2024
10.26434/chemrxiv-2024-j0wmd
 
Category: Organic Chemistry
,
Working Paper
, Title:

C(sp3)–H sulfinylation of light hydrocarbons with sulfur dioxide via hydrogen atom transfer photocatalysis in flow

, Authors: Dmitrii Nagornîi, Fabian Raymenants, Nikolaos Kaplaneris, Timothy Noel
Version undefined posted 09 February 2024
Posted
Feb 09, 2024
10.26434/chemrxiv-2024-djx7b
 
Category: Organic Chemistry
,
Working Paper
, Title:

Chiral π-Conjugated Double Helical Aminyl Diradical with Triplet Ground State

, Authors: Haoxin Guo, Joshua B. Lovell, Chan Shu, Maren Pink, Martha Morton, Suchada Rajca, Andrzej Rajca
Version undefined posted 09 February 2024
Posted
Feb 09, 2024
10.26434/chemrxiv-2024-lxtq2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Edge Functionalization of Bulk γ-Graphyne Facilitates Mechanical Exfoliation and Modulates the Mode of Sheet Stacking

, Authors: Claire Bolding, Tejaswini Haraniya, Grace Parker, William Martin, Victor Desyatkin, Logan Heck, Konstantin Bukhryakov, Valentin Rodionov
Version undefined posted 09 February 2024
Posted
Feb 09, 2024
10.26434/chemrxiv-2024-spb55
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Alkene-Coordinated Palladium(0) Cross-Coupling Precatalysts: Comparing Oxidative Addition and Catalytic Reactivity for Dimethyl Fumarate and Maleic Anhydride Stabilizing Ligands

, Authors: Gilian Thomas, Jared Litman, Binh Dang Ho, Jingjun Huang, Kalina Blonska, Nathan Schley, David Leitch
Version undefined posted 09 February 2024
Posted
Feb 09, 2024
10.26434/chemrxiv-2024-g4vxk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Double Hydrogen Atom Transfer Strategy for Catalytic Acceptorless Dehydrogenation of Cycloalkanes

, Authors: Rahul Jagtap, Yuki Nishioka, Stephen Geddis, Yu Irie, Fuki Masaaki, Yasuhiro Kobori, Rintaro Adachi, Akira Yamakata, Harunobu Mitsunuma, Motomu Kanai
Version undefined posted 09 February 2024
Posted
Feb 09, 2024
10.26434/chemrxiv-2024-s5n5v
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Uncovering the Impact of Spectroscopic Data Reduction Techniques on the Process Control Mode Pattern Recognition: The Case of Industrial Penicillin Production

, Authors: vishakha vishakha, Josef Jancar
Version undefined posted 09 February 2024
Posted
Feb 09, 2024
10.26434/chemrxiv-2024-c1b8w
 
Category: Organic Chemistry
,
Working Paper
, Title:

Conversion of Alkyl Azides to Diazo Compounds and the Azide-Site Selectivity: One-Pot Phosphine-Mediated Transient Protection of Azido Groups and Deprotective Transformation to Diazo Groups

, Authors: Hiroki Tanimoto, Ryo Adachi, Kodai Tanisawa, Takenori Tomohiro
Version undefined posted 09 February 2024
Posted
Feb 09, 2024
10.26434/chemrxiv-2024-37p57
 
Category: Organic Chemistry
,
Working Paper
, Title:

Deconvoluting Low Yield from Weak Potency in Direct-to-Biology Workflows with Machine Learning

, Authors: William McCorkindale, Mihajlo Filep, Nir London, Alpha A. Lee, Emma King-Smith
Version undefined posted 09 February 2024
Posted
Feb 09, 2024
10.26434/chemrxiv-2023-b8wmh-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

The Purported Synthesis of "Holey Graphyne" Fails Replication

, Authors: Victor Desyatkin, Claire Bolding, Valentin Rodionov
Version undefined posted 09 February 2024
Posted
Feb 09, 2024
10.26434/chemrxiv-2024-k6fhf
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

En Route to a Molecular Terminal Tin Oxide

, Authors: Leon Kreßner, Daniel Duvinage, Pim Puylaert, Nico Graw, Regine Herbst-Irmer, Dietmar Stalke, Oliver P. E. Townrow, Malte Fischer
Version undefined posted 12 February 2024
Posted
Feb 12, 2024
10.26434/chemrxiv-2024-xlst1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Pyrophosphonate Covalent Organic Frameworks

, Authors: Xu Ke, Robert Oestreich, Takin Haj Hassani Sohi, Mailis Lounasvuori, Jean Ruthes, Yunus Zorlu, Philipp Seiffert, Till Strothmann, Patrik Tholen, Markus Suta, Volker Presser, Tristan Petit, Christoph Janiak, Jens Beckmann, Jörn Schmedt auf der Günne, Gündoğ Yücesan
Version undefined posted 12 February 2024
Posted
Feb 12, 2024
10.26434/chemrxiv-2024-jfg84
 
Category: Organic Chemistry
,
Working Paper
, Title:

Structure-Reactivity relationship of olefins as Electrophiles and Nucleophiles: Factors Influencing

, Authors: Jeetendra Panda, Jigyansa Sahoo, Gokarneswar Sahoo
Version undefined posted 12 February 2024
Posted
Feb 12, 2024
10.26434/chemrxiv-2024-tknr6
 
Category: Catalysis
,
Working Paper
, Title:

Efforts towards Michael addition of isobutyraldehyde to β-methyl-β-nitrostyrenes

, Authors: Jigyansa Sahoo, Gokarneswar Sahoo
Version undefined posted 12 February 2024
Posted
Feb 12, 2024
10.26434/chemrxiv-2024-m0tj1
 
Category: Catalysis
,
Working Paper
, Title:

Stereo-electronic effect of partial charge over oxygen atom in prolinol ether catalysts in Michael addition reactions of Propanal to β-Nitrostyrenes

, Authors: Jigyansa Sahoo, Gokarneswar Sahoo
Version undefined posted 12 February 2024
Posted
Feb 12, 2024
10.26434/chemrxiv-2024-69xsz
 
Category: Catalysis
,
Working Paper
, Title:

Modulation of peripheral functional groups for the enhancement of electrochemical HER activity in bimetallic Ni-containing triply-fused porphyrins

, Authors: Arijit Singha Hazari, Shubhadeep Chandra, Patrick Becker, Hang Liu, Elias Klemm, Johannes Kästner, Biprajit Sarkar
Version undefined posted 12 February 2024
Posted
Feb 12, 2024
10.26434/chemrxiv-2024-6vrvq
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Metal-organic polyhedron from flexible tetrakis(thiobenzyl-carboxylate)-Tetrathiafulvalene

, Authors: Yohan Cheret, Narcis Avarvari, Nicolas Zigon
Version undefined posted 12 February 2024
Posted
Feb 12, 2024
10.26434/chemrxiv-2023-5tlfk-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Investigating the Reliability and Interpretability of Machine Learning Frameworks for Chemical Retrosynthesis

, Authors: Friedrich Hastedt, Rowan M. Bailey, Klaus Hellgardt, Sophia N. Yaliraki, Ehecatl Antonio del Rio Chanona, Dongda Zhang
Version undefined posted 12 February 2024
Posted
Feb 12, 2024
10.26434/chemrxiv-2024-qdgnv-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accurate Electronic and Optical Properties of Organic Doublet Radicals Using Machine Learned Range-Separated Functionals

, Authors: Cheng-Wei Ju, Yili Shen, Ethan French, Jun Yi, Hongshan Bi, Aaron Tian, Zhou Lin
Version undefined posted 12 February 2024
Posted
Feb 12, 2024
10.26434/chemrxiv-2023-zdh13-v5
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Insights into the Main Protease of SARS-CoV-2: Thermodynamic Analysis, Structural Characterization, and the Impact of Inhibitors

, Authors: Jamie Butalewicz, Sarah Sipe, Kyle Juetten, Virginia James, Thomas Meek, Jennifer Brodbelt
Version undefined posted 12 February 2024
Posted
Feb 12, 2024
10.26434/chemrxiv-2023-lgv9f-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Click3D: A whole-organ 3D imaging method utilizing tissue clearing-compatible click reaction

, Authors: Iori Tamura, Daichi M. Sakamoto, Bo Yi, Yutaro Saito, Naoki Yamada, Jumpei Morimoto, Yoichi Takakusagi, Masafumi Kuroda, Shimpei I. Kubota, Hiroshi Harada, Kazuki Tainaka, Shinsuke Sando
Version undefined posted 12 February 2024
Posted
Feb 12, 2024
10.26434/chemrxiv-2024-sdjss
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Elucidating Nonradiative Decay in Deep Near-Infrared Lumiphores: Leveraging New Design Principles to Develop a Telecom Band Organic Dye Laser

, Authors: Lauren McNamara, Christopher Melnychuk, Jan-Niklas Boyn, Sophie Anferov, David Mazziotti, Richard Schaller, John Anderson
Version undefined posted 12 February 2024
Posted
Feb 12, 2024
10.26434/chemrxiv-2024-37cnx
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Influence of chemical modifications of the crystallophore on protein nucleating properties and supramolecular interactions network.

, Authors: Amandine Roux, Zaynab Alsalman, Tao Jiang, Jean-Christophe Mulatier, Delphine Pitrat, Elise Dumont, François Riobé, Natacha Gillet, Eric Girard, Olivier Maury
Version undefined posted 12 February 2024
Posted
Feb 12, 2024
10.26434/chemrxiv-2024-stdjf
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Uptake of Tire-Derived Compounds in Leafy Vegetables and Implications for Human Dietary Exposure

, Authors: Anya Sherman, Luzian Elijah Hämmerle, Evyatar Ben Mordechay, Benny Chefetz, Thorsten Hüffer, Thilo Hofmann
Version undefined posted 12 February 2024
Posted
Feb 12, 2024
10.26434/chemrxiv-2024-wqwcg
 
Category: Materials Science
,
Working Paper
, Title:

Silk Composite-based Multifunctional Pellets for Controlled Drug Release toward Advanced Wound Care

, Authors: Sushma Indrakumar, Sriram Gugulothu, Akshat Joshi, Tapan Dash, Vivek Mishra, Bharat Tandon, Kaushik Chatterjee
Version undefined posted 12 February 2024
Posted
Feb 12, 2024
10.26434/chemrxiv-2024-wdm73
 
Category: Organometallic Chemistry
,
Review
, Title:

Synthesis and Medicinal Applications of N-Heterocyclic Carbene Complexes Based on Caffeine and Other Xanthines

, Authors: Ana Petronilho, Giulia Francescato, Maria Ines Leitao, Giulia Orsini
Version undefined posted 12 February 2024
Posted
Feb 12, 2024
10.26434/chemrxiv-2024-1f3st
 
Category: Materials Chemistry
,
Working Paper
, Title:

Appending polyamines on MOFs as an efficient strategy for selective removal of H2S under humid conditions

, Authors: Guillaume Esser, Robin Crits, Gabriella Barozzino-Consiglio, Yaroslav Filinchuk, Sophie Hermans, Timothy Steenhaut
Version undefined posted 12 February 2024
Posted
Feb 12, 2024
10.26434/chemrxiv-2024-hd8t4
 
Category: Energy
,
Working Paper
, Title:

Developing Measurement-Informed Methane Emissions Inventory Estimates at Midstream Compressor Stations

, Authors: Arvind Ravikumar, Zhongju (Hugh) Li, Shuting (Lydia) Yang, Mackenzie Smith
Version undefined posted 12 February 2024
Posted
Feb 12, 2024
10.26434/chemrxiv-2024-8jmtn
 
Category: Materials Science
,
Working Paper
, Title:

Investigating capacity fade mechanisms in Mg-MgClx batteries

, Authors: Steven H. Stradley, John-Paul Jones, Ratnakumar V. Bugga, Kimberly See
Version undefined posted 12 February 2024
Posted
Feb 12, 2024
10.26434/chemrxiv-2024-c0qmt
 
Category: Catalysis
,
Working Paper
, Title:

Exploring Iron Oxide Catalysts for Acetone Hydrodeoxygenation: Making use of Earth-Abundant Resources

, Authors: Pedro Nunes, Guilherme Strapasson, Gabriel Báfero, Daniela Zanchet
Version undefined posted 12 February 2024
Posted
Feb 12, 2024
10.26434/chemrxiv-2024-7cbsd
 
Category: Catalysis
,
Review
, Title:

Advanced nanomaterials for Organic Compounds detection and Oxidation by Electrochemical methods with the Aid of Active Catalysts

, Authors: Mamadou Kalan DIALLO
Version undefined posted 12 February 2024
Posted
Feb 12, 2024
10.26434/chemrxiv-2024-c9xq2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Selection of DNA-encoded Chemical Libraries for Compounds that can Induce Protein Ubiquitination

, Authors: Cen Huang, Xingyuan Liu, Xinyuan Wu, Ling Meng, Xiaojie Lu, Xiaoyu Li
Version undefined posted 12 February 2024
Posted
Feb 12, 2024
10.26434/chemrxiv-2024-rmgtv
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The Third CACHE Challenge – Finding Ligands Targeting the Macrodomain of SARS-CoV-2 NSP3 Using AI-inspired and Knowledge-Based Approaches.

, Authors: Suneel Kumar B.V.S, Ophélie Rostaing, Mihai Burai-Patrascu, Matej Janezic, Antoine Moitessier, Joshua Pottel, Nicolas Moitessier
Version undefined posted 12 February 2024
Posted
Feb 12, 2024
10.26434/chemrxiv-2024-rw78s
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Kinetic barrier networks reveal rate limitations in ion selective membranes

, Authors: Ryan Kingsbury, Michael Baird, Junwei Zhang, Hetal Patel, Miranda Baran, Brett Helms, Eric Hoek
Version undefined posted 12 February 2024
Posted
Feb 12, 2024
10.26434/chemrxiv-2024-xxxbp-v4
 
Category: Catalysis
,
Working Paper
, Title:

From Humorous Post to Detailed Quantum-Chemical Study: Isocyanate Synthesis Revisited

, Authors: Oleg B. Beletsan, Igor Gordiy, Sergey S. Lunkov, Mikhail A. Kalinin, Larisa E. Alkhimova, Egor A. Nosach, Egor A. Ilin, Alexandr V. Bespalov, Olgert L. Dallakyan, Aleksandr A. Chamkin, Ilya V. Prolomov, Radion A. Zaripov, Andrey A. Pershin, Bogdan O. Protsenko, Yury V. Rusalev, Ruslan A. Oganov, Diana K. Kovaleva, Vladimir A. Mironov, Victor V. Dotsenko, Alexandr M. Genaev, Dmitry I. Sharapa, Denis Tikhonov
Version undefined posted 12 February 2024
Posted
Feb 12, 2024
10.26434/chemrxiv-2023-02n4r-v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Formation of TEMPO Adducts with Hydrogen Atom Transfer: A New Pathway to Versatile Hydrofunctionalizations of Olefins

, Authors: Chengbo Yao, Muinat Ajoke Aliyu, Jack R. Norton
Version undefined posted 12 February 2024
Posted
Feb 12, 2024
10.26434/chemrxiv-2024-kls54
 
Category: Organic Chemistry
,
Working Paper
, Title:

Triple Nucleophilic Head-to-Tail Cascade Polycyclization of Diazodienals via Combination Catalysis: Direct Access to Cyclopentane Fused Aza-Polycycles with Six-Contiguous Stereocenters

, Authors: Haribabu Chennamsetti, Kuldeep Singh Rathore, Saikat Chatterjee, Pratap Kumar Mandal, Sreenivas Katukojvala
Version undefined posted 12 February 2024
Posted
Feb 12, 2024
10.26434/chemrxiv-2024-h25d9
 
Category: Organic Chemistry
,
Working Paper
, Title:

Direct Synthesis of Silylcyclopentene under Ball Milling Conditions

, Authors: Pan Gao, Yichen Li, Duo Zhang, Guodong Zhang, Liuzhou Gao, Feng Chen
Version undefined posted 12 February 2024
Posted
Feb 12, 2024
10.26434/chemrxiv-2024-k4ndr
 
Category: Materials Chemistry
,
Working Paper
, Title:

High-pressure phases of boron pnictides BX (X = As, Sb, Bi) with quartz topology from first principles

, Authors: Vladimir L. Solozhenko, Samir F. Matar
Version undefined posted 12 February 2024
Posted
Feb 12, 2024
10.26434/chemrxiv-2024-r8cnb
 
Category: Organic Chemistry
,
Working Paper
, Title:

Decoupling strategy-enabled radical generality via an asymmetric SH2 path

, Authors: Li-Wen Fan, Jun-Bin Tang, Li-Lei Wang, Ji-Ren Liu, Zhong-Liang Li, Yu-Shuai Zhang, Dai-Lei Yuan, Li Qin, Cheng Luan, Qiang-Shuai Gu, Xin Hong, Zhe Dong, Xin-Yuan Liu
Version undefined posted 12 February 2024
Posted
Feb 12, 2024
10.26434/chemrxiv-2024-3n41t
 
Category: Materials Science
,
Working Paper
, Title:

Enhancing the Performance of Natural Fiber Hybrid Green Composites through Coupling Agent modification

, Authors: MD. ISLAM
Version undefined posted 12 February 2024
Posted
Feb 12, 2024
10.26434/chemrxiv-2024-thhvq
 
Category: Materials Science
,
Working Paper
, Title:

Na vs Li Metal Anodes For Batteries: Unraveling Thermodynamic and Electronic Origins of Voids and Developing Descriptors for Artificial Surface Coatings

, Authors: Victor Venturi, Rodrigo Freitas, Iwnetim Abate
Version undefined posted 13 February 2024
Posted
Feb 13, 2024
10.26434/chemrxiv-2024-x4srd
 
Category: Energy
,
Working Paper
, Title:

Plasma-activated tight and uniform grown of metal-organic frame-work on carbon cloth for stable Li metal anode

, Authors: Zilong Zhuang, Xinqiang Rao, Fuming Zhang, Vijaykumar Jadhav, Daniel Tan
Version undefined posted 13 February 2024
Posted
Feb 13, 2024
10.26434/chemrxiv-2024-t0h0z
 
Category: Organic Chemistry
,
Working Paper
, Title:

Double winding vine-shaped biphenyl with molecular asymmetry. Synthesis, structure, and properties

, Authors: Atsunori Mori, Aruto Maruka, Kohei Tabuchi, Kentaro Okano, Masaki Horie
Version undefined posted 13 February 2024
Posted
Feb 13, 2024
10.26434/chemrxiv-2023-sd146-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Well-Defined Ti Surface Sites in Ziegler-Natta Pre-Catalysts from 47/49Ti Solid-State Nuclear Magnetic Resonance Spectroscopy

, Authors: Alexander Yakimov, Christoph Kaul, Yuya Kakiuchi, Sebastian Sabisch, Felipe Morais Bolner, Jean Raynaud, Vincent Monteil, Pierrick Berruyer, Christophe Copéret
Version undefined posted 13 February 2024
Posted
Feb 13, 2024
10.26434/chemrxiv-2023-2hmzj-v4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Doxorubicin-Polysorbate 80 Conjugates: Targeting Effective and Sustained Delivery to the Brain

, Authors: Ram Prasad Sekar, Sruthi Sudheendran Leena, Ani Deepthi, Resmi A.N., Jayasree S Ramapurath, Jayakrishnan Athipettah
Version undefined posted 13 February 2024
Posted
Feb 13, 2024
10.26434/chemrxiv-2024-gspzt
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Does one need to polish electrodes in an eight pattern? Automation provides the answer.

