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2025
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Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exploring the origin of electron spin polarization in the metal-containing chromophore-radical system via multireference calculations

, Authors: Ryosuke Sowa, Yuki Kurashige
Version undefined posted 02 December 2024
Posted
Dec 02, 2024
10.26434/chemrxiv-2024-rjj1z
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Selective Recovery of Gold from Electronic Circuit Board Waste with Pyrogallol-Formaldehyde Polymer

, Authors: Engin Deniz Parlar, Mücahit Abdullah Sarı, Mustafa CAN
Version undefined posted 02 December 2024
Posted
Dec 02, 2024
10.26434/chemrxiv-2024-1jxhk
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

General Chemically Intuitive Atom- and Bond-level DFT Descriptors for Machine Learning Approaches to Reaction Condition Prediction

, Authors: Miguel Nouman, Richard B. Canty, Brent A. Koscher, Matthew A. McDonald, Klavs F Jensen
Version undefined posted 02 December 2024
Posted
Dec 02, 2024
10.26434/chemrxiv-2024-wbxp6
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Developing novel indoles as antitubercular agents and simulated-annealing based analysis of their binding with MmpL3

, Authors: Rajdeep Ray, Stutee Das, Sumit Raosaheb Birangal, Helena I. Boshoff, Jose Santinni Roma, Manisha Lobo, Raghu Chandrashekhar Hariharapura, G. Gautham Shenoy
Version undefined posted 02 December 2024
Posted
Dec 02, 2024
10.26434/chemrxiv-2024-82m7d
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Stirring effects on AC-induced chemoselectivity in reversible electrochemical reactions

, Authors: Yong Rui Poh, Joel Yuen-Zhou
Version undefined posted 02 December 2024
Posted
Dec 02, 2024
10.26434/chemrxiv-2024-3qxpp
 
Category: Materials Science
,
Working Paper
, Title:

Spatially Separated yet Efficiently Connected: Polariton-Assisted Energy Transfer for Bilayer Organic Solar Cells

, Authors: Suraj Manikandan, Dominik Bäuerle, Eswaran Jayaraman, Elisabet Romero, Morten Madsen, Jens Wenzel Andreasen
Version undefined posted 02 December 2024
Posted
Dec 02, 2024
10.26434/chemrxiv-2024-dmd6l
 
Category: Materials Chemistry
,
Working Paper
, Title:

Extreme Defect Tolerance for Electrochemical Intercalation in Wadsley–Roth Structures Demonstrated by Metastable NaNb7O18

, Authors: Sarah Ko, Jordan Dorrell, Ethan Alter, Anthony Ta, Andrew Morris, Kent J. Griffith
Version undefined posted 02 December 2024
Posted
Dec 02, 2024
10.26434/chemrxiv-2024-z07w1
 
Category: Polymer Science
,
Working Paper
, Title:

Three-dimensional Manipulation of Hydrogel Microparticles by Positional Change of Light Focus in Stop Flow Lithography

, Authors: Ryan Jang
Version undefined posted 02 December 2024
Posted
Dec 02, 2024
10.26434/chemrxiv-2024-w98vs
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Aminopeptidase N-activated self-immolative hydrogen sulfide donor for inflammatory response-specific wound healing

, Authors: Fan Rong, Wenxin Bao, Guanyi Li, Yuxuan Ge, Wangyang Zhu, Bin Hao, Yaxue Zhao, Yunsheng Yuan, Yin Wang
Version undefined posted 02 December 2024
Posted
Dec 02, 2024
10.26434/chemrxiv-2024-z4g91
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

A Study on the Allylic Oxidation of Some beta -Rose Ketones

, Authors: Deshou Mao, Shihua Zhu, Yafen Zhao, Wenwen Zhang, Ruilin Hu, Bingbiao Cai, Cenming Zhu, Jianfeng Li
Version undefined posted 02 December 2024
Posted
Dec 02, 2024
10.26434/chemrxiv-2024-fxwm3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Multilamellar Hyaluronic Acid-B-Poly(Lactic Acid) Polymersomes For Pathology-Responsive MRI Enhancement

, Authors: Dorian Foster, Naisha Shah, Alaura Cakley, Ronald Beyers, Jessica Larsen
Version undefined posted 02 December 2024
Posted
Dec 02, 2024
10.26434/chemrxiv-2024-czb89
 
Category: Materials Science
,
Working Paper
, Title:

Dynamic supramolecular fluids containing azobenzene tailor sodium-based metal organic frameworks into helical and flower morphology

, Authors: Priyadarshi Ranjan, Moussa Diame Faye Diouf, Aswin Asaithambi, Iyyappa Rajan Panneerselvam, Yan Wang, Sergio Marras, Liberato Manna, Mauro Gemmi, Ilka Kriegel
Version undefined posted 02 December 2024
Posted
Dec 02, 2024
10.26434/chemrxiv-2024-rj0m2-v3
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Are Grignard Reactions in Deep Eutectic Solvents Interface-Driven?

, Authors: Iva Manasi, Marco Bortoli, Daniel Bowron, Mario Campana, Oliver Hammond, Tom Headen, Jake Hooton, Eva Hevia, Michele Cascella, Odile Eisenstein, Karen Edler
Version undefined posted 02 December 2024
Posted
Dec 02, 2024
10.26434/chemrxiv-2024-74pzh-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enhanced Chemical Method for Bispecific Antibody Production: Leveraging Site-Specific Conjugation and Stable Crosslinker Technology

, Authors: Tomohiro Fujii, Yutaka Matsuda
Version undefined posted 02 December 2024
Posted
Dec 02, 2024
10.26434/chemrxiv-2024-cmbzb-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

A New Methodology for Preparing Benzylated Aminopyridines Yields Unprecedented Site-Selective Organocatalysts

, Authors: Mikhail Kozlov, Fatma Saady, Or Fleischer, Shai Ben Sasson, Ibrahim Amer, Scott J. Miller, Moshe Portnoy
Version undefined posted 02 December 2024
Posted
Dec 02, 2024
10.26434/chemrxiv-2024-tfdm6-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Trans-Spanning Ligands Promote Pd-Catalyzed α-Hydroalkenylation and -Hydroalkynylation of Activated Olefins

, Authors: Wen-Ji He, Evan Morgan, Sara Shanker, Alena Vasquez, Gabrielle Connolly, John Gurak, Keary Engle
Version undefined posted 02 December 2024
Posted
Dec 02, 2024
10.26434/chemrxiv-2024-nsr7l
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Comparative study of the Catalytic Activity of Gold and Copper nanoclusters on Benzyl Alcohol oxidation to Benzaldehyde using Density Functional Theory

, Authors: PRADEEP KUMAR PAL, U Deva Priyakumar
Version undefined posted 02 December 2024
Posted
Dec 02, 2024
10.26434/chemrxiv-2024-170bd
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

High Pressure Conformational Sampling

, Authors: Felix Zeller, Philipp Pracht, Tim Neudecker
Version undefined posted 02 December 2024
Posted
Dec 02, 2024
10.26434/chemrxiv-2024-xx932
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Beyond DNA: ML-Empowered Nanopore Base-Calling of 12-Letter Genetic Alphabets

, Authors: Sneha Mittal, Milan Jena, Biswarup Pathak
Version undefined posted 02 December 2024
Posted
Dec 02, 2024
10.26434/chemrxiv-2024-xv61j
 
Category: Organic Chemistry
,
Working Paper
, Title:

Structure of a Supramolecular Water Copolymer

, Authors: Joseph F. Woods, Kai Zhang, Joëlle Peterschmitt, Olivier Blacque, Céline Besnard, Gustavo Santiso-Quinones, Laura Samperisi, Andreas Vargas Jentzsch, Michel Rickhaus
Version undefined posted 02 December 2024
Posted
Dec 02, 2024
10.26434/chemrxiv-2024-twhrl
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Insights into the Enhanced Ceftazidime Hydrolysis by Ent385 AmpC β-lactamase from Multiscale Simulations

, Authors: Anderson H. Lima, Marc W. van der Kamp
Version undefined posted 02 December 2024
Posted
Dec 02, 2024
10.26434/chemrxiv-2024-vxz10
 
Category: Physical Chemistry
,
Working Paper
, Title:

Temperature Behavior of Intermolecular Interactions in Ionic Liquids

, Authors: Oscar Gao, Florin Teleanu, Kelsey Marr, Alexej Jerschow
Version undefined posted 02 December 2024
Posted
Dec 02, 2024
10.26434/chemrxiv-2024-snvfr
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Viologen-radical-driven Hydrogen Evolution from Water Catalyzed by Co-NHC Catalysts: Radical Scavenging by Nitrate and Volmer-Heyrovsky-like CPET Pathway

, Authors: Kosei Yamauchi, Ken Kawano, Koichi Yatsuzuka, Kaori Kawamura, Masanori Kan, Ken Sakai
Version undefined posted 02 December 2024
Posted
Dec 02, 2024
10.26434/chemrxiv-2024-lnz4f-v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis and characterization of rare and highly hydrolysis-resistant boronium (+3) cations

, Authors: Margaret Crowley, Christopher Stachurski, James Davis, Andrzej Wierzbicki, E. Alan Salter, Richard O'Brien, Gabriel Merchant, Paul Trulove, David Durkin, Matthias Zeller
Version undefined posted 02 December 2024
Posted
Dec 02, 2024
10.26434/chemrxiv-2024-pg3f1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Mechanochemical Synthesis of Dynamic Hybrid Polymer Networks using Whole Biomass

, Authors: Meng Jiang, Emily Bird, Woojung Ham, Joshua Worch
Version undefined posted 02 December 2024
Posted
Dec 02, 2024
10.26434/chemrxiv-2024-5gz7f
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational design of synthetic fluorescent nucleotides: tuning electron transfer and fluorescence competition with functionalization location of perylene tag

, Authors: Solomon Yamoah Effah, Mark A. Hix, Alice Walker
Version undefined posted 02 December 2024
Posted
Dec 02, 2024
10.26434/chemrxiv-2024-lp5c0
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Detection of Western Diamondback Rattlesnake (C. atrox) venom using Glycopolymer Functionalised Gold Nanoparticles

, Authors: Mahdi Hezwani, Derecash Anokye, Douglas E. Soutar, Melissa Ligorio, Neil Prabhakar, Alexander Cantor, Roberto Terracciano, Marc Walker, Alexander N. Baker
Version undefined posted 02 December 2024
Posted
Dec 02, 2024
10.26434/chemrxiv-2024-gx2q5
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

mAb Bioprocess Engineering In-Context Table Forecasts using Conversational AI Literature Insight Generations

, Authors: Kevin Kawchak
Version undefined posted 02 December 2024
Posted
Dec 02, 2024
10.26434/chemrxiv-2024-jzbj0
 
Category: Organic Chemistry
,
Review
, Title:

Ortho-Carborane Preparation: Traditional Methods and Recent Innovations

, Authors: Olexandr Pashenko, Yuliya Rassukana, Dmytro Volochnyuk, Serhiy Ryabukhin
Version undefined posted 02 December 2024
Posted
Dec 02, 2024
10.26434/chemrxiv-2024-wprqp
 
Category: Catalysis
,
Working Paper
, Title:

Do we really need Cu in Ni-Cu/aluminosilicate catalysts for hydrodeoxygenation?

, Authors: Julieth García-Sánchez, Raúl Redondo-Serrano, Ferdaous Ben Romdhane, Josefine Schnee, Iván D. Mora-Vergara, Víctor Gabriel Baldovino-Medrano
Version undefined posted 02 December 2024
Posted
Dec 02, 2024
10.26434/chemrxiv-2024-tjjvm
 
Category: Catalysis
,
Working Paper
, Title:

Unlocking the Potential of Tris(pentafluorophenyl)borane in Reductive Desulfurization of Thioamides with Silane

, Authors: Arup Mukherjee, Hemanta K. Kisan, Pinaki Nad
Version undefined posted 03 December 2024
Posted
Dec 03, 2024
10.26434/chemrxiv-2024-mxppn
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Design, Synthesis and Photophysical properties of an Iridium(III) complex bearing an Indolo[3,2,1-jk]carbazole-decorated NHC ligand

, Authors: Máire Griffin, Campbell Mackenzie, Eli Zysman-Colman
Version undefined posted 03 December 2024
Posted
Dec 03, 2024
10.26434/chemrxiv-2024-1m0q7
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Monophthalates of betulinic acid and related pentacyclic triterpenes inhibit efficiently the SOS-mediated nucleotide exchange and impact PI3K/AKT signaling in oncogenic K-RAS4B proteins

, Authors: Gerrit E. Benary, Frank Kilgenstein, Sascha Koller, Jürgen Scherkenbeck
Version undefined posted 03 December 2024
Posted
Dec 03, 2024
10.26434/chemrxiv-2024-x4tfq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular Dynamics and Free Energy Perturbation Analysis of Guava (Psidium guajava) Leaf-Derived Inhibitors Against Coagulation Factor IXa

, Authors: Joseph De Luna, Shanahi Chelledie Gonzales, Jimuel Jan Nuqui, Evalyn Capinding, Corazon Sacdalan
Version undefined posted 03 December 2024
Posted
Dec 03, 2024
10.26434/chemrxiv-2024-zrhp9
 
Category: Materials Chemistry
,
Working Paper
, Title:

Multiphasic size-dependent growth dynamics of nanoparticle ensembles

, Authors: Ji-Hyun Kim, Joodeok Kim, Byung Hyo Kim, Sanggeun Song, Hoje Chun, Hyesung Choi, Hyeongjin Cho, Yongjoon Kim, Jae Won Jung, Youngju Sohn, Junhyeok Jeong, Kunwoo Park, Jinho Rhee, Sungho Jeon, Jingyu Kang, Minho Lee, Byungchan Han, Won Chul Lee, Taeghwan Hyeon, Jaeyoung Sung, Jungwon Park
Version undefined posted 03 December 2024
Posted
Dec 03, 2024
10.26434/chemrxiv-2022-wt6p9-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Nuclear Quantum Effects Across Chemical Space

, Authors: Michael Webb, Baris Ugur
Version undefined posted 03 December 2024
Posted
Dec 03, 2024
10.26434/chemrxiv-2024-srjwx
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Learning A Hierarchical Graph Autoregression Model for Semi-template Molecular Retrosynthesis

, Authors: Shen Yuan, Fanmeng Wang, Zhewei Wei, Peilin Zhao, Lanqing Li, Hongteng Xu
Version undefined posted 03 December 2024
Posted
Dec 03, 2024
10.26434/chemrxiv-2024-gqp7b
 
Category: Catalysis
,
Working Paper
, Title:

Regulating N-atom Number in Donor-Acceptor Units Covalent Organic Framework (COF) for Photocatalytic H2O2 production from Sunlight and Seawater

, Authors: Sudip Maity, Gourab K. Dam, Sagarmani Rasaily, Anirban Roy, Sujit K. Ghosh
Version undefined posted 03 December 2024
Posted
Dec 03, 2024
10.26434/chemrxiv-2024-bqf8n
 
Category: Catalysis
,
Working Paper
, Title:

Photoinduced electron transfer across phospholipid bilayers in anaerobic and aerobic atmospheres

, Authors: Novitasari Sinambela, Richard Jacobi, Dieter Sorsche, Leticia Gonzalez, Andrea Pannwitz
Version undefined posted 03 December 2024
Posted
Dec 03, 2024
10.26434/chemrxiv-2024-x7wgx
 
Category: Materials Chemistry
,
Working Paper
, Title:

Hierarchical Assembly of Conductive Fibers from Coiled-Coil Peptide Building Blocks

, Authors: Adam Grosvirt-Dramen, Zachary Urbach, Paul Hurst, Claire Kwok, Joseph Patterson, Fengbin Wang, Allon Hochbaum
Version undefined posted 03 December 2024
Posted
Dec 03, 2024
10.26434/chemrxiv-2024-nsjlk
 
Category: Nanoscience
,
Working Paper
, Title:

Fewer, but better: on the benefits of surfactant-free colloidal syntheses of nanomaterials

, Authors: Marton Varga, Jonathan Quinson
Version undefined posted 03 December 2024
Posted
Dec 03, 2024
10.26434/chemrxiv-2024-dgqn7-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Tailoring evolved-ligands to Plasmodium circumsporozoite-protein

, Authors: julio coll
Version undefined posted 03 December 2024
Posted
Dec 03, 2024
10.26434/chemrxiv-2024-g394q-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Estimation of ligand binding free energy using multi-eGO.

, Authors: Bruno Stegani, Emanuele Scalone, Fran Bacic Toplek, Thomas Lohr, Stefano Gianni, Michele Vendruscolo, Riccardo Capelli, Carlo Camilloni
Version undefined posted 03 December 2024
Posted
Dec 03, 2024
10.26434/chemrxiv-2024-jcmgc-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine learning prediction of the most intense peak of the absorption spectra of organic molecules

, Authors: Rubens Souza, Julio Duarte, Ronaldo Goldschmidt, Itamar Borges Jr
Version undefined posted 03 December 2024
Posted
Dec 03, 2024
10.26434/chemrxiv-2024-xkt1j-v2
 
Category: Materials Science
,
Working Paper
, Title:

Detection and investigation of roméite group minerals in historical silicate glass using electron backscatter diffraction and microcathodoluminescence spectroscopy

, Authors: Tatyana V. Yuryeva, Sergey A. Malyhin, Andrey A. Kudryavtsev, Ilya B. Afanasyev, Vladimir Y. Karpenko, Vladimir A. Yuryev
Version undefined posted 03 December 2024
Posted
Dec 03, 2024
10.26434/chemrxiv-2024-gvbl3-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

MTDL-GAN: De novo Design of Multi-Target Directed Ligands for Alzheimer’s Disease from Unpaired Sets of Target-Focused Chemical Library

, Authors: Taeyeub Lee
Version undefined posted 03 December 2024
Posted
Dec 03, 2024
10.26434/chemrxiv-2024-r7k45-v2
 
Category: Materials Science
,
Working Paper
, Title:

Capillary phenomena: New fundamental formula

, Authors: Noureddine Djama
Version undefined posted 03 December 2024
Posted
Dec 03, 2024
10.26434/chemrxiv-2024-70bgn
 
Category: Materials Science
,
Working Paper
, Title:

Self-assembled Plasmonic Au-TiO2 Supraparticles for Enhanced Photocatalytic Hydrogen Peroxide Generation

, Authors: Rajeshreddy Ninakanti, Rituraj Borah, Karthick Raj AG, Andrea Guidetti, Sabine Van Doorslaer, Radu-George Ciocarlan, Pegie Cool, Kimberley Elbrink, Filip Kiekens, Sara Bals, Sammy W. Verbruggen
Version undefined posted 03 December 2024
Posted
Dec 03, 2024
10.26434/chemrxiv-2024-3lrxc
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Molecular All-Mortise-and-Tenon Frameworks towards Luban Lock

, Authors: Xi Fan, Yifan Wu, Shengchang Xiang, Zhangjing Zhang, Jian Zhang
Version undefined posted 03 December 2024
Posted
Dec 03, 2024
10.26434/chemrxiv-2024-xqjj1
 
Category: Materials Science
,
Working Paper
, Title:

Suspended water at/near room temperature and new physical state of systematically isolated ions and molecular clusters with high electrical mobility

, Authors: Miao Zhongzheng
Version undefined posted 03 December 2024
Posted
Dec 03, 2024
10.26434/chemrxiv-2024-3gh15
 
Category: Organic Chemistry
,
Working Paper
, Title:

Data-driven automatic synthesis planning: Synthesis routes of S-Zanubrutinib identified with CDI CASP

, Authors: Zhen Guo, Akihiro Takada, Alexei Lapkin
Version undefined posted 03 December 2024
Posted
Dec 03, 2024
10.26434/chemrxiv-2024-f0kcq
 
Category: Materials Chemistry
,
Working Paper
, Title:

Defect Layer at the Surface of BaTaO2N and Implications for Photocatalysis

, Authors: Matthew Smith, Wenpeng Li, Gregory Metha, Takashi Hisatomi, Kazunari Domen, Gunther Andersson
Version undefined posted 03 December 2024
Posted
Dec 03, 2024
10.26434/chemrxiv-2024-h7jqg
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Spontaneous Aqueous Defluorination of Trifluoromethylphenols: Substituent Effects and Revisiting the Mechanism

, Authors: Zhefei Guo, Geneviève Tremblay, Jingdan Chen, Shira Joudan
Version undefined posted 03 December 2024
Posted
Dec 03, 2024
10.26434/chemrxiv-2024-3b77x
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Advancing Aqueous Solubility Prediction: A Machine Learning Approach for Organic Compounds Using a Curated Dataset

, Authors: Mushtaq Ali, Sylvia Vanderheiden, Christoph W. Grathwol, Pascal Friederich, Nicole Jung, Stefan Bräse
Version undefined posted 03 December 2024
Posted
Dec 03, 2024
10.26434/chemrxiv-2024-3ld27
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cyclooctadiene-Derived Cage-Divergent Synthesis of Heteroadamantanes and Alternative Polycyclic Systems

, Authors: Vladyslav Lysenko, Ioann Popov, Evgeniy Slobodyanyuk, Eduard Rusanov, Olexandr Pashenko, Dmytro Volochnyuk, Serhiy Ryabukhin
Version undefined posted 03 December 2024
Posted
Dec 03, 2024
10.26434/chemrxiv-2024-3kdn2
 
Category: Organic Chemistry
,
Working Paper
, Title:

A new method for the production of 1,1-diphenylalkanes based on Ta-mediated arylation of aldehydes using benzene

, Authors: Azat M. Gabdullin, Aidar B. Yulbarisov, Rita N. kadikova, Ilfir R. Ramazanov
Version undefined posted 03 December 2024
Posted
Dec 03, 2024
10.26434/chemrxiv-2024-kssns
 
Category: Nanoscience
,
Working Paper
, Title:

Triacylphosphines as a Novel Class of Phosphorus Sources for the Synthesis of Transition Metal Phosphide Nanoparticles

, Authors: Artsiom Antanovich, Andrey Iodchik, Jing Li, Pavel Khavlyuk, Volodymyr Shamraienko, Vladimir Lesnyak
Version undefined posted 03 December 2024
Posted
Dec 03, 2024
10.26434/chemrxiv-2024-0fj98-v3
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

From Membrane Composition to Antimicrobial Strategies: Experimental and Computational Approaches to AMP Design and Selectivity

, Authors: Paolo Rossetti, Marius Trollmann, Christina Wichmann, Thomas Gutsmann, Christian Eggeling, Rainer Böckmann
Version undefined posted 03 December 2024
Posted
Dec 03, 2024
10.26434/chemrxiv-2024-7b2j2-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Characterizing the interplay of 'σ-hole’ and ‘σ*' interactions in chalcogen bonding

, Authors: Anthony Lara, Alistair Sterling, Abdul Aldossary, Martin Head-Gordon
Version undefined posted 03 December 2024
Posted
Dec 03, 2024
10.26434/chemrxiv-2024-t26hd
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Evaluation of SULT1A1-activated alkylators as cytotoxic agents against liver cancer cells

, Authors: Ke Kong, Wei Zhao, Jonathan H. Shrimp, Marius Vava, Rohan Sinha, Shweta Sharma, Tobie D Lee, Jacob S Roth, Olivia W Lee, Devin Lewis, Sara E. Kearney, Jason Rohde, Mindy I. Davis, Pranav Shah, Amy Wang, Xin Xu, Lei Shi, Min Shen, Matthew Boxer, Nabeel Bardeesy, Matthew D. Hall, Samarjit Patnaik
Version undefined posted 03 December 2024
Posted
Dec 03, 2024
10.26434/chemrxiv-2024-m8wth
 
Category: Catalysis
,
Working Paper
, Title:

Atroposelective de novo Access to Biaryls via Nickel-Catalyzed C-C Activation of Benzocyclobutenols: Aryl Sources Powered by Dual Ring Scissions

, Authors: Xingwei Li, Peiyuan Wang, Lingfei Hu, Gang Lu, Fen Wang, Xiao-Xi Li, Genping Huang
Version undefined posted 04 December 2024
Posted
Dec 04, 2024
10.26434/chemrxiv-2024-l4d0z
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Addressing anharmonic effects with density-fitted multicomponent density functional theory

, Authors: Lukas Hasecke, Maximilian Breitenbach, Martí Gimferrer, Rainer Oswald, Ricardo A. Mata
Version undefined posted 04 December 2024
Posted
Dec 04, 2024
10.26434/chemrxiv-2024-dcnx6
 
Category: Organic Chemistry
,
Working Paper
, Title:

Merging Enantioselective Lewis Base Organocatalysis and Gold(I) Catalysis: A One-Pot Access to Chiral Fused Polycy-clic Compounds

, Authors: Rémi Pereira, Pierre locquet, Aurélien Blanc, Fabienne Grellepois, emmanuel Riguet
Version undefined posted 04 December 2024
Posted
Dec 04, 2024
10.26434/chemrxiv-2024-nrz6q
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Spectroscopic Properties of SrH from Relativistic Coupled-Cluster Calculations

, Authors: Kaushik Talukdar, Malaya K. Nayak, Sourav Pal
Version undefined posted 04 December 2024
Posted
Dec 04, 2024
10.26434/chemrxiv-2024-p504f
 
Category: Catalysis
,
Working Paper
, Title:

Self-optimizing Cobalt Tungsten Oxide Electrocatalysts toward Enhanced Oxygen Evolution in Alkaline Media

, Authors: Christean Nickel, David Leander Troglauer, Zsolt Dallos, Dhouha Abid, Kevin Sowa, Magdalena Ola Cichocka, Ute Kolb, Boris Mashtakov, Shikang Han, Lijie Ci, Deping Li, Xiaohang Lin, Minghao Hua, Rongji Liu, Dandan Gao
Version undefined posted 04 December 2024
Posted
Dec 04, 2024
10.26434/chemrxiv-2024-vkd9h
 
Category: Materials Science
,
Working Paper
, Title:

Automated navigation of condensate phase behavior with active machine learning

, Authors: Yannick Leurs, Willem van den Hout, Andrea Gardin, Joost van Dongen, Jan van Hest, Francesca Grisoni, Luc Brunsveld
Version undefined posted 04 December 2024
Posted
Dec 04, 2024
10.26434/chemrxiv-2024-frnj3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Sex Classification from Human Scent Using Image Interpretation of 2D Gas Chromatography-Mass Spectrometry Data

, Authors: Jan Hlavsa, Radim Spetlik, Jana Čechová, Petra Pojmanová, Jiří Matas, Štěpán Urban
Version undefined posted 04 December 2024
Posted
Dec 04, 2024
10.26434/chemrxiv-2024-08l0l-v2
 
Category: Catalysis
,
Working Paper
, Title:

Multilayered Molybdenum Carbonitride MXene: Reductive Defunctionalization, Thermal Stability, and Catalysis of Ammonia Synthesis and Decomposition

, Authors: Evgenia Kountoupi, Diana Piankova, Mikhail Agrachev, Zixuan Chen, Alberto Garbujo, Paula M. Abdala, Christoph R. Müller, Alexey Fedorov
Version undefined posted 04 December 2024
Posted
Dec 04, 2024
10.26434/chemrxiv-2024-pzr6w-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Practical Synthesis of Chiral Ferrocenenylphosphino-Gold(I) Cata-lysts and NEST Analysis of the Enantioinduction

, Authors: Pablo Mora, Imma Escofet, Maria Besora, Federica Cester Bonati, Antonio Echavarren
Version undefined posted 04 December 2024
Posted
Dec 04, 2024
10.26434/chemrxiv-2024-fb0jm-v2
 
Category: Nanoscience
,
Working Paper
, Title:

A Simple Scalable Production Route for Superparamagnetic Ferrite Nanoparticles with Size and Shape Tuneability

, Authors: Sohel Reja, Sukumaran Vasudevan
Version undefined posted 04 December 2024
Posted
Dec 04, 2024
10.26434/chemrxiv-2024-cc5vg
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Simple Scalable Production Route for Monodispersed Metal/Metal Oxide Nanoparticles

, Authors: Sohel Reja, Sukumaran Vasudevan
Version undefined posted 04 December 2024
Posted
Dec 04, 2024
10.26434/chemrxiv-2024-xnt0q
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Correlation in Dipeptide Systems form Quantum Information Theory Perspectives

, Authors: Mostafa Javaheri Moghadam, Katharina Boguslawski, Rayna Doucet, Örs Legeza, Paweł Tecmer, Stijn De Baerdemacker
Version undefined posted 04 December 2024
Posted
Dec 04, 2024
10.26434/chemrxiv-2024-2qs86
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Exo-Linker: Positional Reconfiguration Driving Significant Advances in ADC Stability and Efficacy

, Authors: Tomohiro Watanabe, Tomohiro Fujii, Yutaka Matsuda
Version undefined posted 04 December 2024
Posted
Dec 04, 2024
10.26434/chemrxiv-2024-jcvhx
 
Category: Nanoscience
,
Working Paper
, Title:

Molecular dynamics of paclitaxel interaction with cyclodextrin-modified core-shell micelles