, Authors: Naruki Yoshikawa, Gun Deniz Akkoc, Sergio Pablo-García, Yang Cao, Han Hao, Alán Aspuru-Guzik
Version undefined posted 13 February 2024
Posted
Feb 13, 2024
10.26434/chemrxiv-2024-ttxnr
 
Category: Materials Chemistry
,
Working Paper
, Title:

pH Stimuli Responsive Dextran Gated Mesoporous Silica as a Viable Delivery Vehicle

, Authors: Yusuf Olatunji WAIDI
Version undefined posted 13 February 2024
Posted
Feb 13, 2024
10.26434/chemrxiv-2024-7z779
 
Category: Polymer Science
,
Working Paper
, Title:

Enzymatic Synthesis of Furan-Based Copolymers: Material Characterization and Potential for Biomedical Applications

, Authors: Martyna Sokołowska, Moein Zarei, Miroslawa El Fray
Version undefined posted 13 February 2024
Posted
Feb 13, 2024
10.26434/chemrxiv-2023-0095d-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Novel far-red fluorescent 1,4-dihydropyridines for L-type calcium channel imaging

, Authors: Carlotta Borgarelli, Yvonne E. Klingl, Abril Escamilla-Ayala, Rita M.L. La Rovere, Katarina Stoklund Dittlau, Geert Bultynck, Maurilio Sampaolesi, Matthias Schoenberger, Sebastian Munck, Ludo Van Den Bosch, Wim M. De Borggraeve, Ermal Ismalaj
Version undefined posted 13 February 2024
Posted
Feb 13, 2024
10.26434/chemrxiv-2023-5z0lq-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Modular Synthesis of Templated Bimetallic Sites in Metal–Organic Framework Pores

, Authors: Jackson Geary, Jonathan P. Aalto, Dianne J. Xiao
Version undefined posted 13 February 2024
Posted
Feb 13, 2024
10.26434/chemrxiv-2023-njhwz-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Boron, Nitrogen, and Oxygen Doped π-Extended Helical Pure Blue Multiresonant Ther-mally Activated Delayed Fluorescent Emitter for Organic Light Emitting Diodes That Shows Fast kRISC Without the Use of Heavy Atoms

, Authors: Rangani Wathsala Weerasinghe, Subeesh Madayanad Suresh, David Hall, Tomas Matulaitis, Alexandra Slawin, Stuart Warriner, Yi-Ting Lee, Chin-Yiu Chan, Youichi Tsuchiya, Eli Zysman-Colman, Chihaya Adachi
Version undefined posted 13 February 2024
Posted
Feb 13, 2024
10.26434/chemrxiv-2024-4qrvg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Parallel Minisci Reaction of gem-Difluorocycloalkyl Building Blocks

, Authors: Serhii Holovach, Illia Poroshyn, Kostiantyn Melnykov, Oleksandr Liashuk, Olena Pariiska, Sergey Kolotilov, Oleksandr Rozhenko, Dmytro Volochnyuk, Oleksandr Grygorenko
Version undefined posted 13 February 2024
Posted
Feb 13, 2024
10.26434/chemrxiv-2024-3frm9
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Preparation of Tunable Multicolor Persistent Room Temperature Phosphorescence Materials by Doping Cellulose Nanocrystals with Aromatic Carboxylic Acids

, Authors: Xiaoping Lei, Jun Wang, Feng Jin, Man Liu, Qing Zhou
Version undefined posted 13 February 2024
Posted
Feb 13, 2024
10.26434/chemrxiv-2024-rqf3x
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Amplification in the Uncertainty of the Yield and Recovery for a Steady-State Mineral Separator calculated using the Two-Product Formula

, Authors: Simon Iveson, Kevin Galvin
Version undefined posted 13 February 2024
Posted
Feb 13, 2024
10.26434/chemrxiv-2023-n9jqb-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Modular Synthesis of Cyclic β-Difluoroamines

, Authors: Natalie Charlesworth, Mark Graham, Stephen Argent, Oleksandr Datsenko, Pavel Mykhailiuk, Ross Denton
Version undefined posted 13 February 2024
Posted
Feb 13, 2024
10.26434/chemrxiv-2024-fv9g5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

CageCavityCalc (C3): A computational tool for calculating and visualizing cavities in Molecular Cages

, Authors: Vicente Martí-Centelles, Tomasz Krzysztof Piskorz, Fernanda Duarte
Version undefined posted 13 February 2024
Posted
Feb 13, 2024
10.26434/chemrxiv-2024-fmlx0
 
Category: Organic Chemistry
,
Working Paper
, Title:

Desymmetrization of Diboron (4) by a Trifluorination B-Masking Strategy: Practical Synthesis of Unsymmetrical Diboron Species

, Authors: Nadim Eghbarieh, Ahmad Masarwa
Version undefined posted 13 February 2024
Posted
Feb 13, 2024
10.26434/chemrxiv-2024-v93zf
 
Category: Catalysis
,
Working Paper
, Title:

Ru(II)-catalyzed C7 trifluoromethylthiolation and thioaryla-tion of indolines using bench-stable reagents

, Authors: Sumit -, Devesh Chandra, Upendra Sharma
Version undefined posted 13 February 2024
Posted
Feb 13, 2024
10.26434/chemrxiv-2024-j8wwg
 
Category: Physical Chemistry
,
Working Paper
, Title:

Unraveling oxidation and spin states of single Fe based meso-macroporous silica catalyst in Fenton like reaction by magnetic measurements

, Authors: Christine Bellouard, Sanghoon Kim, Jaafar Ghanbaja, Robert Wojcieszak, Nadia Canilho, Andreea Pasc
Version undefined posted 13 February 2024
Posted
Feb 13, 2024
10.26434/chemrxiv-2024-rv1cb
 
Category: Materials Chemistry
,
Review
, Title:

Toward GHz-Photodetection with Transition Metal Dichalcogenides

, Authors: Fabian Strauss, Zhouxiaosong Zeng, Kai Braun, Marcus Scheele
Version undefined posted 13 February 2024
Posted
Feb 13, 2024
10.26434/chemrxiv-2024-d352b
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Unlocking the Antiviral Arsenal: Multiparametric Optimization of Small-Molecule Inhibitors against RSV and hCoV-229E

, Authors: Christina Karhan, Svenja Mareike Sake, Antonia Patricia Gunesch, Christina Grethe, Benedikt Hellwinkel, Alexander Felix Kiefer, Uladzislau Hapko, Andreas Martin Kany, Thomas Pietschmann, Anna Katharina Herta Hirsch
Version undefined posted 13 February 2024
Posted
Feb 13, 2024
10.26434/chemrxiv-2024-0754c
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

LigandDiff: 3D Transition Metal Complex Generation with Diffusion Models

, Authors: Hongni Jin, Kenneth M. Merz, Jr
Version undefined posted 13 February 2024
Posted
Feb 13, 2024
10.26434/chemrxiv-2024-n7j2r
 
Category: Organic Chemistry
,
Working Paper
, Title:

Pinwheel-like Curved Aromatics from the Cyclotrimerization of Strained Alkyne Cycloparaphenylenes

, Authors: Julia Fehr, Tara Clayton, Tavis Price, Lev Zakharov, Ramesh Jasti
Version undefined posted 13 February 2024
Posted
Feb 13, 2024
10.26434/chemrxiv-2024-lljcg
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Click-ready Iridium(III) complexes as versatile bioimaging probes for bioorthogonal metabolic labeling

, Authors: Vincent Rigolot, Clémence Simon, Aude Bouchet, Veronica Di Battista, Dmitry Karpov, Boris Vauzeilles, Michel Sliwa, Sylvain Bohic, Christophe Biot, CEDRIC LION
Version undefined posted 13 February 2024
Posted
Feb 13, 2024
10.26434/chemrxiv-2024-2k0jt
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Rare-Earth Acetates as Alternative Precursors for Rare-Earth Cluster-Based Metal–Organic Frameworks

, Authors: Micaela Richezzi, P. Rafael Donnarumma, Christopher Copeman, Ashlee J. Howarth
Version undefined posted 13 February 2024
Posted
Feb 13, 2024
10.26434/chemrxiv-2024-z6hsj
 
Category: Materials Chemistry
,
Working Paper
, Title:

Molecular driving forces for water adsorption in MOF-808: A comparative analysis with UiO-66

, Authors: Hilliary O. Frank, Francesco Paesani
Version undefined posted 13 February 2024
Posted
Feb 13, 2024
10.26434/chemrxiv-2023-x5vsg-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Substituted Triazole-Pyrazole Hybrids using Triazenopyrazoles Precursors

, Authors: Simone Graessle, Laura Holzhauer, Nicolai Wippert, olaf Fuhr, Martin Nieger, Nicole Jung, Stefan Bräse
Version undefined posted 14 February 2024
Posted
Feb 14, 2024
10.26434/chemrxiv-2024-4j0rx
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Can we achieve atmospheric chemical environments in the laboratory? An integrated model-measurement approach to chamber SOA studies

, Authors: Hannah Kenagy, Colette Heald, Nadia Tahsini, Matthew Goss, Jesse Kroll
Version undefined posted 14 February 2024
Posted
Feb 14, 2024
10.26434/chemrxiv-2024-82644
 
Category: Organic Chemistry
,
Working Paper
, Title:

Efficient Capture and Release of the Rare-Earth Element Neodymium in Aqueous Solution by Recyclable Covalent Organic Frameworks

, Authors: Puranjan Chatterjee, Alexander Volkov, Jiashan Mi, Minghui Niu, Simin Sun, Aaron J. Rossini, Levi M. Stanley, Wenyu Huang
Version undefined posted 14 February 2024
Posted
Feb 14, 2024
10.26434/chemrxiv-2024-w6vc4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of 1,3-disubstituted bicyclo-[1.1.1]-pentane (BCP) salts: arylsulfonium, arylpyridinium and arylammonium isosteres

, Authors: Harvey Monroe, Mark Elsegood, Simon Teat, Gareth Pritchard, Marc Kimber
Version undefined posted 14 February 2024
Posted
Feb 14, 2024
10.26434/chemrxiv-2023-48v11-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Rapid synthesis of cationic cellulose with high degree of substitution values over 1.0 in aqueous pyrrolidinium hydroxide solutions

, Authors: Yutaro Hayashi, Mariya Usami, Elisabeth R. D. Ito, Yuko Takeoka, Masahiro Rikukawa, Masahiro Yoshizawa-Fujita
Version undefined posted 14 February 2024
Posted
Feb 14, 2024
10.26434/chemrxiv-2024-pdtfq
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis of Cephanolide A and Harringtonolide: A Unified Strategy Connecting Benzenoid and Troponoid Cephalotaxus Diterpenoids

, Authors: Zi-An Zhang, Xu-cheng Gan, Guang Tian, Xiao-Yu Shi, Chuanguang Qin, Jie Wang
Version undefined posted 14 February 2024
Posted
Feb 14, 2024
10.26434/chemrxiv-2024-rp8s5
 
Category: Organic Chemistry
,
Working Paper
, Title:

N-Heterocyclic carbene-catalyzed silicon-free sulfur fluoride exchange reactions of sulfonimidoyl fluorides

, Authors: Muze Lin, Yu Xie, Shuangjun Li, Zhihua Cai, Lin He, Guangfen Du
Version undefined posted 14 February 2024
Posted
Feb 14, 2024
10.26434/chemrxiv-2024-v9lhr
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Structure Characterization of a Disordered Peptide Using In-Droplet Hydrogen Deuterium Exchange Mass Spectrometry and Molecular Dynamics

, Authors: Mohammad Rahman, Mst Nigar Sultana, Daud Sharif, Sultan Mahmud, Peng Li, Justin Legleiter, Blake Mertz, Stephen Valentine
Version undefined posted 14 February 2024
Posted
Feb 14, 2024
10.26434/chemrxiv-2023-p8220-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery and Characterization of Pyridoxal 5’-Phosphate-Dependent Cycloleucine Synthases

, Authors: Abner N. D. Abad, Kaushik Seshadri, Masao Ohashi, David A. Delgadillo, Lygia S. de Moraes, Kyle K. Nagasawa, Mengting Liu, Samuel Johnson, Hosea M. Nelson, Yi Tang
Version undefined posted 14 February 2024
Posted
Feb 14, 2024
10.26434/chemrxiv-2024-vbxz9
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Simple Method for Floating Graphene Oxide Films Facilitates Nanoscale Investigations of Ion and Water Adsorption

, Authors: Raju R. Kumal, Amanda J. Carr, Ahmet Uysal
Version undefined posted 14 February 2024
Posted
Feb 14, 2024
10.26434/chemrxiv-2022-1csxr-v2
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Making sense of chaos: uncovering the mechanisms of conformational entropy

, Authors: Stephanie Wankowicz, James Fraser
Version undefined posted 14 February 2024
Posted
Feb 14, 2024
10.26434/chemrxiv-2023-9b5k7-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Working with benchmark datasets in the Cuby framework

, Authors: Jan Řezáč, Outi Vilhelmiina Kontkanen, Martin Nováček
Version undefined posted 14 February 2024
Posted
Feb 14, 2024
10.26434/chemrxiv-2024-11drs
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

First Principles Study on the Structural and Magnetic Properties of Low-Index Cu2O and CuO Surfaces

, Authors: Stefanie E. Bogenrieder, Julian Beßner, Albert K. Engstfeld, Timo Jacob
Version undefined posted 14 February 2024
Posted
Feb 14, 2024
10.26434/chemrxiv-2024-29pkw
 
Category: Catalysis
,
Working Paper
, Title:

Mechanistic Investigation Into Copper(I) Hydride Catalyzed Formic Acid Dehydrogenation

, Authors: Roel L. M. Bienenmann, Anne Olarte Loyo, Martin Lutz, Daniel L. J. Broere
Version undefined posted 14 February 2024
Posted
Feb 14, 2024
10.26434/chemrxiv-2024-cg4fk
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Spin State Modulation and Kinetic Control of Thermal Contraction in a [Fe2Co2] Discrete Prussian Blue Analogue

, Authors: Jyoti Yadav, Sanjit Konar
Version undefined posted 14 February 2024
Posted
Feb 14, 2024
10.26434/chemrxiv-2024-2sbm1
 
Category: Organic Chemistry
,
Working Paper
, Title:

a-Amination of Carbonyl Compounds Using Ammonia Under Oxidative Conditions

, Authors: Christopher Mairhofer, Katharina Röser, Mario Waser
Version undefined posted 14 February 2024
Posted
Feb 14, 2024
10.26434/chemrxiv-2024-sn9nd
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Teaching the Cummins Complex Heterodimerization: Formation of Unorthodox Heteroleptic X3MoMoY3 Dimers with Ultralong Metal-Metal Triple Bonds

, Authors: Daniel Rütter, Nils Nöthling, Markus Leutzsch, Alois Fürstner
Version undefined posted 14 February 2024
Posted
Feb 14, 2024
10.26434/chemrxiv-2024-00cnb
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Validation of an LC-HRMS-based untargeted metabolomics analytical platform for a long-term clinical metabolomics study

, Authors: Sietske Grijseels, Terje Vasskog, Pia Johansson Heinsvig, Torbjørn Myhre, terkel hansen, Marie Mardal
Version undefined posted 14 February 2024
Posted
Feb 14, 2024
10.26434/chemrxiv-2024-lffnn
 
Category: Catalysis
,
Working Paper
, Title:

Cooperative catalysis in a crystalline framework with templated acid–base sites

, Authors: Devin Rollins, Jackson Geary, Kamaya Ronning, Kathleen Snook, Dianne Xiao
Version undefined posted 14 February 2024
Posted
Feb 14, 2024
10.26434/chemrxiv-2024-xnzfm
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Theoretical and experimental insights into the spatial distribution of functional groups in multivariate flexible metal-organic framework JUK-8(Br)(NO2)

, Authors: Kornel Roztocki, Monika Szufla, Filip Formalik, Volodymyr Bon, Anna Krawczuk, Piotr Paluch, Marta K. Dudek, Stefan Kaskel, Dariusz Matoga
Version undefined posted 14 February 2024
Posted
Feb 14, 2024
10.26434/chemrxiv-2024-274k4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery and development of macrocyclic peptide modulators of the cannabinoid 2 receptor

, Authors: Natasa Tomasevic, Fabiola Susanna Emser, Jasmin Gattringer, Simon Hasinger, Roland Hellinger, Peter Keov, Manuel Felkl, Jürg Gertsch, Christian Becker, Christian Werner Gruber
Version undefined posted 14 February 2024
Posted
Feb 14, 2024
10.26434/chemrxiv-2024-15qkc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Spin-Order Effects of Single-Atom Catalyst on Electrocatalytic Oxygen Reduction

, Authors: Yi-jie Chen, Jun Wen, Zhi-rui Luo, Fu-li Sun, Wen-xian Chen, Gui-lin Zhuang
Version undefined posted 14 February 2024
Posted
Feb 14, 2024
10.26434/chemrxiv-2024-nfpmt
 
Category: Organic Chemistry
,
Working Paper
, Title:

Halocyclization of alkynoic thioester and oxidative aromatization in one-pot

, Authors: Miari Kurihara, Hiroki Shigehisa
Version undefined posted 14 February 2024
Posted
Feb 14, 2024
10.26434/chemrxiv-2024-l53kk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photocatalytic Late-stage Functionalization of Dehydroalanine-derived Peptides in Batch and Flow

, Authors: Nikolaos Kaplaneris, Merve Akdeniz, Méritxell Fillols, Francesca Arrighi, Fabian Raymenants, Gana Sanil, Daniel Gryko, Timothy Noel
Version undefined posted 14 February 2024
Posted
Feb 14, 2024
10.26434/chemrxiv-2024-6fgqv
 
Category: Materials Science
,
Working Paper
, Title:

GREEN SYNTHESIS OF ZINC OXIDE NANOPARTICLES USING ALOE VERA: A STUDY ON OPTICAL PROPERTIES AND PHOTOCATALYTIC ACTIVITY

, Authors: Sanju Singh, Bhawana Jain
Version undefined posted 14 February 2024
Posted
Feb 14, 2024
10.26434/chemrxiv-2024-83hjj
 
Category: Analytical Chemistry
,
Working Paper
, Title:

ADSORPTION OF ACID BROWN-340 ON SILICA BASED ADSORBENT

, Authors: Salman Khan
Version undefined posted 14 February 2024
Posted
Feb 14, 2024
10.26434/chemrxiv-2024-7dt0s
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Optimized Trifluoromethylation and OH Radical Labeling with Radiolysis Provide Two Fold Enhancement in the Resolution of Hydroxyl Radical Protein Footprinting

, Authors: Rohit Jain, Erik R. Farquhar, Nanak S. Dhillon, Nayeon Jeon, Mark R. Chance, Janna Kiselar
Version undefined posted 14 February 2024
Posted
Feb 14, 2024
10.26434/chemrxiv-2024-7hkz8
 
Category: Catalysis
,
Working Paper
, Title:

Biocatalytic Ether Lipid Synthesis by an Archaeal Glycerolprenylase

, Authors: Felix Kaspar, Lea Eilert, Sophie Staar, Sangwar Wadtey Oung, Mario Wolter, Charity S. G. Ganskow, Sebastian Kemper, Philipp Klahn, Christoph R. Jacob, Wulf Blankenfeldt, Anett Schallmey
Version undefined posted 14 February 2024
Posted
Feb 14, 2024
10.26434/chemrxiv-2024-2lmv8-v2
 
Category: Catalysis
,
Working Paper
, Title:

Molecular Field Analysis in Half-Titanocene Complexes: Computational Study towards Data-Driven in silico Optimization of Single-Site Olefin Polymerization Catalysts

, Authors: Shigeru Yamaguchi, Takahiro Kikuchi, Kenichi Tanaka, Ikuko Takamiya
Version undefined posted 15 February 2024
Posted
Feb 15, 2024
10.26434/chemrxiv-2024-xd474
 
Category: Organic Chemistry
,
Working Paper
, Title:

“Build your own” ADC mimics: Identification of non-toxic linker/payload mimics for HIC-based DAR determination, high-throughput optimization, and continuous flow conjugation

, Authors: Cecilia Bottecchia, Marion H. Emmert, Rodell Barrientos, Yinnian Feng, Daniel Holland-Moritz, Greg Hughes, Yu-Hong Lam, Erik Regalado, Serge Ruccolo, Shuwen Sun, Rebecca Chmielowski, Cuixian Yang, François Lévesque
Version undefined posted 15 February 2024
Posted
Feb 15, 2024
10.26434/chemrxiv-2024-r4m2x
 
Category: Materials Science
,
Working Paper
, Title:

Encapsulation of functional solvents for improved thermal stability in CO2 capture applications

, Authors: Cameron Taylor, Aidan Klemm, Luma Al-Mohbobi, Braden Bradford, Burcu Gurkan, Emily Pentzer
Version undefined posted 15 February 2024
Posted
Feb 15, 2024
10.26434/chemrxiv-2024-7vfzk
 
Category: Polymer Science
,
Working Paper
, Title:

Interplay of Luminophores and Photoinitiators During Synthesis of Bulk and Patterned Luminescent Photopolymer Blends

, Authors: Helen Tunstall García, Takashi Lawson, Kathryn Benincasa, Andrew Prentice, Kalaichelvi Saravanamuttu, Rachel Evans
Version undefined posted 15 February 2024
Posted
Feb 15, 2024
10.26434/chemrxiv-2024-s6n9r-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Selected ion monitoring for orbitrap-based metabolomics

, Authors: Wenyun Lu, Matthew J. McBride, Won Dong Lee, Xi Xing, Xincheng Xu, Anna M. Oschmann, Xi Li, Caroline Bartman, Yihui Shen, Joshua D. Rabinowitz
Version undefined posted 15 February 2024
Posted
Feb 15, 2024
10.26434/chemrxiv-2024-gfgsm-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Labelling and composition of contraband electronic cigarettes: Analysis of products from Australia

, Authors: Caitlin Jenkins, Fraser Powrie, Jody Morgan, Celine Kelso
Version undefined posted 15 February 2024
Posted
Feb 15, 2024
10.26434/chemrxiv-2024-ndt2d-v2
 
Category: Catalysis
,
Working Paper
, Title:

Alkoxy Substituted Brominated closo-Dodecaborates with Functionalized Aliphatic Spacers

, Authors: Satoshi Yamamoto, Hibiki Nakamura, Yumiko K. Kawamura, Taro Kitazawa, Mutsumi Kimura, Yu Kitazawa
Version undefined posted 15 February 2024
Posted
Feb 15, 2024
10.26434/chemrxiv-2024-7vmc8
 
Category: Physical Chemistry
,
Working Paper
, Title:

Blue organic long-persistent luminescence via upconversion from charge-transfer to locally excited singlet state

, Authors: Zesen Lin, Jinting Ye, Shin Shinohara, Yuya Tanaka, Rengo Yoshioka, Chin-Yiu Chan, Yi-Ting Lee, Xun Tang, Kirill Mitrofanov, Kai Wang, Hayato Ouchi, Yemineni S. L. V. Narayana, Hisao Ishii, Xiao-Hong Zhang, Chihaya Adachi, Xian-Kai Chen, Ryota Kabe
Version undefined posted 15 February 2024
Posted
Feb 15, 2024
10.26434/chemrxiv-2024-zjmnx-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Tracking Coordination Environment and Reaction Intermediates in Homo- and Heterogeneous Epoxidation Catalysts via Ti L2,3-edge NEXAFS

, Authors: Lukas Lätsch, Sergey A. Guda, Vladyslav Romankov, Christina Wartmann, Jörg-M. Neudörfl, Jan Dreiser, Albrecht Berkessel, Alexander A. Guda, Christophe Copéret
Version undefined posted 16 February 2024
Posted
Feb 16, 2024
10.26434/chemrxiv-2023-47lq6-v2
 
Category: Chemical Education
,
Review
, Title:

The Story of Black Scientists Born in the 19th Century

, Authors: Madeleine Joullie, Mary Pat Beavers, André Shumpert
Version undefined posted 16 February 2024
Posted
Feb 16, 2024
10.26434/chemrxiv-2024-zcdd6-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Beyond Electrons: Correlation and Self-Energy in Multicomponent Density Functional Theory

, Authors: Christof Holzer, Yannick J. Franzke
Version undefined posted 16 February 2024
Posted
Feb 16, 2024
10.26434/chemrxiv-2024-k768m-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Switch to Phosphoresce: S-winged Terrylene Diimide Exhibits Switching between Red TADF and Near-IR Room Temperature Phosphorescence

, Authors: Sankar Jeyaraman, Shivangee Jha, Kundan Mehra, Mandira Dey, S Sujesh, Debashree Ghosh, Pradip Mondal, Maurizio Polentarutti
Version undefined posted 16 February 2024
Posted
Feb 16, 2024
10.26434/chemrxiv-2024-rm8r6
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Comprehensive Mass Spectrometric Metabolomic Profiling of a Chemically Diverse Collection of Plants of the Celastraceae Family

, Authors: Luis Quiros, Pierre-Marie Allard, Louis-Felix Nothias, Bruno David, Antonio Grondin, Jean-Luc Wolfender
Version undefined posted 16 February 2024
Posted
Feb 16, 2024
10.26434/chemrxiv-2023-93gm5-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Unlocking twofold oxidation in phenothiazine polymers for application in symmetric all-organic anionic batteries

, Authors: Robin Wessling, Hendrik Koger, Fabian Otteny, Maximilian Schmidt, Arthur Semmelmaier, Birgit Esser
Version undefined posted 16 February 2024
Posted
Feb 16, 2024
10.26434/chemrxiv-2023-1f09b-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Lumina-Chip - a tubular lumen-based microfluidic approach for enhanced physiological relevance in modeling cancer metastasis

, Authors: Mohammad Jouybar, Sophie van der Kallen, Hamed Moradi, Pan Zuo, Oscar Stassen, Jaap M.J. den Toonder
Version undefined posted 16 February 2024
Posted
Feb 16, 2024
10.26434/chemrxiv-2024-l7d1c
 
Category: Materials Chemistry
,
Working Paper
, Title:

Dual-Band Electrochromic Devices Utilizing Niobium Oxide Nanocrystals

, Authors: Benjamin Zydlewski, Delia Milliron
Version undefined posted 16 February 2024
Posted
Feb 16, 2024
10.26434/chemrxiv-2024-0g7wk
 
Category: Physical Chemistry
,
Working Paper
, Title:

Formation of Multi-Compartment Condensates through Aging of Protein-RNA Condensates

, Authors: Katarzyna Makasewicz, Timo Schneider, Prerit Mathur, Stavros Stavrakis, Andrew deMello, Paolo Arosio
Version undefined posted 16 February 2024
Posted
Feb 16, 2024
10.26434/chemrxiv-2024-hw4rb
 
Category: Physical Chemistry
,
Working Paper
, Title:

Unveiling the nature of lignin’s interaction with molecules: a mechanistic understanding of adsorption of complex organic molecules

, Authors: Oleg Tkachenko, Daryna Diment, Davide Rigo, Maria Strømme, Tetyana Budnyak
Version undefined posted 16 February 2024
Posted
Feb 16, 2024
10.26434/chemrxiv-2024-5pwx9
 
Category: Organic Chemistry
,
Working Paper
, Title:

Redox-powered autonomous unidirectional rotation about a C–C bond under enzymatic control

, Authors: Beatrice Collins, Jonathan Clayden, Jordan Berreur, Olivia Watts, Theo Bulless, Nicholas O'Donoghue, Ashley Winter
Version undefined posted 16 February 2024
Posted
Feb 16, 2024
10.26434/chemrxiv-2024-tz8vc
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Spectral tuning and emission enhancement through lanthanide coordination in a dual Vis-NIR emissive cyanide-bridged heterometallic Ru(II)-Er(III) complex

, Authors: Dimitrije Mara, Zhiwang Cai, Silvia Bonabello, Stefano Penna, Rik Van Deun, Paola Deplano, Luciano Marchiò, Luca Pilia, Flavia Artizzu
Version undefined posted 16 February 2024
Posted
Feb 16, 2024
10.26434/chemrxiv-2024-hg1wn
 
Category: Materials Science
,
Review
, Title:

Pyrene and Biochar (Raman Spectroscopy)

, Authors: Amelia Carolina Sparavigna
Version undefined posted 16 February 2024
Posted
Feb 16, 2024
10.26434/chemrxiv-2024-7zbtf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Physics-Aware Neural Network for Protein-Ligand Interactions with Quantum Chemical Accuracy

, Authors: Zachary Glick, Derek Metcalf, Caroline Sargent, Steven Spronk, Alexios Koutsoukas, Daniel Cheney, C. David Sherrill
Version undefined posted 16 February 2024
Posted
Feb 16, 2024
10.26434/chemrxiv-2024-5v6gh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Stable and Accurate Atomistic Simulations of Flexible Molecules using Conformationally Generalisable Machine Learned Potentials

, Authors: Christopher D Williams, Jas Kalayan, Neil A Burton, Richard A Bryce
Version undefined posted 16 February 2024
Posted
Feb 16, 2024
10.26434/chemrxiv-2024-r75jz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

CURATOR: Building Robust Machine Learning Potentials for Atomistic Simulations Autonomously with Batch Active Learning

, Authors: Xin Yang, Martin Hoffmann Petersen, Renata Sechi, William Sandholt Hansen, Sam Walton Norwood, Yogeshwaran Krishnan, Smobin Vincent, Jonas Busk, Francois Raymond J Cornet, Ole Winther, Juan Maria Garcia Lastra, Tejs Vegge, Heine Anton Hansen, Arghya Bhowmik
Version undefined posted 16 February 2024
Posted
Feb 16, 2024
10.26434/chemrxiv-2024-p5t3l
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

BIOMX-DB: A web application for the BIOFACQUIM natural product database

, Authors: Fernando Martínez-Urrutia, José L. Medina-Franco
Version undefined posted 16 February 2024
Posted
Feb 16, 2024
10.26434/chemrxiv-2024-m6716
 
Category: Polymer Science
,
Working Paper
, Title:

Group Transfer Radical Polymerization for the Preparation of Carbon-Chain Poly(α-olefins)

, Authors: Chen Zhu, Xianjin Wang, Silin Song, Yasu Chen
Version undefined posted 16 February 2024
Posted
Feb 16, 2024
10.26434/chemrxiv-2024-0r9cp
 
Category: Organic Chemistry
,
Working Paper
, Title:

Divergent Total Syntheses of Pyrroloiminoquinone Alkaloids Ena-bled by the Development of a Larock/Buchwald–Hartwig Annula-tion/Cyclization

, Authors: Samir Rezgui, Jonathan Farhi, Hao Yu, Zachary Sercel, Scott Virgil, Brian M. Stoltz
Version undefined posted 16 February 2024
Posted
Feb 16, 2024
10.26434/chemrxiv-2024-9jmfb
 
Category: Catalysis
,
Working Paper
, Title:

N-Heterocyclic carbene-catalyzed SuFEx reactions of functionalized secondary alcohols

, Authors: Zhihang Wei, Muze Lin, Yu Xie, Zhihua Cai, Lin He, Guangfen Du
Version undefined posted 16 February 2024
Posted
Feb 16, 2024
10.26434/chemrxiv-2024-11wql
 
Category: Materials Science
,
Working Paper
, Title:

Cyclodehydrogenation catalyzed by atomic hydrogen

, Authors: Rafal Zuzak, Pawel Dabczynski, Jesús Castro-Esteban, José Ignacio Martínez, Mads Engelund, Dolores Pérez, Diego Peña, Szymon Godlewski
Version undefined posted 16 February 2024
Posted
Feb 16, 2024
10.26434/chemrxiv-2024-k36mr
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Fundamental Aspects of Phase-Separated Biomolecular Condensates

, Authors: Huan-Xiang Zhou, Divya Kota, Sanbo Qin, Ramesh Prasad
Version undefined posted 16 February 2024
Posted
Feb 16, 2024
10.26434/chemrxiv-2024-m94x2
 
Category: Materials Science
,
Working Paper
, Title:

Effect of extended defects on phonon confinement in polycrystalline Si and Ge films

, Authors: Larisa V. Arapkina, Kirill V. Chizh, Oleg V. Uvarov, Valery V. Voronov, Vladimir P. Dubkov, Mikhail S. Storozhevykh, Maksim V. Poliakov, Lidiya S. Volkova, Polina A. Edelbekova, Alexey A. Klimenko, Alexander A. Dudin, Vladimir A. Yuryev
Version undefined posted 16 February 2024
Posted
Feb 16, 2024
10.26434/chemrxiv-2024-w4vgb
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Development of deep eutectic solvent systems and their formulation: Assessment of solubilization potential on poorly water-soluble drugs.

, Authors: Brijesh Shah, Sameer Sonkusale, Rachel Owyeung
Version undefined posted 17 February 2024
Posted
Feb 17, 2024
10.26434/chemrxiv-2024-l1ldz
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Solid state dual electrode electroanalysis under hydrodynamic conditions: Application to pH-controlled in-line sensing.

, Authors: Shane O'Sullivan, Fernando Diaz, Ian Seymour, Alan O'Riordan
Version undefined posted 19 February 2024
Posted
Feb 19, 2024
10.26434/chemrxiv-2024-lzlmb-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electrocatalytic Reduction of Disulfide Bonds in Antibodies

, Authors: Serge Ruccolo, Marion, H. Emmert, Cecilia Bottecchia, Yangzhong Qin, Rodell Barrientos, Kelly Raymond, Monica Haley
Version undefined posted 19 February 2024
Posted
Feb 19, 2024
10.26434/chemrxiv-2024-24nj1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantio- and Z-Selective d-Hydroarylation of Aryldienes via Rh-Catalyzed Conjugate Addition

, Authors: Hima Kozhummal, Sandip Kumar Das, Christopher Cooze, Rylan Lundgren
Version undefined posted 19 February 2024
Posted
Feb 19, 2024
10.26434/chemrxiv-2024-dfg00
 
Category: Analytical Chemistry
,
Working Paper
, Title:

High-Throughput Liquid Chromatography- Vacuum Differential Mobility Spectrometry-Mass Spectrometry for the Analysis of Isomeric Drugs of Abuse in Human Urine

, Authors: Maria Fernanda Cifuentes Girard, Patrick Knight, Gérard Hopfgartner
Version undefined posted 19 February 2024
Posted
Feb 19, 2024
10.26434/chemrxiv-2024-2pmnk
 
Category: Materials Chemistry
,
Working Paper
, Title:

Reducing Ohmic Resistances in Membrane Capacitive Deionization Using Micropatterned Ion-exchange Membranes, Ionomer Infiltrated Electrodes and Ionomer Coated Nylon Meshes

, Authors: Mahmudul Hasan, Bharat Shrimant, Colton Burke Waters, Christopher A. Gorski, Christopher Arges
Version undefined posted 19 February 2024
Posted
Feb 19, 2024
10.26434/chemrxiv-2024-qbhvh
 
Category: Organic Chemistry
,
Working Paper
, Title:

Visible-Light-Driven Palladium-Catalyzed 1,4-Difluoromethylative Functionalization of Conjugated Dienes Using Freon-22

, Authors: ZUXIAO ZHANG, Qixin Zhou, Jing Wang, Tiancen Bian, Yan Liang, Weikang Yan, Liejin Zhou
Version undefined posted 19 February 2024
Posted
Feb 19, 2024
10.26434/chemrxiv-2024-fd1ch
 
Category: Catalysis
,
Working Paper
, Title:

Selective 1,4-syn-Carboamination of Cyclic 1,3-Dienes via Hybrid Palladium Catalysis

, Authors: Yan Liang, Tiancen Bian, Komal Yadav, Qixin Zhou, Liejin Zhou, rui sun, ZUXIAO ZHANG
Version undefined posted 19 February 2024
Posted
Feb 19, 2024
10.26434/chemrxiv-2024-v3dsv
 
Category: Catalysis
,
Working Paper
, Title:

How dynamics changes ammonia cracking on iron surfaces

, Authors: Simone Perego, Luigi Bonati, Shivam Tripathi, Michele Parrinello
Version undefined posted 19 February 2024
Posted
Feb 19, 2024
10.26434/chemrxiv-2024-0s8c9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

High-performance multi-GPU analytic RI-MP2 energy gradients

, Authors: Ryan Stocks, Elise Palethorpe, Giuseppe Maria Junior Barca
Version undefined posted 19 February 2024
Posted
Feb 19, 2024
10.26434/chemrxiv-2024-hr1hf
 
Category: Catalysis
,
Working Paper
, Title:

Ni-catalysed acceptorless dehydrogenative aromatisation of cyclohexanone derivatives enabled by concerted catalysis specific to supported nanoparticles

, Authors: Takehiro Matsuyama, Takafumi Yatabe, Tomohiro Yabe, Kazuya Yamaguchi
Version undefined posted 19 February 2024
Posted
Feb 19, 2024
10.26434/chemrxiv-2024-fxsvr
 
Category: Materials Chemistry
,
Working Paper
, Title:

Narrowband Green Thermally-activated Delayed Fluorescence Emitters Based on Bis-fused Indolo[3,2,1-jk]carbazole with Peripheral Donor Decoration

, Authors: Ke Zhang, Pingping Wang, Yuan Cao, Yongjun Song, Yue Xiu, Yibo Li, Hao Ren, Lei He, Dongdong Zhang, Lian Duan
Version undefined posted 19 February 2024
Posted
Feb 19, 2024
10.26434/chemrxiv-2024-qlfk9
 
Category: Materials Science
,
Working Paper
, Title:

Efficient Access to Functionalized Mesoporous Materials with Bicontinuous Morphologies via Kinetic Approach

, Authors: Jun Yuan, Xiang Liu, Yingying Wang, Tao Wen
Version undefined posted 19 February 2024
Posted
Feb 19, 2024
10.26434/chemrxiv-2024-7twxz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantum chemical and molecular modeling studies of twenty therapeutic nucleosides and nucleoside analogues

, Authors: Nivedita Dutta, Indrajit Deb, Joanna Sarzynska, Ansuman Lahiri
Version undefined posted 19 February 2024
Posted
Feb 19, 2024
10.26434/chemrxiv-2024-18bg6
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Automated synthesis of fucoidan enables molecular investigations in marine glycobiology

, Authors: Conor Crawford, Mikkel Schultz-Johansen, Phuong Luong, Silvia Vidal-Melgosa, Jan-Hendrik Hehemann, Peter Seeberger
Version undefined posted 19 February 2024
Posted
Feb 19, 2024
10.26434/chemrxiv-2024-833fs
 
Category: Energy
,
Working Paper
, Title:

Substantial Oxygen Loss and Chemical Expansion in Lithium-Rich Layered Oxides at Moderate Delithiation

, Authors: Peter M. Csernica, Kit McColl, Grace M. Busse, Kipil Lim, Diego F. Rivera, David A. Shapiro, M. Saiful Islam, William C. Chueh
Version undefined posted 19 February 2024
Posted
Feb 19, 2024
10.26434/chemrxiv-2024-lj9jk
 
Category: Catalysis
,
Working Paper
, Title:

Probing the role of acid site distribution on water structure in aluminosilicate zeolites: insights from molecular dynamics

, Authors: Mingze Zheng, Brandon C. Bukowski
Version undefined posted 19 February 2024
Posted
Feb 19, 2024
10.26434/chemrxiv-2023-pg96c-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Target-selective cytosolic delivery of cargo proteins using the VHH-presented OLE-ZIP capsules

, Authors: Kousuke Takahashi, Yasumichi Inoue, Shigeaki Hida, Naoki Umezawa, Isamu Akiba, Mitsuo Umetsu, Toshihisa Mizuno
Version undefined posted 19 February 2024
Posted
Feb 19, 2024
10.26434/chemrxiv-2024-fq8fv-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

FragGT: Fragment-based evolutionary molecule generation with gene types

, Authors: Joshua Meyers, Nathan Brown
Version undefined posted 19 February 2024
Posted
Feb 19, 2024
10.26434/chemrxiv-2024-p484n
 
Category: Physical Chemistry
,
Working Paper
, Title:

Rational Design and Investigation of Nonlinear Optical Response Properties of Pyrrolopyrrole Aza-BODIPY-Based Novel Push-Pull Chromophores

, Authors: Naga Pranava Sree Kothoori, Pandiyan Sivasakthi, Mallesham Baithy, Ramprasad Misra, Pralok Samanta
Version undefined posted 19 February 2024
Posted
Feb 19, 2024
10.26434/chemrxiv-2024-f2g84
 
Category: Physical Chemistry
,
Working Paper
, Title:

The mechanism of amyloid fibril growth from Φ-value analysis

, Authors: Jacob Aunstrup Larsen, Abigail Barclay, Nicola Vettore, Louise K. Klausen, Lena Mangels, Alberto Coden, Jeremy Schmit, Kresten Lindorff-Larsen, Alexander K. Buell
Version undefined posted 19 February 2024
Posted
Feb 19, 2024
10.26434/chemrxiv-2024-fxvmk
 
Category: Energy
,
Working Paper
, Title:

Simulating the charging mechanism of a realistic nanoporous carbon-based supercapacitor using a fully polarizable model

, Authors: Camille Bacon, Patrice Simon, Mathieu Salanne, Alessandra Serva
Version undefined posted 19 February 2024
Posted
Feb 19, 2024
10.26434/chemrxiv-2024-9577m
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Fluorescent Probe for Protein Misfolding and Aggregation Due to Oxidative Stress Based on a 7-Azaindole-BODIPY Derivative

, Authors: Diego Herrera-Ochoa, Iván Llano, Consuelo Ripoll, Pierre Cybulski, Martin Kreuzer, Susana Rocha, Eva M. García-Frutos, Iván Bravo, Andrés Garzón Ruiz
Version undefined posted 19 February 2024
Posted
Feb 19, 2024
10.26434/chemrxiv-2024-94b66
 
Category: Nanoscience
,
Working Paper
, Title:

Insect larvae oil: a high value excipient for lipid-based nanocarriers to tackle atopic dermatitis

, Authors: Cíntia J. Almeida, Rossana Roque, João Vieira, Ana Júlio, Nuno Saraiva, Catarina Pereira-Leite, Catarina Rosado
Version undefined posted 19 February 2024
Posted
Feb 19, 2024
10.26434/chemrxiv-2024-3fw8h
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Enhancing LC×LC separations through Multi-Task Bayesian Optimization

, Authors: Jim Boelrijk, Stef R.A. Molenaar, Tijmen S. Bos, Tina A. Dahlseid, Bernd Ensing, Dwight R. Stoll, Patrick Forré, Bob W.J. Pirok
Version undefined posted 19 February 2024
Posted
Feb 19, 2024
10.26434/chemrxiv-2024-5mmvj
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Development of Ribityllumazine Analogs as Mucosal-associated Invariant T Cell Activators

, Authors: Ryosuke Takasaki, Masamichi Nagae, Yuki Takahashi, Emi Ito, Takuro Matsuoka, Wakana Yasue, Norihito Arichi, Hiroaki Ohno, Sho Yamasaki, Shinsuke Inuki
Version undefined posted 19 February 2024
Posted
Feb 19, 2024
10.26434/chemrxiv-2024-m5j49
 
Category: Polymer Science
,
Working Paper
, Title:

Influence of crystallization kinetics and flow behavior on structural inhomogeneities in 3D printed parts made from semi-crystalline polymers

, Authors: Mario Beiner, Rene Sattler, Gaurav Gupta, Rene Androsch, Rui Zhang, Mengxue Du, Holm Altenbach, Paul Runge
Version undefined posted 19 February 2024
Posted
Feb 19, 2024
10.26434/chemrxiv-2024-82h74
 
Category: Nanoscience
,
Working Paper
, Title:

Electromigrated gold nanogap tunnel junction arrays: Fabrication and electrical behavior in liquid and gaseous media

, Authors: Shyamprasad N. Raja, Saumey Jain, Javier Kipen, Joakim Jaldén, Göran Stemme, Anna Herland, Frank Niklaus
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-wdw5g
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure−Activity Relationships Towards the Identification of High-Potency Selective Human Toll-Like Receptor-7 Agonist

, Authors: Deepender Kaushik, Arshpreet Kaur, Madhuri Patil, Binita Sihag, Sakshi Piplani, Isaac Sakala, Yoshikazu Honda-Okubo, Saravanan Ramakrishnan, Nikolai Petrovsky, Deepak Salunke
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-20xp1
 
Category: Nanoscience
,
Working Paper
, Title:

High-bandwidth low-current measurement system for automated and scalable probing of tunnel junctions in liquids

, Authors: Shyamprasad N. Raja, Saumey Jain, Javier Kipen, Joakim Jaldén, Göran Stemme, Anna Herland, Frank Niklaus
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-jxls8
 
Category: Materials Chemistry
,
Working Paper
, Title:

Atomic level origin of the impact of octahedral tilting and tetragonal distortions on the functional properties of the room temperature multiferroic Bi6Ti3Fe1.5Mn0.5O18

, Authors: Louise Colfer, Nuria Bagues, Mohammad Noor-A-Alam, Michael Schmidt, Michael Nolan, David McComb, Lynette Keeney
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-0pstb
 
Category: Polymer Science
,
Working Paper
, Title:

Rapid Preparation of beta-Ketoenamine-based Covalent Organic Frameworks (COFs) via Amino-yne Click Polymerization

, Authors: Wei Bai, Qi Tian, Xinyao Fu, Anjun Qin, Ben Zhong Tang
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-6ktbm
 
Category: Materials Chemistry
,
Working Paper
, Title:

Polycyclic Aromatic Hydrocarbon Based Electrical Sensor: Dimethylamine Substituted Alkynylated Anthracene for H2 Detection

, Authors: Khadimul Islam, Thomas Daniel, Roy Paily, Akshai Kumar
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-kdx9r
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A straightforward method to prevent the under-estimated problem of aspartimide formation during chemical ligation-mediated protein synthesis

, Authors: El hadji Cisse, Vincent Aucagne
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-df1wk
 
Category: Physical Chemistry
,
Working Paper
, Title:

Terahertz Spectroscopy Unambiguously Determines the Orientation of Guest Water Molecules in a Structurally Elusive Metal-Organic Framework

, Authors: Saheed Ajibade, Luca Catalano, Johanna Kolbel, Daniel Mittleman, Michael Ruggiero
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-mxr86
 
Category: Catalysis
,
Working Paper
, Title:

Elucidating the Role of Strain in Catalysis toward Modulating Surface-Adsorbate Interactions and Tuning Catalytic Activity

, Authors: Siddhesh S Borkar, Manish Shetty
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-8ltp5
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Direct C-H Electrophilic Borylation with (C6F5)2B-NTf2 to Generate B-N Dibenzo[a,h]pyrenes

, Authors: Tony Nguyen, Jason Dutton, Chia Yun Chang, Wen Zhou, Warren Piers
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-l7lhp
 
Category: Energy
,
Working Paper
, Title:

Point Sensor Networks Struggle to Detect and Quantify Short Controlled Releases at Oil and Gas Sites

, Authors: Rachel Elizabeth Day, Ethan Emerson, Clay Bell, Daniel Zimmerle
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-m0cww-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Completely Solvent-free Synthesis of Double Heterohelicenes and Their Further Ring Fusion Using Mechanochemical Reaction

, Authors: Honoka Sada, Daisuke Sakamaki, Masayuki Gon, Kazuo Tanaka, Takashi Hirose, Hideki Fujiwara
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-sbv85-v2
 
Category: Polymer Science
,
Working Paper
, Title:

High Molar Mass Polycarbonates as Closed-Loop Recyclable Thermoplastics

, Authors: Gloria Rosetto, Fernando Vidal, Thomas M. McGuire, Ryan W. F. Kerr, Charlotte K. Williams
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-7sdx8-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Encoding prior knowledge in ensemble refinement

, Authors: Jürgen Köfinger, Gerhard Hummer
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2023-71rr6-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Chemspyd: An Open-Source Python Interface for Chemspeed Robotic Chemistry and Materials Platforms

, Authors: Martin Seifrid, Felix Strieth-Kalthoff, Mohammad Haddadnia, Tony Wu, Emre Alca, Leticia Bodo, Sebastian Arellano-Rubach, Naruki Yoshikawa, Marta Skreta, Rachel Keunen, Alán Aspuru-Guzik
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-33sfl-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Aziridination via Nitrogen-Atom Transfer to Olefins from Photoexcited Azoxy-Triazenes

, Authors: Joshua Mitchell, Waseem Hussain, Ajay Bansode, Ryan O'Connor, Marvin Parasram
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2023-kg5g6-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Targeting SHP2 Cryptic Allosteric Sites for Effective Cancer Therapy

, Authors: Ashfaq Ur Rehman, Cizhang Zhao, Yongxian Wu, Qiang Zhu, Ray Luo
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-b444c-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Evidence for Dearomatizing Spirocyclization and Dynamic Effects in the Nitrogen Deletion of Tetrahydroisoquinolines

, Authors: Jeanne Masson-Makdissi, Remy Lalisse, Mingbin Yuan, Balu Dherange, Osvaldo Gutierrez, Mark Levin
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2023-wwhbn-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Rational design of metal-organic cages to increase the number of components via dihedral angle control

, Authors: Tsukasa Abe, Keisuke Takeuchi, Shuichi Hiraoka
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-m8m60-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Controlled surface acetylation of cellulosics to tune biodegradability while expanding their use towards common petrochemical-based plastics

, Authors: Alistair King, Antti Paajanen, Ella Mahlamäki, Mikko Mäkelä, Paavo Penttilä, Mari Leino, Elisa Spönla, Mariitta Svanberg, Tetyana Koso, Atsushi Tanaka, Vuokko Liukkonen, Amalie Solberg, Anniina Savolainen, Hannes Orelma, Antti Korpela, Kristin Syverud, Ali Harlin
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-9pt8w
 
Category: Materials Chemistry
,
Working Paper
, Title:

On the Effect of Donor Strength on the Photoluminescence Performance in Mono-substituted N-Donor Triarylmethyl Radicals

, Authors: Mona Arnold, Lars Ross, Philipp Thielert, Francisca de Almeida Neno Bartley, Julia Zolg, Florian Bartsch, Ludwig Kibler, Sabine Richert, Christoph Bannwarth, Alexander Kühne
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2023-5cbcl-v3
 
Category: Nanoscience
,
Working Paper
, Title:

How Depletion Layers Govern the Dynamic Plasmonic Response of In-doped CdO Nanocrystals

, Authors: Sofia Shubert-Zuleta, Victor Segui Barragan, Marina Berry, Robert Russum, Delia Milliron
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-sfw0j
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Analytic gradients for the electrostatic embedding QM/MM in periodic boundary conditions using particle-mesh Ewald sums and electrostatic potential fitted charge operators

, Authors: Simone Bonfrate, Nicolas Ferré, Miquel Huix-Rotllant
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-5tzsf
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Pinched Tube Method for Gas Sample Transfers

, Authors: Muhammad Umer Farooq, Robert P. Thorn Jr., Andrew K. Gillespie, Cuikun Lin, Robert V. Duncan
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-781v2
 
Category: Chemical Education
,
Working Paper
, Title:

The Lewis Structure explorer: Accessible by Design

, Authors: Sarah E. Wegwerth, Alexa Urrea, Debra R. Nischik, Julia E. Winter
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-n471d
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Improved Estimates of Folding Stabilities and Kinetics with Multiensemble Markov Models

, Authors: Si Zhang, Yunhui Ge, Vincent Voelz
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-3wdwv
 
Category: Materials Science
,
Working Paper
, Title:

Property-Guided Generation of Complex Polymer Topologies Using Variational Autoencoders

, Authors: Shengli Jiang, Adji Bousso Dieng, Michael Webb
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-h2xgs
 
Category: Polymer Science
,
Working Paper
, Title:

Facile synthesis of polyperoxides with intermolecular peroxy bonds as macroinitiators for free radical graft copolymerization

, Authors: Hyuk-Joon Jung, Paula Diaconescu, Yin-Pok Wong, Hootan Roshandel
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-tvtdr
 
Category: Catalysis
,
Working Paper
, Title:

Angle-Dependent Electrocatalytic Activity of Twisted Bilayer Graphene for Hydrogen Evolution Reaction

, Authors: Lifang Chen, Jin Li, Xi Yin
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-t9c21
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of proposed structures and structural revision of marine Roseobacter sulfur amino lipids (SALs)

, Authors: Luca Zudich, Michael Leeming, Luise Pallasdies, Madison Nuske, Gavin Reid, Laura Burchill, Spencer Williams
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-6q17l
 
Category: Materials Science
,
Working Paper
, Title:

Origin of dendrite branching in solid-state batteries

, Authors: Can Yildirim, Florian Flatscher, Steffen Ganschow, Alice Lassnig, Christoph Gammer, Juraj Todt, Jozef Keckes, Daniel Rettenwander
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-1cc7g
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Erastin-like anti-Warburg compounds X1 and X4 are GLS2-selective covalent glutaminase inhibitors

, Authors: Clea Crane, Morgan Miele, Ranjini Iyengar, Noah Strathmann, Sainabou Jallow, Scott Ulrich
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-mtk6s
 
Category: Energy
,
Working Paper
, Title:

Carbon-Negative production of Hydrogen through Sulfur Intermediates

, Authors: Benjamin Bachman, Robert Hamers
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-8hfnv
 
Category: Catalysis
,
Working Paper
, Title:

Significance of advanced porous configurations in enhancing solid oxide fuel cell performance: a comparative analysis between conventional porous anodes and state-of-the-art variants

, Authors: Hamid Reza Abbasi, Masoud Babaei, Arash Rabbani, Constantinos Theodoropoulos
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-11sc4
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Towards Understanding Trans-Cleavage of Natural and Synthetic Nucleic Acids by Cas12a for Sensitive CRISPR Biosensing

, Authors: Fei Deng, Rui Sang, Yi Li, Danting Yang, Wei Deng, Ewa Goldys
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-rw2rr
 
Category: Physical Chemistry
,
Working Paper
, Title:

Through-space conjugation-dominated luminescence mechanism

, Authors: Bo Wu, Guoqing Zhang, Zheng Zhao, Ben Zhong Tang
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-vqbk9
 
Category: Catalysis
,
Working Paper
, Title:

Iron-Catalyzed Aza-Annulative π-Extension with Alkynes via C–H Activation using an Oxidative Auxiliary

, Authors: Yan Zhang, Shota Fukuma, Rui Shang, Eiichi Nakamura
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-xtwlj
 
Category: Materials Chemistry
,
Working Paper
, Title:

Development of Robust Redox-Active Lyotropic Liquid Crystal Structures for Bioelectrodes

, Authors: Wanli Liu, Jodie L. Hann, Joshua S. White, Adam Milsom, Stephen Williams, Leide P. Cavalcanti, Iris S. Nandhakumar, Emily R. Draper, Simon E. Lewis, Mirella Di Lorenzo, Adam M. Squires
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-rg406
 
Category: Catalysis
,
Working Paper
, Title:

Artificial Metalloenzyme Catalyzed Enantioselective Carboamination of Alkenes

, Authors: Kun Yu, Ryo Tachibana, Corentin Rumo, Nico Igareta, Thomas Ward
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-nrq2k
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Type Label Framework for Bonded Force Fields in LAMMPS

, Authors: Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, Ellad B. Tadmor
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-zdf3l
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Zn(II)-Driven Impact of Monomeric Transthyretin on Amyloid-beta Amyloidogenesis

, Authors: Yelim Yi, Bokyung Kim, Young Ho Ko, Jin Hae Kim, Mi Hee Lim
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-t3fnt
 
Category: Organic Chemistry
,
Working Paper
, Title:

Site-Selective Benzylic C–H Hydroxylation in Electron-Deficient Azaheterocycles

, Authors: Milanpreet Kaur, Julian C. Cooper, Jeffrey F. Van Humbeck
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-cpbk5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Aqueous Micellar Environment Impacts the Co-Catalyzed Phototransformation: A Case Study

, Authors: Aleksandra Wincenciuk, Piotr Cmoch, Maciej Giedyk, Martin Andersson, Dorota Gryko
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-jh876
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

De novo designed short peptide tags for synthetic protein condensates in mammalian cells

, Authors: Takayuki Miki, Masahiro Hashimoto, Hiroki Takahashi, Masatoshi Shimizu, Sae Nakayama, Tadaomi Furuta, Hisakazu Mihara
Version undefined posted 20 February 2024
Posted
Feb 20, 2024
10.26434/chemrxiv-2024-gmrj6
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Evaluation of anticancer and antimicrobial activities of novel dihydropyrimidinone derivatives

, Authors: Thangamani Suppan, RamaRanjan Bhattacharjee, Moorthi Pichumani, Sankarganesh Jeyaraj, KALLOL MOHANTA
Version undefined posted 21 February 2024
Posted
Feb 21, 2024
10.26434/chemrxiv-2024-m7h5c
 
Category: Materials Chemistry
,
Working Paper
, Title:

Controlling Associative Transcarbamoylation Reactions by Light in Dynamic Polyurethane Networks Using Reversible Spiropyran Photoswitches

, Authors: Giulia Vozzolo, Fermin Elizalde, Marta Ximenis, Daniele Mantione, Robert Aguirresarobe, Haritz Sardon
Version undefined posted 21 February 2024
Posted
Feb 21, 2024
10.26434/chemrxiv-2024-2lzgn-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Temperature-Driven Dissolution of Nanoalloyed Catalyst During Ink Preparation and Membrane Electrode Assembly Fabrication

, Authors: Michal Ronovský, Olivia Dunseath, Tomáš Hrbek, Peter Kúš, Matija Gatalo, Shlomi Polani, Jan Kubát, Daniel Götz, Hridya Nedumkulam, Andrea Satori, Enrico Petrucco, Francisco Ruiz Zepeda, Nejc Hodnik, Peter Strasser, Alex Martinez Bonastre, Jakub Drnec
Version undefined posted 21 February 2024
Posted
Feb 21, 2024
10.26434/chemrxiv-2024-g9lx2-v2
 
Category: Catalysis
,
Working Paper
, Title:

Limestone conversion to cement clinker precursor in a zero-gap electrolyzer

, Authors: Tengxiao Ji, Shaoxuan Ren, Gaopeng Jiang, Yumeng Yang, Siwei Ma, Christopher Waizenegger, Yongwook Kim, Andrew Jewlal, Monika Stolar, Curtis Berlinguette
Version undefined posted 21 February 2024
Posted
Feb 21, 2024
10.26434/chemrxiv-2024-fvxrb
 
Category: Physical Chemistry
,
Working Paper
, Title:

Speciation of the proton in water-in-salt electrolytes

, Authors: Kateryna Goloviznina, Alessandra Serva, Mathieu Salanne
Version undefined posted 21 February 2024
Posted
Feb 21, 2024
10.26434/chemrxiv-2024-f9dlj
 
Category: Catalysis
,
Working Paper
, Title:

Rh(III)-Catalyzed Regioselective C8-alkenylation of isoquinolones with methoxyallene: A Facile Access to aldehyde bearing isoquin-olones

, Authors: Ankita Thakur, Devesh Chandra, Upendra Sharma
Version undefined posted 21 February 2024
Posted
Feb 21, 2024
10.26434/chemrxiv-2024-z65f0
 
Category: Organic Chemistry
,
Working Paper
, Title:

Exploration of Vitamin B6-Based Redox-Active Pyridinium Salts towards the Application in Aqueous Organic Flow Batteries

, Authors: Anton Nechaev, Gabriel Gonzalez, Prachi Verma, Vsevolod Peshkov, Anton Bannykh, Arsalan Hashemi, Jenna Hannonen, Andrea Hamza, Imre Papai, Kari Laasonen, Pekka Peljo, Petri Pihko
Version undefined posted 21 February 2024
Posted
Feb 21, 2024
10.26434/chemrxiv-2024-mf36k
 
Category: Materials Science
,
Working Paper
, Title:

One-pot synthesis of gold nanoparticles and aluminum hydroxide hydrogels-based composites with modulated optical properties

, Authors: Gustavo Segovia, Cristián Huck-Iriart, Víctor Oestreicher, Paula Angelomé
Version undefined posted 21 February 2024
Posted
Feb 21, 2024
10.26434/chemrxiv-2024-98cpq
 
Category: Catalysis
,
Working Paper
, Title:

Selective glycerol to lactic acid conversion via a tandem effect between platinum and metal oxides with abundant acid groups

, Authors: Hui Luo, Mianle Xu, Sihang Liu, Giulia Tarantino, Hossein Yadegari, Alain Y. Li, Karen Chan, Ceri Hammond, Georg Kastlunger, Ifan E. L. Stephens, Maria-Magdalena Titirici
Version undefined posted 21 February 2024
Posted
Feb 21, 2024
10.26434/chemrxiv-2024-nk0sn
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

AI-guided biorefinery optimization for the production of lignin-carbohydrate complexes with tailored properties

, Authors: Daryna Diment, Joakim Löfgren, Marie Alopaeus, Matthias Stosiek, Mijung Cho, Chunlin Xu, Michael Hummel, Davide Rigo, Patrick Rinke, Mikhail Balakshin
Version undefined posted 21 February 2024
Posted
Feb 21, 2024
10.26434/chemrxiv-2024-f0r5l
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Strategy for the Controllable Generation of Organic Superbases from Benchtop-Stable Salts

, Authors: Stephen Sujansky, Garrett Hoteling, Jeffrey Bandar
Version undefined posted 21 February 2024
Posted
Feb 21, 2024
10.26434/chemrxiv-2024-gt53w
 
Category: Organic Chemistry
,
Working Paper
, Title:

Control of energy transfer by tuning Donor/Acceptor interface for exciplex upconversion-type organic light-emitting diodes

, Authors: Ryosuke Fukazawa, Masahiro Morimoto, shigeki naka
Version undefined posted 21 February 2024
Posted
Feb 21, 2024
10.26434/chemrxiv-2024-7cxmh
 
Category: Materials Chemistry
,
Working Paper
, Title:

The Effect of Metal d Band Position on Anion Redox in Alkali-Rich Sulfides

, Authors: Seong Shik Kim, David N. Agyeman-Budu, Joshua J. Zak, Jessica L. Andrews, Jonathan Li, Brent C. Melot, Johanna Nelson Weker, Kimberly A. See
Version undefined posted 21 February 2024
Posted
Feb 21, 2024
10.26434/chemrxiv-2024-g65q5
 
Category: Materials Chemistry
,
Working Paper
, Title:

Functionalization and Structural Evolution of Conducting Quasi-One-Dimensional Chevrel-Type Telluride Nanocrystals

, Authors: Kaleolani Ogura, Dmitri Cordova, Toshihiro Aoki, Griffin Milligan, Ze-Fan Yao, Maxx Arguilla
Version undefined posted 21 February 2024
Posted
Feb 21, 2024
10.26434/chemrxiv-2024-lvzj4
 
Category: Catalysis
,
Working Paper
, Title:

Biomass Electrocatalysts: Exploiting Haemoglobin-derived Fe Sites Coordinated with S, N-enriched Carbon for Efficient Oxygen Electro-reduction

, Authors: Nagaraju Shilpa, Jun-Xi Wu, Geoffrey Waterhouse, Bicheng Zhu, Jadranka Travas-Sejdic, David Williams
Version undefined posted 21 February 2024
Posted
Feb 21, 2024
10.26434/chemrxiv-2024-d21q1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A method for surface characterization using solid-state nuclear magnetic resonance spectroscopy demonstrated on nano-crystalline ZnO:Al

, Authors: Jan Konrad Wied, Benjamin Mockenhaupt, Ulrich Schürmann, Lorenz Kienle, Sebastian Mangelsen, Janin Glänzer, Vinicius Ribeiro Celinski, Malte Behrens, Jörn Schmedt auf der Günne
Version undefined posted 21 February 2024
Posted
Feb 21, 2024
10.26434/chemrxiv-2024-bqh4x
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The interplay of solvation and polarization effects on ion pairing in nanoconfined electrolytes

, Authors: Kara Fong, Barbara Sumic, Niamh O'Neill, Christoph Schran, Clare Grey, Angelos Michaelides
Version undefined posted 21 February 2024
Posted
Feb 21, 2024
10.26434/chemrxiv-2024-r67mx
 
Category: Physical Chemistry
,
Working Paper
, Title:

Analysis of kinetic asymmetry in a multi-cycle chemical reaction network establishes the principles for autonomous compartmentalized molecular ratchets

, Authors: Emanuele Penocchio, Ahmad Bachir, Alberto Credi, R. Dean Astumian, Giulio Ragazzon
Version undefined posted 21 February 2024
Posted
Feb 21, 2024
10.26434/chemrxiv-2024-pzhcs
 
Category: Materials Chemistry
,
Working Paper
, Title:

Theoretical investigations on surface stabilities of CuBi2O4 and CuFeO2

, Authors: Julian Beßner, Stefanie E. Bogenrieder, Robert Neuhoff, Björn Kirchhoff, Timo Jacob
Version undefined posted 21 February 2024
Posted
Feb 21, 2024
10.26434/chemrxiv-2024-gs80k
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total synthesis of cyclotripeptidic natural products anacine, aurantiomide C, polonimides A and C, and verrucine F

, Authors: Guanghui Han, Wei Zhang, Emmanuelle Acs, Alexis Paquin, Quentin Ronzon, Nicolas Casaretto, Bastien Nay
Version undefined posted 21 February 2024
Posted
Feb 21, 2024
10.26434/chemrxiv-2024-90bjf
 
Category: Catalysis
,
Working Paper
, Title:

Boosting N-Heterocyclic Carbene Radical Organocatalysis with Nickel Chemistry: A Rational Mechanistic Study-based Approach.

, Authors: Ludivine Delfau, Elena Mauro, Jacques Pecaut, David Martin, Eder Tomás-Mendivil
Version undefined posted 21 February 2024
Posted
Feb 21, 2024
10.26434/chemrxiv-2024-4khzz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Aquamarine: Quantum-Mechanical Exploration of Conformers and Solvent Effects in Large Drug-like Molecules

, Authors: Leonardo Rafael Medrano Sandonas, Dries Van Rompaey, Alessio Fallani, Mathias Hilfiker, David Hahn, Laura Perez-Benito, Jonas Verhoeven, Gary Tresadern, Joerg Kurt Wegner, Hugo Ceulemans, Alexandre Tkatchenko
Version undefined posted 21 February 2024
Posted
Feb 21, 2024
10.26434/chemrxiv-2024-685qb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Rapid and complete prediction of Madder natural dyes’ color and properties through computational method

, Authors: Linh TRAN, Romain BERRAUD-PACHE, Maguy JABER
Version undefined posted 21 February 2024
Posted
Feb 21, 2024
10.26434/chemrxiv-2024-tzplt
 
Category: Organic Chemistry
,
Working Paper
, Title:

An open-source advanced maskless synthesizer for light-directed chemical synthesis of large nucleic acid libraries and microarrays

, Authors: Jürgen Behr, Timm Michel, Maya Giridhar, Santra Santhosh, Arya Das, Hamed Sabzalipoor, Tadija Kekić, Etkin Parlar, Igor Ilić, Gisela Ibáñez-Redín, Erika Schaudy, Jory Lietard, Thomas Schletterer, Max Funck, Mark Somoza
Version undefined posted 22 February 2024
Posted
Feb 22, 2024
10.26434/chemrxiv-2024-j4c90
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In vitro evaluation of the antiparasitic activity of p-coumaric acid prenylated derivatives

, Authors: Tatiana Vieira, Júlia Barco, Lucas Paula, Paulo Félix, Jairo Bastos, Lizandra Magalhães, Antônio Crotti
Version undefined posted 22 February 2024
Posted
Feb 22, 2024
10.26434/chemrxiv-2024-9czk6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Toward High Selectivity of Sensor Arrays: Enhanced Adsorption Interaction and Selectivity of Gas Detection (N2, O2, NO, CO, CO2, NO2, SO2, AlH3, NH3, and PH3) on Transition Metal Dichalcogenides (MoS2, MoSe2, and MoTe2)

, Authors: Maciej Jan Szary
Version undefined posted 22 February 2024
Posted
Feb 22, 2024
10.26434/chemrxiv-2024-j1bbs
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

BAT2: An open-source tool for flexible, automated and low cost absolute binding free energy calculations

, Authors: Germano Heinzelmann, David Huggins, Michael Gilson
Version undefined posted 22 February 2024
Posted
Feb 22, 2024
10.26434/chemrxiv-2024-nzt5j-v2
 
Category: Catalysis
,
Review
, Title:

Design of 2D nanomaterials (photo-)electrocatalysts for biomass valorization coupled with H2 production

, Authors: Bahareh Feizi Mohazzab, Kiarash Torabi, Dandan Gao
Version undefined posted 22 February 2024
Posted
Feb 22, 2024
10.26434/chemrxiv-2024-18d58-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Chemical accuracy for ligand-receptor binding Gibbs energies through multi-level SQM/QM calculations

, Authors: Froze Jameel, Matthias Stein
Version undefined posted 22 February 2024
Posted
Feb 22, 2024
10.26434/chemrxiv-2024-x41ts-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Perfluorooxosulfate Salts as SOF₄-Gas-Free Precursors to Multidimensional SuFEx Electrophiles

, Authors: Armir Zogu, Karim Ullah, Stefanos Spanopoulos, Ermal Ismalaj, Wim M. De Borggraeve, Joachim Demaerel
Version undefined posted 22 February 2024
Posted
Feb 22, 2024
10.26434/chemrxiv-2024-c91ln-v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Understanding the Adiabatic Evolution of Surface States in Tetradymite Topological Insulators under Electrochemical Conditions

, Authors: Guorong Weng, William Laderer, Anastassia N. Alexandrova
Version undefined posted 22 February 2024
Posted
Feb 22, 2024
10.26434/chemrxiv-2024-prhbg-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

CNSMolGen: a bidirectional recurrent neural networks based generative model for de novo central nervous system drug design

, Authors: Rongpei Gou, Jingyi Yang, Menghan Guo, Yingjun Chen, Weiwei Xue
Version undefined posted 22 February 2024
Posted
Feb 22, 2024
10.26434/chemrxiv-2024-x4wbl
 
Category: Energy
,
Working Paper
, Title:

Impact of Sr-Containing Secondary Phases on Oxide Conductivity in Solid-Oxide Electrolyzer Cells

, Authors: Andrew Rowberg, Heather Slomski, Namhoon Kim, Nicholas Strange, Brian Gorman, Sarah Shulda, David Ginley, Kyoung Kweon, Brandon Wood
Version undefined posted 22 February 2024
Posted
Feb 22, 2024
10.26434/chemrxiv-2024-gtmx2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quasi-degenerate extension of local N-electron valence state perturbation theory with pair-natural orbital method based on localized virtual molecular orbitals

, Authors: Manami Hayashi, Masaaki Saitow, Kazuma Uemura, Takeshi Yanai
Version undefined posted 22 February 2024
Posted
Feb 22, 2024
10.26434/chemrxiv-2024-7zqx1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The eXact integral simplified time-dependent density functional theory (XsTD-DFT)

, Authors: Marc de Wergifosse, Stefan Grimme
Version undefined posted 22 February 2024
Posted
Feb 22, 2024
10.26434/chemrxiv-2024-4hhmd
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective synthesis of sealutomicin C