, Authors: Ivan Vaskan, Veronika Dimitreva, Alexey Piryazev, Elena Subcheva, Nicolai Bovin, Alexander Tuzikov, Vladimir Oleinikov, Anton Zalygin
Version undefined posted 04 December 2024
Posted
Dec 04, 2024
10.26434/chemrxiv-2024-9lxph
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Understanding the Role of Energy Transfer Processes in Chemical Reactions at Plasma-Liquid Interfaces

, Authors: Casey Bloomquist, Daniel Naumov, Ahrin Yang, Ricardo Mathison, Benjamin Herzog, William Tenn, Miguel Modestino, Eray Aydil
Version undefined posted 04 December 2024
Posted
Dec 04, 2024
10.26434/chemrxiv-2024-g23tk
 
Category: Materials Chemistry
,
Working Paper
, Title:

Heteroatom-Substituted Re-Flashed Graphene

, Authors: Phelecia Scotland, Lucas Eddy, Jinhang Chen, Weiyin Chen, Jacob Beckham, Chi Choi, Paul Advincula, Kevin Wyss, Paul Savas, Lorenzo Castelli, Alexander Lathem, Obinna Onah, Geoff Wehmeyer, Yimo Han, James Tour
Version undefined posted 04 December 2024
Posted
Dec 04, 2024
10.26434/chemrxiv-2024-4vh9g
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Assessing the dynamics of hemithioindigo-based photoswitches using multi-state molecular mechanics

, Authors: Elias Harrer, Carolin Müller, Henry Dube, Dirk Zahn
Version undefined posted 04 December 2024
Posted
Dec 04, 2024
10.26434/chemrxiv-2024-l2f3l
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Energetic origins of the hydrogen-bond redshift: IQA partitioning of normal modes force constants

, Authors: Leonardo José Duarte, Erick Henrique Souza Alves, Ataualpa Albert Carmo Braga
Version undefined posted 04 December 2024
Posted
Dec 04, 2024
10.26434/chemrxiv-2024-q1b7h
 
Category: Analytical Chemistry
,
Review
, Title:

Sample preparation methods for elemental analysis in electronic cigarette aerosols: a critical review

, Authors: Maarten Dill, Sophia Barhdadi, Celine Vanhee, Eric Deconinck
Version undefined posted 04 December 2024
Posted
Dec 04, 2024
10.26434/chemrxiv-2024-j214n
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

A new Constructed Wetland design for enhanced nitrogen recovery, footprint reduction and process intensification

, Authors: Rémi Soret, Paul-Etienne Fontaine
Version undefined posted 04 December 2024
Posted
Dec 04, 2024
10.26434/chemrxiv-2024-6150s
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Redox, Spectroscopic and Magnetic Properties of C3-Symmetry Rare Earth Complexes Featuring Atypical Ortho-Dioxolene Binding

, Authors: Stanley Bagio, Jonay Gonzalez, Robert Gable, Colette Boskovic, Christopher Hall, Marcus Giansiracusa
Version undefined posted 04 December 2024
Posted
Dec 04, 2024
10.26434/chemrxiv-2024-cfz3l
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ketenimines as Aza-Dienophiles

, Authors: Christopher J. DeAngelis, Geeta Goyal, Marshall J. Liss, Jessica E. Budwitz, Mary Stuart Herlihy, Audrey V. Conner, Steven E. Wheeler, Pengchen Ma, Miranda Li, K. N. Houk, Christopher G. Newton
Version undefined posted 04 December 2024
Posted
Dec 04, 2024
10.26434/chemrxiv-2024-7rvht
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Exploring the Ligandability of 53BP1 Through Fragment-Based Approaches

, Authors: Beatrice Chiew, Menachem J. Gunzburg, Caroline A. Foley, Hong Zeng, Aiping Dong, Peter J. Brown, Juliana The, Jacqueline L. Noris, Stephanie H. Cholensky, Biswaranjan Mohanty, Martin J. Scanlon, Stephen J. Headey, Bradley C. Doak, Lindsey I. James
Version undefined posted 04 December 2024
Posted
Dec 04, 2024
10.26434/chemrxiv-2024-lng9q
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

TRPV4-Gemma-3B: A Method for Discovering Transient Receptor Potential Vanilloid 4 Inhibitors Based on Causal Language Model

, Authors: YuLin Li, Yang Liu, Ye Ji, Dan-Dan Liu, Junjie Hu, Peng Wu, Guang Yang
Version undefined posted 04 December 2024
Posted
Dec 04, 2024
10.26434/chemrxiv-2024-2jddb
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

In-situ Decomposition Sensor Output Correlates with Soil Health Indicators

, Authors: Taylor Sharpe, Madhur Atreya, Shangshi Liu, Mengyi Gong, Noah Smock, Jessica Davies, John Quinton, Richard Bardgett, Jason Neff, Rebecca Killick, Gregory Whiting
Version undefined posted 04 December 2024
Posted
Dec 04, 2024
10.26434/chemrxiv-2024-w7bw1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Ammonia Adsorption at High Temperature and Pressure using Sodium Containing Aluminosilicates: Selectivity over Nitrogen and Multicycle Working Capacities

, Authors: Cristian Aristizabal-Gonzalez, Juan Carlos Munoz-Senmache, Prerna Prerna, J. Ilja Siepmann, Michael Tsapatsis, Arturo Hernandez-Maldonado
Version undefined posted 04 December 2024
Posted
Dec 04, 2024
10.26434/chemrxiv-2024-rnh83
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Mechanically Tunable Porous Gels Constructed via the Dual Coordination/Covalent Polymerization of Coumarin-Functionalized Rhodium-Organic Cuboctahedra

, Authors: David W. Burke, Masataka Yamashita, Zaoming Wang, Mako Kuzumoto, Kenji Urayama, Kei Saito, Shuhei Furukawa
Version undefined posted 05 December 2024
Posted
Dec 05, 2024
10.26434/chemrxiv-2024-qc57p
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Deciphering the astrophotochemical inertness of H3+ at molecular level

, Authors: Josene Toldo, Jakob Staab, Eduard Matito, Cina Foroutan-Nejad, Henrik Ottosson
Version undefined posted 05 December 2024
Posted
Dec 05, 2024
10.26434/chemrxiv-2024-5nqfr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Abiotic ribonucleoside formation in aqueous microdroplets: mechanistic exploration, acidity, and electric field effects

, Authors: Maciej Piejko, Javier Emilio Alfonso Ramos, Joseph Moran, Thijs Stuyver
Version undefined posted 05 December 2024
Posted
Dec 05, 2024
10.26434/chemrxiv-2024-m39s3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Halogen Cation Transfer in Halogen Bonding Catalysis

, Authors: Hao-Dong Tan, Liu Cai, Sean P. Bew, Xiao-Song Xue
Version undefined posted 05 December 2024
Posted
Dec 05, 2024
10.26434/chemrxiv-2024-njr88
 
Category: Materials Chemistry
,
Working Paper
, Title:

Nanoconfinement-induced electrochemical ion-solvent cointercalation in pillared titanate host materials

, Authors: Mennatalla Elmanzalawy, Haohong Song, Maciej Tobis, Robert Leiter, Jaehoon Choi, Hyein Moon, Wan-Yu Tsai, De-en Jiang, Simon Fleischmann
Version undefined posted 05 December 2024
Posted
Dec 05, 2024
10.26434/chemrxiv-2024-bh4h4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of heterocyclic analogues of Mosher's acid

, Authors: Igor Pervak, Andrii Kyrylchuk, Aleksandr Yurchenko, Roman Rudenko, Pavlo Shynkarenko, Yevhenii Novodvorskyi, Evgenij Zarudnitskii
Version undefined posted 05 December 2024
Posted
Dec 05, 2024
10.26434/chemrxiv-2024-vt63v
 
Category: Materials Chemistry
,
Working Paper
, Title:

Ideal Molecular Sieving with a Dense MOF for Helium Upgrading with Highly Diffusion Selective Mixed Matrix Membranes

, Authors: Ayisha Komal, Laura Calderón Rodríguez, Oksana Smirnova, Eren Grossmann, Aparna Binu Varghese, Karen Marlenne Garcia Alvarez, Andreas Schneemann, Thomas Hoyer, Ralf Wyrwa, Felix Helmut Schacher, Alexander Knebel
Version undefined posted 05 December 2024
Posted
Dec 05, 2024
10.26434/chemrxiv-2024-thmt9
 
Category: Catalysis
,
Working Paper
, Title:

Elucidation of the Nano-sized Molecular Structure of Methylaluminoxane using Synchrotron X-ray Total Scattering

, Authors: Toru Wada, Toshiaki Taniike
Version undefined posted 05 December 2024
Posted
Dec 05, 2024
10.26434/chemrxiv-2024-x89jw-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Versatile and Fast Photocatalyzed Deoxygenation of Organic N-oxides with a Rhenium Complex in the Presence of H2O

, Authors: Nicolas Joly, Marianne Kjellberg, Alexis Bouchet, Emmanuel Nicolas, Thibault Cantat, Lucile Anthore-Dalion
Version undefined posted 05 December 2024
Posted
Dec 05, 2024
10.26434/chemrxiv-2024-blth5-v3
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Microscopic Artificial Intelligence: An Artificial Intelligence Research Roadmap for Molecules, Materials and Proteins

, Authors: Hehe Fan, Yi Yang
Version undefined posted 05 December 2024
Posted
Dec 05, 2024
10.26434/chemrxiv-2024-z5487
 
Category: Materials Chemistry
,
Working Paper
, Title:

Tuneable microfibrillar collagen structures within dense chitosan hydrogels

, Authors: Enguerran Devernois, Christophe Hélary, Jérôme Charliac, Gervaise Mosser, Thibaud Coradin
Version undefined posted 05 December 2024
Posted
Dec 05, 2024
10.26434/chemrxiv-2024-g872l
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Genipin-Crosslinked Gelatin Hydrogel for the Detection and Treatment of Active Metalloprotease Releasing Pseudomonas aeruginosa.

, Authors: Céline Feuilloley, Khanzadi Nazneen Manzoor, Naing Tun Thet, Maciej Kopeć, Toby Jenkins, Mark Sutton, Charlotte Hind, Patrick Grossmann, Kilian Vogele, Maisem Laabei, Matthew Wand, P.J. Cameron
Version undefined posted 05 December 2024
Posted
Dec 05, 2024
10.26434/chemrxiv-2024-vm2dc
 
Category: Materials Science
,
Working Paper
, Title:

Lone pairs-mediated multiple through-space interactions for efficient room-temperature phosphorescence

, Authors: Fulong Ma, Bo Wu, Siwei Zhang, Jinhui Jiang, Jinghong Shi, Zeyang Ding, Yue Zhang, Haozhe Tan, Parvej Alam, Jacky Lam, Yu Xiong, Zhen Li, Ben Zhong Tang, Zheng Zhao
Version undefined posted 05 December 2024
Posted
Dec 05, 2024
10.26434/chemrxiv-2024-z9sfs
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electrochemical Conversion of Carboxylic Acids to Terminal Alkenes Enabled by Dialkyl Phosphate Electrolyte

, Authors: Tasuku Ito, Xiongjie Jin, Kyoko Nozaki
Version undefined posted 05 December 2024
Posted
Dec 05, 2024
10.26434/chemrxiv-2024-hnsv9
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Supramolecular, Triple Negative Breast Cancer-targeting Avidin-Photosensitizer

, Authors: Tanja Weil, Bingjie Gao, Charlotte Schäfers, Seah Ling Kuan
Version undefined posted 05 December 2024
Posted
Dec 05, 2024
10.26434/chemrxiv-2024-x94rm
 
Category: Analytical Chemistry
,
Working Paper
, Title:

miRNA Detection on Printed Electrochemical Strips Empowered by Hybridization Chain Reaction

, Authors: Ada Raucci, Assunta Anna Santillo, Luca Capelli, Antonio Giordano, Alessandro Bertucci, Stefano Cinti
Version undefined posted 05 December 2024
Posted
Dec 05, 2024
10.26434/chemrxiv-2024-k21v1
 
Category: Energy
,
Working Paper
, Title:

Polyetherureas as aqueous binders for Li ion Batteries

, Authors: Mei Tan, Garima Saini, Maximillian Stanzione, Ketan Pancholi, Harini Sampathkumar, Matthew Walker, Charlie Patterson, Massimo Vassalli, Aaron Naden, Oxana Magdysyuk, Robert Armstrong, Amit Kumar
Version undefined posted 05 December 2024
Posted
Dec 05, 2024
10.26434/chemrxiv-2024-mk39b
 
Category: Nanoscience
,
Working Paper
, Title:

Arrangement and dynamics of individual cyclodextrins on the surface of core-shell micelles

, Authors: Ivan Vaskan, Veronika Dimitreva, Alexey Piryazev, Elena Subcheva, Nicolai Bovin, Alexander Tuzikov, Vladimir Oleinikov, Anton Zalygin
Version undefined posted 05 December 2024
Posted
Dec 05, 2024
10.26434/chemrxiv-2024-jxwnq
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Molecular Dynamics Simulations of Native Protein Charging in Electrosprayed Droplets with Experimentally Relevant Compositions

, Authors: Michael Cordes, Elyssia Gallagher
Version undefined posted 05 December 2024
Posted
Dec 05, 2024
10.26434/chemrxiv-2024-smnj3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Unveiling the Dance of Molecules: Ro-Vibrational Dynamics of Molecules under Intense Illumination at Complex Plasmonic Interfaces

, Authors: Maxim Sukharev, Joseph Subotnik, Abraham Nitzan
Version undefined posted 05 December 2024
Posted
Dec 05, 2024
10.26434/chemrxiv-2024-7q5jg
 
Category: Materials Chemistry
,
Working Paper
, Title:

Probing the Structure and Dynamics of the [NH4]M(HCO2)3 Ferroelectric Phases: Dielectric Relaxation through Orientational Disorder

, Authors: Thomas J. Hitchings, Helen M. Wickins, Lydia G. Burley, Silvia C. Capelli, Franz Demmel, Anthony E. Phillips, Paul Hodgkinson, Paul J. Saines
Version undefined posted 05 December 2024
Posted
Dec 05, 2024
10.26434/chemrxiv-2024-7jd2n
 
Category: Catalysis
,
Working Paper
, Title:

Selective chemical reduction of Nitrobenzene to Aniline by Fe doped 1T MoS2 nanozyme

, Authors: Ibrahim Ul Islam, Boxu Dong, 建陶(Jiantao) 宰(Zai), Xuefeng Qian
Version undefined posted 05 December 2024
Posted
Dec 05, 2024
10.26434/chemrxiv-2024-w7cc1-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

RADE: A Reduced Approach to Density-Functional Expansion

, Authors: Yaoquan Tu, Aatto Laaksonen
Version undefined posted 05 December 2024
Posted
Dec 05, 2024
10.26434/chemrxiv-2024-2tt9k-v2
 
Category: Materials Science
,
Working Paper
, Title:

Elaboration and characterization of a composite based on epoxy resin reinforced with glass fibers.

, Authors: NIZAR Ait Ben Lahcen
Version undefined posted 05 December 2024
Posted
Dec 05, 2024
10.26434/chemrxiv-2024-5xltt-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification of an Allene Warhead that Selectively Targets a Histidine Residue in the Escherichia coli Oxidoreductase Enzyme DsbA

, Authors: Yildiz Tasdan, Gautham Balaji, Naureen Akhtar, Olga Ilyichova, Taylor Cunliffe, Begona Heras, Loic Le Strat, James Murray, Ben Capuano, Martin Scanlon, Bradley Doak
Version undefined posted 05 December 2024
Posted
Dec 05, 2024
10.26434/chemrxiv-2024-pmf6p
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Colorimetric and Fluorescent ‘light-up’ Probe to Investigate ICT and a-PET Mechanisms for the Detection of Cu2+ and a Solid-State Emitter for the Visualization of Latent Fingerprints

, Authors: Purnima Purnima, Prabhpreet Singh
Version undefined posted 05 December 2024
Posted
Dec 05, 2024
10.26434/chemrxiv-2024-4kjsx-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

The fine chemical industry, 2000-2024

, Authors: Rosaria Ciriminna, Cristina Della Pina, Rafael Luque, Mario Pagliaro
Version undefined posted 06 December 2024
Posted
Dec 06, 2024
10.26434/chemrxiv-2024-pv7p1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Aqueous self-assembly of cylindrical and tapered bottlebrush block copolymers

, Authors: Clark Vu, Narjess Abu Amara, Mohammed Alaboalirat, Einat Nativ-Roth, Ran Zalk, Wellington Leite, Jan-Michael Carrillo, Ronit Bitton, John Matson
Version undefined posted 06 December 2024
Posted
Dec 06, 2024
10.26434/chemrxiv-2024-0p5j1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Exploring Structure-Property Relationships of Phenothiazine-based Hole As Materials for Optoelctronics and large band perovskite solar cells

, Authors: MOHAMED MAGDY HASSAN DESOKY
Version undefined posted 06 December 2024
Posted
Dec 06, 2024
10.26434/chemrxiv-2024-bvdw5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Pushing Carbon Nanohoops to Dark Green

, Authors: Bing Yuan, Jinyi Wang, Xinyu Zhang, Jingwen Xu, Kang Wei, Jianlong Xia, Jun Liu, Pingwu Du
Version undefined posted 06 December 2024
Posted
Dec 06, 2024
10.26434/chemrxiv-2024-8bkp0
 
Category: Physical Chemistry
,
Working Paper
, Title:

Coupling of Lipid Peroxidation and Criegee Intermediate Mediated Autoxidation in the Heterogeneous Oxidation of Linoleic Acid Aerosols

, Authors: Meirong Zeng, Kevin Wilson
Version undefined posted 06 December 2024
Posted
Dec 06, 2024
10.26434/chemrxiv-2024-2jwp4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Spin–flip non-orthogonal configuration interaction with grouped baths: a method for charge transfer in transition metal complexes

, Authors: Jiseong ­Park, Seunghoon Lee
Version undefined posted 06 December 2024
Posted
Dec 06, 2024
10.26434/chemrxiv-2024-j03jp
 
Category: Agriculture and Food Chemistry
,
Review
, Title:

Factors Affecting Thermal Stability of Vegetable Oil

, Authors: Sonia Randhawa, Tirtha Mukherjee
Version undefined posted 06 December 2024
Posted
Dec 06, 2024
10.26434/chemrxiv-2024-g9lh6
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Crystallization of Small Molecules in Lyotropic Liquid Crystals

, Authors: Xinxiang Lei, Wen-Xuan Wang, Li-Wen Bai, Yong-Liang Shao, Xiao-Yang Han, Jun He, Jing Li
Version undefined posted 06 December 2024
Posted
Dec 06, 2024
10.26434/chemrxiv-2024-cbwhd
 
Category: Catalysis
,
Working Paper
, Title:

Quantifying the Reduction of Kinetic Overpotential on Magnetic Electrocatalysts under Magnetic Fields

, Authors: Yu Xia, Weiyuan Chen, Priscila Vensaus, Yunchang Liang, Magalí Lingenfelder, Wenbo Ju
Version undefined posted 06 December 2024
Posted
Dec 06, 2024
10.26434/chemrxiv-2024-4rlmq
 
Category: Catalysis
,
Working Paper
, Title:

Modular perovskite-BiVO4 artificial leaves towards syngas synthesis on a m2 scale

, Authors: Virgil Andrei, Yu-Hsien Chiang, Motiar Rahaman, Miguel Anaya, Taeheon Kang, Edoardo Ruggeri, Samuel D. Stranks, Erwin Reisner
Version undefined posted 06 December 2024
Posted
Dec 06, 2024
10.26434/chemrxiv-2024-0q272
 
Category: Organic Chemistry
,
Working Paper
, Title:

Rapid Functionalization of Polycarbonates and Polyurethanes via Organocatalyzed SNAr

, Authors: Eddy Wei Ping Tan, Yi Yan Yang, James Hedrick, Nathaniel Park
Version undefined posted 06 December 2024
Posted
Dec 06, 2024
10.26434/chemrxiv-2024-t87k5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Electrostatic interaction between SARS-CoV-2 and charged surfaces: Spike protein evolution changed the game

, Authors: Marc Domingo, Horacio Guzman, Matej Kanduc, JORDI FARAUDO
Version undefined posted 06 December 2024
Posted
Dec 06, 2024
10.26434/chemrxiv-2024-mrmjk-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Improved description of environment and vibronic effects with electrostatically embedded ML potentials

, Authors: Kirill Zinovjev, Carles Curutchet
Version undefined posted 06 December 2024
Posted
Dec 06, 2024
10.26434/chemrxiv-2024-kvhzf-v2
 
Category: Materials Science
,
Working Paper
, Title:

Learning descriptors to predict organic structure-directing agent applicability in zeolite synthesis

, Authors: Alexander Hoffman, Mingrou Xie, Rafael Gómez-Bombarelli
Version undefined posted 06 December 2024
Posted
Dec 06, 2024
10.26434/chemrxiv-2024-mbg26-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

PM6-ML: The Synergy of Semiempirical Quantum Chemistry and Machine Learning Transformed into a Practical Computational Method

, Authors: Martin Nováček, Jan Řezáč
Version undefined posted 06 December 2024
Posted
Dec 06, 2024
10.26434/chemrxiv-2024-3nwwv-v3
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Influence of temperature on selenium mobility under contrasting redox conditions: a sediment flow-through reactor experiment

, Authors: Audrey Laberge-Carignan, Florence Mercier, Dominic Larivière, Raoul-Marie Couture
Version undefined posted 06 December 2024
Posted
Dec 06, 2024
10.26434/chemrxiv-2024-1w0d2-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Dinitroacetylene: Can it be Made?

, Authors: Lara Harter, Martin Rahm, Guillaume Bélanger-Chabot
Version undefined posted 06 December 2024
Posted
Dec 06, 2024
10.26434/chemrxiv-2024-sftwx-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Optical Properties of Phenylthiolate Capped CdS Nanoparticles

, Authors: Eimear Madden, Martiijn Zwijnenburg
Version undefined posted 06 December 2024
Posted
Dec 06, 2024
10.26434/chemrxiv-2024-547lt-v2
 
Category: Materials Science
,
Review
, Title:

Nanoscale Materials in Biomedical Applications of Sensors: Insights from a Comprehensive Landscape Analysis

, Authors: Kavita A. Iyer, Rumiana Tenchov, Krittika Ralhan, Robert E. Bird, Leilani Lotti Diaz, kevin J. Hughes, Magesh Ganesan, Julian Ivanov, Qiongqiong Zhou
Version undefined posted 06 December 2024
Posted
Dec 06, 2024
10.26434/chemrxiv-2024-s75wv-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Effect of multiple cationic substitutions on structure and magnetism of honeycomb-layered hexagonal tellurates Na2M2TeO6 (M = Co, Ni, Cu, Zn)

, Authors: Vladimir Nalbandyan, Igor Shukaev, Maria Evstigneeva, Alexander Vasiliev, Tatyana Vasilchikova
Version undefined posted 06 December 2024
Posted
Dec 06, 2024
10.26434/chemrxiv-2024-5pcps
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Martini 3 coarse-grained models for carbon nanomaterials

, Authors: Roshan Shrestha, Riccardo Alessandri, Martin Vögele, Paulo Souza, Siewert-Jan Marrink, Luca Monticelli
Version undefined posted 06 December 2024
Posted
Dec 06, 2024
10.26434/chemrxiv-2024-6s1wj
 
Category: Catalysis
,
Working Paper
, Title:

Hydroboration of Nitriles and N-Heteroarenes by Cooperative Iron Catalysis: A Kinetic and Mechanistic Study

, Authors: Laura Grose, Yi Zhang, Samuel Oultram, Ryan Schwamm, Sam de Visser, Darren Willcox
Version undefined posted 06 December 2024
Posted
Dec 06, 2024
10.26434/chemrxiv-2024-3c938
 
Category: Organic Chemistry
,
Working Paper
, Title:

Peptide Backbone Cleavage and trans-Amidation via Thioester-to-Imide Acyl Transfer

, Authors: Bengt Herbert Gless, Sabrina Schmied, Christian Adam Olsen
Version undefined posted 06 December 2024
Posted
Dec 06, 2024
10.26434/chemrxiv-2024-wtd2k
 
Category: Materials Science
,
Working Paper
, Title:

Tailoring One-dimensional Assemblies of Chiral Bowl-shaped Molecules with Diverse Enantiomers and Polar Column Alignments

, Authors: Daigo Miyajima, Dan He, Barun Dhara, Cheng Zhang, Atsuko Nihonyanagi, Hiroyuki Inuzuka, Eiju Hara, Shunsuke Sato, Kiyohiro Adachi, Daisuke Hashizume, Go Watanabe, Kou Okuro
Version undefined posted 06 December 2024
Posted
Dec 06, 2024
10.26434/chemrxiv-2024-kgnbp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Development of Potent and Selective RIPK1 Degraders with In Vivo Efficacy for Cancer Treatment

, Authors: Zhen Zhang, Chunrong Li, Nina Hawkins, Ramesh Mudududdla, Yiming Nie, Peng-Kai Liu, Penghsuan Huang, Natalia Del Rio, Hao Chang, Matthew Brown, Lingjun Li, Weiping Tang
Version undefined posted 06 December 2024
Posted
Dec 06, 2024
10.26434/chemrxiv-2024-7xtr9
 
Category: Organic Chemistry
,
Working Paper
, Title:

Switching Between MHAT and Concerted Pathway: Ligand Controlled Regiodivergent Synthesis of Alkyl-Alkoxysilanes

, Authors: Bincy Chindan, Anagha Syam, Thayalan Rajeshkumar, Laurent Maron, Ramesh Rasappan
Version undefined posted 06 December 2024
Posted
Dec 06, 2024
10.26434/chemrxiv-2024-54chr
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery of de novo Macrocycle Inhibitors of Histone Deacetylase 11

, Authors: Daniela Danková, Alexander Nielsen, Anna Zarda, Tobias Hansen, Marie Hesse, Michaela Benová, Athanasios Tsiris, Christian R. O. Bartling, Edward J. Will, Kristian Strømgaard, Carlos Moreno-Yruela, Christian Heinis, Christian Adam Olsen
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-cd4tz
 
Category: Catalysis
,
Working Paper
, Title:

Recycling of Polyolefins Using Recycled PVC under Sunlight

, Authors: Heng Liu, Ding-Wei Ji, Su-Yang Xu, Zhi-Hui Wang, Shi-Yu Guo, Qing-An Chen
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-gtxv4
 
Category: Nanoscience
,
Working Paper
, Title:

Faceted 3D Supercrystals for Plasmonic Photocatalysis: Design, Reactivity and Operando Studies

, Authors: Charlène Brissaud, Wajdi Chaâbani, Jesus Giraldez-Martinez, Meyssa Mockbel, Eva Yazmin Santiago, Jaime Gabriel Trazo, Stéphanie Lau-Truong, Gaëlle Blond, Marco Faustini, Cyrille Hamon, Lucas V. Besteiro, Jean-Yves Piquemal, Miguel Comesana-Hermo
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-rmdqj
 
Category: Catalysis
,
Working Paper
, Title:

Engineering substrate acceptance of Resveratrol O-Methyltransferase from Vitis vinifera for the selective synthesis of O-methyl protected biobased hydroxystyrenes

, Authors: Kamela Myrtollari, Andrea M. Chánique, Daniel Kracher, Daniela P. Herrera, Joaquín Gutierrez Benavente, Andreas Schüller, Robert Kourist
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-8rfjp
 
Category: Energy
,
Working Paper
, Title:

Effect of tertiary amine selection on CO2 to formic acid hydrogenation with Au-np catalyst

, Authors: Anouk W.N. de Leeuw den Bouter, Luca M.P. Meijer, Larissa Brito, Adeline Miquelot, Pierre Olivier, John van der Schaaf
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-xsgmm
 
Category: Materials Science
,
Working Paper
, Title:

A Self-Driving Lab for Nano- and Advanced Materials Synthesis

, Authors: Mohammad Zaki, Carsten Prinz, Bastian Ruehle
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-f13l1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Sphingomyelin Slows Interfacial Hydrogen-bonding Dynamics in Lipid Membranes

, Authors: Cong Xu, James Fitzgerald III, Edward Lyman, Carlos Baiz
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-42pt6
 
Category: Materials Chemistry
,
Working Paper
, Title:

Molecular simulation study of all-silica zeolites for the adsorptive removal of airborne chloroethenes

, Authors: Michael Fischer
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-w6kxl-v2
 
Category: Catalysis
,
Working Paper
, Title:

Pivotal role of triethanolamine species in Rhodi-um-catalysed carbon dioxide photoreduction

, Authors: Alisa Ranscht, Albert Solé-Daura, Thomas C. Robinson, Ashta C. Ghosh, Youven Benseghir, Mohammed H. Alkhurisi, Cindy-Ly Tavera-Méndez, Pauline Bredy, Elsje Alessandra Quadrelli, Anne Lesage, Jérôme Canivet, Caroline Mellot-Draznieks, Florian M. Wisser
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-5dcf2
 
Category: Catalysis
,
Working Paper
, Title:

Surfactant-free colloidal gold nanoparticles: room temperature synthesis, size control and opportunities for catalysis