, Authors: Stuart Astle, Sean Guggiari, James Frost, Hamish Hepburn, David Klauber, Kirsten Christensen, Jonathan Burton
Version undefined posted 22 February 2024
Posted
Feb 22, 2024
10.26434/chemrxiv-2024-gwdwk
 
Category: Nanoscience
,
Working Paper
, Title:

Spectral and dynamical properties of multiexcitons in semiconductor nanorods

, Authors: Krishan Kumar, Maria Wächtler
Version undefined posted 22 February 2024
Posted
Feb 22, 2024
10.26434/chemrxiv-2024-f1mxj
 
Category: Nanoscience
,
Working Paper
, Title:

Dichotomy between Level Broadening and Level Coupling to Electrodes in Large Area EGaIn Molecular Junctions

, Authors: Ioan Baldea
Version undefined posted 22 February 2024
Posted
Feb 22, 2024
10.26434/chemrxiv-2024-c0nvk
 
Category: Materials Science
,
Working Paper
, Title:

Machine Learning-driven models for predicting CO2 Uptake in Metal-Organic Frameworks (MOFs)

, Authors: Sofiene Achour, Zied Hosni
Version undefined posted 22 February 2024
Posted
Feb 22, 2024
10.26434/chemrxiv-2024-rk4qx
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Highly Selective Drug-Derived Fluorescent Probes for the Cannabinoid Receptor Type 1 (CB1R)

, Authors: Leonard Mach, Anahid Omran, Jara Bouma, Silke Radetzki, David A. Sykes, Wolfgang Guba, Xiaoting Li, Calvin Höffelmeyer, Axel Hentsch, Thais Gazzi, Yelena Mostinski, Malgorzata Wasinska-Kalwa, Fabio de Molnier, Cas van der Horst, Jens Peter von Kries, Marc Vendrell, Tian Hua, Dmitry B. Veprintsev, Laura H. Heitman, Uwe Grether, Marc Nazare
Version undefined posted 22 February 2024
Posted
Feb 22, 2024
10.26434/chemrxiv-2024-xg4x8
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Substituent-dependent spin-state switching in isomeric iron(II) complexes: from bi-stable spin-state switching with T1/2 centred at room temperature to trapped high-spin state

, Authors: Senthil Kumar Kuppusamy, Asato Mizuno, Lea Spieker, Soma Salamon, Benoît Heinrich, Corinne Bailly, Heiko Wende, Mario Ruben
Version undefined posted 22 February 2024
Posted
Feb 22, 2024
10.26434/chemrxiv-2022-mnh4n-v2
 
Category: Polymer Science
,
Review
, Title:

Light-Driven Polymer Recycling to Monomers and Small Molecules

, Authors: Laura Wimberger, Gervase Ng, Cyrille Boyer
Version undefined posted 22 February 2024
Posted
Feb 22, 2024
10.26434/chemrxiv-2024-vgmlz
 
Category: Catalysis
,
Working Paper
, Title:

Trends in C1-C4 Alcohol Oxidation Activity Enhancement for Tunable Silicon Oxide Encapsulated Platinum Electrocatalysts

, Authors: Marissa Beatty, Marlee Herring, Nicole Llewellyn, Lucas Cohen, Alexis Haley, Zhexi Lin, Miguel Modestino, Daniel Esposito
Version undefined posted 22 February 2024
Posted
Feb 22, 2024
10.26434/chemrxiv-2024-z1lwl
 
Category: Catalysis
,
Working Paper
, Title:

Tailoring the surface termination of BiVO4 photoanodes using ammonium metavanadate enhances the solar water oxidation performance

, Authors: Qingjie Wang, Zeyuan Wang, Nan Liao, Salvador Montilla, Maxime Contreras, Néstor Guijarro, Jingshan Luo
Version undefined posted 22 February 2024
Posted
Feb 22, 2024
10.26434/chemrxiv-2024-nt66h
 
Category: Catalysis
,
Working Paper
, Title:

HCat-GNet: An Interpretable Graph Neural Network for Catalysis Optimization

, Authors: Eduardo Alberto Aguilar Bejarano, Grazziela Figueredo, Simon Woodward, Hon Wai Lam, Ender Özcan, Raja Rit
Version undefined posted 22 February 2024
Posted
Feb 22, 2024
10.26434/chemrxiv-2024-zjnkd
 
Category: Materials Chemistry
,
Working Paper
, Title:

Atomically precise inorganic helices with a programmable irrational twist

, Authors: Dmitri Cordova, Kenneth Chua, Tyler Kerr, Toshihiro Aoki, David Knez, Grigorii Skorupskii, Diana Lopez, Joseph Ziller, Dmitry Fishman, Maxx Arguilla
Version undefined posted 22 February 2024
Posted
Feb 22, 2024
10.26434/chemrxiv-2024-n122g
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective Carbon Isotope Exchange

, Authors: Michael Doyle, Odey Bsharat, Anna Sib, Volker Derdau, Rylan Lundgren
Version undefined posted 22 February 2024
Posted
Feb 22, 2024
10.26434/chemrxiv-2024-0bsk9
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Single Atom Editing of the Glycosylated Natural Product Fidaxomicin Improves Acid Stability and Retains Antibiotic Activity

, Authors: Isabella Ferrara, Gleb A. Chesnokov, Silvia Dittmann, Olivier Blacque, Susanne Sievers, Karl Gademann
Version undefined posted 22 February 2024
Posted
Feb 22, 2024
10.26434/chemrxiv-2024-t2cc1
 
Category: Materials Science
,
Review
, Title:

The Case of the Q(5) Raman Line of Carbon Monoxide and its Fitted q-Gaussian Function

, Authors: Amelia Carolina Sparavigna
Version undefined posted 23 February 2024
Posted
Feb 23, 2024
10.26434/chemrxiv-2024-18sbg
 
Category: Organic Chemistry
,
Working Paper
, Title:

For Catching-by-Polymerization Oligo Purification: Scalable Synthesis of the Precursors to the Polymerizable Tagging Phosphoramidites

, Authors: Yipeng Yin, Komal Chillar, Alexander Apostle, Bhaskar Halami, Adikari M. D. N. Eriyagama, Marina Tanasova, Shiyue Fang
Version undefined posted 23 February 2024
Posted
Feb 23, 2024
10.26434/chemrxiv-2024-jcn9d
 
Category: Organic Chemistry
,
Working Paper
, Title:

Remote control of anion binding by CH-based receptors

, Authors: Paulina Jurek, Marek Szymański, Agnieszka Szumna
Version undefined posted 23 February 2024
Posted
Feb 23, 2024
10.26434/chemrxiv-2024-nzc9j
 
Category: Nanoscience
,
Working Paper
, Title:

Cationic Nanoparticle Interactions with Catabolic Cartilage Modify Macrophage Cytokine Production

, Authors: Ula von Mentzer, Fritjof Havemeister, Loise Råberg, Gizem Erensoy, Elin K Esbjörner, Alexandra Stubelius
Version undefined posted 23 February 2024
Posted
Feb 23, 2024
10.26434/chemrxiv-2024-ks1v5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Pepticinnamins N, O and P, cytotoxic non-ribosomal peptides from a Soil-Derived Streptomyces mirabilis P8-A2

, Authors: Ling Ding, Manar Mahmoud, Maria Mahmoud Abboud, Matiss Maleckis, Luciano D. O. Souza, José M. A. Moreira, Charlotte H. Gotfredsen, Tilmann Weber
Version undefined posted 23 February 2024
Posted
Feb 23, 2024
10.26434/chemrxiv-2024-4gjgb
 
Category: Polymer Science
,
Working Paper
, Title:

Nanoscale analysis of plastic contaminants migration in packaging materials and potential leaching into model food systems

, Authors: Paulo G. M. Mileo, Caroline M. Krauter, Jeffrey M. Sanders, Benjamin Coscia, Andrea R. Browning, Matthew D. Halls
Version undefined posted 23 February 2024
Posted
Feb 23, 2024
10.26434/chemrxiv-2024-x38f5-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cu(I)-Catalyzed Atropselective Heterobiaryl Coupling Employing Umpoled Indoles

, Authors: Nguyen H. Nguyen, Sanghyup Seo, Jiwon Jang, Hyunwoo Kim, Seunghoon Shin
Version undefined posted 23 February 2024
Posted
Feb 23, 2024
10.26434/chemrxiv-2024-4hksp
 
Category: Materials Science
,
Working Paper
, Title:

Printing Green: Microalgae-based materials for 3D printing with light

, Authors: Clara Vazquez-Martel, Lilliana Florido Martins, Elisa Genthner, Carlos Almeida, Antera Martel Quintana, Martin Bastmeyer, Juan Luis Gómez Pinchetti, Eva Blasco
Version undefined posted 23 February 2024
Posted
Feb 23, 2024
10.26434/chemrxiv-2024-s98nt
 
Category: Catalysis
,
Working Paper
, Title:

Chemoenzymatic one-pot cascade for the construction of asymmetric C-C and C-P bonds via formal C-H activation

, Authors: Christian Ascaso-Alegre, Raquel P. Herrera, Juan Mangas-Sanchez
Version undefined posted 23 February 2024
Posted
Feb 23, 2024
10.26434/chemrxiv-2024-s8m73
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Azophosphines: Synthesis, Structure and Coordination Chemistry

, Authors: Emma Jordan, Ethan Calder, Holly Adcock, Louise Male, Martin Nieger, Chris Slootweg, Andrew Jupp
Version undefined posted 23 February 2024
Posted
Feb 23, 2024
10.26434/chemrxiv-2024-4kmw8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Modeling Exciton Transport in Organic Semi-conductors Using Machine Learned Hamiltonian and its Gradients

, Authors: Farhad Ghalami, Philipp M. Dohmen, Mila Krämer, Marcus Elstner, Weiwei Xie
Version undefined posted 23 February 2024
Posted
Feb 23, 2024
10.26434/chemrxiv-2024-j0cq8
 
Category: Catalysis
,
Review
, Title:

Ultrafast electronic and vibrational spectroscopy of electrochemical transformations on a metal-oxide surface during oxygen evolution from water

, Authors: Tanja Cuk, Xihan Chen, Suryansh Singh, Michael Paolino, James Stewart, Ilya Vinogradov
Version undefined posted 23 February 2024
Posted
Feb 23, 2024
10.26434/chemrxiv-2024-rzgp3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Rapid Prediction of Conformationally-Dependent DFT-Level Descriptors using Graph Neural Networks for Carboxylic Acids and Alkyl Amines

, Authors: Brittany Haas, Melissa Hardy, Shree Sowndarya S. V., Keir Adams, Connor Coley, Robert Paton, Matthew Sigman
Version undefined posted 23 February 2024
Posted
Feb 23, 2024
10.26434/chemrxiv-2024-m5bpn
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Proximity Graph Networks: Predicting Ligand Affinity with Message Passing Neural Networks

, Authors: Zachary J. Gale-Day, Laura Shub, Kangway V. Chuang, Michael J. Keiser
Version undefined posted 23 February 2024
Posted
Feb 23, 2024
10.26434/chemrxiv-2024-hznxh
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Improving the chemical profiling of complex natural extracts by joint 13C NMR and LC-HRMS2 analysis and the querying of in silico generated chemical databases

, Authors: Julien CORDONNIER, Simon REMY, Alexis Kotland, Ritchy LEROY, Pierre DARME, Benjamin Bertaux, Charlotte Sayagh, Agathe Martinez, Nicolas Borie, Jane HUBERT, Dominique Aubert, Isabelle Villena, Jean-Marc Nuzillard, Jean-Hugues Renault
Version undefined posted 23 February 2024
Posted
Feb 23, 2024
10.26434/chemrxiv-2024-rkb6b
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Traversing Chemical Space with Active Deep Learning: A Computational Framework for Low-data Drug Discovery

, Authors: Derek van Tilborg, Francesca Grisoni
Version undefined posted 23 February 2024
Posted
Feb 23, 2024
10.26434/chemrxiv-2023-wgl32-v3
 
Category: Materials Science
,
Working Paper
, Title:

Event Tracking: A systematic method for analyzing nucleation and growth in hierarchical self-assembly

, Authors: Argha Chakraborty, Rumela Adhikary, Sangeeta Das, Avisek Das
Version undefined posted 23 February 2024
Posted
Feb 23, 2024
10.26434/chemrxiv-2024-zk9qv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Obtaining Robust Density Functional Tight Binding Parameters for Solids Across the Periodic Table

, Authors: Mengnan Cui, Karsten Reuter, Johannes T. Margraf
Version undefined posted 23 February 2024
Posted
Feb 23, 2024
10.26434/chemrxiv-2024-d0cff
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Bio produced nanoparticles load into extracellular vesicles and support horizontal transfer of therapeutic antimiR

, Authors: Parastoo Pourali, Milan Svoboda, Veronika Benson
Version undefined posted 23 February 2024
Posted
Feb 23, 2024
10.26434/chemrxiv-2024-75npw
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Development of analytic gradients for the Huzinaga quantum embedding method and its applications to large-scale hybrid and double hybrid DFT forces

, Authors: Jozsef Csoka, Bence Hegely, Peter Nagy, Mihaly Kallay
Version undefined posted 23 February 2024
Posted
Feb 23, 2024
10.26434/chemrxiv-2024-n4zhb
 
Category: Catalysis
,
Working Paper
, Title:

Transition Metal-Free Catalytic C−H Zincation and C−H Alumination

, Authors: Milan Bisai, Justyna Losiewicz, Lia Sotorrios, Gary Nichol, Andrew Dominey, Michael Cowley, Stephen Thomas, Stuart Macgregor, Michael Ingleson
Version undefined posted 23 February 2024
Posted
Feb 23, 2024
10.26434/chemrxiv-2024-fqgr8
 
Category: Physical Chemistry
,
Working Paper
, Title:

Formation of the oxyl’s potential energy surface by the spectral kinetics of a vibrational mode

, Authors: Tanja Cuk, James Stewart, Paul Zayka, Christen Courter
Version undefined posted 26 February 2024
Posted
Feb 26, 2024
10.26434/chemrxiv-2024-dx2nv
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The structure and phase transformations in fumed transition alumina by X-ray diffraction and solid-state NMR

, Authors: Jamal Nasir, Franz Schmidt, Frank Menzel, Jörn Schmedt auf der Günne
Version undefined posted 26 February 2024
Posted
Feb 26, 2024
10.26434/chemrxiv-2024-2ps34-v2
 
Category: Catalysis
,
Working Paper
, Title:

Modeling the initiation phase of the catalytic cycle in the glycyl-radical enzyme benzylsuccinate synthase

, Authors: Maciej Szaleniec, Gabriela Oleksy, Anna Sekuła, Ivana Aleksić, Rafał Pietras, Marcin Sarewicz, Kai Krӓmer, Antonio J. Pierik, Johann Heider
Version undefined posted 26 February 2024
Posted
Feb 26, 2024
10.26434/chemrxiv-2024-p12qz
 
Category: Organic Chemistry
,
Working Paper
, Title:

Oxidation of benzylic alcohols to carbonyls using N heterocyclic stabilized λ3-iodanes

, Authors: Thomas Kuczmera, Pim Puylaert, Boris Johannes Nachtsheim
Version undefined posted 26 February 2024
Posted
Feb 26, 2024
10.26434/chemrxiv-2024-t3b6h
 
Category: Organic Chemistry
,
Working Paper
, Title:

Triple-Dearomative Photocycloaddition – A Strategy to Construct Novel Caged Molecular Frameworks

, Authors: Kaijie Ji, Jayachandran Parthiban, Steffen Jockusch, Jayaraman Sivaguru, John Porco, Jr.
Version undefined posted 26 February 2024
Posted
Feb 26, 2024
10.26434/chemrxiv-2024-150z3-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Selective phosphate removal with manganese oxide composite anion exchange membranes in membrane capacitive deionization

, Authors: Bin Yang, Xiaoliu Zhang, Bharat Shrimant, Tanmay Kulkarni, Revati Kumar, Christopher Arges
Version undefined posted 26 February 2024
Posted
Feb 26, 2024
10.26434/chemrxiv-2024-t2gks-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

COMPAS-3: a Data Set of peri-Condensed Polybenzenoid Hydrocarbons

, Authors: Alexandra Wahab, Renana Gershoni-Poranne
Version undefined posted 26 February 2024
Posted
Feb 26, 2024
10.26434/chemrxiv-2024-hk34t
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Fragmenstein: predicting protein-ligand structures of compounds derived from known crystallographic fragment hits using a strict conserved-binding–based methodology

, Authors: Matteo P. Ferla, Rubén Sánchez-García, Rachael E. Skyner, Stefan Gahbauer, Jenny C. Taylor, Frank von Delft, Brian D. Marsden, Charlotte M. Deane
Version undefined posted 26 February 2024
Posted
Feb 26, 2024
10.26434/chemrxiv-2024-17w01
 
Category: Catalysis
,
Working Paper
, Title:

Chemocatalytic Conversion of Dinitrogen to Ammonia Mediated by a Tungsten Complex

, Authors: Felix Tuczek, Anna-Marlene Vogt, Tobias Adrian Engesser, Jan Krahmer, Niels Michaelis, Mareike Pfeil, Jannik Junge, Christian Näther, Nicolas Le Poul
Version undefined posted 26 February 2024
Posted
Feb 26, 2024
10.26434/chemrxiv-2024-02bp6
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Molecular Fingerprints Optimization for Enhanced Predictive Modeling

, Authors: Viktoriia Turkina, Melanie R.W. Messih, Etienne Kant, Jelle Gringhuis, Annemieke Petrignani, Garry Corthals, Jake W. O'Brien, Saer Samanipour
Version undefined posted 26 February 2024
Posted
Feb 26, 2024
10.26434/chemrxiv-2024-zr2vr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accurate first-principles simulation for the response of 2D chemiresistive gas sensors

, Authors: Li Shuwei, Liang Zhang
Version undefined posted 26 February 2024
Posted
Feb 26, 2024
10.26434/chemrxiv-2024-vll5v-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

What is the appropriate data representation of electrochemical impedance spectroscopy in machine-learning analysis?