, Authors: Dionysis Panagopoulos, Armin Asghari Alamdari, Jonathan Quinson
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-qqbpj-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Understanding the Nitrogen Reduction Reaction Mechanism on CuFeO2 Photocathodes

, Authors: Julian Beßner, Timo Jacob
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-sc8jv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Robust Automated Truncation Point Selection for Molecular Simulations

, Authors: Finlay Clark, Daniel Cole, Julien Michel
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-ltphc-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The First Quaternary Bismuthide Zintl Phase Ba8Zn2-xIn3+xBi10 with complex Crystal Structure

, Authors: Simeon Ponou, Daniel Grüner, Holger Kleinke, Anja-Verena Mudring
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-bz4cj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

When Carbon Monoxide goes “Upside Down”: Vibrational Signatures of CO at NaCl(100) from Ab Initio Molecular Dynamics

, Authors: Shreya Sinha, Alec M. Wodtke, Peter Saalfrank
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-slrc0
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Heterometallic CuCd and Cu2Zn complexes with o-vanillin and its Schiff base derivative: slow magnetic relaxation and catalytic activity associated with Cu(II) centers

, Authors: Olga Vassilyeva, Oksana Nesterova, Alina Bieńko, Urszula Komarnicka, Elena Buvaylo, Svitlana Vasylieva, Brian Skelton, Dmytro Nesterov
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-5m8m7
 
Category: Catalysis
,
Working Paper
, Title:

Dynamic site-interconversion reduces the induction period of methanol-to-olefin conversion

, Authors: Toyin Omojola
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-wpr4m-v3
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Open-source and FAIR Research Software for Proteomics

, Authors: Yasset Perez-Riverol, Wout Bittremieux, William S. Noble, Lennart Martens, Aivett Bilbao, Michael R. Lazear, Bjorn Grüning, Daniel S. Katz, Michael J. MacCoss, Chengxin Dai, Jimmy K. Eng, Robbin Bouwmeester, Michael Robert Shortreed, Enrique Audain, Timo Sachsenberg, Jeroen Van Goey, Georg Wallmann, Bo Wen, Lukas Käll, William E. Fondrie
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-wf6dw
 
Category: Organic Chemistry
,
Working Paper
, Title:

Lithium Zincate-Enabled Divergent Synthesis: Regioselective One-Pot Formation of Heteroaryl Compounds

, Authors: Alexandre Pierret, Kevin Magra, Hugo Lopez, Thomas Kauffmann, Clément Denhez, Ibrahim Abdellah, Christophe Werlé, Alexandre Vasseur
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-sprs6
 
Category: Physical Chemistry
,
Working Paper
, Title:

Coherent Vibrational Dynamics in an Isolated Peptide Captured with 2D IR Spectroscopy

, Authors: Zifan Ma, Laura McCaslin, Joseph Fournier
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-sr8sl
 
Category: Organic Chemistry
,
Working Paper
, Title:

Harnessing Tethered Nitreniums for Diastereoselective Amino-Sulfonoxylation of Alkenes

, Authors: Shyam Sathyamoorthi, Appasaheb Nirpal, Dnyaneshwar Gorve, Steven Kelley
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-9dp99
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Assessing the magnitude of multi-site flaring events attributed to supply chain disruptions in oil and gas production basins

, Authors: Colette Schissel, Erin Tullos, David Allen
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-143h3
 
Category: Catalysis
,
Working Paper
, Title:

Friedel-Crafts reaction with polyolefins as alkylation reagents and poly(vinyl chloride) as initiator

, Authors: Xinyue Tan, Yizhou Yang, Zhen Hua Li, Huadong Wang
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-17kvm
 
Category: Polymer Science
,
Working Paper
, Title:

A Nonaromatic Room-Temperature Phosphorescent Hydrogel with Shape Memory Effect and Ultra-High Elastic Modulus based on Partially Hydrolyzed Polyacrylonitrile

, Authors: Wendi Xie, Junwen Deng, Yalu Cai, Yanle Wang, Shuning He, Yunhao Bai, Jinsheng Xiao, Xuanshu Zhong, Junyao Jiang, Huiliang Wang
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-383sc
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

The invisible footprint of climbing shoes: high exposure to rubber additives in indoor facilities

, Authors: Anya Sherman, Thibault Masset, Lukas Wimmer, Leah K. Leah Maruschka, Lea Ann Dailey, Thorsten Hüffer, Florian Breider, Thilo Hofmann
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2023-r6t15-v4
 
Category: Catalysis
,
Working Paper
, Title:

Enzyme enhancement through computational stability design targeting NMR-determined catalytic hotspots

, Authors: Luis I. Gutierrez-Rus, Eva Vos, David Pantoja-Uceda, Gyula Hoffka, Jose Gutierrez-Cardenas, Mariano Ortega-Muñoz, Valeria A. Risso, Maria Angeles Jimenez, Shina Caroline Lynn Kamerlin, Jose M. Sanchez Ruiz
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-7xxzg-v2
 
Category: Energy
,
Working Paper
, Title:

Interlayer expansion of hydrogen titanate anodes improves electrochemical Na+ intercalation kinetics and reversibility

, Authors: Mennatalla Elmanzalawy, Maciej Tobis, Wan-Yu Tsai, Simon Fleischmann
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-d9x01
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Data-driven site occupancy statistics in cubic Prussian Blue

, Authors: Sebastian Baumgart, Axel Groß, Mohsen Sotoudeh
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-42s4z
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Linnett is back: understanding chemical bonds through the lens of Born maxima

, Authors: María Menéndez-Herrero, Evelio Francisco, Angel Martín Pendás
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-40rtz
 
Category: Catalysis
,
Working Paper
, Title:

Iridium Catalyzed Enantioselective C3 Allenylation of Pyridines

, Authors: Pankaj Roy, Pratibha Mahto, Santanu Mukherjee
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-934x8
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantio- and Diastereoselective Synthesis of Axially Chiral Biaryl Sulfilimines via Cu/Co Anion Catalyzed Sulfur-Arylation of Sulfenamides

, Authors: Xiangyu Liu, Zenghui Ye, Jici Liu, Yanqi Wu, Fengzhi Zhang
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-64q6x
 
Category: Organic Chemistry
,
Working Paper
, Title:

Can Azomethine Ylides be Considered as Frustrated Lewis Pairs?

, Authors: Sudip Baguli, Subham Sarkar, Dibyendu Mallick, Debabrata Mukherjee
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-b2r6c
 
Category: Catalysis
,
Working Paper
, Title:

Balancing Reactant Adsorption for Ultra-Stable Electrocatalytic Methanol Oxidation Reaction

, Authors: Yang Liu, Ruyan Wu, Yongzhen Jin, Jiaye Dong, Hongju Li, Jianhui Wang
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-dtt68
 
Category: Organic Chemistry
,
Working Paper
, Title:

Iridium-Catalyzed Asymmetric Allenylic Substitution via Kinetic Resolution Enabled by New Monodentate Ligands

, Authors: Youshao Tu, Xiangfeng Lin, Chaoshen Zhang, Jianwei Sun
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-6qmft
 
Category: Organic Chemistry
,
Working Paper
, Title:

Catalytic Phosphorylation of Tyrosine via a Radical Arbuzov Reaction

, Authors: Benjamin Shennan, Tomoyuki Fukuta, Mina Yamane, Takeshi Koyama, Harunobu Mitsunuma, Motomu Kanai
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-j53bb
 
Category: Catalysis
,
Working Paper
, Title:

Effects of charge, dopant, and H saturation on the hydrogen evolution activity of Au25-based thiolate-protected nanoclusters

, Authors: Laura Laverdure, Nisha Mammen, Hannu Häkkinen, Karoliina Honkala
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-xv0nd
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Inhibition of Subunit Exchange and N-Finger Rearrangement in SARS-CoV-2 Main Protease by Peptidomimetic Inhibitors

, Authors: Syuan-Ting Kuo, Zhenyu Xi, Yan Sheng, Shiqing Xu, Wenshe Liu, David. H. Russell, Xin Yan
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-j6v9f
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Including physics-informed atomization constraints in neural networks for reactive chemistry

, Authors: Shuhao Zhang, Michael Chigaev, Olexandr Isayev, Richard Messerly, Nicholas Lubbers
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-lsp3k
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A single outer-sphere amino-acid substitution turns on the NO reactivity of a hemerythrin-like protein

, Authors: THERESE ALBERT, NATASHA PENCE, FANGFANG ZHONG, EKATERINA PLETNEVA, PIERRE MOENNE-LOCCOZ
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-b8x26
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The Binuclear Copper State of Peptidylglycine Monooxygenase Visualized through a Selenium-Substituted Peptidyl-Homocysteine Complex

, Authors: Ninian Blackburn, Evan Welch, Katherine Rush, Karsten Eastman, Vahe Bandarian
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-j1rq5
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Investigating whether alcohol is transformed to norepinephrine or dopamine in the mouse brain: preliminary findings

, Authors: Piotr Wlaź, Paul J. Fitzgerald, Paweł Żmudzki, Katarzyna Socala
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-pt4fp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Tensor Train Optimization for Conformational Sampling of Organic Molecules

, Authors: Christopher Zurek, Ruslan A. Mallaev, Alexander Paul, Nils van Staalduinen, Philipp Pracht, Roman Ellerbrock, Christoph Bannwarth
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-jjns1-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Nitrate Radical Cannot Initiate Oxidation of Hg(0) to Hg(II) in the Laboratory or at Ground Level in the Atmosphere

, Authors: Darshi Hewa Tharika Edirappulige, Lan Cheng, Pedro Castro, Theodore Dibble
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-qwh3w-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Particulates and Gaseous Emission from Indian Agricultural Sector and Health Burden Attributable to Agricultural PM2.5

, Authors: Roshan Kumar Singh, Seema Prajapati, Indra Mohan Nigam, Ran Zhao, Tarun Gupta
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-hxdbt
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Autoparty: Machine Learning-Guided Visual Inspection of Molecular Docking Results

, Authors: Laura Shub, Magdalena Korczynska, Duncan F. Muir, Fang-Yu Lin, Alan M. Mathiowetz, Michael J. Keiser
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-7p4ws
 
Category: Polymer Science
,
Working Paper
, Title:

Vulcanization accelerators and silica coupling agents in polyisoprene melts

, Authors: Nikolaos Patsalidis, George Papakonstantopoulos, Jan Domurath, Patrycja Polinska, Craig Burkhart, Vagelis Harmandaris, Manolis Doxastakis
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-xh6t3-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Merging Photoexcited Nitroarenes with Lewis Acid Catalysis for the Anti-Markovnikov Oxidation of Alkenes

, Authors: Joshua Paolillo, Mahmoud Saleh, Ethan Junk, Marvin Parasram
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-3mcc5-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Accessing Azetidines through Magnesium-Mediated Nitrogen Atom Transfer from Iminoiodinane to Donor-Acceptor Cyclopropanes

, Authors: Ajay Bansode, Lifeng Yin, Ning Deng, Mahmoud Afrasi, Yiyi Zhu, Marvin Parasram
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-sgwcn-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Eight-Membered-Ring-Forming Chain-Growth Cyclopolymerization of 2,2'-Diisocyano-1,1'-binaphthalenes for the Synthesis of Helical Poly([1,4]diazocine-2,3-diyl)s

, Authors: Yukako Yoshinaga, Ryo Nishimaru, Michinori Suginome
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-k99r6-v3
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Molybdenum-catalyzed ammonia synthesis using zero-valent metal powder with alcohols or water

, Authors: Taichi Mitsumoto, Yoshiaki Nishibayashi
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-cpv8t
 
Category: Organic Chemistry
,
Working Paper
, Title:

Halogen Bond-catalyzed Pictet-Spengler Reaction

, Authors: Mattis Damrath, Alessandra Döring, Boris Johannes Nachtsheim
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-nmfdb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Testing the acceleration of the flavin-N(5)-hydroperoxide formation by O2 binding in monooxygenase EncM by QM/MM MD simulations

, Authors: Konstantin Odintsov, Tatiana Domratcheva
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-b5vgf
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Assembling Branched and Macrocyclic Peptides on Proteins

, Authors: Sven Ullrich, Santhanalaxmi Kumaresan, Marina Rahman, Bishvanwesha Panda, Richard Morewood, Christoph Nitsche
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-9vm9l
 
Category: Organic Chemistry
,
Working Paper
, Title:

Multigram Synthesis of 3-Azabicyclo[3.1.1]heptane Derivatives Including Bicyclic Thalidomide Analogs

, Authors: Viacheslav Lysenko, Anton Portiankin, Oleh Shyshlyk, Timur Savchenko, Kostiantyn Nazarenko, Alexander Kostyuk, Oleksandr Golovchenko, Volodymyr Brovarets, Oleksandr Grygorenko
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-kqrw0
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Green light activated dual-action Pt(IV) prodrug with enhanced PDT activity

, Authors: Olga Krasnovskaya, Daniil Spector, Vladislav Bykusov, Yulia Isaeva, Roman Akasov, Anastasia Zharova, Igor Rodin, Mikhail Vokuev, Vita Nikitina, Alexander Martynov, Elena Beloglazkina
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-bgzv3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Novel Tet3 enzymes for next generation epigenetic sequencing

, Authors: Özge Simsir, Tobias Walter, Hanife Sahin, Thomas Carell, Sabine Schneider
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-3zd08
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Catalyst-Free Depolymerization of Aromatic and Aliphatic Polyesters Using Me3SiI

, Authors: Jean-Claude BERTHET, Thibault CANTAT, Marie KOBLYLARSKI, Xin LIU
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-gz0vj
 
Category: Catalysis
,
Working Paper
, Title:

A new class of ligand derived from the reactions of bis(dialkylphosphino)amines and 9-diazofluorene: preparation, structure and reactivity

, Authors: Matthew Laprade, Katherine Robertson, Jason Clyburne, Christopher Kozak
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-0z9l6
 
Category: Organic Chemistry
,
Working Paper
, Title:

Rhodium/Indium Heterobimetallic Alloy as an Effective Catalyst for Reductive C(sp3)–O Silylation of Ethers with Chlorosilanes

, Authors: Rin Seki, Haruka Kido, Kana Ko, Kaoru Imoto, Hiroki Miura, Tetsuya Shishido, Yoshiaki Nakao
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-v9565
 
Category: Materials Science
,
Working Paper
, Title:

Exploring the Atomic-Scale Interactions at the Interface of Reducible Oxide and Ruthenium Nanocatalyst in Ammonia Decomposition

, Authors: Mansu Kim, Jian Liu, Jonghwan Park, Sohui Kim, Kunmo Koo, Vinayak P. Dravid, Dongmok Whang, Joseph T. Hupp
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-4qn97
 
Category: Energy
,
Working Paper
, Title:

Understanding and optimizing Li substitution in P2-type Sodium Layered Oxides for Sodium-Ion Batteries

, Authors: Mingfeng Xu, Giovanni Gammaitoni, Michael Häfner, Eduardo Villalobos-Portillo, Carlo Marini, Matteo Bianchini
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-7x9sm
 
Category: Organic Chemistry
,
Working Paper
, Title:

Aluminum Photosensitizers with Long-lived Triplet States on Trial: Synthesis, Crystal Structures, Photophysical and Photobiological Properties of Tris(dipyrrinato)aluminum(III) Complexes

, Authors: Zoi Melissari, Brendan Twamley, Lígia C. Gomes-da-Silva, John E. O'Brien, Fábio A. Schaberle, Christopher J. Kingsbury, René M. Williams, Mathias O. Senge
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-ftq9n
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Machine-Learned "Chemical Intuition" to Overcome Spectroscopic Data Scarcity

, Authors: Cailum M. K. Stienstra, Teun van Wieringen, Liam Hebert, Patrick Thomas, Kas J. Houthuijs, Giel Berden, Jos Oomens, Jonathan Martens, W. Scott Hopkins
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-rzqmh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exploring Defects and Dopability Limits of Solid Electrolytes: a Computational Study

, Authors: Yasmine Benabed, Diana Dahliah, Mickaël Dollé, Geoffroy Hautier
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-964md
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Evaluation of Membrane Mimetics for the Native Ion Mobility – Mass Spectrometry Analysis of Membrane Proteins

, Authors: Iliana Levesque, Kristine Parson, Sarah Fantin, Brandon Ruotolo
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-pv57n
 
Category: Catalysis
,
Working Paper
, Title:

Designing Electrocatalytic Mediators and Understanding Site-selectivity for C(sp3)-H Activation Using First-Principles Calculations

, Authors: Mayank Tanwar, Yu Kawamata, Phil S. Baran, Matthew Neurock
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-l2jgc
 
Category: Materials Science
,
Working Paper
, Title:

CrysText: A Generative AI Approach for Text-Conditioned Crystal Structure Generation using LLM

, Authors: Trupti Mohanty, Maitrey Mehta, Hasan M. Sayeed, Vivek Srikumar, Taylor D. Sparks
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-gjhpq
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Using Measurement-Informed Inventory to Assess Emissions in the Denver-Julesburg Basin

, Authors: Arthur Santos, Winrose Mollel, Jerry Duggan, Anna Hodshire, Prajay Vora, Daniel Zimmerle
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-g2bt9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

UMAP-clustering split for rigorous evaluation of AI models for virtual screening on cancer cell lines

, Authors: Qianrong Guo, Saiveth Hernandez, Pedro Ballester
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-f1v2v
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Testing a heterogeneous polarizable continuum model against exact Poisson boundary conditions

, Authors: Paige Bowling, Montgomery Gray, Suranjan Paul, John Herbert
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-9wfb9
 
Category: Materials Science
,
Working Paper
, Title:

Unravelling antisymmetric exchange in a coordination polymer made of copper chloride and triazole

, Authors: Hidetsugu Shiozawa, Shiraz Ahmed Siddiqui, Alexander Prado-Roller, Michael Eisterer
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-1hrrp
 
Category: Materials Science
,
Review
, Title:

Molecular Simulation Study of Elasticity of Fluid-Saturated Zeolites

, Authors: Santiago Flores Roman, Alina Emelianova, Gennady Gor
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-v2d9h
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

PAH101: A GW +BSE Dataset of 101 Polycyclic Aromatic Hydrocarbon (PAH) Molecular Crystals

, Authors: Siyu Gao, Xingyu Liu, Yiqun Luo, Xiaopeng Wang, Kaiji Zhao, Vincent Chang, Bohdan Schatschneider, Noa Marom
Version undefined posted 11 December 2024
Posted
Dec 11, 2024
10.26434/chemrxiv-2024-ms8x6-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Discovering CO Adsorption and Desorption Pathways from Chemical Reaction Neural Networks Modeling of Transient Kinetics Spectroscopy

, Authors: Jay Shukla, Xiaohui Qu, Zubin Darbari, Marija Iloska, Jorge Anibal Boscoboinik, Qin Wu
Version undefined posted 11 December 2024
Posted
Dec 11, 2024
10.26434/chemrxiv-2024-bt323
 
Category: Organic Chemistry
,
Working Paper
, Title:

Flow electroreductive nickel-catalyzed cyclopropanation of alkenes using gem-dichloroalkanes

, Authors: Morgan Regnier, Clara Vega, Dimitris Ioannou, Zhenyu Zhang, Timothy Noel
Version undefined posted 11 December 2024
Posted
Dec 11, 2024
10.26434/chemrxiv-2024-hvqtz
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

A Chemical Language Model for Molecular Taste Prediction

, Authors: Yoel Zimmermann, Leif Sieben, Henrik Seng, Philipp Pestlin, Franz Görlich
Version undefined posted 11 December 2024
Posted
Dec 11, 2024
10.26434/chemrxiv-2024-d6n15-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Luisa Pennacchio, Maarten van Herpen, Daphne Meidan, Alfonso Saiz-Lopez, Matthew S. Johnson
Version undefined posted 11 December 2024
Posted
Dec 11, 2024
10.26434/chemrxiv-2023-3r8sf-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Automated Structure Analysis of Small Angle Scattering Data via Machine Learning

, Authors: Graham Roberts, Mu-Ping Nieh, Anson Ma, Qian Yang
Version undefined posted 11 December 2024
Posted
Dec 11, 2024
10.26434/chemrxiv-2024-ggnch-v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Imine-Oxazoline (ImOx): A C1-Symmetric N,N-Bidentate Ligand for Asymmetric Catalysis

, Authors: Elliot Silk, Alexander Shtukenberg, Tianning Diao
Version undefined posted 11 December 2024
Posted
Dec 11, 2024
10.26434/chemrxiv-2024-7c6g7-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Precursor Reaction Pathway Leading to BiFeO3 Formation: Insights from Text-Mining and Chemical Reaction Network Analyses

, Authors: Viktoriia Baibakova, Kevin Cruse, Michael Taylor, Carolin Sutter-Fella, Gerbrand Ceder, Anubhav Jain, Samuel Blau
Version undefined posted 11 December 2024
Posted
Dec 11, 2024
10.26434/chemrxiv-2024-xj01h-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Carnitine-based BODIPY Photosensitizer

, Authors: Larissa Maierhofer, Ruth Prieto-Montero, Tamara Cubiella, Aitor Diaz-Andres, David Casanova, Virginia Martinez-Martinez, Maria D. Chiara, Enrique A. Mann, Jose Luis Chiara
Version undefined posted 11 December 2024
Posted
Dec 11, 2024
10.26434/chemrxiv-2024-38npb
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Investigating the compatibility of polymerase chain reaction and oligonucleotide ligation assay for one step detection of point mutations

, Authors: Ayushi Chauhan, Bhushan Toley
Version undefined posted 11 December 2024
Posted
Dec 11, 2024
10.26434/chemrxiv-2024-g1drp
 
Category: Catalysis
,
Working Paper
, Title:

Highly Enantioselective Construction of Oxazolidinone Rings via Enzymatic C(sp3)−H Amination

, Authors: Jadab Majhi, Satyajit Roy, Anwita Chattopadhyay, Rudi Fasan
Version undefined posted 11 December 2024
Posted
Dec 11, 2024
10.26434/chemrxiv-2024-q8jl1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Tunable preparation of β-substituted alkenoate esters via radical alkenylation of C(sp3)–H bonds with allenoates

, Authors: Alexandra Jorea, Roberto Chessa, Davide Ravelli
Version undefined posted 11 December 2024
Posted
Dec 11, 2024
10.26434/chemrxiv-2024-gtpfm
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Donor–acceptor (perylenethienyl)ethylenes as singlet oxygen photogenerating viral inhibitors

, Authors: Maxim Krasilnikov, Roman Mazur, Stepan Chumakov, Vladislav Denisov, Efim Goldenderg, Nikolaenko Yan, Evgeny Bersenev, Timofei Nikitin, Polina Orinicheva, Vladimir Brylev, Evgeny Gulyak, Vladimir Korshun, Vera Alferova, Daniil Gvozdev, Alexey Ustinov
Version undefined posted 11 December 2024
Posted
Dec 11, 2024
10.26434/chemrxiv-2024-jt6ld
 
Category: Physical Chemistry
,
Working Paper
, Title:

NO2 reduction to HONO by small α-hydroxycarbonyls: a laboratory investigation in relevance to nighttime production of atmospheric HONO

, Authors: Subhasis Mandal, Rinjini Saha, Tapas Chakraborty
Version undefined posted 11 December 2024
Posted
Dec 11, 2024
10.26434/chemrxiv-2024-bv03m
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Valerenic acid and iridoid derivatives from the roots of Valeriana officinalis L.

, Authors: Anastasia Orlova, Alena Soboleva, Anastasiia Whaley, Andrei Whaley, Daria Meshalkina, Stepan Gambaryan, Sergey Smirnov, Margarita Shamatova, Yuliya Korolkova, Sergey Kozlov, Eugene Rogozhin, Toni Ditfe, Stanislav Sukhikh, Olga Babich, Andrej Frolov
Version undefined posted 11 December 2024
Posted
Dec 11, 2024
10.26434/chemrxiv-2024-dlfsk
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Persistent Topological Laplacians -- a Survey

, Authors: Xiaoqi Wei, Guo-Wei Wei
Version undefined posted 11 December 2024
Posted
Dec 11, 2024
10.26434/chemrxiv-2023-8c9vh-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The atomic density based tight-binding (aTB) model: A robust and accurate semi-empirical method parameterized for H-Ra; applied to structures, vibrational frequencies, noncovalent interactions, and excited states

, Authors: Yingfeng Zhang, Jin Xiao, Shunyu Wang, Tong Zhu, John Z.H. Zhang
Version undefined posted 11 December 2024
Posted
Dec 11, 2024
10.26434/chemrxiv-2024-7bgrw-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A truncated multi-thiol aptamer-based SARS-CoV-2 electro-chemical biosensor: Towards a variant-specific Point-of-Care Detection with optimized fabrication.

, Authors: Sergio Roberto Molina Ramirez, Nafiseh Samiseresht, Mateo A. Martinez-Roque, Ferdinando Catania, Kevin Graef, Martin Rabe, Andreas Offenhäuser, Dirk Mayer, Gabriela Figueroa Miranda
Version undefined posted 11 December 2024
Posted
Dec 11, 2024
10.26434/chemrxiv-2024-lq6sg
 
Category: Materials Science
,
Working Paper
, Title:

Fluorescence from pentacyanopropenide aggregates in melamine

, Authors: Hanen Mechi, Arthur Mantel, Vipin Mishra, Yuto Urano, Ryo Kitaura, Hidetsugu Shiozawa
Version undefined posted 11 December 2024
Posted
Dec 11, 2024
10.26434/chemrxiv-2024-r0r1z
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

EFGs: A Complete and Accurate Implementation of Ertl’s Functional Group Detection Algorithm in RDKit

, Authors: Gonzalo Colmenarejo
Version undefined posted 11 December 2024
Posted
Dec 11, 2024
10.26434/chemrxiv-2024-ptsbg
 
Category: Materials Chemistry
,
Working Paper
, Title:

Deep-red to NIR Solution-Processed OLEDs of Donor-Decorated Quinoxaline-based TADF Aggregates

, Authors: Abhishek Kumar Gupta, David Cordes, Alexandra Slawin, Stuart Warriner, Ifor Samuel, Eli Zysman-Colman
Version undefined posted 11 December 2024
Posted
Dec 11, 2024
10.26434/chemrxiv-2024-trlwc
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Development and Validation of a Process Model and Open-Source Process Simulator for Microalgae-Based Tertiary Phosphorus Recovery

, Authors: Ga-Yeong Kim, Hannah Molitor, Xinyi Zhang, Yalin Li, Brian Shoener, Stephanie Schramm, Eberhard Morgenroth, Spencer Snowling, Elaine Hartnett, Ian Bradley, Ameet Pinto, Jeremy Guest
Version undefined posted 11 December 2024
Posted
Dec 11, 2024
10.26434/chemrxiv-2024-rqbzn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Preparative [3+2] cycloaddition of CH2N2 to acrylate derivatives: revising, scope and synthetic applications

, Authors: Serhii Shuvakin, Sergiy Ivonin, Vyacheslav Pendyukh, Olexandr Pashenko, Svitlana Shishkina, Andriy Kozytskiy, Alexander Rozhenko, Uwe Manthe, Tobias Spengler, Dmytro Volochnyuk, Serhiy Ryabukhin
Version undefined posted 11 December 2024
Posted
Dec 11, 2024
10.26434/chemrxiv-2024-5w2q4
 
Category: Polymer Science
,
Working Paper
, Title:

Radical Homopolymerization of α-Olefins to Synthesize Polysulfones – a “SO2-free” Approach

, Authors: Yifan Li, Bang An, Lixing Sun, Tingting Sun
Version undefined posted 11 December 2024
Posted
Dec 11, 2024
10.26434/chemrxiv-2024-sdjcb
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

New class of fluorogenic probes for antigens based on DARPin-silicon pyronine conjugates

, Authors: Mamiko Nakadate, Ryosuke Kojima, Naoki Seike, Ryo Tachibana, Kyohhei Fujita, Mako Kamiya, Andreas Plückthun, Yasuteru Urano
Version undefined posted 11 December 2024
Posted
Dec 11, 2024
10.26434/chemrxiv-2024-3pplw
 
Category: Physical Chemistry
,
Working Paper
, Title:

Specific Anion Effects on the Growth and Stability of Poly (2-ethyl-2-oxazoline)/Tannic Acid Layer by Layer Films

, Authors: Adem Levent Demirel, Elda Beruhil Bahar Adatoz
Version undefined posted 11 December 2024
Posted
Dec 11, 2024
10.26434/chemrxiv-2024-z046h
 
Category: Materials Chemistry
,
Working Paper
, Title:

Harnessing Hydrophobic and π-π Interactions to Manipulate Kinetics of Aqueous Self-Assembly for Tailorable Architectures and Functions

, Authors: zhiliang li, lukun li
Version undefined posted 11 December 2024
Posted
Dec 11, 2024
10.26434/chemrxiv-2024-t0lhz
 
Category: Materials Chemistry
,
Working Paper
, Title:

Bottom-Up Computational Design of Shape-Selective Organic Macrocycles for Humid CO2 Capture

, Authors: Tao Liu, Qu Hang, Sam D. Harding, Isaiah Borne, Linjiang Chen, John W. Ward, Simon C. Weston, Andrew I. Cooper
Version undefined posted 11 December 2024
Posted
Dec 11, 2024
10.26434/chemrxiv-2024-5vwn0
 
Category: Catalysis
,
Working Paper
, Title:

Electrochemical Dissolution: Paths in High-Entropy Alloy Composition Space

, Authors: Mads K. Plenge, Jack K. Pedersen, Luis A. Cipriano, Jan Rossmeisl
Version undefined posted 11 December 2024
Posted
Dec 11, 2024
10.26434/chemrxiv-2024-4vt27
 
Category: Materials Science
,
Working Paper
, Title:

indexGIXS – software for visualizing and interactive indexing of grazing-incidence scattering data

, Authors: Detlef-M. Smilgies, Ruipeng Li
Version undefined posted 11 December 2024
Posted
Dec 11, 2024
10.26434/chemrxiv-2021-j1bww-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Design of D-π-A type cyclo[18]carbon derivatives with excellent optical nonlinearity: A theoretical perspective

, Authors: Jingbo Xu, Jiaojiao Wang, Xiaohui Chen, Wenwen Zhao, Xiufen Yan, Zeyu Liu, Tian Lu, Aihua Yuan
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-8hxsh
 
Category: Organic Chemistry
,
Working Paper
, Title:

The Piancatelli rearrangement of AMF (5-azidomethylfurfural) derivatives: a biobased opportunity for the synthesis of nitrogenous cyclopentenones

, Authors: Clementine MAYET, Jerome BIGNON, JEAN-FRANCOIS BETZER
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-r98bn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Visible-Light-Induced Synergistic W/Cr Catalyzed gem-Difluoroallylation of Unactivated Alkanes

, Authors: Zhijie Zhang, Yue Zhang, Xinyu Xie, Hua-Wei Liu, Tianshuai Zhu, Jing-Jing Zhang, Meng-Yang Hu, zhen chen
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-bhcdp
 
Category: Polymer Science
,
Working Paper
, Title:

Dual-Wavelength Vat Photopolymerization with Dissolvable, Recyclable Support Structures

, Authors: Nicholas S. Diaco, Carl J. Thrasher, Max M. Hughes, Kevin A. Zhou, Michael N. Durso, Saechow Yap, Robert J. Macfarlane, A. John Hart
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-5wh98
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Biological potential of methanol extracts from plants of the genus Spiraea L. growing in Russia

, Authors: Anastasia Orlova, Alena Soboleva, Elena Tsvetkova, Svetlana Silinskaia, Yana Esaulkova, Tatiana Veklich, Vladimir Zarubaev, Ksenia Fedoseeva, Ilya Akberdin, Semyon Kolmykov, Vera Kostikova, Andrej Frolov
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-q1w8k
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Synthetic Strategy for mRNA Encapsulation and Gene Delivery with Metal-Organic Frameworks

, Authors: Harrison Lawson, Huy Nguyen, Keng Lee, Nattarat Wongsuwan, Ayesha Tupe, Mariah Arral, Anne Behre, Mengrou Lu, Adam Feinberg, Kathryn Whitehead, Si-Yang Zheng
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-mlcss-v2
 
Category: Materials Science
,
Working Paper
, Title:

Computational Insights into the Energetics of Single C2-C10 Aliphatic Moieties Adsorbed on Hydrogenated Silicon (111) Surface

, Authors: Francesco Buonocore, Sara Marchio, Simone Giusepponi, Massimo Celino
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-9bdxz-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular conductance calculations on single-molecule junctions using projection-based density functional embedding

, Authors: Dávid P. Jelenfi, Attila Tajti, Péter G. Szalay
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-vdcjv-v3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Crystalline 1D Coordination Polymer Inhibitor Layer Leads to Vertical Sidewalls in Selectively Deposited ZnO on Nanoscale Patterns

, Authors: Alexander Shearer, Yukio Cho, Miso Kim, Andreas Werbrouck, Tzu-Ling Liu, Chris Takacs, Bonggeun Shong, Stacey F Bent
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-3w2np
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Fractionation of Squid Pens with Ionic Liquids – An upgraded β-Chitin and Shellfish Protein Production

, Authors: Pedro Nakasu, Vinícius Piccoli, Antonio Ovejero-Pérez, Priyanka Kumar, Amir Al-Ghatta, Susiana Melanie, Cariny Polesca, Leandro Martínez, Jason Hallett
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-69rxt
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Influence of the Counterion on the Activation of Nickel(σ-Aryl) Precatalysts

, Authors: Ivo Lindenmaier, Anna Harzer, Markus Ströbele, Ivana Fleischer
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-6xlc0
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

CHITOSAN-BASED BIOCOMPOSITE HYDROGELS WITH SQUID PEN PROTEIN FOR ANIONIC DYES ADSORPTION

, Authors: Maite Martinez, Pedro Nakasu, Susiana Melanie, Talia Shmool, Jason Hallett
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-69zhl
 
Category: Materials Science
,
Working Paper
, Title:

Linear Discriminant Analysis Based Machine Learning and All-Atom Molecular Dynamics Simulations for Probing Electroosmotic Transport in Cationic-Polyelectrolyte-Brush-Grafted Nanochannels

, Authors: Raashiq Ishraaq, Siddhartha Das
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-7gs4p
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Are formic and acetic acid covered TiO2 surfaces hydrophobic?

, Authors: Abhinav S. Raman, Annabella Selloni
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-wpz1l
 
Category: Organic Chemistry
,
Working Paper
, Title:

Development of a scalable synthetic route to (1R,5R)-2,2-dimethoxybicyclo[3.1.0]hexan-3-one: an important intermediate in the synthesis of lenacapavir

, Authors: Aline Nunes De Souza, Nagaraju Sakkani, Daryl Guthrie, Rajkumar Sahani, John Saathoff, Sam Hochstetler, Justina Burns, Saeed Ahmad, George Laidlaw, B. Frank Gupton, Douglas Klumpp, limei jin
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-9rvkg
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Heavily Polluted Tijuana River Drives Regional Air Quality Crisis

, Authors: Benjamin Rico, Kelley Barsanti, William Porter, Paula Stigler Granados, Kimberly Prather
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-mjgbr
 
Category: Catalysis
,
Working Paper
, Title:

Chemoenzymatic Diazo Synthesis Enabled by Enzymatic Halide Recycling with Vanadium-Dependent Haloperoxidases

, Authors: Manik Sharma, Yue Li, Lorenzo Layug, Katherine M. Davis, Kyle F. Biegasiewicz
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-f0w08
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Stereochemistry-aware string-based molecular generation

, Authors: Gary Tom, Edwin Yu, Naruki Yoshikawa, Kjell Jorner, Alán Aspuru-Guzik
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-tkjr1
 
Category: Energy
,
Working Paper
, Title:

Techno-economic Analysis and Optimization of Water-Gas Shift Membrane Reactors for Low-Carbon Hydrogen Production

, Authors: Damian T. Agi, Hani A.E. Hawa, Alexander W. Dowling, Kyle Hawley
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-9cjzc-v4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Generation of abasic sites in DNA by singlet oxygen produced from a photocatalytic reaction

, Authors: Yuuhei Yamano, Kazumitsu Onizuka, Okan Altan, Madoka Sasaki, Ahmed Mostafa Abdelhady, Fumi Nagatsugi
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-7m8fx
 
Category: Inorganic Chemistry
,
Review
, Title:

Abundant Metal-based Sensitization in DSSCs

, Authors: EDOARDO MARCHINI, VALENTIN DIEZ-CABANES, MARIACHIARA PASTORE, STEFANO CARAMORI, PHILIPPE C. GROS
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-4hh1z
 
Category: Physical Chemistry
,
Working Paper
, Title:

Reversed adaptive system of PNIPAM-decorated nanoparticles induced by the ionic strength of the subphase

, Authors: Rafał Zbonikowski, Asghar Aryanfar, Ali Tayyar, Michalina Iwan, Martin Presselt, Jan Paczesny
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-0lkqw
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Assessing the performance of coupled-trajectory schemes on full-dimensional two-state linear vibronic coupling models

, Authors: Peter Schürger, Lea Ibele, David Lauvergnat, Federica Agostini
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-0jn77
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Ru(II)-Catalyzed Late-Stage C-H Amidation of Medicinally Rele-vant Benzodiazepine Scaffold

, Authors: Shourabh Rav, Shiv Shankar Gupta, Sarthi -, Storm Hassell-Hart, John Spencer, Upendra Sharma
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-0r81w
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Improving the reliability of, and confidence in, DFT functional benchmarking through active learning

, Authors: Javier E. Alfonso-Ramos, Carlo Adamo, Éric Brémond, Thijs Stuyver
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-98nc1
 
Category: Materials Science
,
Working Paper
, Title:

DFT Studies on the Effects of Functionalization on the Electronic and Optical Properties of 2,7-di-(N,N-diphenylamino)-9,9-dimethyl-9H-fluorene

, Authors: Benjamin Parks, Lichang Wang
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-1r6z6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Rapid Access to Small Molecule Conformational Ensembles in Organic Solvents Enabled by Graph Neural Network Based Implicit Solvent Model

, Authors: Paul Katzberger, Lea M. Hauswirth, Antonia S. Kuhn, Gregory A. Landrum, Sereina Riniker
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-1hb0b
 
Category: Chemical Engineering and Industrial Chemistry
,
Review
, Title:

Defect-enabled fast gas encapsulation into water lattices for innovative energy storage and decarbonization

, Authors: Ngoc Nguyen, Mirza Galib, Anh Nguyen, Praveen Linga
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-bjv6f
 
Category: Organic Chemistry
,
Working Paper
, Title:

Distal C(sp3)-H Amidation via Ind*RhIII Catalysed Nitrene Transfer using 1,4,2-Dioxazol-5-ones

, Authors: Hannah Ross, Yihui Yu, Liselle Atkin, Daniel Priebbenow
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-m5xps
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Building RNA Concentration Fields

, Authors: Dong-Woo Kim, Moshe Rubanov, Alison Grinthal, Pepijn Moerman, Rebecca Schulman
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-xw2tg
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

NMR characterization of the diastereomeric composition of a model therapeutic oligonucleotide

, Authors: Bartomeu Mir, Margarida Gairí, M. Teresa González, Ariadna Vila-Planas, Maksim Mayzel, Miquel Pons, Martial Piotto, Montserrat Terrazas
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-vcdxr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Evaluating the functional importance of conformer-dependent atomic partial charge assignment

, Authors: Meghan Osato, Hannah Baumann, Jennifer Huang, Irfan Alibay, David Mobley
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-spw5s
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Copper(II) cyclopeptides with ROS-mediated high cytotoxicity

, Authors: Sonia Boga, David Bouzada, Roi Lopez-Blanco, Iria Salvadó, José Brea, María Isabel Loza, Silvia Mena, Gonzalo Guirado, Alice Santoro, Peter Faller, M. Eugenio Vázquez, Miguel Vázquez López
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-dnkbx
 
Category: Materials Chemistry
,
Working Paper
, Title:

An Electrically Conducting, Redox-Complementary Dual-Ligand 2D Graphitic MOF with Orthogonal Charge Transport Pathways

, Authors: Shiyu Zhang, Weikang Zhang, Ashok Yadav, Mohd Ansari, Jonathan Cromer, Jorge Barroso, Gavin McCarver, Wei Zhou, Sourav Saha
Version undefined posted 12 December 2024
Posted
Dec 12, 2024
10.26434/chemrxiv-2024-xl12q
 
Category: Energy
,
Working Paper
, Title:

Realization of a photoelectrochemical cascade for the generation of methanol, a liquid solar fuel

, Authors: Thomas Chan, Calton J. Kong, Grace A. Rome, Darci Collins, Alex J. King, Rajiv Ramanujam Prabhakar, Sarah A. Collins, Michelle S. Young, Mickey J. Wilson, Myles A. Steiner, Adele C. Tamboli, Emily L. Warren, Clifford P. Kubiak, Joel W. Ager, Ann L. Greenaway
Version undefined posted 13 December 2024
Posted
Dec 13, 2024
10.26434/chemrxiv-2024-kxf6j-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Enhanced Sampling with Sub-optimal Collective Variables: Reconciling Accuracy and Convergence Speed

, Authors: Dhiman Ray, Valerio Rizzi
Version undefined posted 13 December 2024
Posted
Dec 13, 2024
10.26434/chemrxiv-2024-mfpcn-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Crystallization of manganese (V) oxides by hydroflux synthesis: Control of anisotropic growth and electrochemical stability

, Authors: Carlos V. M. Inocêncio, Almudena Torres-Pardo, David Montero, Lucien Roach, Pierre-Olivier Autran, Capucine Sassoye, Cyril Aymonier, Aurea Varela, Marina Parras, Christel Laberty-Robert, David Portehault
Version undefined posted 13 December 2024
Posted
Dec 13, 2024
10.26434/chemrxiv-2024-lk8q5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Enhancing Activation Energy Predictions under Data Constraints Using Graph Neural Networks

, Authors: Han-Chung Chang, Ming-Hsuan Tsai, Yi-Pei Li
Version undefined posted 13 December 2024
Posted
Dec 13, 2024
10.26434/chemrxiv-2024-78w36-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Advancing Vapor Pressure Prediction: A Machine Learning Approach with Directed Message Passing Neural Networks

, Authors: Yen-Hsiang Lin, Hsin-Hao Liang, Shiang-Tai Lin, Yi-Pei Li
Version undefined posted 13 December 2024
Posted
Dec 13, 2024
10.26434/chemrxiv-2024-nmnlk-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Scaling Laws for Optimal Turbulent Flow in Tree-Like Networks with Smooth and Rough Tubes and Power-Law Fluids

, Authors: Ashish Garg, Himanshu Mishra, Jayati Sarkar, Sudip K. Pattanayek
Version undefined posted 13 December 2024
Posted
Dec 13, 2024
10.26434/chemrxiv-2024-2zt43-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Relaxation optimized heteronuclear experiments for extending the size limit of RNA nuclear magnetic resonance

, Authors: Aarsh Shah, Heer Patel, Arjun Kanjarpane, Michael Summers, Jan Marchant
Version undefined posted 13 December 2024
Posted
Dec 13, 2024
10.26434/chemrxiv-2024-qs8d7-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Development of an Automated Workflow for Screening the Assembly and Host-Guest Behaviour of Metal-Organic Cages towards Accelerated Discovery

, Authors: Annabel Basford, Aaron Hero Bernardino, Paula Teeuwen, Benjamin Egleston, Joshua Humphreys, Kim Jelfs, Jonathan Nitschke, Imogen Riddell, Rebecca Greenaway
Version undefined posted 13 December 2024
Posted
Dec 13, 2024
10.26434/chemrxiv-2024-hl427-v4
 
Category: Materials Science
,
Working Paper
, Title:

Why Ti3C2Tx MXenes Are Conductive but Not Plasmonic in the Optical Domain

, Authors: Hui Fang, Zhenyao Fang, Anupma Thakur, Vahid Rad, Nithin Chandran B S, Paweł Michałowski, Masoud Soroush, Babak Anasori, Andrew M. Rappe, Zahra Fakhraai
Version undefined posted 13 December 2024
Posted
Dec 13, 2024
10.26434/chemrxiv-2024-rpf17-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Lipoic acid/ethyl lipoate as cleavable comonomers for synthesis of degradable polymer networks

, Authors: Frances Dawson, Maciej Kopeć
Version undefined posted 13 December 2024
Posted
Dec 13, 2024
10.26434/chemrxiv-2024-3f6vk-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis, characterization and reactivity of a series of alkaline earth and rare earth iminophosphoranomethanide complexes

, Authors: Matthew Stevens, Yu Liu, Rebecca Hawker, Luis Lezama, Daniel Reta, Fabrizio Ortu
Version undefined posted 13 December 2024
Posted
Dec 13, 2024
10.26434/chemrxiv-2024-d2cb2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Assessment of the Topology and Oligomerisation States of Coiled Coils Using Metadynamics with Conformational Restraints

, Authors: Evangelia Notari, Christopher Wood, Julien Michel
Version undefined posted 13 December 2024
Posted
Dec 13, 2024
10.26434/chemrxiv-2024-t02df
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Single point mutations in disordered proteins: linking sequence, ensemble, and function

, Authors: Eduardo Flores, Nirbhik Acharya, Carlos Castaneda, Shahar Sukenik
Version undefined posted 13 December 2024
Posted
Dec 13, 2024
10.26434/chemrxiv-2024-g0cx2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Dearomative Skeletal Editing of Benzenoids via Diradical

, Authors: Qing-An Chen, Xiang-Xin Zhang, Shan-Tong Xu, Xue-Ting Li, Ting-Ting Song, Ding-Wei Ji
Version undefined posted 13 December 2024
Posted
Dec 13, 2024
10.26434/chemrxiv-2024-b5s8r
 
Category: Organic Chemistry
,
Working Paper
, Title:

Switchable SuFEx Linker Chemistry for Sequential Assembly of Heterocycles and Phenols Enabled by Intramolecular Non-covalent Interactions

, Authors: Jie An, Jiaman Hou, Minlong Wang, Xinshu Qin, Chao Wang, Lingxia Chen, Ruoqing Peng, Lin Li, Xiaohe Zhang
Version undefined posted 13 December 2024
Posted
Dec 13, 2024
10.26434/chemrxiv-2024-4fcbq
 
Category: Earth, Space, and Environmental Chemistry
,
Review
, Title:

Photocatalytic Chlorine Production from Iron Chlorides in Atmospheric Aerosols: Strategies for Quantifying Methane and Tropospheric Ozone Control

, Authors: Maarten van Herpen, Luisa Pennacchio, Chloe Brashear, Marie Kathrine Mikkelsen, Alfonzo Saiz-Lopez, Thomas Rockmann, Matthew Johnson
Version undefined posted 13 December 2024
Posted
Dec 13, 2024
10.26434/chemrxiv-2024-4s0dn
 
Category: Catalysis
,
Working Paper
, Title:

Redox-innocent scandium(III) as the sole catalyst in visible light photooxidations

, Authors: Amal Tolba, Ahmed M. El-Zohry, Jafar Iqbal Khan, Eva Svobodová, Josef Chudoba, Jiří Klíma, Karol Lušpai, Jiří Šturala, Radek Cibulka
Version undefined posted 13 December 2024
Posted
Dec 13, 2024
10.26434/chemrxiv-2024-m0xw7
 
Category: Catalysis
,
Working Paper
, Title:

Hydrophosphinylation of Alkynes via Neutral Magnesium Complexes: Evidence for Ligand Dependency in Structure-Activity Relationships

, Authors: Darakshan Parveen, Sneha Mittal, Radhika Shrivas, Biswarup Pathak, Dipak Kumar Roy
Version undefined posted 13 December 2024
Posted
Dec 13, 2024
10.26434/chemrxiv-2024-1twlf
 
Category: Organic Chemistry
,
Working Paper
, Title:

[3 + 2] Cycloadditions of alpha,beta-Unsaturated Sultams

, Authors: Yevhen Zaika, Bohdan Vashchenko, Bohdan Sosunovych, Andrii Khutorianskyi, Pavlo Yasman, Volodymyr Ogurok, Volodymyr Brovarets, Oleksandr Grygorenko
Version undefined posted 13 December 2024
Posted
Dec 13, 2024
10.26434/chemrxiv-2024-bg6fk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Entangled excited state branching processes in a Ru(II)-based push-pull triad

, Authors: Guangjun Yang, Louis Blechschmidt, Linda Zedler, Clara Zens, Kamil Witas, Sven Rau, Georgina E. Shillito, Benjamin Dietzek-Ivanšić, Stephan Kupfer
Version undefined posted 13 December 2024
Posted
Dec 13, 2024
10.26434/chemrxiv-2024-9fds6
 
Category: Physical Chemistry
,
Working Paper
, Title:

Quantifying Hexafluoroisopropanol’s H-Bond Donor Ability: Infrared Photodissociation Spectroscopy of Halide Anion HFIP Complexes

, Authors: Milena Barp, Florian Kreuter, Qian-Rui Huang, Jiaye Jin, Franka. E. Ninov, Jer-Lai Kuo, Ralf Tonner-Zech, Knut R Asmis
Version undefined posted 13 December 2024
Posted
Dec 13, 2024
10.26434/chemrxiv-2024-47m1r
 
Category: Catalysis
,
Working Paper
, Title:

Perchlorate Fusion–Hydrothermal Synthesis of Nano-Crystalline IrO2: Leveraging Stability and Oxygen Evolution Activity

, Authors: Genevieve C Moss, Tobias Binninger, Ziba S.H.S Rajan, Bamato J Itota, Patricia J Kooyman, Darija Susac, Rhiyaad Mohamed
Version undefined posted 13 December 2024
Posted
Dec 13, 2024
10.26434/chemrxiv-2024-31vk9
 
Category: Physical Chemistry
,
Working Paper
, Title:

Chaotropic or Hydrophobic Effect: Distinct binding signatures of nano-ions to a non-ionic polymer

, Authors: Max Hohenschutz, Jasmin Simons, Hannes Luhmann, Martin Dulle, Carlos Gonzalez Lopez
Version undefined posted 13 December 2024
Posted
Dec 13, 2024
10.26434/chemrxiv-2024-hkjpk
 
Category: Catalysis
,
Working Paper
, Title:

Desymmetric Esterification Catalysed by Bifunctional Chiral N-Heterocyclic Carbenes Provides Access to Inherently Chiral Calix[4]arenes

, Authors: Vojtěch Dočekal, Ladislav Lóška, Adam Kurčina, Ivana Císařová, Jan Veselý
Version undefined posted 13 December 2024
Posted
Dec 13, 2024
10.26434/chemrxiv-2024-6bs5m
 
Category: Physical Chemistry
,
Working Paper
, Title:

Using a heavy inert diffusion additive for superconformal atomic layer deposition

, Authors: Arun Haridas Choolakkal, Pamburayi Mpofu, Pentti Niiranen, Jens Birch, Henrik Pedersen
Version undefined posted 13 December 2024
Posted
Dec 13, 2024
10.26434/chemrxiv-2024-d1pwp
 
Category: Materials Chemistry
,
Working Paper
, Title:

Breaking Supercapacitor Symmetry Enhances Electrochemical Carbon Dioxide Capture

, Authors: Zhen Xu, Xinyu Liu, Grace Mapstone, Zeke Coady, Charles Seymour, Selina Wiesner, Svetlana Menkin, Alexander Forse
Version undefined posted 13 December 2024
Posted
Dec 13, 2024
10.26434/chemrxiv-2024-qf2nx
 
Category: Physical Chemistry
,
Working Paper
, Title:

Binding Motifs of Doubly- and Singly-charged Proton-bound Clusters of B12F122– and Diaminoalkanes

, Authors: Arthur Enoch Lee, Patrick Thomas, Courtney Kates, Terrance B. McMahon, W. Scott Hopkins
Version undefined posted 13 December 2024
Posted
Dec 13, 2024
10.26434/chemrxiv-2024-0npdl
 
Category: Catalysis
,
Working Paper
, Title:

Enzyme Assisted Direct Air Capture of carbon dioxide

, Authors: Agnese Zaghini, Silke Badino, Stefanie Neun, Peter Westh
Version undefined posted 13 December 2024
Posted
Dec 13, 2024
10.26434/chemrxiv-2024-0df8q
 
Category: Materials Chemistry
,
Working Paper
, Title:

Accelerating CO₂ Direct Air Capture Screening for Metal-Organic Frameworks with a Transferable Machine Learning Force Field

, Authors: Yunsung Lim, Hyunsoo Park, Aron Walsh, Jihan Kim
Version undefined posted 13 December 2024
Posted
Dec 13, 2024
10.26434/chemrxiv-2024-7w6g6
 
Category: Catalysis
,
Working Paper
, Title:

Asymmetric Vicinal and Remote Hydroamination of Olefins via Rhodium Hydride Relay Catalysis: Powering Olefin as an Endogenous Hydride Donor

, Authors: Ruijie Mi, Xuejing Yao, Youzhi Xu, Shunle Hu, Genping Huang, Xingwei Li
Version undefined posted 13 December 2024
Posted
Dec 13, 2024
10.26434/chemrxiv-2024-mgvvj
 
Category: Nanoscience
,
Working Paper
, Title:

Assessing Depletion Attractions Between Colloidal Nanocrystals

, Authors: Charles Kofi Ofosu, Tanner Wilcoxson, Tsung-Lun Lee, William Brackett, Jinny Choi, Thomas Truskett, Delia Milliron
Version undefined posted 13 December 2024
Posted
Dec 13, 2024
10.26434/chemrxiv-2024-4r7fz
 
Category: Organic Chemistry
,
Working Paper
, Title:

Organocatalytic Aerobic Oxidative Monodealkylation of tert-Amines to sec-Amines

, Authors: Yusuke Sasano, Haruki Shimabayashi, Shuhei Akutsu, Ryota Sasaki, Yoshiharu Iwabuchi
Version undefined posted 13 December 2024
Posted
Dec 13, 2024
10.26434/chemrxiv-2024-9dfqc
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Solvent channels and proton transfer pathways in peroxidase catalysis

, Authors: Reynier Suardiaz, Hanna Kwon, Marc van der Kamp, Lola González-Sánchez, Peter Moody, Emma Raven, Adrian Mulholland
Version undefined posted 13 December 2024
Posted
Dec 13, 2024
10.26434/chemrxiv-2024-rjrnd
 
Category: Catalysis
,
Working Paper
, Title:

Ligand-induced Changes in the Electrocatalytic Activity of Atomically Precise Au₂₅ Nanoclusters

, Authors: Qing Tang, Lipan Luo, Xia Zhou, Yuping Chen, Fang Sun, Likai Wang
Version undefined posted 14 December 2024
Posted
Dec 14, 2024
10.26434/chemrxiv-2024-t9f58
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Photochemistry of Ni(II) tolyl chlorides supported by bidentate ligand frameworks

, Authors: Luke Westawker, Bailey Bouley, Josh Vura-Weis, Liviu Mirica
Version undefined posted 14 December 2024
Posted
Dec 14, 2024
10.26434/chemrxiv-2024-d6sj9
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Chemical Investigation Approach of the Paraconiothyrium sp. FKR-0637 Fungal Strain Enables the Isolation of the New Chlorinated Chromone, Nohocumone

, Authors: Haruki Azami, Yoshihiro Watanabe, Takahito Ouchi, Mika Watabe, Hiroki Kojima, Yui Hirano, Saki Owada, Toshiyuki Tokiwa, Mayuka Higo, Kenichi Nonaka, Toshiaki Teruya, Hideaki Hanaki, Akihiro Sugawara, Masato Iwatsuki
Version undefined posted 14 December 2024
Posted
Dec 14, 2024
10.26434/chemrxiv-2024-ks826-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Deep-Learning-Enhanced Modeling of Electrosprayed Particle Assembly on Non-spherical Droplet Surfaces

, Authors: Nasir Amiri, Joseph Prisaznuk, Peter Huang, Paul Chiarot, Xin Yong
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-wzr9s-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Capturing and labeling CO2 in a jar: Mechanochemical 17O-Enrichment and ssNMR study of Sodium and Potassium (bi)carbonate Salts

, Authors: Austin Peach, Nicolas Fabregue, Celia Erre, Thomas-Xavier Métro, David Gajan, Frédéric Mentink-Vigier, Faith Scott, Julien Trébosc, Florian Voron, Nicolas Patris, Christel Gervais, Danielle Laurencin
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-04r36-v3
 
Category: Catalysis
,
Working Paper
, Title:

Size-dependent effects of Ge addition on the coking and sintering tendency of PtnGex/alumina (n=4,7,11) model catalysts

, Authors: Guangjing Li, Shawn Chiu, Harry Morgan, Autumn Fuchs, Avital Isakov, Patricia Poths, Zisheng Zhang, Anastassia Alexandrova, Scott Anderson
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-n3np0
 
Category: Catalysis
,
Working Paper
, Title:

Bias Enhanced Electro-Photocatalysis on TiO2 Nanoporous Materials for Decomposition of Forever Chemicals in Saltwater

, Authors: Sapanbir Thind, Bobby Ryane, John Hayden, Ian Chagunda, Mathias Paul, Jackie Hayden, Scott McIndoe
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-5ss7j
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Power strokes in molecular motors: Predictive, irrelevant, or somewhere in between?