, Authors: Jingwen Sun, Weitong Zhang, Yuanzhou Chen, Benjamin Hoar, Hongyuan Sheng, Jenny Yang, Cyrille Costentin, Quanquan Gu, Chong Liu
Version undefined posted 26 February 2024
Posted
Feb 26, 2024
10.26434/chemrxiv-2024-mdpw8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Coarse-Grained Simulation of mRNA-Loaded Lipid Nanoparticle Self-Assembly

, Authors: Douglas Grzetic, Nicholas Hamilton, John Shelley
Version undefined posted 26 February 2024
Posted
Feb 26, 2024
10.26434/chemrxiv-2024-6x271
 
Category: Materials Science
,
Review
, Title:

Machine learning in materials research: developments over the last decade and challenges for the future

, Authors: Anubhav Jain
Version undefined posted 26 February 2024
Posted
Feb 26, 2024
10.26434/chemrxiv-2024-x6spt
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovering Cell-targeting Ligands and the Cell Surface Receptors via Selection of DNA-encoded Chemical Libraries (DELs) against Cancer Cells without Predefined Targets

, Authors: Yuhan Gui, Rui Hou, Yuchen Huang, Yu Zhou, Shihao Liu, Ling Meng, Ying Li, Fong Sang Lam, Clara Shania Wong, Chan Tat Yin, Gang Li, Xiaojie Lu, Xiaoyu Li
Version undefined posted 26 February 2024
Posted
Feb 26, 2024
10.26434/chemrxiv-2024-3mrz3
 
Category: Polymer Science
,
Working Paper
, Title:

Bifunctional and Recyclable Polyesters by Chemoselective Ring-Opening Polymerization of a δ-Lactone Derived from CO2 and Butadiene

, Authors: Jinbo Zhang, Lihang Jiang, Shaofeng Liu, Junhao Shen, Pierre Braunstein, Yong Shen, Xiaohui Kang, Zhibo Li
Version undefined posted 26 February 2024
Posted
Feb 26, 2024
10.26434/chemrxiv-2024-0p22l
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Learning QM/MM Potential using Equivariant Multiscale Model

, Authors: Yao-Kun Lei, Kiyoshi Yagi, Yuji Sugita
Version undefined posted 26 February 2024
Posted
Feb 26, 2024
10.26434/chemrxiv-2024-80d93
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

An exceptional fluorescence turn-on nucleoside: Lighting up single-stranded DNA with constant brightness regardless neighboring bases

, Authors: Jinsi Li, Lei He, Junlin Wen, Chenghe Xiong, Jingwei Zhou, Chenguang Lou, Xiaoluo Huang, Hui Mei, Xin Ming
Version undefined posted 26 February 2024
Posted
Feb 26, 2024
10.26434/chemrxiv-2024-9kwg3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Single-benzene-based clickable fluorophores for in vitro and in vivo bioimaging

, Authors: Raja Mohanrao, Clyde S. Pinto, Andrejus Suchenko, Guy J. Clarkson, Martin Wills, Stefan Roesner, Michael Shipman, Mohan K. Balasubramanian
Version undefined posted 26 February 2024
Posted
Feb 26, 2024
10.26434/chemrxiv-2024-s1fzw
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure-based design of seed-competent proteomimetic macrocycles derived from 4R tauopathic folds

, Authors: Isaac Angera, Xueyong Xu, Benjamin Rajewski, Grace Hallinan, Bernardino Ghetti, Ruben Vidal, Wen Jiang, Juan Del Valle
Version undefined posted 26 February 2024
Posted
Feb 26, 2024
10.26434/chemrxiv-2024-l7zgc
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Structure-Activity Relationships of Glucose-based PdII-Bis(NHC) Complexes in a model Suzuki-Miyaura Reaction

, Authors: Hannes Ziems, Mirai Komabayashi, Paul Lehmann, Alexander Villinger, Stefan Jopp
Version undefined posted 26 February 2024
Posted
Feb 26, 2024
10.26434/chemrxiv-2024-c4z9r
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

The channel flow of a real shear thickening fluid using the Lattice Boltzmann Simulation and the Theoretical Model

, Authors: Garima Vishal, Ashish Garg, Jayati Sarkar, Sudip K. Pattanayek
Version undefined posted 26 February 2024
Posted
Feb 26, 2024
10.26434/chemrxiv-2023-zk1nn-v2
 
Category: Materials Science
,
Working Paper
, Title:

Room Temperature Phosphorescent Nanofiber Membranes by Bio-fermentation

, Authors: Xiaolin Nie, Junyi Gong, Zeyang Ding, Bo Wu, Feng Gao, Guoqing Zhang, Parvej Alam, Yu Xiong, Zheng Zhao, Zijie Qiu, Ben Zhong Tang
Version undefined posted 26 February 2024
Posted
Feb 26, 2024
10.26434/chemrxiv-2023-0d815-v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Hydrophilic interaction chromatography coupled to ultraviolet photodissociation affords identification, localization, and relative quantitation of glycans on intact glycoproteins

, Authors: Virginia James, Annika A.M. van der Zon, Edwin Escobar, Andrea F. G. Gargano, Jennifer Brodbelt
Version undefined posted 26 February 2024
Posted
Feb 26, 2024
10.26434/chemrxiv-2024-zpbr5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Catalytic Ortho C-H Methylation and Trideuteromethylation of Ar-ylthianthrenium Salts via the Catellani Strategy

, Authors: Chen Chen, Xiao-Xu Zhang, Zi-Yi Wang, Chunjie Ni, Bolin Zhu
Version undefined posted 26 February 2024
Posted
Feb 26, 2024
10.26434/chemrxiv-2024-mzb6x
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Taming Negative-Ion Resonances using Non-Local Exchange- Correlation Functionals

, Authors: Abhisek Ghosal, Pulkit Joshi, Vamsee Voora
Version undefined posted 26 February 2024
Posted
Feb 26, 2024
10.26434/chemrxiv-2024-175zd
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational screening of hydrophobic zeolites for the removal of emerging organic contaminants from water

, Authors: Jakob Brauer, Michael Fischer
Version undefined posted 26 February 2024
Posted
Feb 26, 2024
10.26434/chemrxiv-2024-90fx8-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Cationic Polaron Delocalization in Porphyrin Nanoribbons

, Authors: Sebastian Kopp, Jie-Ren Deng, Ashley Redman, Henrik Gotfredsen, Robert Jacobs, Harry Anderson, Christianne Timmel
Version undefined posted 26 February 2024
Posted
Feb 26, 2024
10.26434/chemrxiv-2024-3l5bg-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cobalt-Catalyzed Domino Transformations via Enantioselective C–H Activation/Nucleophilic [3+2] Annulation Towards Chiral Bridged Bicycles

, Authors: Fan-Rui Huang, Qi-Jun Yao, Peng Zhang, Ming-Ya Teng, Jia-Hao Chen, Lu-Chen Jiang, Bing-Feng Shi
Version undefined posted 27 February 2024
Posted
Feb 27, 2024
10.26434/chemrxiv-2024-7j0wl
 
Category: Materials Chemistry
,
Working Paper
, Title:

Binary molecular design for oriented crystalline film and so-lution-processed interdigitated hole injection layer in quan-tum dot LED devices

, Authors: Shota Fukuma, Wataru Sato, Akinori Takasugi, Pushi Wang, Rui Shang, Eiichi Nakamura
Version undefined posted 27 February 2024
Posted
Feb 27, 2024
10.26434/chemrxiv-2024-gpwv8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

emle-engine: a flexible electrostatic machine learning embedding package for multiscale molecular dynamics simulations

, Authors: Kirill Zinovjev, Lester Hedges, Rubén Montagud Andreu, Christopher Woods, Iñaki Tuñón, Marc W. van der Kamp
Version undefined posted 27 February 2024
Posted
Feb 27, 2024
10.26434/chemrxiv-2023-6rng3-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Free Energy Density of a Fluid and its Role in Solvation and Binding

, Authors: Michael K. Gilson, Tom Kurtzman
Version undefined posted 27 February 2024
Posted
Feb 27, 2024
10.26434/chemrxiv-2023-xghmd-v4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Examining DNA Structures with In-droplet Hydrogen/Deuterium Exchange Mass Spectrometry

, Authors: Kushani Attanayake, Sultan Mahmud, Chandrima Banerjee, Daud Sharif, Mohammad Rahman, Sandra Majuta, Anthony DeBastiani, Mst Nigar Sultana, Samira Hajian Foroushani, Chong Li, Peng Li, Stephen Valentine
Version undefined posted 27 February 2024
Posted
Feb 27, 2024
10.26434/chemrxiv-2022-csn3m-v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Comments on “Does φ-Aromaticity exist in prismatic {Bi6}-based clusters?”

, Authors: Benjamin Peerless, Andreas Schmidt, Yannick J. Franzke, Stefanie Dehnen
Version undefined posted 27 February 2024
Posted
Feb 27, 2024
10.26434/chemrxiv-2023-p0f1s-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Selective and Sensitive Hg2+ Aminonaphthalimide-aza-crown-ether Cellular Chemosensor

, Authors: Reagan L. Miller, Alena Denisenko, Pawan Thapa, Thanh T. Vuong, Austin Carlson, Nil K. Pandey, Wei Chen, Benjamin J. P. Jones, Frank W. Foss Jr.
Version undefined posted 27 February 2024
Posted
Feb 27, 2024
10.26434/chemrxiv-2023-lt9l0-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Capture-and-release of a sulfoquinovose-binding protein on sulfoquinovose-modified agarose

, Authors: Thimali Arumapperuma, Alexander Snow, Mihwa Lee, Mahima Sharma, Yunyang Zhang, James Lingford, Ethan Goddard-Borger, Gideon Davies, Spencer Williams
Version undefined posted 27 February 2024
Posted
Feb 27, 2024
10.26434/chemrxiv-2024-83h6h-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

High-throughput Quantum Theory of Atoms in Molecules (QTAIM) for Geometric Deep Learning of Molecular and Reaction Properties

, Authors: Santiago Vargas, Winston Gee, Anastassia Alexandrova
Version undefined posted 27 February 2024
Posted
Feb 27, 2024
10.26434/chemrxiv-2024-wlx21
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Rapid Flow-Based Synthesis of Post-Translationally Modified Peptides and Proteins: A Case Study on MYC’s Transactivation Domain

, Authors: Elyse T. Williams, Kevin Schiefelbein, Matthias Schuster, Ikhlas M. M. Ahmed, Marije De Vries, Rebecca Beveridge, Oliver Zerbe, Nina Hartrampf
Version undefined posted 27 February 2024
Posted
Feb 27, 2024
10.26434/chemrxiv-2024-mfpkx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Mode Evolution Metric to Extract Converged Reaction Coordinates for Biomolecular Conformational Transitions

, Authors: Mitradip Das, Ravindra Venkatramani
Version undefined posted 27 February 2024
Posted
Feb 27, 2024
10.26434/chemrxiv-2024-x93r1
 
Category: Catalysis
,
Working Paper
, Title:

Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions

, Authors: Thanapat Worakul, Rubén Laplaza, Shubhajit Das, Matthew Wodrich, Clemence Corminboeuf
Version undefined posted 27 February 2024
Posted
Feb 27, 2024
10.26434/chemrxiv-2024-j79s3
 
Category: Nanoscience
,
Working Paper
, Title:

Highly Stable CsPbBr3@MoS2 Nanostructures: Synthesis and Optoelectronic Properties Towards Implementation into Solar Cells

, Authors: Achiad Goldreich, Jonathan Prilusky, Neena Prasad, Lena Yadgarov
Version undefined posted 27 February 2024
Posted
Feb 27, 2024
10.26434/chemrxiv-2024-zpfbx
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Achieving Ambient Stability and Suppressing Spin-Phonon Coupling in Dyprosocenium SIMs via MOF Encapsulation

, Authors: Gopalan Rajaraman, Reshma Jose, Garima Bangar, Rajanikanta Rana
Version undefined posted 27 February 2024
Posted
Feb 27, 2024
10.26434/chemrxiv-2024-n74xl
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational Investigation on Adsorption and Activation of Atmospheric Pollutants CO, NO and SO on Small Cobalt Clusters

, Authors: Muhammad Shabeeb, Surajit Maity
Version undefined posted 27 February 2024
Posted
Feb 27, 2024
10.26434/chemrxiv-2024-pch7t
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Preparation and characterization of a mesoporous silica-based copolymer loaded with bis(2-ethylhexyl) phosphate for the efficient separation of trace radium from natural thorium

, Authors: Xuexiang He, Linyuan Liao, Jing Tang, Lidan Lv, Dongqiao He, Xiangbiao Yin, Wenlong Li, Yuezhou Wei, Shunyan Ning, Lifeng Chen
Version undefined posted 27 February 2024
Posted
Feb 27, 2024
10.26434/chemrxiv-2024-0rwww
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Photocatalysis with Chalcogen Bonds

, Authors: Mikołaj Jan Janicki, Rafał Szabla
Version undefined posted 27 February 2024
Posted
Feb 27, 2024
10.26434/chemrxiv-2024-kc2dx
 
Category: Nanoscience
,
Working Paper
, Title:

DNA-origami-armored DNA condensates

, Authors: Nagi Yamashita, Yusuke Sato, Yuki Suzuki, Daisuke Ishikawa, Masahiro Takinoue
Version undefined posted 27 February 2024
Posted
Feb 27, 2024
10.26434/chemrxiv-2024-njhv3
 
Category: Catalysis
,
Working Paper
, Title:

Benchmarking water adsorption on metal surfaces with ab-initio molecular dynamics

, Authors: Mianle Xu, Sihang Liu, Sudarshan Vijay, Thomas Bligaard, Georg Kastlunger
Version undefined posted 27 February 2024
Posted
Feb 27, 2024
10.26434/chemrxiv-2024-p3qc0
 
Category: Physical Chemistry
,
Working Paper
, Title:

Cation dependence of enniatin B/membrane-interactions assessed using surface-enhanced infrared absorption spectroscopy

, Authors: Barbara Daiana Gonzalez, Enrico Forbrig, Guiyang Yao, Patrycja Kielb, Maria Andrea Mroginski, Peter Hildebrandt, Jacek Kozuch
Version undefined posted 27 February 2024
Posted
Feb 27, 2024
10.26434/chemrxiv-2024-qdmfh
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Functionalised Al(III) metal organic frameworks for fluorescence sensing of nitroaromatic vapours

, Authors: Amina Haj-Yahya, Dimitra Kouskouki, Antigoni G. Margellou, Evangelos K. Andreou, Gerasimos S. Armatas, Theodore Lazarides
Version undefined posted 27 February 2024
Posted
Feb 27, 2024
10.26434/chemrxiv-2024-dlpcs
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Electrochemical Surface Plasmon Resonance Sensing using a van der Waals Heterostructure

, Authors: Robert Jungnickel, Kannan Balasubramanian
Version undefined posted 27 February 2024
Posted
Feb 27, 2024
10.26434/chemrxiv-2024-z82f7
 
Category: Materials Chemistry
,
Working Paper
, Title:

Electric Field Effects in Flash Joule Heating Synthesis

, Authors: Lucas Eddy, Shichen Xu, Changhao Liu, Phelecia Scotland, Weiyin Chen, Jacob Beckham, Bárbara Damasceno, Chi Choi, Karla Silva, Alexander Lathem, Yimo Han, Xinfang Zhang, Yufeng Zhao, James Tour
Version undefined posted 27 February 2024
Posted
Feb 27, 2024
10.26434/chemrxiv-2024-05st6
 
Category: Physical Chemistry
,
Working Paper
, Title:

Photoresponsive Arylazopyrazole Surfactant/PDADMAC Mixtures: Reversible Control of Bulk and Interfacial Properties

, Authors: Michael Hardt, Christian Honnigfort, Javier Carrascosa-Tejedor, Marius Braun, Samuel Winnall, Dana Glikman, Philipp Gutfreund, Richard A. Campbell, Bjoern Braunschweig
Version undefined posted 27 February 2024
Posted
Feb 27, 2024
10.26434/chemrxiv-2023-wfx5d-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Study on the Transient Absorption Spectroscopy of a D-π-A Structure Aggregation-Induced Emission Luminogen and Its Photodynamic Therapy Application

, Authors: Siwei Zhang, junqiao Wang, Zaiyu Wang, Ming Shao, Chen Zhang, Jianwei Sun, Jacky Lam, Ben Zhong Tang
Version undefined posted 28 February 2024
Posted
Feb 28, 2024
10.26434/chemrxiv-2024-wxfhv
 
Category: Polymer Science
,
Working Paper
, Title:

Kinetic Resolution Polymerization Enabled Chemical Synthesis of Perfectly Isotactic Polythioesters

, Authors: Kun Li, Jing-Liang Cheng, Meng-Yuan Wang, Wei Xiong, Hao-Yi Huang, Liang-Wen Feng, Zhongzheng Cai, Jian-Bo Zhu
Version undefined posted 28 February 2024
Posted
Feb 28, 2024
10.26434/chemrxiv-2024-h01cp
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Pressure-driven batch distillation optimal control for acetone-methanol separation

, Authors: Marija Stojkovic
Version undefined posted 28 February 2024
Posted
Feb 28, 2024
10.26434/chemrxiv-2022-r30p2-v3
 
Category: Nanoscience
,
Working Paper
, Title:

Preparation of tunable Cu-Ag nanostructures by electrodeposition in a deep eutectic solvent

, Authors: Elena Plaza-Mayoral, Kim Nicole Dalby, Hanne Falsig, Ib Chorkendorff, Paula Sebastian-Pascual, Maria Escudero-Escribano
Version undefined posted 28 February 2024
Posted
Feb 28, 2024
10.26434/chemrxiv-2024-lckq9-v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Comprehensive Polyphenolic Profiling of Nine Distinct Plants and Edible Mushrooms by Targeted and Untargeted LC-(HR)MS(/MS)

, Authors: Ian Oesterle, Matthias Pretzler, Annette Rompel, Benedikt Warth
Version undefined posted 28 February 2024
Posted
Feb 28, 2024
10.26434/chemrxiv-2023-phq9f-v2
 
Category: Energy
,
Working Paper
, Title:

A unified charge storage mechanism to rationalize the electrochemical behavior of quinone-based organic electrodes in aqueous rechargeable batteries

, Authors: Wenkang WANG, Véronique BALLAND, Mathieu BRANCA, Benoît LIMOGES
Version undefined posted 28 February 2024
Posted
Feb 28, 2024
10.26434/chemrxiv-2024-336rz-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Chemically Recyclable, High Molar Mass Polyoxazolidinones via Ring Opening Metathesis Polymerization