, Authors: Emanuele Penocchio, Geyao Gu, Alex Albaugh, Todd R. Gingrich
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-rjbdc-v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Presumptive Tests for Xylazine – A Computer Vision Approach

, Authors: Hui Yun Chang, Kristin Donnachie, Timothy J.D. McCabe, Henry Barrington, Kristin Ceniccola-Campos, Felicity Carlysle-Davies, Marc Reid
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-487ch-v3
 
Category: Catalysis
,
Working Paper
, Title:

Rapid, Scalable Buchwald-Hartwig Amination by Resonant Acoustic Mixing (RAM): Establishing Parameters for RAM Reaction Design

, Authors: Lori Gonnet, Cameron Lennox, Tristan Borchers, Mohammad Askari, Alexander Wahrhaftig-Lewis, Stefan Koenig, Karthik Nagapudi, Tomislav Friscic
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-qb5wr
 
Category: Organic Chemistry
,
Working Paper
, Title:

Simulation for a Hypothetical Host : Guest = 1 : 2 Complex with the Newton-Raphson Method

, Authors: Dae-Hyup Sohn
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2023-w2hfz-v6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Indications for a Direct Singlet Fission Mechanism in TIPS-Pentacene Crystals from Hybrid DFT/MRCI and Molecular Mechanics Studies

, Authors: Timo Schulz, Simon Hédé, Christel Marian
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-nqqbn
 
Category: Catalysis
,
Working Paper
, Title:

Magnetic carboxylated cellulose nanocrystals for pullulanase immobilization: enhanced enzyme activity and reusability

, Authors: Yuanpeng Li, Yi Hou, Shengkai Luo, Songqing Hu
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-3sn0d
 
Category: Catalysis
,
Working Paper
, Title:

Diastereo- and Enantioselective Allylation of α-Hydroxy Ketones Enabled by Palladium/Borinic acid Dual Catalysis

, Authors: Fan Wu, Kai Huang, Zhihe Cen, Changwen Yan, Yuhe Kan, Xiaoyu Wu
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-g61n4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photolysis of bis(catecholato)silicates

, Authors: Mauricio Bahena-Garcia, Victor Fadare, Ian Shire, Manvendra Singh, Samuel Figueroa-Lazu, Justin Douglas, Zarko Boskovic
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-t0x4t-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Modeling swelling of pH-responsive microgels: Theory and simulations

, Authors: Mariano E. Brito, Ellen Höpner, David Beyer, Christian Holm
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-fmnw8-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

PathInHydro, a set of machine learning models to identify unbinding pathways of gas molecules in [NiFe] hydrogenases

, Authors: Farzin Sohraby, Jing-Yao Guo, Ariane Nunes-Alves
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-6fb7g-v2
 
Category: Materials Chemistry
,
Review
, Title:

Altermagnetism: A Chemical Perspective

, Authors: Shannon Fender, Oscar Gonzalez, Kwabena Bediako
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-bst3p-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Brilliantly red: the structure of carmine

, Authors: Erik Svensson Grape, Tom Willhammar, A. Ken Inge
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-30t84-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Fast and Effective Preparation of Highly Cytotoxic Hybrid Molecules of Schweinfurthin E and OSW-1

, Authors: Baptiste Schelle, Jules Fargier, Clément Grisel, Laurie Askenatzis, Jean-François Gallard, Sandy Desrat, Jérome Bignon, Fanny Roussi, Stephanie Norsikian
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-tf510-v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Drug Binding Modulates Chiral Water Structures in the DNA First Hydration Shell

, Authors: Ty Santiago, Daniel Konstantinovsky, Matthew Tremblay, Ethan A. Perets, Sharon Hammes-Schiffer, Elsa C. Y. Yan
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-czx5t-v2
 
Category: Materials Science
,
Working Paper
, Title:

Archerfish: A Retrofitted 3D Printer for High-throughput Combinatorial Experimentation via Continuous Printing

, Authors: Alexander E. Siemenn, Basita Das, Eunice Aissi, Fang Sheng, Lleyton Elliott, Blake Hudspeth, Marilyn Meyers, James Serdy, Tonio Buonassisi
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-fz16p-v2
 
Category: Materials Science
,
Working Paper
, Title:

Atlas of Metabolite SERS Fingerprints obtained by means of q-Gaussian deconvolutions and Fityk Software

, Authors: Amelia Carolina Sparavigna
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-85l19-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

NO Oxidation States in Nonheme Iron Nitrosyls: A DMRG-CASSCF Study of {FeNO}6 –10 Complexes

, Authors: Quan Phung, Ho Nam, Vic Austen, Takeshi Yanai, Abhik Ghosh
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-dcpqv-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Schedule Optimization for Chemical Library Synthesis

, Authors: Qianxiang Ai, Fanwang Meng, Runzhong Wang, J. Cullen Klein, Alexander G. Godfrey, Connor W. Coley
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-0n73z-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantum Coulombic Interactions Mediate Free Radical Control in Radical SAM Viperin/RSAD2

, Authors: M. Hossein Khalilian, Gino DiLabio
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-kz26k
 
Category: Catalysis
,
Working Paper
, Title:

Promotional effect of Ti on mesoporous silica-supported Ru catalysts for CO2 methanation

, Authors: Plaifa Hongmanorom, Valentin Smeets, Aurélien Neraud, Ales Styskalik, Piyasan Praserthdam, Christophe Copéret, Damien Debecker
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-l2lht
 
Category: Energy
,
Working Paper
, Title:

Applying the Maxwell-Stefan Diffusion Framework to Multicomponent Battery Electrolytes

, Authors: Conor Phelan, Jack Swallow, Robert Weatherup
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-70tj6
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

A Cobotic, digitally-controlled Schlenk line unlocks access to elusive Copper(II) bis-disilylamides

, Authors: Nicola L. Bell, Marina Gladkikh, Cameron Fraser, Mostafa Elsayed, Richard Drummond-Turnbull
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-t24pz
 
Category: Catalysis
,
Working Paper
, Title:

A Data-Science Approach to Experimental Catalyst Discovery: Integrating Exploration, Exploitation, and Serendipity

, Authors: Sunao Nakanowatari, Keisuke Takahashi, Dam Hieu-Chi, Toshiaki Taniike
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-5hzqf
 
Category: Materials Science
,
Working Paper
, Title:

P2MAT: A machine learning (ML) driven software for Property Prediction of MATerial

, Authors: Methun Kamruzzaman, Alexander Landera, Nalini Chulliyil Menon, Mark D. Allendorf, Kunal Poorey
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-0jfmb
 
Category: Catalysis
,
Working Paper
, Title:

Plasmon Enhanced Photocatalysis with Group IV Metal Nitride and TiO2 Composites: Rhodamine B Dye Degradation Case Study

, Authors: Dreenan Shea, Victoria White, Mita Dasog
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-2tbwv
 
Category: Polymer Science
,
Working Paper
, Title:

Fluorene Oligomers Featuring a Central 2,1,3-Benzothiadiazole Unit with High Photoluminescence Quantum Yield and Amplified Sponta-neous Emission

, Authors: Philipp Welscher, Ulrich Ziener, Alexander J. C. Kuehne
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-ljtxr
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Polymorphic ROYalty: The 14th ROY Polymorph Discovered via High-Throughput Crystallization

, Authors: Jake Weatherston, Michael Probert, Michael John Hall
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-8lcx6
 
Category: Materials Chemistry
,
Working Paper
, Title:

Compositional flexibility in irreducible antifluorite electrolytes for next-generation battery anodes

, Authors: Victor Landgraf, Mengfu Tu, Zhu Cheng, Alexandros Vasileiadis, Marnix Wagemaker, Theodosios Famprikis
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-1d7pt-v2
 
Category: Polymer Science
,
Working Paper
, Title:

In-vitro Delivery of Hydrophilic Drugs from Alginate–Montmorillonite Nanocomposite Hydrogels Cross-linked with Multivalent Cations

, Authors: Haniyeh Malektaj, Aleksey D. Drozdov, Pavel Gurikov, Baldur Schroeter, Elham Fini, Jesper deClaville Christiansen
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-810kh
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

KatG protein analysis: Misfolding and drug resistance

, Authors: Daniel Ryan Fugaha, Juan Lorell, Dhannyo Putta, Dennis Lunnoto, Arli Aditya Parikesit
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-w75kq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Inconsistency of LLMs in Molecular Representations

, Authors: Bing Yan, Angelica Chen, Kyunghyun Cho
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-lnvbz
 
Category: Organic Chemistry
,
Working Paper
, Title:

Size-Programmable Matteson-Type Annulation: Construction of Spirocycles from Simple Cyclic Ketones

, Authors: Woohyun Jo, Juliane K. Scholz, Hairong Lyu, Seung Hwan Cho, Guangbin Dong
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-28587
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Modeling Structural Flexibility in 3D Carbon Models: A Hybrid MC/MD Approach to Adsorption-Induced Deformation

, Authors: Nicholas Corrente, Shivam Parashar, Raleigh Gough, Elizabeth Hinks, Peter Ravikovitch, Alexander Neimark
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-hd20d
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Synthesis and Structural Insights into Homoleptic and Heteroleptic Cationic Germylene Gold(I) Complexes

, Authors: Lifang Wu, Rong Zhang, Xinran Wang, Wenyao Zeng, Lanhui Zhang, Yining Gao, Mengyang Li, Jiyong Liu, Lingbing Kong, Liliang Wang
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-kkvbx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predicting and Explaining Yields with Machine Learning for Carboxylated Azoles and Beyond

, Authors: Kerrin Janssen, Jonny Proppe
Version undefined posted 16 December 2024
Posted
Dec 16, 2024
10.26434/chemrxiv-2024-btcx0
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Lanthanide-dependent Methanotroph Thrives on Radioactive Promethium

, Authors: Philippe de Bary, Robin Steudtner, Helena Singer, Björn Drobot, Andreas S. Klein, Cathleen Zeymer, Huub J.M. Op den Camp, Lena J. Daumann
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-slfxc
 
Category: Organic Chemistry
,
Working Paper
, Title:

Machine learning-driven optimisation of continuous flow photoredox amine synthesis

, Authors: Perman Jorayev, Sebastian Soritz, Simon Sung, Mohammed Jeraal, Danilo Russo, Alexandre Barthelme, Frederic Toussaint, Matthew Gaunt, Alexei Lapkin
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-z03kg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cage Alkyl Carbenes Provide Experimental Evidence for Isotope-Controlled Selectivity

, Authors: Akkad Danho, Bastian Bernhardt, Dennis Gerbig, Marija Alešković, Peter Richard Schreiner
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-qb4mt
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stereodivergent α-Addition of Yne-allylic Esters by Z/E-Selective Catalysis for Multicomponent Reaction/Polymerization

, Authors: Xuejian Li, Qinglong Liu, Wangze Song, Nan Zheng
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-7fht9
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Templated tube growth about a reactive gas plume, the pharaoh’s serpent reaction

, Authors: Carlos Pimentel, Sergio Testón-Martínez, Carlos Gutierrez-Ariza, C. Ignacio Sainz-Díaz, Julyan H. E. Cartwright
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-x85jc
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Separation of Tetrahydrocannabinol Fraction from Cannabis indica Extracts by Chromatographic Method

, Authors: Ubaid Ullah Khan, Shafqat Munir, Shamsher Khan, Nishat noorani sha
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-55jgh
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Flexible hand-made carbon electrode decorated with metronidazole imprinted polymer

, Authors: Dominik Korol, Kostiantyn Nikiforow, Paweł Borowicz, Piyush S. Sharma, Maciej Cieplak
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-l3j28
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Metabolically Integrated Lossen Rearrangement in Escherichia coli

, Authors: Stephen Wallace, Nick Johnson, Thomas Thorpe, Marcos Valenzuela Ortega, Yuta Era, Annemette Kjeldsen, Keith Mulholland
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-g4sbt-v2
 
Category: Catalysis
,
Working Paper
, Title:

Exploring the Intricacies of Glycerol Hydrodeoxygenation to Propanediol on Cu surface: A Comprehensive Investigation with the Aid of Machine Learning Forcefield

, Authors: Srishti Gupta, Ajin Rajan, Edvin Fako, Tiago Goncalves, Imke Mueller, Jithin John Varghese, Ansgar Schaefer, Sandip De
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-34mq8-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Towards a Unified Fold-Cusp Model for Bond Polarity Scaling: Electron Rearrangements in the Pyrolytic Isomerization of Cubane to Cyclooctatetraene

, Authors: Leandro Ayarde Henríquez, Cristian Guerra, Patricia Pérez, Eduardo Chamorro
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2023-kjrbc-v8
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Atomic Site Preference in the Quaternary Phase Eu2Mn1–xCd1+xPt2 (x = 0.11) with LaNiAl type structure

, Authors: Simeon Ponou, Anja-Verena Mudring
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-6xx76-v2
 
Category: Materials Science
,
Working Paper
, Title:

Designing single polymer chain nanoparticles to mimic biomolecular hydration frustration

, Authors: Tianyi Jin, Connor Coley, Alfredo Alexander-Katz
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-w0dxw
 
Category: Physical Chemistry
,
Working Paper
, Title:

Exact solution to the reversible association process followed by zeroth-order kinetics

, Authors: Alejandro Perez Paz
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-fvf17
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Attenuated Total Reflection Mid-Infrared Spectroscopy to Screen Austrian and French Wheat from Multiple Years for Deoxynivalenol

, Authors: Stephan Freitag, Maximilian Anlanger, Polina Fomina, Antoni Femenias, Miriam Aledda, Boris Mizaikoff, Achim Kohler, Michael Sulyok, Rudolf Krska
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-8s4w3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Photocatalysis and Phosphorus Drive Organic Production in Algal-Bacterial Co-Cultures Treating Oil Sands Process Affected Water

, Authors: Cassandra Chidiac, Timothy Leshuk, Frank Gu
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-s81t8
 
Category: Chemical Education
,
Working Paper
, Title:

Electrochemical Pedagogy

, Authors: Agatha Dutton, James Ramwell, Charles Osarinmwian
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-rmq24
 
Category: Materials Science
,
Working Paper
, Title:

Nature of the oxygen loss induced rocksalt layer and its impact on capacity fade in Ni-rich layered oxide cathodes

, Authors: Nickil Shah, Galo Paez Fajardo, Hrishit Banerjee, Gaurav Pandey, Ashok Menon, Muhammad Ans, Veronika Majherova, Gerard Bree, Satish Bolloju, David Grinter, Pilar Ferrer, Pardeep Thakur, Tien-Lin Lee, Melanie Loveridge, Andrew Morris, Clare Grey, Louis Piper
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-hrb24
 
Category: Catalysis
,
Working Paper
, Title:

Alloyed Molybdenum Enables Efficient Alcohol Hydrodeoxygenation with Supported Bimetallic Catalysts

, Authors: Christian Ehinger, Stephan Pollitt, Jordan De Jesus Silva, Xiaoyu Zhou, Maarten Nachtegaal, Olga Safonova, Christophe Copéret
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-tr61j
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Dynamics of Glyphosate Adsorption and Abiotic Transformations Pathways at Organo-Manganese Oxides Interface

, Authors: Behrooz Azimzadeh, Carmen Enid Martínez
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-jp1qd
 
Category: Polymer Science
,
Working Paper
, Title:

Precision design for polymethacrylate recycling: a radical ring-opening polymerization approach with systematic degradable thionolactone-centered triads

, Authors: Bastien Luzel, Ignatii Efimov, Mariya Edeleva, Noémie Gil, Catherine Lefay, Didier Gigmes, Paul Van Steenberge, Dagmar D'hooge, Yohann Guillaneuf
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-vrnfz
 
Category: Materials Chemistry
,
Working Paper
, Title:

The Effects of Chitosan Source on the Properties of 3D Printed Polymer Composites

, Authors: Lyndsay Ayers, Rebecca Johnson, Ariel Tolfree, Noora Al Kharji, Milinda Senarathna, Niyati Arora, Ronald Smaldone
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-51r39
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A manganese(I) complex with a 190 ns metal-to-ligand charge transfer lifetime

, Authors: Sandra Kronenberger, Robert Naumann, Christoph Förster, Nathan East, Jan Klett, Katja Heinze
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-gzvbj
 
Category: Physical Chemistry
,
Working Paper
, Title:

Sustained, reversible and adaptive non-equilibrium steady states of a dissipative DNA-based system

, Authors: James D. Nicholas, Erica Del Grosso, Andrew J. deMello, Josep Puigmartí-Luis, Francesco Ricci, Alessandro Sorrenti
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-47pw9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Self Consistent Approach to Rotamer and Protonation State Assignments (RAPA): Moving Beyond Single Protein Configurations

, Authors: Mossa Ghattas, Prerna Gera, Steven Ramsey, Anthony Cruz Balberdy, Nathaniel Abraham, Daniel McKay, Tom Kurtzman
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-3gt4f
 
Category: Materials Science
,
Working Paper
, Title:

Mutual Information Informed Novelty Estimation of Materials Along Chemical and Structural Axes

, Authors: Andrew Falkowski, Taylor Sparks
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-z75dw
 
Category: Catalysis
,
Working Paper
, Title:

Autocatalytic-Amplificative Detection of Ethylene

, Authors: Autumn Giger, Jaiden Voldrich, Brian Michel
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-110m5
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Evaluating the simultaneous retention of organic contaminants and Escherichia coli (E. coli) in biochar-amended biofilters

, Authors: Johanna Jernberg, Tadele Haile, Bridget Ulrich
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-fht29
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Writhed Mӧbius Nanobelt Derived from [7]Helicene

, Authors: Liping Ye, Chenyu Hu, Daiyue Yang, Li Zhang, Jun Yang, Qian Miao
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-vlwl3
 
Category: Organic Chemistry
,
Working Paper
, Title:

NIR emissive fluorescence turn-on probe for selective detection of serum albumin proteins in biofluids and living cells

, Authors: Chayan Kanti Nandi, Goraksha T. Sapkal, Abdul Salam, Purabi Bala, Shagun Sharma, Kush Kaushik, Richa Garg
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-mtcdv
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Chemical degradations of kraft pulp carbohydrates molar mass distributions and their consequences on fibres strength

, Authors: Etienne Montet, Dominique Lachenal, Christine Chirat
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-7sps4
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Exploring MII-CDI Adducts: 1,3 H-Shift, N(I) Compounds and Guanidinate-Type Ligands

, Authors: Alok Mahata, Richard Rudolph, Robert R. M. Walter, Nicolas Neuman, Biprajit Sarkar
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-947bt
 
Category: Materials Science
,
Working Paper
, Title:

Screening of Lanthanum-Based Perovskites for the Oxygen Evolution Reaction at Industrial Conditions for Alkaline Water Electrolysis

, Authors: Fabian Luca Buchauer, Søren Bredmose Simonsen, Mie Engelbrecht Jensen, Ivano Eligio Castelli, Christodoulos Chatzichristodoulou
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-vm3q9
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ortho-Carborane-Derived Halogen Bonding Organocatalysts

, Authors: Christoph Vonnemann, Elric Engelage, Sandro Keller, Jas Ward, Kari Rissanen, Stefan M. Huber
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-19c30-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

GROLIGFF – GROMOS force field compatible parameters for Heteromolecules

, Authors: Alpeshkumar MALDE
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-m555w-v2
 
Category: Materials Science
,
Working Paper
, Title:

Transforming carbon dioxide into high-value chemicals via sustainable solid oxide electrochemical reactor

, Authors: Nai Shi, Xueyu Hu, Yun Xie, Shaowei Zhang, Junji Hyodo, Kang Zhu, Zongping Shao, Yoshihiro Yamazaki
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-0ps6q
 
Category: Catalysis
,
Working Paper
, Title:

C6 to C17 Organic Products from Artificial Photosynthesis Catalyzed by 2-Phenyl Indole (PI) Titanium Tetrachloride Complex (PI)2TiCl4. The Synergism of Hydroxyl Radicals.

, Authors: Gregory Arzoumanidis, Michail Paraskevas
Version undefined posted 17 December 2024
Posted
Dec 17, 2024
10.26434/chemrxiv-2024-ng990-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Beyond the Vibrational Stark Effect: Unraveling the Large Redshifts of Alkyne C-H Bond in Solvation Environments

, Authors: Chu Zheng, Yuezhi Mao, Thomas E. Markland, Steven G. Boxer
Version undefined posted 18 December 2024
Posted
Dec 18, 2024
10.26434/chemrxiv-2024-l18f5
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Unveiling the Catalytic Mechanism and Conformational Dynamics of Guinea Pig L-Asparaginase Type 1 for Leukemia Drug Design

, Authors: Milorad Andjelkovic, Kirill Zinovjev, Jose Javier Ruiz-Pernía, Iñaki Tuñón
Version undefined posted 18 December 2024
Posted
Dec 18, 2024
10.26434/chemrxiv-2024-dtcbv
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Substituted N -Benzylidene- N' -(2,4 dinitrophenyl)hydrazine and their Acidochromic Behaviour

, Authors: Ariful Islam, Md Kabidur Rahman, Md Mizanur Rahman Badal, Md Khabir Uddin, Md Maniruzzaman, Md Abu Yousuf
Version undefined posted 18 December 2024
Posted
Dec 18, 2024
10.26434/chemrxiv-2024-f3tc4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Highly Stereoselective Catalytic Synthesis of Polysubstituted Housanes: Application and Mechanistic Insights

, Authors: Abdur Rouf Samim Mondal, Nakul Abhay Bapat, Durga Prasad Hari
Version undefined posted 18 December 2024
Posted
Dec 18, 2024
10.26434/chemrxiv-2024-ljfs0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

LlaMa meets Cheburashka: impact of cultural background for LLM quiz reasoning

, Authors: Mikhail Lifar, Bogdan Protsenko, Daniil Kupriianenko, Nazar Chubkov, Kirill Kulaev, Alexander Guda, Alexander Soldatov, Irina Piontkovskaya
Version undefined posted 18 December 2024
Posted
Dec 18, 2024
10.26434/chemrxiv-2024-x78bd-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Employing the active learning strategy to construct full-dimensional intermolecular potential energy surfaces within spectroscopic accuracy

, Authors: You Li, Xiao-Long Zhang, Hui Li
Version undefined posted 18 December 2024
Posted
Dec 18, 2024
10.26434/chemrxiv-2024-shw8x
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Bioisosteric Replacement of Amides with 1,2,3- Triazoles Improves Dopamine D4 Receptor Ligand Pharmacokinetics

, Authors: Mohammad Alkhatib, Franziska M. Jacobs, John N. Hanson, Ashley N. Nilson, Tian Li, Afua B. Faibille, Lindsay A. Bourn, Peter A. Ramdhan, Joseph Ricchezza IV, Shannon Jordan, Diandra E. Panasis, Norman Nguyen, Nitish Kasarla, Bryant Wang, Sergio Sola Garcia, Julianna Saez, James Paule, Chae Bin Lee, Rana Rais, Barbara S. Slusher, David R. Sibley, Chenglong Li, Thomas M. Keck, Comfort A. Boateng
Version undefined posted 18 December 2024
Posted
Dec 18, 2024
10.26434/chemrxiv-2024-0z6jk
 
Category: Materials Chemistry
,
Working Paper
, Title:

Refining Biocompatibility: Zwitterionic Dipeptide Surface Functionalization of Detonation Nanodiamond for Enhanced Control in Biological Environments

, Authors: Elisabeth Mayerhoefer, Himalaya Parajuli, Mihaela-Roxana Cimpan, Daniela Elena Costea, Harsh Nitin Dongre, Anke Krueger
Version undefined posted 18 December 2024
Posted
Dec 18, 2024
10.26434/chemrxiv-2024-d35zh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Advanced computation of enthalpies for a range of hydroformylation reactions with a predictive power to match experiments

, Authors: Tamara Papp, Peter Nagy, Tamas Kegl
Version undefined posted 18 December 2024
Posted
Dec 18, 2024
10.26434/chemrxiv-2024-58b3h
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Application of proline-2′-deoxymugineic acid as potential fertilizer to alleviate zinc deficiency in paddy soils

, Authors: Claudia Rocco, Motofumi Suzuki, Ramon Vilar, Enrique Garcia-Espana, Salvador Blasco, Gerald Larrouy-Maumus, Colin Turnbull, Matthias Wissuwa, Xuan Cao, Dominik Weiss
Version undefined posted 18 December 2024
Posted
Dec 18, 2024
10.26434/chemrxiv-2024-ggqsc
 
Category: Catalysis
,
Working Paper
, Title:

Using Host-Guest Chemistry to Examine the Effects of Porosity and Catalyst-Support Interactions on CO2 Reduction

, Authors: Daniel A. Rothschild, Zeyu Cao, Feng Xie, Belvin Thomas, Thomas J. Emge, Jing Li, Tewodros Asefa, Mark C. Lipke
Version undefined posted 18 December 2024
Posted
Dec 18, 2024
10.26434/chemrxiv-2024-v98fd
 
Category: Organic Chemistry
,
Working Paper
, Title:

Triplet state reactivity of iminium ions in organocatalytic asymmetric [2 + 2] photocycloadditions

, Authors: Vasco Corti, Gianluca Simionato, Lorenzo Rizzo, Stefano Serapian, Giorgio Pelosi, Mirco Natali, Luca Dell'Amico
Version undefined posted 18 December 2024
Posted
Dec 18, 2024
10.26434/chemrxiv-2024-j30fr
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Miniature Sorbent-Coated Capillary Device for Efficient Breath VOC Capture and Analysis

, Authors: Abbi Abdel-Rehim, Mohamed Abdel-Rehim
Version undefined posted 18 December 2024
Posted
Dec 18, 2024
10.26434/chemrxiv-2024-jnhbg
 
Category: Catalysis
,
Working Paper
, Title:

Enabling Room-Temperature Copper Cross-Coupling Reactions of Anilines with Aryl Bromides

, Authors: Julius Hillenbrand, Burkhard König, Jonas Düker, Nele Petersen, Noah Richter, Niklas Hölter, Jan Oboril, Nicolas Guimond, Giulio Volpin, Maximilian Lübbesmeyer, Sherif Kaldas, Paul Feuerer, Alexander Gröer, Niklas Kehl, Teresa Faber, Julian Strippel
Version undefined posted 18 December 2024
Posted
Dec 18, 2024
10.26434/chemrxiv-2024-92mjk
 
Category: Physical Chemistry
,
Working Paper
, Title:

Sub-Nernstian Response of the Cell Voltage in Proton Exchange Membrane Water Electrolysis under Elevated Pressure Operation

, Authors: Katende Jonathan Kabamba, Tobias Binninger, Rhiyaad Mohamed
Version undefined posted 18 December 2024
Posted
Dec 18, 2024
10.26434/chemrxiv-2024-6jv45
 
Category: Catalysis
,
Working Paper
, Title:

Data-Driven Construction of an Imine Reductase Library Capable of Broad-Scope Reductive Amination at Equimolar Substrate Concentrations

, Authors: Sarah A. Berger, Christopher Grimm, Marco Cespugli, Andreas Krassnigg, Tobias Schopper, Irene Marzuoli, Isabel Oroz-Guinea, Stephan Vrabl, Lukas Roemer, Melanie A. Weber, Fabian M. Kulier, Yuliya Orel, Bettina M. Nestl, Christian C. Gruber, Georg Steinkellner, Serena Bisagni, Francis Gosselin, Hans Iding, Kurt Puentener, Dennis Wetzl, Wolfgang Kroutil, Joerg H. Schrittwieser
Version undefined posted 18 December 2024
Posted
Dec 18, 2024
10.26434/chemrxiv-2024-0sq49
 
Category: Energy
,
Working Paper
, Title:

Fast-charging lithium-ion battery protocols: LMFP pouch cells as a rate capability case study

, Authors: Gerard Bree, Veronika Majherova, Eleni Fiamegkou, Sanghamitra Moharana, Louis F. J. Piper
Version undefined posted 18 December 2024
Posted
Dec 18, 2024
10.26434/chemrxiv-2024-n322h
 
Category: Materials Science
,
Working Paper
, Title:

The Effect of Electric Field on the Frontier Orbitals of Organic Small Molecules: DFT Studies of Triphenylamine Derivatives

, Authors: Benjamin Parks, Lichang Wang
Version undefined posted 18 December 2024
Posted
Dec 18, 2024
10.26434/chemrxiv-2024-fjxmz
 
Category: Catalysis
,
Working Paper
, Title:

Asymmetric Enantio-Complementary Synthesis of Thioethers via Ene-Reductase Catalysed C-C bond formation

, Authors: Christian M. Heckmann, Derren J. Heyes, Martin Pabst, Edwin Otten, Nigel S. Scrutton, Caroline E. Paul
Version undefined posted 18 December 2024
Posted
Dec 18, 2024
10.26434/chemrxiv-2024-shnqc
 
Category: Organic Chemistry
,
Working Paper
, Title:

Odd-even Effects Leading to Alternating Polymerization and Macrocyclization in Nitroaldol Reaction Systems

, Authors: Yunchuan Qi, Mubarak Ayinla, Zhen Yang, Olof Ramstrom
Version undefined posted 18 December 2024
Posted
Dec 18, 2024
10.26434/chemrxiv-2024-nwffp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The surprising ineffectiveness of molecular dynamics coordinates for predicting bioactivity with machine learning

, Authors: Emanuele Criscuolo, Rıza Özçelik, Derek van Tilborg, Francesca Grisoni
Version undefined posted 18 December 2024
Posted
Dec 18, 2024
10.26434/chemrxiv-2024-rp81v
 
Category: Materials Chemistry
,
Working Paper
, Title:

High-resolution structure of Zn3(HOTP)2 (HOTP = hexaoxidotriphenylene), a three-dimensional conductive MOF

, Authors: Kimberly Zhang, Tianyang Chen, Julius Oppenheim, Luming Yang, Lukáš Palatinus, Peter Müller, Troy Van Voorhis, Mircea Dincă
Version undefined posted 18 December 2024
Posted
Dec 18, 2024
10.26434/chemrxiv-2024-bfnl9
 
Category: Materials Science
,
Working Paper
, Title:

Influence of the Substrate in the On-surface Synthesis and Air Stability of 1D Metal-Organic Oligomers

, Authors: José María Gómez Fernández, José Ignacio Martínez, Jorge Manuel Zamalloa-Serrano, Teresa Naranjo, Carmen García López-Calixto, Luca Schio, Luca Floreano, Irene Palacio, Víctor Antonio de la Peña O'Shea, Marta Liras, José Ángel Martin-Gago, María Francisca López, Carlos Sánchez-Sánchez
Version undefined posted 18 December 2024
Posted
Dec 18, 2024
10.26434/chemrxiv-2024-1zf5m
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

SMILES All Around: Structure to SMILES conversion for Transition Metal Complexes

, Authors: Maria H. Rasmussen, Magnus Strandgaard, Julius Seumer, Laura K. Hemmingsen, Angelo Frei, David Balcells, Jan H. Jensen
Version undefined posted 18 December 2024
Posted
Dec 18, 2024
10.26434/chemrxiv-2024-c660p
 
Category: Physical Chemistry
,
Working Paper
, Title:

Quantum Spin Transport through Blatter’s Di- and Tri-Radicals

, Authors: Ashima Bajaj, Shahjad Ali, Rishu Khurana, Md. Ehesan Ali
Version undefined posted 18 December 2024
Posted
Dec 18, 2024
10.26434/chemrxiv-2024-g0dxz
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Cyclic IMS-MS evidence for potential ring opening in collisionally activated sodiated cyclodextrins

, Authors: Sudam S. Mane, Easton K. Cox, Cole D. Warner, David V. Dearden, Kenneth W. Lee
Version undefined posted 18 December 2024
Posted
Dec 18, 2024
10.26434/chemrxiv-2024-gfg95
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Moltiverse: Molecular Conformer Generation Using Enhanced Sampling Methods

, Authors: Mauricio Bedoya, Francisco Adasme-Carreño, Paula Andrea Peña-Martínez, Camila Muñoz-Gutiérrez, Luciano Peña-Tejo, José C.E. Márquez Montesinos, Erix W. Hernández-Rodríguez, Wendy González, Leandro Martínez, Jans Alzate-Morales
Version undefined posted 18 December 2024
Posted
Dec 18, 2024
10.26434/chemrxiv-2024-qs0pc-v2
 
Category: Materials Science
,
Working Paper
, Title:

Implementing recyclable bio- and CO2-sourced synergetic dynamic matrices via precise control of curing and properties for natural fiber composites within industrially relevant resin transfer molding

, Authors: Guillem Seychal, Bernard Miranda Campos, Gabriel Perli, Vincent Placet, Bruno Grignard, Fanny Bonnet, Christophe Detrembleur, Haritz Sardon, Nora Aranburu, Jean-Marie Raquez
Version undefined posted 19 December 2024
Posted
Dec 19, 2024
10.26434/chemrxiv-2024-0m10m
 
Category: Physical Chemistry
,
Working Paper
, Title:

Evaluation of Infrared Intensities using Diffusion Monte Carlo

, Authors: Pattrapon Moonkaen, Anne McCoy
Version undefined posted 19 December 2024
Posted
Dec 19, 2024
10.26434/chemrxiv-2024-bs3gs
 
Category: Nanoscience
,
Working Paper
, Title:

Cadmium carboxylate preparation method impacts the synthesis of CdSe Nanoplatelets through differences in dissolution kinetics

, Authors: Benoît Wagnon, Rodolphe Valleix, Benjamin ABECASSIS
Version undefined posted 19 December 2024
Posted
Dec 19, 2024
10.26434/chemrxiv-2024-rfsvj
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Ambient temperature isolation of a monoatomic boron(0) complex

, Authors: William Kennedy, Vignesh Pattathil, YuXiang Wei, Felipe Fantuzzi, Conor Pranckevicius
Version undefined posted 19 December 2024
Posted
Dec 19, 2024
10.26434/chemrxiv-2024-m0rg4
 
Category: Catalysis
,
Working Paper
, Title:

Pt/CexZr1‑xO2 Bi‑Functional Catalyst for Gas Recombination and Radical Scavenging in PEM Water Electrolysis Cells

, Authors: Zheyu Zhang, Frank Pilger, Ivo Alxneit, Agnese Carino, Mohamed Tarik, Elisabeth Müller, Antonio Cervellino, Andreas Mühlmann, Christian Ludwig, Lorenz Gubler, Andrea Testino
Version undefined posted 19 December 2024
Posted
Dec 19, 2024
10.26434/chemrxiv-2024-fcd34
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Large library docking and biophysical analysis of small molecule TMPRSS2 inhibitors

, Authors: Bryan Fraser, Nicholas Young, Brian Bender, Stefan Gahbauer, Olzhas Ilyassov, Ryan Wilson, Yanjun Li, Almagul Seitova, André Luiz Lourenço, Dong-Hee Chung, Conner Bardine, François Bénard, Brian Shoichet, Charles Craik, Cheryl Arrowsmith
Version undefined posted 19 December 2024
Posted
Dec 19, 2024
10.26434/chemrxiv-2024-v1sc1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Preparation of Hybrid β-Chitosan – Squid Pen Protein Hydrogel Beads by Ionic Liquid Regeneration for Adsorption of Copper (II) and Zinc (II) from Wastewater

, Authors: Liyan Moralez, Pedro Nakasu, Jason Hallett
Version undefined posted 19 December 2024
Posted
Dec 19, 2024
10.26434/chemrxiv-2024-f3b05
 
Category: Materials Science
,
Review
, Title:

Machine Learning in X-ray Scattering for Materials Discovery and Characterization

, Authors: Connor Davel, Nazanin Bassiri-Gharb, Juan-Pablo Correa-Baena
Version undefined posted 19 December 2024
Posted
Dec 19, 2024
10.26434/chemrxiv-2024-x8fx0-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Singlet fission in heterogeneous lycopene aggregates

, Authors: Chloe Magne, Vasyl Veremeienko, Roxanne Bercy, Minh-Huong Ha-Thi, Ana Arteni, Andrew Pascal, Mikas Vengris, Thomas Pino, Robert Bruno, Manuel Llansola-Portoles
Version undefined posted 19 December 2024
Posted
Dec 19, 2024
10.26434/chemrxiv-2023-t3q2s-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Chemically Triggered Reactive Coacervates Show Life-like Budding and Membrane Formation

, Authors: Sudeep Koppayithodi, Nishant Singh
Version undefined posted 19 December 2024
Posted
Dec 19, 2024
10.26434/chemrxiv-2024-jls7x-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Evaluation and comparison of analytical methods for monitoring polymer depolymerization: application to poly(bisphenol A carbonate) methanolysis.

, Authors: Abel Cousin, Richard Martin, Maryam Momtaz, Sébastien Paul, Vincent Phalip, Egon Heuson
Version undefined posted 19 December 2024
Posted
Dec 19, 2024
10.26434/chemrxiv-2024-ph1gn-v2
 
Category: Catalysis
,
Working Paper
, Title:

Atomic Layer Deposition of TixFe2-xO3 Photoanodes and Photocurrent Response Optimization by using Response Surface Methodology

, Authors: Anjan Deb, Anton Vihervaara, Georgi Popov, Mykhailo Chundak, Ahmed O. Abdelaal, Hugo L. S. Santos, Mikko J. Heikkilä, Marianna Kemell, Pedro H. C. Camargo, Mikko Ritala, Matti Putkonen
Version undefined posted 19 December 2024
Posted
Dec 19, 2024
10.26434/chemrxiv-2024-qq119-v2
 
Category: Energy
,
Working Paper
, Title:

Practical pathways to higher energy density LMFP battery cathodes

, Authors: Gerard Bree, Jingyi Zhao, Veronika Majherova, Daniela Proprentner, Galo J. Paez Fajardo, Louis F. J. Piper
Version undefined posted 19 December 2024
Posted
Dec 19, 2024
10.26434/chemrxiv-2024-nsm2q-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Site-Selective Catalytic Saturation of Unactivated Arenes via Directed 6π-Activation

, Authors: Congjun Yu, Linda Yiu, Zining Zhang, Guangbin Dong
Version undefined posted 19 December 2024
Posted
Dec 19, 2024
10.26434/chemrxiv-2024-kt0lk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Development of a Simple Thioetherification of Heteroarene Electrophiles with Broad Scope via a Proton Transfer Dual Ioni-zation Mechanism

, Authors: Christian Zwick, Jeremy Henle, Shashank Shekhar, Cassie Yang, Yong Zhou, Amanda Wall, Rodger Henry, Matthew Sigman, Maike Eckhoff, Jessica Hoskins, Rafal Swiatowiec, Anna Bay
Version undefined posted 19 December 2024
Posted
Dec 19, 2024
10.26434/chemrxiv-2023-0bjgp-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Blueprints for the Geometric Control of NHC-CDI Isomers

, Authors: Craig Day, Niklas Grabicki, Daniel Chu, Allison Keys, Avni Singhal, Vyshnavi Vennelakanti, Ilia Kevlishvili, Rafael Gómez-Bombarelli, Heather Kulik, Jeremiah Johnson
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-8svsk
 
Category: Physical Chemistry
,
Working Paper
, Title:

NaCl Ion Pairing at Liquid-Insulator and Liquid-Conductor Interfaces

, Authors: Amro Dodin
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-ctb9h
 
Category: Catalysis
,
Working Paper
, Title:

Electronic Structure and Adsorption Stability of Ferrocene on Au (111) and Ag (111) Surfaces

, Authors: Shuhao Li, Chunqing Li, Feng Wang
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-rrqrh
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

An unaccounted pathway for rapid aging of atmospheric soot

, Authors: Alexei F. Khalizov, Ella V. Ivanova, Egor V. Demidov, Ali Hasani, Jeffrey H. Curtis, Nicole Riemer, Gennady Y. Gor
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-gq9sd
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine-Learning-Driven Exploration of Surface Reconstructions of Reduced Rutile TiO2

, Authors: Yonghyuk Lee, Xiaobo Chen, Sabrina Gericke, Meng Li, Dmitri Zakharov, Ashley Head, Judith Yang, Anastassia Alexandrova
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-lhlmt
 
Category: Organic Chemistry
,
Working Paper
, Title:

Light-Triggered Reversible Helicity Switching of a Guest by a Photo-Responsive Plier

, Authors: Diptiprava Sahoo, Anshuman Bera, Sivaranjana Reddy Vennapusa, Soumen De
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-gd816
 
Category: Materials Chemistry
,
Working Paper
, Title:

Properties of o-Carborane Triads: Non-covalent σ…π Interactions and Intermolecular Charge Transfer

, Authors: Yang Zhang, Roger Lalancette, Elena Galoppini
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-t6khm
 
Category: Organic Chemistry
,
Working Paper
, Title:

Dibromocarbene Addition to Bicyclo[1.1.0]butanes: A Facile Route to Substituted Bicyclo[1.1.1]pentanes

, Authors: Flynn C. Attard, Andrii Slobodianyk, Roman Bychek, Yaroslav Panasiuk, Philipp Neigenfind, Luca Massaro, Vadym V. Levterov, Phil S. Baran, Pavel K. Mykhailiuk, Lara R. Malins
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-rr5p5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Arriving at Short Wavelength Infrared: Beyond 1000 nm Reversible Photoswitching of peri-Anthracenethioindigo Using Aggregation Induced Bathochromism

, Authors: Verena Josef, Fabian Harenz, Maria Eugenia Perez-Ojeda Rodriguez, Henry Dube
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-4qfd4
 
Category: Catalysis
,
Working Paper
, Title:

Terpene-derived polyester-block-polycarbonates using metal-free catalysis

, Authors: Mikhailey Wheeler, Allison Clark, Andrew Kinsman, Francesca Kerton
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-nkqt1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In-Silico Identification of Type II IMPDH Inhibitors for DENV Suppression

, Authors: Gaurrav Upadhye, Jesús Valdiviezo
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-381cd
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Novel Spectral Barcoding and Classification Approach for Complex Biological Samples using Multi-excitation Raman Spectroscopy (MX-Raman)

, Authors: George Devitt, Niall Hanrahan, Miguel Ramirez Moreno, Amrit Mudher, Sumeet Mahajan
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-x0lhh
 
Category: Organic Chemistry
,
Working Paper
, Title:

Data accessibility in the chemical sciences: an analysis of recent practice in organic chemistry journals

, Authors: Sally Bloodworth, Cerys Willoughby, Simon J Coles
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-g19fl
 
Category: Organic Chemistry
,
Working Paper
, Title:

Borohydride Oxidation as Counter Reaction in Reductive Electrosynthesis

, Authors: Julius Kuzmin, Malin Lill, Guillermo Ahumada, Ellymay Goossens, Astrid Kjaer Steffensen, Anders Riisager, Helena Lundberg
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-19bp3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

AIMNet2: A Neural Network Potential to Meet your Neutral, Charged, Organic, and Elemental-Organic Needs

, Authors: Dylan Anstine, Roman Zubatyuk, Olexandr Isayev
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2023-296ch-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

AI Agents in Chemical Research: An Intelligent Research Assistant System

, Authors: Kangyong Ma
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-6tv8c-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Biogenic Aluminium-Potassium Hybrid Nanoparticles: Synthesis, Characterisation, and Antimicrobial Efficacy Against Multi-Drug Resistant Clinical Isolates of Staphylococcus Aureus, Salmonella Spp., And Streptococcus Spp.

, Authors: Mathew Gideon, Nathan Aliyu Dikko
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-07bbb-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A guide to reverse metabolomics – a framework for big data discovery strategy.

, Authors: Vincent Charron-Lamoureux, Helena Mannochio-Russo, Santosh Lamichhane, Shipei Xing, Abubaker Patan, Paulo Wender Portal Gomes, Prajit Rajkumar, Victoria Deleray, Andrés Mauricio Caraballo-Rodriguez, Kee Voon Chua, Lye Siang Lee, Zhao Liu, Jianhong Ching, Mingxun Wang, Pieter C. Dorrestein
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-4cb43-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Size-transferable prediction of excited state properties for molecular assemblies with machine-learned exciton model

, Authors: Fangning Ren, Xu Chen, Fang Liu
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-x5ljd-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

A NEW AROMATICITY DESCRIPTOR BASED ON ELECTRON DELOCALIZATION EMPLOYING THE DISTRIBUTED MULTIPOLE ANALYSIS (DMA)

, Authors: Roberta Siqueira Soldaini Oliveira, Marco Aurélio Souza Oliveira, Itamar Borges Jr
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-8tw83
 
Category: Energy
,
Working Paper
, Title:

How Reliable is Coin Cell-Based Ranking of Li Anode Coulombic Efficiency?

, Authors: Kyle Jiang, Kyeong-Ho Kim, Betar Gallant
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-flr1l
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predicting the excited-state properties of crystalline organic semiconductors using GW+BSE and machine learning

, Authors: Siyu Gao, Yiqun Luo, Xingyu Liu, Noa Marom
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-c7csx
 
Category: Nanoscience
,
Working Paper
, Title:

Direct Observation of Three Chiral Conformers of an Atomically Precise Metal Nanoparticle

, Authors: Anish Kumar Das, Swastik Hegde, Toby J. Woods, Vaibhav S. Wani, Mikael P. Backlund
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-q9k30
 
Category: Catalysis
,
Working Paper
, Title:

Dehydra-Decyclization of Tetrahydrofuran for Butadiene Across the Spectrum of Solid Acidity

, Authors: ChoongSze Lee, Gaurav Kumar, Manish Shetty, Omar Abdelrahman, Michael Tsapatsis, Paul Dauenhauer
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-bmn0p
 
Category: Organic Chemistry
,
Working Paper
, Title:

Bioinspired Site-Selective Hydroperoxidation of Unactivated C(sp3)–H Bonds Useful for Late-Stage Functionalization

, Authors: Cheng-Yu Zheng, Rui Xi, Jian-Min Yue
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-qnkkv
 
Category: Organic Chemistry
,
Working Paper
, Title:

Downsizing Lactams via Rh-Catalyzed C–C Activation

, Authors: Rui Zhang, Kangmin Wen, Guangbin Dong
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-rqq9s
 
Category: Catalysis
,
Working Paper
, Title:

Digital Catalysis Platform (DigCat): A Gateway to Big Data and AI-Powered Innovations in Catalysis

, Authors: Di Zhang, Hao Li
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-9lpb9
 
Category: Nanoscience
,
Working Paper
, Title:

Focussed Microwave Assisted Synthesis of Multifunctional Eu doped Gd-MOF based Optochemical Sensor for the Sensing of pH and Heavy Metal Ions

, Authors: Larub Younis, Shafquat Majeed
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-tgrpv
 
Category: Analytical Chemistry
,
Review
, Title:

Exploring Single-probe Single-Cell Mass Spectrometry: Current Trends and Future Directions

, Authors: Deepti Bhusal, Shakya Munige, Zongkai Peng, Zhibo Yang
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-31h5b
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Emergence of the Robeson bound in non-equilibrium molecular dynamics simulations

, Authors: Tianmu Yuan, Ronaldo Giro, Mathias B. Steiner, Hsianghan Hsu, Lev Sarkisov
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-pvdl1
 
Category: Catalysis
,
Working Paper
, Title:

Regioselective 1,2-Alkylboration of Non-conjugated Alkenes Utilizing Diazo Compounds as Alkylating agents Enabled by Pd-catalysis

, Authors: Princi Gupta, Neel Satishbhai Maradiya, Manmohan Kapur
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-0jqdw
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Bioprocess Optimization of Lobster Waste Treatment Using Lactococcus lactis and Lactobacillus paracasei for N-polysaccharide Extraction

, Authors: Oseweuba Valentine Okoro, Elza Khalid, Andrew Amenaghawon, Lei Nie, Keikhosro Karimi, Philippe Claeys, Armin Shavandi
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-b4x63
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Enhanced Characterization of Lignin Nanoparticles by Asymmetric Flow-Field Flow Fractionation

, Authors: Nadine Kohlhuber, Irina Sulaeva, Tao Zou, Oliver Musl, Robert Mildner, Scott Renneckar, Monika Österberg, Thomas Rosenau, Antje Potthast
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-g7h8g
 
Category: Materials Chemistry
,
Working Paper
, Title:

Semi-artificial leaf interfacing organic semiconductors and enzymes for solar fuel synthesis

, Authors: Celine Wing See Yeung, Yongpeng Liu, Samuel Cobb, Virgil Andrei, Ana Coito, Rita Manuel, Inês Pereira, Erwin Reisner
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-f49zl
 
Category: Polymer Science
,
Working Paper
, Title:

Linear Viscoelasticity of Polystyrene Vitrimers: Segmental Motions and The Slow Arrhenius Process

, Authors: Daniel Barzycki, Dana Ezzeddine, Sachin Shanbhag, Ralm Ricarte
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-cjcmp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery and Optimization of a Novel Carboxamide Scaffold with Selective Antimalarial Activity

, Authors: Alicia Wagner, Roger Trombley, Maris Podgurski, Anthony A. Ruberto, Meng Cui, Caitlin A. Cooper, William E. Long, Gia-Bao Nguyen, Adriana A. Marin, Sarah Lee Mai, Franco Lombardo, Steven P. Maher, Dennis E. Kyle, Roman Manetsch
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-h5zgs
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Efficient discovery of new medicine formulations using a semi-self-driven robotic formulator

, Authors: Helena Ros, Michael Cook, David Shorthouse
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-mwlg6
 
Category: Polymer Science
,
Working Paper
, Title:

Electron-deficient Alkyne Lipids Enable Efficient Synthesis of Comparable Polymer Lipids via Copper-free Azide-Alkyne Cycloaddition

, Authors: Florian T. Kaps, Anna-Lena Ziegler, Paul Fritsche, Ekaterina Takmakova, Andrew Kerr, Susanne Boye, Albena Lederer, Robert Luxenhofer
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-dvp75
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Revisiting the effect of trypsin digestion buffers on artificial deamidation

, Authors: Emmajay Sutherland, Tim S. Veth, Nicholas M. Riley
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-g66d2-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Structural and Electronic Features of CaTiO3 Polymorphs and 2D-derived Systems: a Theoretical Investigation

, Authors: Marta Loletti, Costanza Borghesi, Riccardo Rurali, Giacomo GIORGI
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-0mhq3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Real-Time Optical Control of CB1 Receptor Signaling In Vitro with Tethered Photoswitchable THC Derivatives

, Authors: Sarahi Garza, Bilal Kicin, Roman Sarott, Patrick Pfaff, Miroslav Kosar, Tatum Weishaar, Paul Schnacke, Braden Lobingier, Erick Carreira, James Frank
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-gtmjd
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis of Cafestol from ent-Kaurenoic Acid

, Authors: Rupak Kharel, Rakan Almazrua, Tristan McDonald, Amberly Stevenson, Jeffrey Mighion
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-l5fb4
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis and Coordination Chemistry of an Integrated Binucleating Ligand Based on Bidentate NacNac and NCN Pincer Frameworks

, Authors: Chia Yun Chang, Michael Sgro, Warren Piers, Wen Zhou
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-hn0fn
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Rational Design of PROTAC Linkers Featuring Ferrocene as a Molecular Hinge to Enable Dynamic Conformational Changes

, Authors: Alessandra Salerno, Lianne Wieske, Claudia Diehl, Alessio Ciulli
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-1lm1h
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Untangling Sources of Error in the Density-Functional Many-Body Expansion

, Authors: Dustin Broderick, John Herbert
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-28g0t
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Boron in my mind: A comprehensive review of the evolution and State-of-the-Art of the diverse syntheses of 4-borono-L-phenylalanine, the leading agent for boron neutron capture therapy

, Authors: Sarfraz Ahmad, Ming Pan, John J. Hayward, Massimo Sementilli, Lisa A. Porter, John F. Trant
Version undefined posted 20 December 2024
Posted
Dec 20, 2024
10.26434/chemrxiv-2024-nstsf
 
Category: Nanoscience
,
Working Paper
, Title:

Imaging of guest molecule adsorption onto 2D covalent organic frameworks by scanning tunneling microscopy

, Authors: Dingguan Wang, Jinwei Fan, Jingyu He, Zhuoqun Wang, Dong Nie, Jianyu Zhu, Hafiza Saima Batool, Ming Yang, Qingchun Deng, Andrew Wee
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-s6w35
 
Category: Energy
,
Working Paper
, Title:

A printed gate controlled electrochemical capacitor-diode (G-CAPode) for AC filtering applications

, Authors: Christin Gellrich, Przemyslaw Galek, Leonid Shupletsov, Nick Niese, Ahmed Bahrawi, Julia Grothe, Stefan Kaskel
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-3pt2b
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Universal Foundation Model for Transfer Learning in Molecular Crystals

, Authors: Minggao Feng, Chengxi Zhao, Graeme M. Day, Xenophon Evangelopoulos, Andrew I. Cooper
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-gn2rv-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Diffusion Generative Models for Designing Efficient Singlet Fission Dimers

, Authors: Lasse Kreimendahl, Mikhail Karnaukh, Merle I. S. Röhr
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-l7fl9-v2
 
Category: Nanoscience
,
Review
, Title:

Autoclave reactor synthesis of upconversion nanoparticles: unreported variables and safety considerations

, Authors: Rebecca McGonigle, Jodie Glasgow, Catriona Houston, Iain Cameron, Christian Homann, Dominic Black, Robert Pal, Lewis MacKenzie
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-hbhs1-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Surface Engineering for Enhanced Perovskite Solar Cells: Fullerene-Mediated Trap State Formation on CsPbI3 (001) Surface

, Authors: Gibu George, Dmitry Sharapa, Anton Stasyuk, Albert Poater, Miquel Solà, Sergio Posada-Pérez
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-vvh0l-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An Implementation of DMET-CCSD(T) in Water Clusters: Reduced Scaling and Quality of Relative Energies

, Authors: Yi Sun
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-djs2b-v3
 
Category: Materials Science
,
Working Paper
, Title:

Atomic Energy Accuracy of Neural Network Potentials: Harnessing Pre-training and Transfer Learning

, Authors: Gang Seob Jung
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-4lcsk-v2
 
Category: Energy
,
Working Paper
, Title:

Capacity Decay in LiNiO2: An Atomistic Kinetic Picture

, Authors: Penghao Xiao
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-fq0qb-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular dynamics of core-shell micelles interaction with anticancer drugs and corona proteins.

, Authors: Ivan Vaskan, Veronika Dimitreva, Vladimir Oleinikov, Anton Zalygin
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-dfst0
 
Category: Analytical Chemistry
,
Working Paper
, Title:

The Interplay of Ion Mobility Mass Spectrometry and Computational Modelling for Structure Elucidation of Small Molecules: An Upper-Level Undergraduate Experiment

, Authors: Matthew Venables, Emily Hicks, Jake Bowden, Ferne Deakin, Millie Jones, Izni Mohd Khairi, Rosa Lawrence, Md Kholilur Rahman, James Walkden, Rachelle Black, Radhika Barchha Radia, Thomas Hoare, Ellen Liggett, Dale Stuchfield, Xudong Wang, Carl Poree, Neil Burton, Niklas Geue, Perdita Barran
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-gmmws
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Closed-Loop Navigation of a Kinetic Zone Diagram for Redox-Mediated Electrocatalysis Using Bayesian Optimization, a Digital Twin, and Automated Electrochemistry

, Authors: Michael Pence, Gavin Hazen, Joaquín Rodríguez López
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-8dkh0
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Using Prototypical Oil and Gas Sites to Model Methane Emissions in Colorado’s Denver-Julesburg Basin Using Mechanistic Emission Estimation Tool

, Authors: Winrose Mollel, Daniel Zimmerle, Arthur Santos, Anna Hodshire
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-119c9
 
Category: Catalysis
,
Working Paper
, Title:

Photocatalytic Branched Allylic C-H Oxygenation of Terminal Alkenes with Free Oxygen-Based Nucleophiles

, Authors: Yu-Feng Ren, Jin-Kui Chen, Wei Shu
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-h73fg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Diazomethyl-λ3-iodane Meets Aryne: Dipolar Cycloaddition and C-to-N Iodane Shift Leading to Indazolyl-λ3-iodanes

, Authors: Naohiko Yoshikai, Shinya Otsuki, Kazuya Kanemoto, Daniel Carter Martos, Eunsang Kwon, Joanna Wencel-Delord
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-dn8c5
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Machine-learning-guided design of electroanalytical pulse waveforms

, Authors: Cameron Movassaghi, Katie Perrotta, Maya Curry, Audrey Nashner, Katherine Nguyen, Mila Wesely, Miguel Alcañiz, Chong Liu, Aaron Meyer, Anne Andrews
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-xq474
 
Category: Materials Chemistry
,
Working Paper
, Title:

3D Printable Polymer Foams with Tunable Expansion and Mechanical Properties Enabled by Catalyst-Free Dynamic Covalent Chemistry

, Authors: Rebecca Johnson, Ariel Tolfree, Gustavo Perruci, Lyndsay Ayers, Niyati Arora, Emma Liu, Vijayalakshmi Ganesh, Hongbing Lu, Ronald Smaldone
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-cr3cd
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accounting for the Vibrational Contribution to the Configurational Entropy in Disordered Solids with Machine Learned Forcefields: A Case Study of Garnet Electrolyte Li7La3Zr2O12

, Authors: Jack Yang, Ziqi Yin, Sean Li
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-xbsdb
 
Category: Materials Science
,
Working Paper
, Title:

Unusual high fluorescence of a 7,7'-diazaisoindigo derivative: a photophysical study

, Authors: Mónica Moral, Rocío García, Andrés Garzón-Ruiz, Eva M. García Frutos
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-5dwkv
 
Category: Physical Chemistry
,
Review
, Title:

Heteronuclear Parahydrogen-Induced Hyperpolarization via Side Arm Hydrogenation

, Authors: Oleg G. Salnikov, Nikita V. Chukanov, Andrey N. Pravdivtsev, Dudari B. Burueva, Sergey V. Sviyazov, Jan-Bernd Hövener, Igor V. Koptyug
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-7v4l7
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Times are changing but order matters: Transferable prediction of small molecule liquid chromatography retention times

, Authors: Fleming Kretschmer, Eva-Maria Harrieder, Michael Witting, Sebastian Böcker
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-wd5j8
 
Category: Catalysis
,
Working Paper
, Title:

Stereoselective Suzuki Reactions by Overcoming Rh-Catalyst Memory Effects

, Authors: Ke Liu, David Egea-Arrebola, Ruchuta Ardkhean, Laura Cunningham, Kirsten Christensen, Robert Paton, Stephen Fletcher
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-6zg7f
 
Category: Materials Chemistry
,
Working Paper
, Title:

Molecular dynamics simulation of fibronectin adsorption on peptoid brushes

, Authors: David Cheung, King Hang Aaron Lau
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-5p4kw
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Biocompatibility of Nanomaterials in Medical Applications

, Authors: Marvellous Eyube
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-tzvqf
 
Category: Energy
,
Working Paper
, Title:

A Data-Driven Platform for Automated Characterization of Polymer Electrolytes

, Authors: Michael A. Stolberg, Jeffrey Lopez, Sawyer Cawthern, Abraham Herzog-Arbeitman, Ha-Kyung Kwon, Daniel Schweigert, Abraham Anapolosky, Brian D. Storey, Jeremiah A. Johnson, Yang Shao-Horn
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-gpmm7
 
Category: Materials Chemistry
,
Working Paper
, Title:

Colloidal Liquid Crystalline Phases of Metal Halide Perovskites with Precisely Adjustable Band Gaps: Polarized Photoluminescence and Polarization-Dependent Photocurrents from Semiconductors with Self-Assembled Ordered Superstructures

, Authors: Pei-Xi Wang, Tingting Zhou, Penghao Guo, Xuelian Jiang, Hongbo Zhao, Qing Zhang
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-3t6n8
 
Category: Polymer Science
,
Working Paper
, Title:

N-Heterocyclic Carbene-Based Copolymers for Templated Synthesis and Stabilization of Gold Nanoparticles

, Authors: Suong Nguyen, Christopher Brown, Wenxu Zhang, Landon Kilgallon, Jeremiah Johnson
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-5xwv0
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Amyloid Capture and Aggregation Inhibition by Human Serum Albumin

, Authors: Diego Cora, Wajih Al-Soufi, Mercedes Novo
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-fr8gt
 
Category: Catalysis
,
Working Paper
, Title:

Surface state of NiOOH under oxidative conditions: Can dopants induce surface oxidation?