, Authors: Arpan Pal, Allison Wong, Jessica Lamb
Version undefined posted 28 February 2024
Posted
Feb 28, 2024
10.26434/chemrxiv-2024-xprjf
 
Category: Materials Science
,
Working Paper
, Title:

Annotating Materials Science Text: A Semi-Automated Approach for Crafting Outputs with Gemini Pro

, Authors: Hasan M Sayeed, Trupti Mohanty, Taylor Sparks
Version undefined posted 28 February 2024
Posted
Feb 28, 2024
10.26434/chemrxiv-2024-173dp
 
Category: Physical Chemistry
,
Working Paper
, Title:

Electron Transfer Enhanced by Minimal Energy Offset at Organic Semiconductor Interface

, Authors: Hiroto Iwasaki, Keisuke Fujimoto, Koki Banno, Qing-jun Shui, Yutaka Majima, Masaki Takahashi, Seiichiro Izawa
Version undefined posted 28 February 2024
Posted
Feb 28, 2024
10.26434/chemrxiv-2024-fx03q
 
Category: Polymer Science
,
Working Paper
, Title:

Ring-opening polymerization of Amino Acid N‑Carboxyanhydrides with Unprotected/Reactive Side Groups. II. L‑Hydroxyproline N‑Carboxyanhydride

, Authors: Letian Wang, Xinyi Zhu, Chenming Tang, Xiaodong Jing, Yahui He, Hua Lu
Version undefined posted 28 February 2024
Posted
Feb 28, 2024
10.26434/chemrxiv-2024-k9w3s
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Friedel-Crafts Benzylations Mediated by FeCl3-based Deep Eutectic Solvents. Access to Substituted 1,1-diarylalkanes using Activated and Deactivated Electrophiles

, Authors: Alejandro Presa Soto, Marina Ramos-Martín, Joaquín García-Álvarez
Version undefined posted 28 February 2024
Posted
Feb 28, 2024
10.26434/chemrxiv-2024-pvzsr
 
Category: Organic Chemistry
,
Working Paper
, Title:

Linear Amine-Linked Oligo-BODIPYs: Convergent Access via Buchwald-Hartwig Coupling

, Authors: Sebastian H. Röttger, Lukas J. Patalag, Felix Hasenmaile, Lukas Milbrandt, Burkhard Butschke, Peter G. Jones, Daniel B. Werz
Version undefined posted 28 February 2024
Posted
Feb 28, 2024
10.26434/chemrxiv-2024-1l0sn
 
Category: Catalysis
,
Working Paper
, Title:

Effects of the Y432S Cancer-Associated Variant on the Reaction Mechanism of Human DNA Polymerase κ

, Authors: Yazdan Maghsoud, Arkanil Roy, Emmett M. Leddin, G. Andrés Cisneros
Version undefined posted 28 February 2024
Posted
Feb 28, 2024
10.26434/chemrxiv-2024-ksg1l
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Practical Synthesis and X-Ray Crystal Structure of (E)-4-(1-naphthylvinyl)pyridine and Related Compounds

, Authors: James G. D. Moffat, Victoria N. P. Pham-Tran, Katherine M. Marczenko
Version undefined posted 28 February 2024
Posted
Feb 28, 2024
10.26434/chemrxiv-2024-21063
 
Category: Analytical Chemistry
,
Working Paper
, Title:

(Semi-) Automatic Review Process for Common Compound Characterization Data in Organic Synthesis

, Authors: Yu-Chieh Huang, Pierre Tremouilhac, Stefan Kuhn, Pei-Chi Huang, Chia-Lin Lin, Nils Schlörer, Oskar Taubert, Markus Götz, Nicole Jung, Stefan Bräse
Version undefined posted 28 February 2024
Posted
Feb 28, 2024
10.26434/chemrxiv-2024-1r9tb
 
Category: Analytical Chemistry
,
Working Paper
, Title:

PROSAC as a selection tool for SO-PLS regression: a strategy for multi-block data fusion

, Authors: Jose Antonio Diaz-Olivares, Ryad Bendoula, Wouter Saeys, Maxime Ryckewaert, Ines Adriaens, Xinyue Fu, Matti Pastell, Jean-Michel Roger, Ben Aernouts
Version undefined posted 28 February 2024
Posted
Feb 28, 2024
10.26434/chemrxiv-2024-r57wp
 
Category: Organic Chemistry
,
Working Paper
, Title:

Controlling Rates and Reversibilities of Elimination Reactions of Hydroxybenzylammoniums by Tuning Dearomatization Energies

, Authors: Zihuan Fu, Joseph Treacy, Brock Hosier, Kendall Houk, Heather Maynard
Version undefined posted 28 February 2024
Posted
Feb 28, 2024
10.26434/chemrxiv-2024-fvbdh
 
Category: Nanoscience
,
Working Paper
, Title:

Understanding, mimicking and mitigating radiolytic damage to polymers in liquid phase transmission electron microscopy

, Authors: Hanglong Wu, Hongyu Sun, Roy Oerlemans, Siyu Li, Jingxin Shao, Jianhong Wang, Rick Joosten, Xianwen Lou, Yingtong Luo, Loai Abdelmohsen, Hugo Pérez Garza, Jan van Hest, Heiner Friedrich
Version undefined posted 28 February 2024
Posted
Feb 28, 2024
10.26434/chemrxiv-2024-n8qsp
 
Category: Materials Chemistry
,
Working Paper
, Title:

Unravelling guest dynamics in crystalline molecular organics using solid-state NMR and molecular dynamics simulation

, Authors: Valentina Erastova, Ivana Evans, William Glossop, Songül Guryel, Paul Hodgkinson, Hannah Kerr, Vasily Oganesyan, Lorna Softley, Helen Wickins, Mark Wilson
Version undefined posted 28 February 2024
Posted
Feb 28, 2024
10.26434/chemrxiv-2024-wgz7k
 
Category: Catalysis
,
Working Paper
, Title:

Structural reconstruction of cobalt and ferrocene-based metal-organic framework during electrochemical oxygen evolution reaction

, Authors: Thomas Doughty, Andrea Zingl, Maximilian Wünschek, Christian Pichler, Matthew B. Watkins, Souvik Roy
Version undefined posted 28 February 2024
Posted
Feb 28, 2024
10.26434/chemrxiv-2024-vlqz5-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Directed Evolution of Protoglobin Optimizes the Enzyme Electric Field

, Authors: Shobhit S. Chaturvedi, Santiago Vargas, Pujan Ajmera, Anastassia N. Alexandrova
Version undefined posted 28 February 2024
Posted
Feb 28, 2024
10.26434/chemrxiv-2024-2vxrq
 
Category: Physical Chemistry
,
Working Paper
, Title:

Ultrafast Formation of Charge Transfer Trions at Molecular-Doped 2D MoS2 Interfaces

, Authors: Yuancheng Jing, Kangkai Liang, Nicole Muir, Hao Zhou, Zhehao Li, Joseph Palasz, Jonathan Sorbie, Chenglai Wang, Scott Cushing, Clifford Kubiak, Zdeněk Sofer, Shaowei Li, Wei Xiong
Version undefined posted 28 February 2024
Posted
Feb 28, 2024
10.26434/chemrxiv-2024-z4jcx
 
Category: Polymer Science
,
Working Paper
, Title:

Electrochemical Synthesis of Polyaniline Zinc and Iron Oxide Composites and their Use in Energy Storage Applications

, Authors: Imran Khan, Anwar ul Haq Ali Shah, Salma Bilal, Philipp Röse
Version undefined posted 28 February 2024
Posted
Feb 28, 2024
10.26434/chemrxiv-2024-hp2ww
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective Paternò–Büchi Reactions: Strategic Application of a Triplet Rebound Mechanism for Asymmetric Photocatalysis

, Authors: Jesse Kidd, Tahoe Fiala, Wesley Swords, Yerin Park, Kent Meyer, Kyana Sanders, Ilia Guzei, John Wright, Tehshik Yoon
Version undefined posted 28 February 2024
Posted
Feb 28, 2024
10.26434/chemrxiv-2024-b5llr
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Identification of reaction network hypotheses for complex feedstocks from spectroscopic measurements with minimal human intervention

, Authors: Karthik Srinivasan, Anjana Puliyanda, Vinay Prasad
Version undefined posted 28 February 2024
Posted
Feb 28, 2024
10.26434/chemrxiv-2024-fdbqb
 
Category: Analytical Chemistry
,
Review
, Title:

Advances in mass spectrometry-enabled multiomics at single-cell resolution

, Authors: Rashmi Kumar, Kevin Zemaitis, James Fulcher, Ljiljana Pasa-Tolic
Version undefined posted 29 February 2024
Posted
Feb 29, 2024
10.26434/chemrxiv-2024-gmw9l
 
Category: Catalysis
,
Working Paper
, Title:

Silver-Free, F+-enabled Pd-Catalyzed C–H Arylation at Room Temperature Using Boronic Acids

, Authors: Delphine Pichon-Barré, Nicholas McDonald, Erik Romero
Version undefined posted 29 February 2024
Posted
Feb 29, 2024
10.26434/chemrxiv-2024-p2rg9
 
Category: Catalysis
,
Working Paper
, Title:

Electrocatalytic Hydrogenation of Furfural with Improved Activity and Selectivity at the Surface of Structured Copper Electrodes

, Authors: Clément Spadetto, Cyril Hachemi, Maxime Nouaille-Degorce, Loïc Pendu, Lou Bossert, Robert Temperton, Andrey Shavorskiy, Luis Cardenas, Mathieu Prévot
Version undefined posted 29 February 2024
Posted
Feb 29, 2024
10.26434/chemrxiv-2023-5328j-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Dual optical cycling centers mounted on an organic scaffold: New insights from quantum chemistry calculations and symmetry analysis

, Authors: Taras Khvorost, Pawel Wojcik, Cecilia Chang, Mia Calvillo, Claire Dickerson, Anna Krylov, Anastassia Alexandrova
Version undefined posted 29 February 2024
Posted
Feb 29, 2024
10.26434/chemrxiv-2024-fmrnw-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Multimodal Acridine Photocatalysis Enables Direct Access to Thiols from Carboxylic Acids and Elemental Sulfur

, Authors: Arka Porey, Seth Fremin, Sachchida Nand, Ramon Trevino, William Hughes, Shree Krishna Dhakal, Viet Nguyen, Samuel Greco, Hadi Arman, Oleg Larionov
Version undefined posted 29 February 2024
Posted
Feb 29, 2024
10.26434/chemrxiv-2023-7wx16-v2
 
Category: Materials Science
,
Working Paper
, Title:

Immobilization of Liposomes into Porous Anodized Aluminum Oxide and Intact and On-demand Release by Ultrasonic Irradiation

, Authors: Masahiro Okada, Yusuke Sato, Toshihiko Ogura, Tetsuji Itoh, Seiichi Nishizawa
Version undefined posted 29 February 2024
Posted
Feb 29, 2024
10.26434/chemrxiv-2024-ljrdf
 
Category: Materials Science
,
Working Paper
, Title:

DNA motifs hydrogel microparticles as gold nanocatalyst support material

, Authors: Daisuke Ishikawa, Koki Maruyama, Masahiko Hara
Version undefined posted 29 February 2024
Posted
Feb 29, 2024
10.26434/chemrxiv-2024-28vsv
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Performance of a DOW BW30 RO membrane for the separation of nopinone from methanol-water solvent

, Authors: Sabine Hallamasek, Viatcheslav Freger, Alexei Lapkin
Version undefined posted 29 February 2024
Posted
Feb 29, 2024
10.26434/chemrxiv-2024-p82h5
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Machine Learning Approach to Decipher the Origin of Magnetic Anisotropy in Three-Coordinate Cobalt Single-Ion Magnets

, Authors: Gopalan Rajaraman, Rajanikanta Rana, Abinash Swain, Garima Bangar
Version undefined posted 29 February 2024
Posted
Feb 29, 2024
10.26434/chemrxiv-2024-97555
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Enzymatically Catalyzed Molecular Aggregation

, Authors: Wen-Jin Wang, Rongyuan Zhang, Liping Zhang, Liang Hao, Xu-Min Cai, Qian Wu, Zijie Qiu, Jing Feng, Shaojuan Wang, Parvej Alam, Guoqing Zhang, Zheng Zhao, Ben Zhong Tang
Version undefined posted 29 February 2024
Posted
Feb 29, 2024
10.26434/chemrxiv-2024-gwzfj-v2
 
Category: Energy
,
Working Paper
, Title:

AlN interlayer-induced reduction of dislocation density in the AlGaN epilayer

, Authors: David Maria Tobaldi, Luc Lajaunie, Arianna Cretì, Massimo Cuscunà, Iolena Tarantini, Marco Esposito, Gianluca Balestra, Mauro Lomascolo, Adriana Passaseo, Vittorianna Tasco
Version undefined posted 29 February 2024
Posted
Feb 29, 2024
10.26434/chemrxiv-2024-msbqm
 
Category: Catalysis
,
Working Paper
, Title:

Computational exploration of sub-nano Zn and Cu species on Cu/ZrO2: Implications for Methanol synthesis

, Authors: Aku Lempelto, Minttu Kauppinen, Karoliina Honkala
Version undefined posted 29 February 2024
Posted
Feb 29, 2024
10.26434/chemrxiv-2024-h3frr
 
Category: Catalysis
,
Working Paper
, Title:

A de novo metalloenzyme for cerium photoredox catalysis

, Authors: Andreas Sebastian Klein, Florian Leiss-Maier, Rahel Mühlhofer, Benedikt Boesen, Ghulam Mustafa, Hannah Kugler, Cathleen Zeymer
Version undefined posted 29 February 2024
Posted
Feb 29, 2024
10.26434/chemrxiv-2024-6g4px
 
Category: Organic Chemistry
,
Working Paper
, Title:

Quantifying Near-Symmetric Molecular Distortion Using Symmetry-Coordinate Structural Decomposition

, Authors: Christopher J. Kingsbury, Mathias O. Senge
Version undefined posted 29 February 2024
Posted
Feb 29, 2024
10.26434/chemrxiv-2024-6b25s
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Deep Mind 21 functional does not extrapolate to transition metal chemistry

, Authors: Heng Zhao, Tim Gould, Stefan Vuckovic
Version undefined posted 29 February 2024
Posted
Feb 29, 2024
10.26434/chemrxiv-2024-6bxhz
 
Category: Physical Chemistry
,
Working Paper
, Title:

Optical Chopper for LOngitudinal-Detected (LOD) EPR

, Authors: Utsab Banerjee, Zhenfeng Pang, Thanh Phong Lê, Andrea Cappozi, Kong Ooi Tan
Version undefined posted 29 February 2024
Posted
Feb 29, 2024
10.26434/chemrxiv-2024-38z8l
 
Category: Organic Chemistry
,
Working Paper
, Title:

Mixed host co-assembled systems for broad-scope analyte sensing

, Authors: Allison Selinger, Joana Krämer, Eric Poarch, Dennis Hore, Frank Biedermann, Fraser Hof
Version undefined posted 29 February 2024
Posted
Feb 29, 2024
10.26434/chemrxiv-2024-sdwfr
 
Category: Physical Chemistry
,
Working Paper
, Title:

FFParam-v2.0: A Comprehensive Tool for CHARMM Additive and Drude Polarizable Force-Field Parameter Optimization and Validation

, Authors: Anmol Kumar, Alexander D. MacKerell Jr.
Version undefined posted 29 February 2024
Posted
Feb 29, 2024
10.26434/chemrxiv-2024-8cmgq
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Open Frameworks Formed from Iodoalkyne∙∙∙Halide Halogen Bonds

, Authors: Jordan Smith, Nicholas White
Version undefined posted 29 February 2024
Posted
Feb 29, 2024
10.26434/chemrxiv-2024-mlfs6
 
Category: Materials Science
,
Working Paper
, Title:

Unlocking the Secrets of Porous Silicon Formation: Insights into Magnesiothermic Reduction Mechanism using In-situ Powder X-ray Diffraction Studies

, Authors: Sarah Martell, Maximilian Yan, Robert Coridan, Kevin Stone, Siddharth Patwardhan, Mita Dasog
Version undefined posted 29 February 2024
Posted
Feb 29, 2024
10.26434/chemrxiv-2024-1342w
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Effect of Temperature on Surfactant Adsorption at the Liquid-Liquid Interface: Insights from Molecular Dynamics Simulations

, Authors: Lei Li, Zhu Liu
Version undefined posted 29 February 2024
Posted
Feb 29, 2024
10.26434/chemrxiv-2024-lnxl9
 
Category: Physical Chemistry
,
Working Paper
, Title:

Unveiled Effects of Methylammonium Chloride Additives on Formamidinium Lead Halide: Expediting Carrier Injection from the Photoabsorber to Carrier Transport Layers through Spontaneously Modulated Heterointerfaces in Perovskite Solar Cells

, Authors: Naoyuki Nishimura, Ranjan Kumar Behera, Ryuzi Katoh, Hiroyuki Kanda, Takurou N. Murakami, Hiroyuki Matsuzaki
Version undefined posted 29 February 2024
Posted
Feb 29, 2024
10.26434/chemrxiv-2024-vhmzx
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Hyperlocal Air Pollution in London Part 2: NO2 Measured with a Low-Cost Sensor Network and Mobile Monitoring

, Authors: Louise B. Frederickson, Hugo S. Russell, Martin O. B. Sørensen, Johan A. Schmidt, Ole Hertel, Matthew S. Johnson
Version undefined posted 29 February 2024
Posted
Feb 29, 2024
10.26434/chemrxiv-2024-2sjfl
 
Category: Organic Chemistry
,
Working Paper
, Title:

CoSalen-Catalyzed Radical Hydrofunctionalization of Unactivated Internal Olefins at Low Catalyst Loading: Method Development, Regioselectivity, and Applications in Post-Polymerization Modification

, Authors: Yun-Nian Yin, Bang-Sen Zhao, Han-Yuan Liu, Rui-Qing Sheng, Dong-Chen Ouyang, Rong Zhu
Version undefined posted 29 February 2024
Posted
Feb 29, 2024
10.26434/chemrxiv-2024-bf64r
 
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