, Authors: Laureline Treps, Tony Ermacora, Andrea Giacomelli, Carine Michel, Stephan N. Steinmann
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-3c396
 
Category: Physical Chemistry
,
Working Paper
, Title:

Thiazole Orange as fluorescent marker for the detection and quantification of dsDNA

, Authors: Stella Hernández, Lucas Piñeiro, Wajih Al-Soufi, Mercedes Novo
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-lbxzx
 
Category: Nanoscience
,
Working Paper
, Title:

Repurposing Lateral Flow Assays as a Versatile and Rapid Characterization Tool for Bioconjugation of Nanoparticles

, Authors: Bryan Gosselin, Raphael Dutour, Ivan Jabin, Gilles Bruylants
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-hbbn1
 
Category: Materials Science
,
Review
, Title:

Steering towards safe self-driving laboratories

, Authors: Shi Xuan Leong, Caleb E. Griesbach, Rui Zhang, Kourosh Darvish, Yuchi Zhao, Abhijoy Mandal, Yunheng Zou, Han Hao, Varinia Bernales, Alán Aspuru-Guzik
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-2qx28
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

pyGlobOpt: Parallel Global Optimization Software for Nanoclusters, Materials, and Beyond

, Authors: Małgorzata Z. Makoś, Julian Holland, Difan Zhang, Loukas Kollias, Mal-Soon Lee, Roger Rousseau, Chris-Kriton Skylaris, Vassiliki-Alexandra Glezakou
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-vjk7p
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Linear-Scaling Local Natural Orbital-based Full Triples Treatment in Coupled-Cluster Theory

, Authors: Andy Jiang, Henry Schaefer III, Justin Turney
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-xbnmh
 
Category: Materials Chemistry
,
Working Paper
, Title:

Programmable Metal Arrangements in Metal-Organic Polyhedra and Frameworks

, Authors: Qiming Jin, Paolo Cleto Bruzzese, Alessandro Vetere, Claudia Weidenthaler, Eko Budiyanto, Mir Henglin, Nils Nöthling, Alexander Schnegg, Constanze Neumann
Version undefined posted 23 December 2024
Posted
Dec 23, 2024
10.26434/chemrxiv-2024-h09tl
 
Category: Organic Chemistry
,
Working Paper
, Title:

Design of Enaminitrile Switches with Enhanced Protofluorochromic Properties

, Authors: Zhen Yang, Olof Ramstrom
Version undefined posted 24 December 2024
Posted
Dec 24, 2024
10.26434/chemrxiv-2024-8k69t
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

From Slit Pores to 3D Frameworks: Advances in Molecular Modeling of Adsorption in Nanoporous Carbons

, Authors: Nicholas Corrente, Alexander Neimark
Version undefined posted 24 December 2024
Posted
Dec 24, 2024
10.26434/chemrxiv-2024-0wqc3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predicting the electron density of charged systems using machine learning

, Authors: Sherif Tawfik, Sunil Gupta, Svetha Venkatesh
Version undefined posted 24 December 2024
Posted
Dec 24, 2024
10.26434/chemrxiv-2024-rq1ql
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

High-resolution tuning of non-natural and cyclic peptide folding landscapes against NMR measurements using Markov models and Bayesian Inference of Conformational Populations

, Authors: Thi Dung Nguyen, Robert M. Raddi, Vincent Voelz
Version undefined posted 24 December 2024
Posted
Dec 24, 2024
10.26434/chemrxiv-2024-sz1xx
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Biological Evaluation of Cleavable Linkers in Exatecan-Based Antibody-Drug Conjugates: A Comparative Study of DXd and Exo-Linker Platforms

, Authors: Tomohiro Watanabe, Yusuke Iwai, Natsuki Shikida, Jason T. Stofleth, Takuya Seki, Kazutaka Shimbo, Yutaka Matsuda
Version undefined posted 24 December 2024
Posted
Dec 24, 2024
10.26434/chemrxiv-2024-trm90
 
Category: Materials Science
,
Working Paper
, Title:

Spectroelectrochemistry with Hydrogen-Doped Indium Oxide Electrodes Monitors Electron and Hole Injection into PbS Quantum Dots

, Authors: Sophia Westendorf, shangjing Li, Patrick Michel, Bin Hu, Marcus Scheele
Version undefined posted 24 December 2024
Posted
Dec 24, 2024
10.26434/chemrxiv-2024-5bf6f
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Stepwise and Reversible Assembly of 2Fe–2S Rhombs to 8Fe–8S Clusters and Their Topological Interconversions

, Authors: Liam Grunwald, Micha L. Weber, Henrik Seng, Martin Clemancey, Hongxin Wang, Michael Wörle, Yoshitaka Yoda, Stephen P. Cramer, Genevieve Blondin, Victor Mougel
Version undefined posted 24 December 2024
Posted
Dec 24, 2024
10.26434/chemrxiv-2024-pnftw
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and Evaluation of Kdo Derivatives to Perturb Escherichia coli Lipopolysaccharide Biosynthesis

, Authors: Zeynep Su Ziylan, Imke M.A. Bartels, Wahyu S. Widodo, Jan Maarten van Dijl, Maximilian J.L.J. Fürst, Dirk-Jan Scheffers, Marthe T.C. Walvoort
Version undefined posted 24 December 2024
Posted
Dec 24, 2024
10.26434/chemrxiv-2024-kb4p1
 
Category: Energy
,
Working Paper
, Title:

Demonstrating faster multi-label grey-level analysis for crack detection in ex-situ & operando micro-CT images of NMC electrode

, Authors: Matthew Jones, Huw Parks, Alice Llewellyn, Hamish Reid, Chun Tan, Aaron Wade, Tom Heenan, Francesco Iacoviello, Shashidhara Marathe, Paul Shearing, Rhodri Jervis
Version undefined posted 24 December 2024
Posted
Dec 24, 2024
10.26434/chemrxiv-2024-msbc1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Finding Potentially Erroneous Entries in METLIN SMRT

, Authors: Mikhail Khrisanfov, Dmitriy Matyushin, Andrey Samokhin
Version undefined posted 24 December 2024
Posted
Dec 24, 2024
10.26434/chemrxiv-2024-lx6m1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Room-temperature barocaloric effect in [Fe(pap 5NO2)2] spin-crossover material

, Authors: David Gracia, Vera Cuartero, Catalin Popescu, Adelais Trapali, Talal Mallah, Marie-Laure Boillot, Javier Blasco, Gloria Subias, Marco Evangelisti
Version undefined posted 24 December 2024
Posted
Dec 24, 2024
10.26434/chemrxiv-2024-wcb80
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

RandomNets Improve Neural Network Regression Performance via Implicit Ensembling

, Authors: Esben Jannik Bjerrum
Version undefined posted 24 December 2024
Posted
Dec 24, 2024
10.26434/chemrxiv-2024-dsh9t
 
Category: Catalysis
,
Working Paper
, Title:

Enzymatic Cleanup of Formaldehyde in Aqueous Solutions

, Authors: Zhenyu Zhai, Yunjie Li, Zhilei Li, Jingting Wang, Yuan Li, Yi-Heng P. Job Zhang
Version undefined posted 24 December 2024
Posted
Dec 24, 2024
10.26434/chemrxiv-2024-4fjn2-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predicting the Morphology of Cobalt, Copper, and Ruthenium on TaN for Interconnect Metal Deposition

, Authors: Karl Ronnby, Michael Nolan
Version undefined posted 24 December 2024
Posted
Dec 24, 2024
10.26434/chemrxiv-2024-q9zjf
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Computational ab initio approaches for area-selective atomic layer deposition: methods, status and perspectives

, Authors: Fabian Pieck, Ralf Tonner-Zech
Version undefined posted 24 December 2024
Posted
Dec 24, 2024
10.26434/chemrxiv-2024-t2lgq
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Design of radionuclide separations based on MD simulations

, Authors: Isaac Giménez Guerra, Giulia Sormani, Alex Rodriguez, Ali Hassanali, Hector Bagán, Alex Tarancón
Version undefined posted 24 December 2024
Posted
Dec 24, 2024
10.26434/chemrxiv-2024-qqsnn
 
Category: Polymer Science
,
Working Paper
, Title:

MacroSimGNN: Efficient and Accurate Calculation of Macromolecule Pairwise Similarity via Graph Neural Network

, Authors: Jiale Shi, Runzhong Wang, Nathan Rebello, Jiarui Lu, Bradley Olsen, Debra Audus
Version undefined posted 24 December 2024
Posted
Dec 24, 2024
10.26434/chemrxiv-2024-8hs2k
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Potential of sorption-enhanced ammonia synthesis – An equilibrium and reactor modeling study

, Authors: Theresa Kunz, Thomas Cholewa, Robert Güttel
Version undefined posted 24 December 2024
Posted
Dec 24, 2024
10.26434/chemrxiv-2024-d8jv1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Structural Characterization of Dimeric Perfluoroalkyl Carboxylic Acid Using Experimental and Theoretical Ion Mobility Spectrometry Analyses

, Authors: Aurore Schneiders, Johann Far, Lidia Belova, Allison Fry, Adrian Covaci, Erin S. Baker, Edwin De Pauw, Gauthier Eppe
Version undefined posted 24 December 2024
Posted
Dec 24, 2024
10.26434/chemrxiv-2024-fmdhf
 
Category: Physical Chemistry
,
Working Paper
, Title:

First-Principles Molecular Dynamics with Potential and Charge Fluctuations Applied to Au(111) in Alkaline Solutions

, Authors: Renata Sechi, Georg Kastlunger, Arghya Bhowmik, Heine Anton Hansen
Version undefined posted 24 December 2024
Posted
Dec 24, 2024
10.26434/chemrxiv-2024-t8znn
 
Category: Materials Science
,
Working Paper
, Title:

Large-scale stretchable neuromorphic circuits for on-body edge processing of sensory data

, Authors: Songsong Li, Zixuan Zhao, Max Weires, Shiyu Hu, Yang Li, Lingfeng Tang, Shilei Dai, Yahao Dai, Youdi Liu, Nan Li, Wei Liu, Naisong Shan, Junyi Yin, Xiaoao Shi, Sean Sutyak, Cheng Zhang, Jie Xu, Junhong Chen, Yuepeng Zhang, Igor R. Efimov, Fangfang Xia, Sihong Wang
Version undefined posted 24 December 2024
Posted
Dec 24, 2024
10.26434/chemrxiv-2024-80dvr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Mechanism behind oxidase activity of cellulose-active AA10 lytic polysaccharide monooxygenases

, Authors: Erna Katharina Wieduwilt, Marlisa Muriel Hagemann, Ulf Ryde, Erik Donovan Hedegård
Version undefined posted 24 December 2024
Posted
Dec 24, 2024
10.26434/chemrxiv-2024-k00zf
 
Category: Energy
,
Working Paper
, Title:

Design of a Low-Cost Ultrasonic Testing Instrument for Battery Metrology

, Authors: Sam Amsterdam, Wesley Chang
Version undefined posted 24 December 2024
Posted
Dec 24, 2024
10.26434/chemrxiv-2024-qbq8q
 
Category: Energy
,
Working Paper
, Title:

Enabling stability at a high working voltage of a P2-Na0.85Li0.17Ni0.21Mn0.64O2 sodium-ion battery cathode via utilization of succinic anhydride as an electrolyte additive

, Authors: Beatriz Mendoza-Sánchez, Vicente José Esteve-Cano, Cécile Autret, Benedicte Montigny, Jesús Santos-Peña
Version undefined posted 24 December 2024
Posted
Dec 24, 2024
10.26434/chemrxiv-2024-41hkj
 
Category: Physical Chemistry
,
Working Paper
, Title:

Environmental Photosensitizers Can Exhibit Enhanced Actinic Absorption in Microhydrated Clusters Compared to Solution

, Authors: Nabiha Hasan, Morgan Davies, Mi'Kayla Word, Zifan Ma, Ahren Jasper, Joseph Fournier, Laura McCaslin
Version undefined posted 24 December 2024
Posted
Dec 24, 2024
10.26434/chemrxiv-2024-1q4tf
 
Category: Materials Chemistry
,
Working Paper
, Title:

Multi-Resonance 1,4-BN-Heteroarene for Filterless Narrowband Photodetector

, Authors: Rong-Rong Gao, Cheng Chen, Yan-Bo Huang, Xiao-Ye Wang
Version undefined posted 24 December 2024
Posted
Dec 24, 2024
10.26434/chemrxiv-2024-js8z1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

An ESIPT-active ɑ-naphtholphthalein-DAMN hydrazone as chromo-fluorogenic tweezers for fast detection of Al3+ ions

, Authors: Daoyong Jiang, Tingfei Xie, Yizhao Chen, Xiuwen Zhang, Jihong Chen, Xiaowei Qi, Pengfei Zhang, Yong Wang
Version undefined posted 24 December 2024
Posted
Dec 24, 2024
10.26434/chemrxiv-2024-dtmbw
 
Category: Catalysis
,
Review
, Title:

Improving hydrogen generation from biomass and solid waste by combining sonophotocatalysis through carbon-based materials: challenges and future perspectives

, Authors: DJABALLAH Ahmed Malek, Behdokht Hashemi Hosseini, Ramón Fernando Colmenares-Quintero, Dariusz Łomot, Juan Carlos Colmenares
Version undefined posted 24 December 2024
Posted
Dec 24, 2024
10.26434/chemrxiv-2024-khszr
 
Category: Catalysis
,
Working Paper
, Title:

Optimization of Hydrogen Evolution Reaction Efficiency: Entropy and External Pressure Effects on High-Density Fish Patch Single-Atom Catalysts

, Authors: Chidi Daniel
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-255g9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Comparison of LLMs in Extracting Synthesis Conditions and Generating Q&A Datasets for Metal-Organic Frameworks

, Authors: Yuang Shi, Nakul Rampal, Chengbin Zhao, Christian Borgs, Jennifer T. Chayes, Omar M. Yaghi
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-pb049
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Automated Multireference Vertical Excitations for Transition Metal Compounds

, Authors: Jacob Wardzala, Daniel King, Laura Gagliardi
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-nsj0f
 
Category: Organic Chemistry
,
Working Paper
, Title:

Rapid Identification of γ-Butyrolactone Signalling Molecules in Diverse Actinomycetes Using Resin-Assisted Isolation and Chemoenzymatic Synthesis

, Authors: Yuta Kudo, Keiichi Konoki, Mari Yotsu-Yamashita
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-6gfld
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Does Plasma Membrane Transbilayer Asymmetry Coupled to Lipid Nanodomains Drive Fast Kinetics of FGF2 Membrane Translocation into the Extracellular Space?

, Authors: Fabio Lolicato, Manpreet Kaur, Ana Mmarija Knez, Roberto Saleppico, Walter Nickel
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-7w2ng
 
Category: Catalysis
,
Working Paper
, Title:

Bridging outer- and inner-sphere electrosynthesis from biomass-derived furfural using single atom catalysts

, Authors: Sihang Liu, Zamaan Mukadam, Angus Pedersen, Jesus Barrio, Joseph Parker, Helen Tyrrell, Sarah Haigh, Maria Magdalena Titirici, Ifan Stephens, Georg Kastlunger
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-wkb5b
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Removal of PFOA (perfluorooctanoic acid) from water using supercritical carbon dioxide.

, Authors: Andreia Farinha, Martijn Van der Kraan, Geert-Jan Witkamp
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-sdssl
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular Dynamics-Assisted Interaction Between HABT and PI3K Enzyme: Exploring Metastable States for Promising Cancer Diagnosis Applications

, Authors: Rodrigo Mancini Santos, Teodorico Castro Ramalho
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-pvv3p
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Physico-chemical, rheological, and antiviral properties of poly(butylene succinate) composites with terpene-hydrophobized montmorillonites

, Authors: Magdalena Zdanowicz, Mateusz Barczewski, Małgorzata Mizielińska, Piotr Miądlicki
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-v73kb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Moldrug algorithm for an automated ligand binding site exploration by 3D aware molecular enumerations

, Authors: Alejandro Martínez León, Benjamin Ries, Jochen Hub, Aniket Magarkar
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-dbx4d
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Development of Prostate Cancer-Targeting BRD4 Intramolecular Bivalent Molecular Glue Degraders

, Authors: Deqin Cai, Chunrong Li, Malick Bio Idrissou, Nina Hawkins, Ramesh Mudududdla, Xuankun Chen, Thao-Vy Nguyen, Xiaolei Li, Reinier Hernandez, Weiping Tang
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-1jb15
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational Design of the Molecules Exhibiting Non-Overlapping HOMO and LUMO in a Same Molecular Plane

, Authors: Yong-Jin Pu
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-qvnls
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Analytical Derivative Approaches for Vibro-Polaritonic Structures and Properties I: Formalism and Implementation

, Authors: Xunkun Huang, WanZhen Liang
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-svrv2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Antibacterial metallacarborane-peptide hybrids target membrane potential in a non-lytic mode and show resistance to proteolysis

, Authors: Krzysztof Fink, Bożena Szermer-Olearnik, Anna Kędziora, Bartłomiej Dudek, Gabriela Bugla-Płoskońska, Waldemar Goldeman, Michalina Gos, Monika Cuprych-Belter, Mateusz Psurski, Paweł Migdał, Mariusz Uchman, Tomasz Goszczyński
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-vd7w0
 
Category: Materials Science
,
Working Paper
, Title:

Polysialosides outperform sulfated analogs for the inhibition of SARS-CoV-2

, Authors: Vinod Khatri, Nico Boback, Hassan Abdelwahab, Daniela Niemeyer, Tahlia M. Palmer, Anil Kumar Sahoo, Yannic Kerkhoff, Kai Ludwig, Dilara Balci, Jakob Trimpert, Rainer Haag, Tatyana L. Povolotsky, Roland R. Netz, Christian Drosten, Daniel C. Lauster, Sumati Bhatia
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-8b0gb
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Metabolomic insights into balancing the trade-off between oxidation of endogenous organics and macronutrient recovery from human urine treated with Fenton’s reagent

, Authors: Caitlin Courtney, Abdullah Al-Saadi, Prithvi Simha
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-47mz4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Water Soluble, Long Fluorescent Lifetime DNA Probe for Real-Time Dynamic Visualization of Mitosis in Live Cells and Applicability for FLIM/Time-gated Imaging

, Authors: Kapil Kumar, Thomas Hartig Braunstein, Pablo Hernández Varas, Mikkel Baldtzer Liisberg, Bo Wegge Laursen
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-d34rk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Assessing Accelerated Reaction Network Exploration with ChemTraYzer-TAD and PESmapping

, Authors: Felix Schmalz, Enia Mudimu, Ilias Chair, Wassja Kopp, Kai Leonhard
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-79drl-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Design of the Hydrophobic Core of Self-Assembling EF-C Peptide Fibrils for Enhanced Neural Regeneration

, Authors: Yu-Liang Tsai, Primiana Cavallo, Qi Lu, Christopher P. Ender, Julian Link, Katrin Amann-Winkel, Kristina Endres, Christopher V. Synatschke, Torsten John
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-mzghg
 
Category: Materials Science
,
Working Paper
, Title:

DFT Studies of Cubane [4Fe-4S], [4Fe-4S]+, and [4Fe-4S]4+ Clusters

, Authors: Grayson Venus, Peshala Jayamaha, Lichang Wang
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-0vxgx
 
Category: Organic Chemistry
,
Working Paper
, Title:

Identifying Key Properties that Drive Redox Mediator Activity in Lactiplantibacillus plantarum

, Authors: Benjamin T. Blackburn, Robyn A. C. Alba, Vladimir O. Porokhin, Rong Cai, Arden Hatch, Soha Hassoun, Caroline M. Ajo-Franklin, Emily Mevers
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-njrjh-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Non-Uniform Chiralization of Metal-Organic Frameworks Using Imine Chemistry

, Authors: Balázs Álmos Novotny, Sauradeep Majumdar, Andres Ortega-Guerrero, Kevin Maik Jablonka, Elias Moubarak, Natalia Gasilova, Nency P. Domingues, Raluca-Ana Kessler, Emad Oveisi, Fatmah Mish Ebrahim, Berend Smit
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-sd1wl-v4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

An in vitro one-pot synthetic biology approach to simulating diverging Golgi O-glycosylation of tumor-associated MUC1 from normal tissue MUC1

, Authors: Abdullateef Nashed, Kyllen Dilsook, Tharindu Senapathi, Kevin Naidoo
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-bq9ct-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Simplified Model of Iterative Compound Optimization

, Authors: John Delaney
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-g1pcp-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Pore Network Tortuosity Controls Fast-Charging in Supercapacitors

, Authors: Thomas Kress, Xinyu Liu, Alexander Forse
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-rjgwd-v2
 
Category: Catalysis
,
Working Paper
, Title:

Operando NMR quantifies liquid product, water crossover and carbonates for electrochemical CO2 reduction

, Authors: Zhiyu Zhu, Kaan Çolakhasanoĝlu, Ruud Aspers, Joris Meurs, Simona Cristescu, Thomas Burdyny, Evan Wenbo Zhao
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-mdvvl-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Reflexive Chirality Transfer (RCT): Asymmetric 1,3-Dipolar Cycloaddition of α-Amino Acid Schiff Base with Non-Chiral Copper Catalyst

, Authors: Kazuhiro Morisaki, Yuto Furuki, Rento Kousaka, Serika Nagai, Yoshihiro Oonishi, Yoshihiro Sato
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-5x2pv-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Binding mechanism of adenylate kinase-specific monobodies

, Authors: Ibuki Nakamura, Hiroshi Amesaka, Satoshi Nagao, Shigeru Negi, Shun-ichi Tanaka, Takashi Matsuo
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-7591m-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Chatbot-Assisted Quantum Chemistry for Explicitly Solvated Molecules

, Authors: Rohit S. K. Gadde, Sreelaya Devaguptam, Fangning Ren, Rajat Mittal, Lechen Dong, Yao Wang, Fang Liu
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-35f9j-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

The Impact of Donor-Orientation on the Emission Properties of Chlorinated Trityl Radicals

, Authors: Mona E. Arnold, Robert Toews, Lars Schneider, Jonas Schmid, Miftahussurur Hamidi Putra, Michael Busch, Axel Gross, Felix Deschler, Andreas Köhn, Alexander J. C. Kuehne
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-2sjb8-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Genetically-targeted photocatalytic organic dyes for spatiotemporally controlled organic synthesis directed by specific living cells

, Authors: Spencer Zhao, Kang Yong Loh, Jonathan Tyson, Chandan Kadur, Carolyn Bertozzi, Karl Deisseroth, Zhenan Bao
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-k3074
 
Category: Materials Science
,
Working Paper
, Title:

Imaging biomineralizing bacteria in the native-state with X-ray fluorescence microscopy

, Authors: Daniel M. Chevrier, Elisa Cerdá-Doñate, Lucía Gandarias, Miguel A. Gomez-Gonzalez, Sufal Swaraj, Paul E. D. Soto-Rodriguez, Antoine Fraisse, Tom Robinson, Damien Faivre
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-cm6nd
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Martini 3 Lipidome: Expanded and Refined Parameters Improve Lipid Phase Behavior

, Authors: Kasper B. Pedersen, Helgi I. Ingólfsson, Daniel P. Ramirez-Echemendia, Luís Borges-Araújo, Mikkel D. Andreasen, Charly Empereur-mot, Josef Melcr, Tugba N. Ozturk, Drew W. F. Bennett, Lisbeth R. Kjølbye, Christopher Brasnett, Valentina Corradi, Hanif M. Khan, Elio A. Cino, Jackson Crowley, Hyuntae Kim, Balázs Fábián, Ana C. Borges-Araújo, Giovanni M. Pavan, Fabio Lolicato, Tsjerk A. Wassenaar, Manuel N. Melo, Sebastian Thallmair, Timothy S. Carpenter, Luca Monticelli, D. Peter Tieleman, Birgit Schiøtt, Paulo C. T. Souza, Siewert J. Marrink
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-8bjrr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Multiscale Computational Protocols for Accurate Residue Interactions at Flexible Protein–Protein Interfaces

, Authors: Yevgen Yurenko, Anja Muzdalo, Michaela Černeková, Adam Pecina, Jan Řezáč, Jindřich Fanfrlík, Lenka Žáková, Jiří Jiráček, Martin Lepsik
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-4jjrc
 
Category: Nanoscience
,
Working Paper
, Title:

Inverse Design of Complex Nanoparticle Heterostructures via Deep Learning on Heterogeneous Graphs

, Authors: Eric Sivonxay, Lucas Attia, Evan Walter Clark Spotte-Smith, Benjamin Lengeling, Xiaojing Xia, Daniel Barter, Emory Chan, Samuel Blau
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-1dw4q
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Fast Voltammetric pH Microsensor based on Electropolymerization of Methylene Blue

, Authors: Isabell Wachta, Wei Nie, Christopher Kley, Kannan Balasubramanian
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-w4t5l
 
Category: Organic Chemistry
,
Working Paper
, Title:

Gold(I)-catalyzed hydration reactions of diynes to access tetrasubstituted cyclohexenones

, Authors: JEAN-FRANCOIS BETZER, Théo MASSARD, Guillaume ARCILE, Géraldine LE GOFF, Elsa VAN ELSLANDE
Version undefined posted 26 December 2024
Posted
Dec 26, 2024
10.26434/chemrxiv-2024-t7z5d
 
Category: Organic Chemistry
,
Working Paper
, Title:

Sustainable D/L-Lactate Production from Methane and Carbon Dioxide via Acetylenedicarboxylate

, Authors: Bismarck Amaniampong, Elizabeth Courthright, Noor Saber, Reuben Swart, Karen Draths
Version undefined posted 27 December 2024
Posted
Dec 27, 2024
10.26434/chemrxiv-2024-n5213
 
Category: Physical Chemistry
,
Working Paper
, Title:

Ultrafast Electronic and Structural Dynamics in Oxygen Evolution Reaction Catalysts

, Authors: Emily A. Sprague-Klein, Brian Phelan, Michael Mara, Jin Yu, Matt Drummer, Xiang He, Ksenija Glusac, Sungsik Lee, Benjamin Reinhart, Xiaoyi Zhang, David Tiede, Lin Chen
Version undefined posted 27 December 2024
Posted
Dec 27, 2024
10.26434/chemrxiv-2024-vznhc
 
Category: Analytical Chemistry
,
Working Paper
, Title:

SeroWare: An Open-Source Software Suite for Voltammetry Data Acquisition and Analysis

, Authors: Cameron Movassaghi, Rahul Iyer, Maya Curry, Mila Wesely, Miguel Alcañiz, Anne Andrews
Version undefined posted 27 December 2024
Posted
Dec 27, 2024
10.26434/chemrxiv-2024-bm3b9
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Low-Spin Manganese (II) Complex with an Emissive Charge-Transfer Excited State

, Authors: Maxwell Rhames, Nora Burnett, William Tocco, Ahshabibi Ahmed, Annemarie Lee, Alexander Ruhren, Claire Besson, Julien Panetier, John Swierk, Daniela Arias-Rotondo
Version undefined posted 27 December 2024
Posted
Dec 27, 2024
10.26434/chemrxiv-2024-r2qq0
 
Category: Polymer Science
,
Working Paper
, Title:

Stackable 3D-Printed Core-Shell Nozzle System for Multi-shell Fiber and Microdroplet Generation

, Authors: Jianfeng Li, Peer Fischer
Version undefined posted 27 December 2024
Posted
Dec 27, 2024
10.26434/chemrxiv-2024-kz6h6
 
Category: Energy
,
Working Paper
, Title:

LASSO for CALPHAD model selection enables data-efficient thermodynamic modeling: an application in thermochemical hydrogen production materials

, Authors: Pinwen Guan, Bert Debusschere, Sean R. Bishop, Matthew Witman, Anthony H. McDaniel
Version undefined posted 27 December 2024
Posted
Dec 27, 2024
10.26434/chemrxiv-2024-jtfwd
 
Category: Catalysis
,
Working Paper
, Title:

Improved Direct Bioelectrochemical Fructose Oxidation with Surfactant-Free Heterotrimeric Fructose Dehydrogenase Variant Truncating Heme 1c and C-Terminal Hydrophobic Regions

, Authors: Taiki Adachi, Konatsu Ichikawa, Tomoko Miyata, Fumiaki Makino, Hideaki Tanaka, Keiichi Namba, Keisei Sowa
Version undefined posted 27 December 2024
Posted
Dec 27, 2024
10.26434/chemrxiv-2024-hdq5m
 
Category: Catalysis
,
Review
, Title:

Catalysis in Protein Bioconjugation

, Authors: Seiya Ishizawa, Koki Fujimura, Kounosuke Oisaki, Shinichi Sato, Jun Ohata
Version undefined posted 27 December 2024
Posted
Dec 27, 2024
10.26434/chemrxiv-2024-jxph9
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Cytosolic Protein Delivery via Protein-Bound Microparticles Based on Anionic Boron Clusters and Cationic Polymers

, Authors: Yuya Hirai, Yoshimasa Makita, Makoto Nakagawa, Rie Kakehashi, Shin-ichi Fujiwara
Version undefined posted 27 December 2024
Posted
Dec 27, 2024
10.26434/chemrxiv-2024-mxwwl
 
Category: Organic Chemistry
,
Working Paper
, Title:

Water-soluble Bioisosteres of meta-Benzenes

, Authors: Dmitry Dibchak, Pavel Mykhailiuk
Version undefined posted 27 December 2024
Posted
Dec 27, 2024
10.26434/chemrxiv-2024-j5wcs
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Potent Analogues of Clovibactin from Commercially Available Amino Acid Building Blocks

, Authors: Jackson Brunicardi, Jeramiah Small, Maria Sophia Teresa Lee Padilla, Jovanna Carrera Plancarte, James Nowick
Version undefined posted 27 December 2024
Posted
Dec 27, 2024
10.26434/chemrxiv-2024-57p0l
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Effective Volume Correction for Lennard-Jones Static Potential Matching on Coarse-Graining Small Molecules

, Authors: Qingdong Zhu, Yuwei Zhang, Fei Xia
Version undefined posted 27 December 2024
Posted
Dec 27, 2024
10.26434/chemrxiv-2024-gcmnn-v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Self-Assembly of Customizable Nickel Trifluoromethylation Catalysts via Dynamic C‒O and C‒F Bond Activation

, Authors: Aleksandr Sorvanov, Shubham Deolka, Eugene Khaskin, Robert Fayzullin, Serhii Vasylevskyi, Julia Khusnutdinova
Version undefined posted 27 December 2024
Posted
Dec 27, 2024
10.26434/chemrxiv-2024-47phw
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

B2Pin2-Enabled Reductive Thioesterification of Aryl Triflates with Thiocarbonates

, Authors: Houguang Shi, Fan Wu, Wei Zhu, Hong C. Shen, Honger Yao, Xiang Wang, Hegui Gong
Version undefined posted 27 December 2024
Posted
Dec 27, 2024
10.26434/chemrxiv-2024-zsjx5
 
Category: Organic Chemistry
,
Working Paper
, Title:

General Method for Carbon–Heteroatom Cross-Coupling Reactions via Semiheterogeneous Red-Light Metallaphotocatalysis

, Authors: Geyang Song, Jiameng Song, Qi Li, Wei Zhang, Tengfei Kang, Jianyang Dong, Gang Li, Juan Fan, Quan Gu, Chao Wang, Dong Xue
Version undefined posted 27 December 2024
Posted
Dec 27, 2024
10.26434/chemrxiv-2024-1q7ln-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Practical synthesis of Csp3 Chlorinated Compounds from Cyclopropanes, Olefins and C-H Bonds via photolysis of Willgerodt-type reagents

, Authors: Tin V. T. Nguyen, Trinh T. H. Tran, Thanh V. Q. Nguyen, Jerome Waser
Version undefined posted 27 December 2024
Posted
Dec 27, 2024
10.26434/chemrxiv-2024-bjx6t
 
Category: Nanoscience
,
Working Paper
, Title:

Wireframe DNA Origami Capable of Vertex-protruding Transformation

, Authors: Yosuke Ochi, Wataru Kato, Yoichi Tsutsui, Yuki Gomibuchi, Daichi Tominaga, Keisuke Sakai, Takeshi Araki, Suzunosuke Yoshitake, Takuo Yasunaga, Yusuke Morimoto, Kazuhiro Maeda, Junichi Taira, Yusuke Sato
Version undefined posted 27 December 2024
Posted
Dec 27, 2024
10.26434/chemrxiv-2024-3fv84
 
Category: Physical Chemistry
,
Review
, Title:

Boron Buckminsterfullerene

, Authors: Hyun Wook Choi, Yang-Yang Zhang, Deniz Kahraman, Cong-Qiao Xu, Jun Li, Lai-Sheng Wang
Version undefined posted 27 December 2024
Posted
Dec 27, 2024
10.26434/chemrxiv-2024-2xnxl
 
Category: Polymer Science
,
Working Paper
, Title:

Visualizing the Evolution of Heterogeneous Crystallization Driven by Complex Deformation Scenarios in Natural Rubber

, Authors: Kenji Urayama, Daichi Nozaki, Thanh-Tam Mai, Katsuhiko Tsunoda
Version undefined posted 27 December 2024
Posted
Dec 27, 2024
10.26434/chemrxiv-2024-5bxt7
 
Category: Materials Science
,
Working Paper
, Title:

Data-Driven Parametrization of All-atom force fields for Organic Semiconductors

, Authors: Guojiang Zhao, Taiping Hu, Hongshuai Wang, Lirong Wu, Shuqi Lu, FengTianCi Yang, Shangqian Chen, Zhifeng Gao, Xinyan Wang, Zheng Cheng
Version undefined posted 27 December 2024
Posted
Dec 27, 2024
10.26434/chemrxiv-2024-bl6f9
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Multi-substrate Screening for Asymmetric Catalysis Enabled by 19F NMR-based Simultaneous Chiral Analysis

, Authors: Donghun Kim, Gyeongseon Choi, Hyunwoo Kim
Version undefined posted 27 December 2024
Posted
Dec 27, 2024
10.26434/chemrxiv-2024-hxfgm
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Enhancing Predictive Models for Solubility in Multicomponent Solvent Systems using Semi-Supervised Graph Neural Networks

, Authors: Hojin Jung, Christopher D. Stubbs, Sabari Kumar, Raúl Pérez-Soto, Su-min Song, Yeonjoon Kim, Seonah Kim
Version undefined posted 27 December 2024
Posted
Dec 27, 2024
10.26434/chemrxiv-2024-7bz9j
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Plasticizer blending improved regenerated cellulose films as an alternative to plastics

, Authors: Pauliina Ahokas, Vesa Kunnari, Johanna Majoinen, Ali Harlin, Mikko Mäkelä
Version undefined posted 27 December 2024
Posted
Dec 27, 2024
10.26434/chemrxiv-2024-480z6
 
Category: Materials Science
,
Review
, Title:

Nanotechnology and Biopolymers: A Perfect Synergy for Modern Applications

, Authors: Hani Nasser Abdelhamid
Version undefined posted 27 December 2024
Posted
Dec 27, 2024
10.26434/chemrxiv-2024-hg581
 
Category: Materials Chemistry
,
Working Paper
, Title:

Regulating extracellular vesicle trafficking and intercellular communications with photo-reversible viscoelastic hydrogels

, Authors: Zi-Yuan Li, Yan-Wen Wang, Poh-Ching Tan, Meng Li, Yifan Ge, Shuang-Bai Zhou, Qing-Feng Li, Junji Zhang, He Tian
Version undefined posted 27 December 2024
Posted
Dec 27, 2024
10.26434/chemrxiv-2024-zn3fw
 
Category: Catalysis
,
Working Paper
, Title:

Reconfigurable Photoflow Reactor for Enhanced Optimization of The Aerobic Oxidative Coupling of 2-phenylbenzoic Acid

, Authors: Florian Sommer, Tobias Freidl, Christian Koller, Malek Ibrahim
Version undefined posted 27 December 2024
Posted
Dec 27, 2024
10.26434/chemrxiv-2024-3hgws
 
Category: Catalysis
,
Working Paper
, Title:

Cloud Synthesis: A Global Close-Loop Feedback Powered by Autonomous AI-Driven Catalyst Design Agent

, Authors: Di Zhang, Xue Jia, Heng Liu, Yuhang Wang, Songbo Ye, Qiuling Jiang, Yuan Wang, Linda Zhang, Li Wei, Weijie Yang, Haoxiang Xu, Daojian Cheng, Yusuke Hashimoto, Takaaki Tomai, Hao Li
Version undefined posted 30 December 2024
Posted
Dec 30, 2024
10.26434/chemrxiv-2024-jsqqn
 
Category: Physical Chemistry
,
Working Paper
, Title:

Enhanced Charge Transport Through Ion Networks in Highly Concentrated LiSCN-polyethylene Carbonate Solid Polymer Electrolytes

, Authors: Kajal Kumbhakar, Sourav Palchowdhury, Thuy Duong Pham, Seoeun Shin, So Yeon Chun, Joong Won Shim, Kyung-Koo Lee, Minhaeng Cho, Kyungwon Kwak
Version undefined posted 30 December 2024
Posted
Dec 30, 2024
10.26434/chemrxiv-2024-tjt5s
 
Category: Organic Chemistry
,
Working Paper
, Title:

Analogues of Natural Macarangin B Display Potent Antiviral Activity and Better Metabolic Stability

, Authors: Gwenaëlle Jézéquel, Jules Fargier, Joëlle Bigay, Joël Polidori, Justine Geslin, Nathalie Hue, Chaker El Kalamouni, Sandy Desrat, Fanny Roussi
Version undefined posted 30 December 2024
Posted
Dec 30, 2024
10.26434/chemrxiv-2024-8hgh6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Identifying and Quantifying Membrane Interactions of the Protein Human cis-Prenyltransferase

, Authors: Duncan Boren, Shiri Kredi, Ekaterina Positselskaya, Moshe Giladi, Yoni Haitin, Josh Vermaas
Version undefined posted 30 December 2024
Posted
Dec 30, 2024
10.26434/chemrxiv-2024-3gh6x
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Analytic First-Order Derivatives of CASPT2 Combined with the Polarizable Continuum Model

, Authors: Yoshio Nishimoto
Version undefined posted 30 December 2024
Posted
Dec 30, 2024
10.26434/chemrxiv-2024-05mq8-v2
 
Category: Catalysis
,
Working Paper
, Title:

3-center-3-electron σ-Adduct Enables Silyl Radical Transfer Below the Minimum Barrier for Silyl Radical Formation

, Authors: Zihang Qiu, Paolo Cleto Bruzzese, Zikuan Wang, Hao Deng, Markus Leutzsch, Christophe Farès, Sonia Chabbra, Frank Neese, Alexander Schnegg, Constanze Neumann
Version undefined posted 30 December 2024
Posted
Dec 30, 2024
10.26434/chemrxiv-2024-dpqvv-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

On-the-fly simulations of transient absorption pump-probe spectra: combining mapping dynamics with doorway-window protocol

, Authors: Zhaofa Li, Jiawei Peng, Yifei Zhu, Chao Xu, Maxim F. Gelin, Feng Long Gu, Zhenggang Lan
Version undefined posted 30 December 2024
Posted
Dec 30, 2024
10.26434/chemrxiv-2024-7zl3b-v4
 
Category: Physical Chemistry
,
Working Paper
, Title:

DeepConf: Leveraging ANI-ML Potentials for Exploring Local Minima with A Focus on Bioactive Conformations

, Authors: Omer Tayfuroglu, İrem Nur Zengin, Mehmet Serdar Koca, Abdulkadir Kocak
Version undefined posted 30 December 2024
Posted
Dec 30, 2024
10.26434/chemrxiv-2024-xqbdp-v2
 
Category: Energy
,
Working Paper
, Title:

Revealing and Mitigating Crossover-Driven Side Reactions in Ferrocyanide-Based Redox Flow Batteries

, Authors: Emma Latchem, Thomas Kress, Muireann de h-Óra, Anqi Wang, Qilei Song, Alexander C Forse
Version undefined posted 30 December 2024
Posted
Dec 30, 2024
10.26434/chemrxiv-2024-w770q
 
Category: Materials Science
,
Working Paper
, Title:

CrossMat: Integrating Material Databases for Multi-Domain Cross-Application

, Authors: Di Zhang, Xue Jia, Hung Ba Tran, Fangling Yang, Qian Wang, Hanghui Liu, Yaping Qi, Eric Jianfeng Cheng, Hao Li
Version undefined posted 30 December 2024
Posted
Dec 30, 2024
10.26434/chemrxiv-2024-p9fvc
 
Category: Nanoscience
,
Working Paper
, Title:

Separation of core-shell quantum dots from shelling-precursor-byproducts using a multiple-step selective agglomeration process: A case study on InP/ZnS core-shell dots synthesized in a tubular flow reactor

, Authors: Azita Rezvani, Zhuang Wang, K. David Wegner, Hadi Soltan Moradi, Alexander Kichigin, Xin Zhou, Tobias Gantenberg, Jürgen Schram, Benjamin Apeleo Zubiri, Erdmann Spiecker, Johannes Walter, Ute Resch-Genger, Doris Segets
Version undefined posted 30 December 2024
Posted
Dec 30, 2024
10.26434/chemrxiv-2024-g8xxk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Precision labeling of proteins in live cells illustrated by in-cell 19F-NMR spectroscopy

, Authors: Xun-Cheng Su, Shu-Li Guo, Xing Zhang, Bin Li, Chao-Yu Cui, Mo-Han Li, Bin-Bin Pan, Jia-Long Zhao
Version undefined posted 30 December 2024
Posted
Dec 30, 2024
10.26434/chemrxiv-2024-gsprr
 
Category: Catalysis
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Working Paper
, Title:

Electrocatalysis of Bacterial Membrane Vesicles

, Authors: Thomas Kouyou Savage, Seiya Tsujimura, Nobuhiko Nomura, Masanori Toyofuku, Yoshihide Tokunou
Version undefined posted 30 December 2024
Posted
Dec 30, 2024
10.26434/chemrxiv-2024-wr63b
 
Category: Polymer Science
,
Working Paper
, Title:

Capturing the sol and gel states of thermoresponsive polyoxazoline / -oxazine hydrogels by ambient and subambient solid-state NMR

, Authors: Theresa Zorn, Stephanie Bachmann, Lando Polzin, Johannes Greiner, Robert Luxenhofer, Ann-Christin Pöppler
Version undefined posted 30 December 2024
Posted
Dec 30, 2024
10.26434/chemrxiv-2024-mgsgh
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Chemo-optogenetic dimerization dissects complex biological processes

, Authors: Donglian Wu, Xiaofeng Sun, Xi Chen
Version undefined posted 30 December 2024
Posted
Dec 30, 2024
10.26434/chemrxiv-2024-h3d4p
 
Category: Organic Chemistry
,
Working Paper
, Title:

Expanding the Toolbox for Supramolecular Chemistry: Probing Host-Guest Interactions with in situ FTIR Spectroscopy for Struc-tural and Dynamic Insights

, Authors: Shiva Moaven, Douglas Vander Griend, Darren Johnson, Michael Pluth
Version undefined posted 30 December 2024
Posted
Dec 30, 2024
10.26434/chemrxiv-2024-jzxfs
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Osmium(IV) tetraaryl complexes formed from pre-functionalized ligands

, Authors: Clarissa Olivar, Joseph Parr, Cynthia Avedian, Thomas Saal, Luana Zagami, Ralf Haiges, Mukund Sharma, Michael Inkpen
Version undefined posted 30 December 2024
Posted
Dec 30, 2024
10.26434/chemrxiv-2024-2ksw1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Comparative Analysis of Reinforcement Learning Algorithms for Finding Reaction Pathways: Insights from a Large Benchmark Dataset

, Authors: Yoshihiro MATSUMURA, Koji TABATA, Tamiki KOMATSUZAKI
Version undefined posted 30 December 2024
Posted
Dec 30, 2024
10.26434/chemrxiv-2024-btd4m
 
Category: Nanoscience
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Working Paper
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Revisiting Protein Protected Gold and Silver Nanoclusters: Excited State Dynamics and Long-Lived Emission

, Authors: Shagun Sharma, Subhadeep Das, Kush Kaushik, Abhijit Patra, Chayan Kanti Nandi
Version undefined posted 30 December 2024
Posted
Dec 30, 2024
10.26434/chemrxiv-2024-2zlg1
 
Category: Physical Chemistry
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Working Paper
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Linking CD spectra to solution conformational dynamics in miRNA via an integrated experimental and computational approach

, Authors: Monika Michaelis, Beatriz Santos-Carballal, Laura Thiessen, Massimo Delle Piane, Lucio Colombi Ciacchi
Version undefined posted 30 December 2024
Posted
Dec 30, 2024
10.26434/chemrxiv-2024-6chtt
 
Category: Catalysis
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Working Paper
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A Visible Light Driven Diasterioselective (4+2) Cyclization of 3-Methylene Oxindole at Unactivated C4 Position: Direct Access to 3-4 Fused Spiroox-indoles

, Authors: ABHIJEET SABALE, Anindita Bhowmick, Saswata Pattanaik, Onkar S. Bankar, Dr. Ramakrishna G. Bhat
Version undefined posted 30 December 2024
Posted
Dec 30, 2024
10.26434/chemrxiv-2024-xhpj4
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Targeting SARS-CoV-2 Main Protease Variants: Investigating the Role of the P132H Mutation in Ligand Binding and the Potential of Withania somnifera Phytochemicals

, Authors: Vibha Mishra, Divya Malik, Shivangi Agrawal, Bhavya Bhavya, Ekta Pathak, Rajeev Mishra
Version undefined posted 30 December 2024
Posted
Dec 30, 2024
10.26434/chemrxiv-2024-hhfl4
 
Category: Materials Chemistry
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Working Paper
, Title:

NO tablet: autonomous generation of therapeutic nitric oxide in air through redox-promoted CO2 adsorption

, Authors: Shinsuke Ishihara, Jan Labuta, Jonathan Hill, Takashi Nakanishi, Manabu Kakinohana, Nobuo Iyi
Version undefined posted 30 December 2024
Posted
Dec 30, 2024
10.26434/chemrxiv-2024-4hgb0
 
Category: Physical Chemistry
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Working Paper
, Title:

Dissecting the Molecular Structure of the Air/Ice Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum

, Authors: Richa Rashmi, Francesco Paesani
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-w67vm-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Electric double layer structure of water-in-salt electrolyte in a porous carbon electrode elaborated with Raman spectroscopy and electrochemical methods

, Authors: Tauhidul Islam, Harald Fitzek, Bernhard Gollas, Qamar Abbas
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-ft169
 
Category: Nanoscience
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Working Paper
, Title:

Deciphering Electrocatalytic Activity in Cu Nanoclusters: Interplay between Structural Confinement and Ligands Environment

, Authors: Sourav Biswas, Yamato Shingyouchi, Maho Kamiyama, Milan Kumar Jena, Masaki Ogami, Tokuhisa Kawawaki, Biswarup Pathak, Yuichi Negishi
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-mj882
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Enhancement of Photoluminescence Quantum Yield of Silver Clusters by Heavy Atom Effect

, Authors: Aoi Akiyama, Sakiat Hossain, Yoshiki Niihori, Kazutaka Oiwa, Jayoti Roy, Tokuhisa Kawawaki, Thalappil Pradeep, Yuichi Negishi
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-qr74v
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Insights into the Self-Assembly and Interaction of SARS-CoV-2 Fusion Peptides with Biomimetic Plasma Membrane Models

, Authors: Nisha Pawar, Andreas Santamaria, Brigida Romano, Krishna C. Batchu, Valerie Laux, Eduardo Guzman, Nathan R. Zaccai, Alberto Alvarez-Fernandez, Armando Maestro
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-265qk-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

CReM-dock: de novo design of synthetically feasible compounds guided by molecular docking

, Authors: Guzel Minibaeva, Pavel Polishchuk
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-fpzqb-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Ziying Cao, Joshua Kretchmer
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-2xp0x-v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Machine Learning Approaches for Developing Potential Surfaces: Applications to OH-(H2O)n (n=1-3) Complexes

, Authors: Greta Jacobson, Lixue Cheng, Vignesh Bhethanabotla, Jiace Sun, Anne McCoy
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-5c808-v2
 
Category: Energy
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Working Paper
, Title:

Revealing the hidden polysulfides in solid-state Na-S batteries: How pressure and electrical transport control kinetic pathways

, Authors: Hung Quoc Nguyen, Mikael Dahl Kanedal, Juraj Todt, Feng Jin, Quyen Do, Dora Zalka, Alexey Maximenko, Dragos Stoian, Norbert Schell, Wouter van Beek, Steven Boles, Jozef Keckes, Daniel Rettenwander
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-k9psr
 
Category: Catalysis
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Working Paper
, Title:

Crystal-phase engineering of nanowires and platelets of KxIrO2 for efficient water oxidation

, Authors: Rachael Quintin-Baxendale, Maria Sokolikova, Tao Yemin, Evan Fisher, Goli Nagaraju, Haoyu Bai, James Murawski, Yang Guangmeimei, Veronica Celorrio, Caiwu Liang, Reshama R Rao, Ifan Stephens, Cecilia Mattevi
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-fwnsl
 
Category: Energy
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Working Paper
, Title:

A stable and reversable zinc-ion microbattery from a printed gel-electrolyte and a carbon-zinc formulation

, Authors: Stefano Tagliaferri, Goli Nagaraju, Maria Sokolikovaa, Haoyu Bai, Caiwu Liang, Ifan Stephens, Cecilia Mattevi
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-5rhzp
 
Category: Materials Science
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Working Paper
, Title:

Day-Level Long Persistent Luminescence in Purely Organic Polymers via Cascade Hole Trap Mechanism

, Authors: Wei-Guang Chen, Zhi-Jian Chen, Yan Wang, Yan-Fang Zhuang, Lu-Yu Wang, Yi-Fan Lv, Jing Chang, yong wang, Yin Xiao, Yu Chen
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-tl36p-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Relationship between smell, carbon number, and molecular structure of acetate esters

, Authors: Shoya Inoue
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-9t1d3-v2
 
Category: Physical Chemistry
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Working Paper
, Title:

Application of amber suppression to study the role of Tyr M210 in electron transfer in R. sphaeroides photosynthetic reaction centers

, Authors: Khoi Tran, Kaitlyn Faries, Nikki Magdaong, Irimpan Mathews, Jared Weaver, Jacob Kirsh, Dewey Holten, Christine Kirmaier, Steven Boxer
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-sc7gr
 
Category: Energy
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Working Paper
, Title:

Thermodynamic Optimization of Single-Atom Catalysts for Enhanced Oxygen Evolution Reaction: A First-Principles and Entropy-Based Study

, Authors: Chidi Daniel Chukwu
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-6thzh
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Mapping Polyamine Interactions in Live Cells Through Photoaffinity Labeling

, Authors: Maciej Zakrzewski, Benjamin Cocom, Moh Egy Rahman Firdaus, Marcin Kałek, Karolina Szczepanowska, Piotr Gerlach, Remigiusz Adam Serwa
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-p1b3r-v2
 
Category: Physical Chemistry
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Working Paper
, Title:

On the physical origins of reduced ionic conductivity in nanoconfined electrolytes

, Authors: Kara D Fong, Clare P Grey, Angelos Michaelides
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-3p7hg
 
Category: Organic Chemistry
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Working Paper
, Title:

Hetero[3.1.1]propellanes

, Authors: Rebecca Revie, Ayan Dasgupta, Yasmine Biddick, Kirsten Christensen, Russell Smith, Edward Anderson
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-tnx0l
 
Category: Physical Chemistry
,
Working Paper
, Title:

Electrosynthesis of Carbon Nitride Quantum Dots and exploring its electrocatalytic activity for Oxygen Reduction Reaction

, Authors: Prayash Mallick, Bikash Ranjan Isaac, Subbiah Alwarappan, Vijayamohanan K. Pillai
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-tt1ch
 
Category: Materials Science
,
Working Paper
, Title:

Understanding thermal transport in polymer semiconductors via two-channel mechanism

, Authors: Chunlin Xu, Dongyang Wang, Zhaodong Zhu, Svemir Rudić, Sihai Yang, Chong-an Di, Dong Wang
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-x0dzz
 
Category: Physical Chemistry
,
Working Paper
, Title:

Effects of Lipid Headgroups on the Mechanical Properties and In Vitro Cellular Internalization of Liposomes

, Authors: Jiaming Xu, Stephen Adepoju, Simran Pandey, Jimena Pérez Tetuán, Mary Williams, Rudolf Abdelmessih, Debra Auguste, Francisco Hung
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-q7dcv
 
Category: Organic Chemistry
,
Working Paper
, Title:

3-Oxabicyclo[3.1.1]heptanes as Isosteres of meta-Substituted Benzene Rings

, Authors: Jennifer Morvan, Evelien Renders, Peter JJA Buijnsters, Pavel Ryabchuk
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-k8zj9
 
Category: Organic Chemistry
,
Working Paper
, Title:

Radical borylation of aryl sulfones with 1,3-dimethylimidazol-2-ylidene borane leading to aryl boranes

, Authors: Ryo Komatsu, Tsubasa Morioka, Akio Kamimura, Hiroshi Matsubara, Dennis P. Curran, Takuji Kawamoto
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-zbfbj
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photobiocatalytic Enantioselective C(sp3)–H Acylation Enabled by Thiamine-dependent Enzymes via Intermolecular Hydrogen Atom Transfer

, Authors: Yen-Chu Lu, Ronald Adukure, Satyajit Roy, Derek Chien, Matthew McGill, Karl Scheidt, Rudi Fasan
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-wsgjp
 
Category: Organic Chemistry
,
Review
, Title:

New prospects in the inhibition of monoamine oxidase-B (MAO-B) utilizing propargylamine derivatives for the treatment of Alzheimer’s disease: a review

, Authors: Filippos Panteleimon Chatzipieris, Athanasios Kokkalis, Nikitas Georgiou, Errikos Petsas, Ektoras Vasileios Apostolou, Georgios C. Vougioukalakis, Thomas Mavromoustakos
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-n73fc
 
Category: Materials Science
,
Working Paper
, Title:

Discrete Brush Polymers Enable Signal Amplification through Architectural Precision

, Authors: Nduka Ogbonna, Parikshit Guragain, Venkatesh Mayandi, Cyrus J. Sadrinia, Raman Danrad, Seetharama Jois, JIMMY LAWRENCE
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-g62vk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

On-line OCHEM Multi Task Model for Solubility and Lipophilicity Prediction of Platinum Complexes

, Authors: Nesma Mousa, Hristo P. Varbanov, Vidya Kaipanchery, Elisabetta Gabano, Mauro Ravera, Andrey A. Toropov, Larisa Charochkina, Filipe Menezes, Guillaume Godin, Igor V. Tetko
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-9gt3g
 
Category: Catalysis
,
Working Paper
, Title:

A perspective on the reaction mechanisms of CO2 electrolysis

, Authors: Brian Seger, Georg Kastlunger, Alexander Bagger, Soren Scott
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-x4dt6
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Esculin as a Novel Inhibitor of CCR1: Insights into Its Potential Role in Modulating Immune Responses

, Authors: Shivangi Agrawal, Ekta Pathak, Rajeev Mishra
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-dhtsr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Hydrogen Tunneling and Conformational Motions in Nonadiabatic Proton-Coupled Electron Transfer between Interfacial Tyrosines in Ribonucleotide Reductase

, Authors: Jiayun Zhong, Qiwen Zhu, Alexander Soudackov, Sharon Hammes-Schiffer
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-6zxh1
 
Category: Materials Science
,
Working Paper
, Title:

A Conversational Large-Language-Model AI Agent for Synthesis of Metal-Organic Frameworks for Efficient Hydrogenation of Dicyclopentadiene

, Authors: Jing Lin, Danfeng Zhao, Shaopeng Lu, Rushuo Li, Xinmeng Xu, Zhaokun Wang, Wenqin Li, Yujing Ji, Hongyi Gao, Lei Shi, Ge Wang
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-7kds2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Desymmetrization-Based Enantiodivergent Total Syntheses of Cycloaurenones and Dysiherbols

, Authors: Hai-Hua Lu, Yu-Hao Huang, Qing-Xiu Gu, Qing-Cen Chao, Han-Zhi Xiao
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-ccd2m
 
Category: Energy
,
Working Paper
, Title:

Physics-assisted machine learning for slurry drying simulation in manufacturing process of battery electrodes: A hybrid time-dependent VGG16-DEM model

, Authors: Diego Eduardo Galvez-Aranda, Francisco Fernandez, Alejandro A. Franco
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-w4h5s-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Energy-Activated and Diversifiable Aryne Precursors from Carboxylic Acids

, Authors: Chris Seong, Sallu Kargbo, Chia-Ling Yu, Daniel Gibney, Jan-Niklas Boyn, Courtney Roberts
Version undefined posted 31 December 2024
Posted
Dec 31, 2024
10.26434/chemrxiv-2024-t6pcq
 
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