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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:

The BEST-HMBC-HMQC experiment for pairing geminal methyl groups in Valine and Leucine side-chains.

, Authors: Ana Paula Aguilar Alva, Lucas Siemons, Ulric le Paige, Coline Wiame, Florence Cordier, Nicolas Wolff, Guillaume Bouvignies, Philippe Pelupessy, Fabien Ferrage
Version undefined posted 03 December 2024
Posted
Dec 03, 2024
10.26434/chemrxiv-2024-pcznw
 
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: Analytical Chemistry
,
Working Paper
, Title:

High-Throughput Solid Phase Extraction for Targeted and Non-Targeted Exposomics

, Authors: Yunyun Gu, Max Lennart Feuerstein, Benedikt Warth
Version undefined posted 03 December 2024
Posted
Dec 03, 2024
10.26434/chemrxiv-2024-2gsrn-v2
 
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: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Going nuclear: Improved antisense oligonucleotide activity through conjugation with a nuclear importer

, Authors: Disha Kashyap, Thomas Milne, Michael Booth
Version undefined posted 04 December 2024
Posted
Dec 04, 2024
10.26434/chemrxiv-2024-p6q7p
 
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: Catalysis
,
Working Paper
, Title:

Single atom alloys 2.0: Exploiting undercoordination for stronger dissociative CH4 chemisorption

, Authors: Debtanu Maiti, Michael Harold, Lars Grabow
Version undefined posted 04 December 2024
Posted
Dec 04, 2024
10.26434/chemrxiv-2024-vhmz3
 
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: Catalysis
,
Working Paper
, Title:

Zirconium Fluoride-Supported High-Entropy Fluoride: A Catalyst for Enhanced Oxygen Evolution Reaction

, Authors: Christian Heinekamp, Arkendu Roy, Stephanos Karafiludis, Sourabh Kumar, Ana Guilherme Buzanich, Tomasz M. Stawski, Aistė Miliūtė, Marcus von der Au, Mike Ahrens, Thomas Braun, Franziska Emmerling
Version undefined posted 05 December 2024
Posted
Dec 05, 2024
10.26434/chemrxiv-2024-4f99b
 
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: Organic Chemistry
,
Working Paper
, Title:

Thiyl Chemistry: Cysteine-Catalyzed Maleate Isomerization via Nucleophilic Addition versus Aqueous Thiyl Radical Processes

, Authors: Satoru Kosaka, Kentaro Kurebayashi, Naoki Yamato, Hiroshi Tanaka, Naoki Haruta, Masanori Yamamoto
Version undefined posted 05 December 2024
Posted
Dec 05, 2024
10.26434/chemrxiv-2024-9c8sr
 
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: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Neural Mulliken Analysis: Molecular Graphs from Density Matrices for QSPR on Raw Quantum-Chemical Data

, Authors: Oleg Gromov
Version undefined posted 06 December 2024
Posted
Dec 06, 2024
10.26434/chemrxiv-2024-k2k3l
 
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: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Light-Activatable Photochemically Targeting Chimeras (PHOTACs) Enable the Optical Control of Targeted Protein Degradation of HDAC6

, Authors: Silas Wurnig, Maria Hanl, Thomas Geiger, Shiyang Zhai, Ina Dressel, Dominika Pieńkowska, Radosław Nowak, Finn Kristian Hansen
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-cs18b
 
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: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Chat-Microreactor: A Large-Language-Model-Based Assistant for Designing Continuous Flow Systems

, Authors: Yongqi Pan, Qinfan Xiao, Fangyu Zhao, Zhenhao Li, Jianyang Liu, Shafqat Ullah, Kang Hui Lim, Tianyi Huang, Zhiyuan Yu, Claudia Li, Dingyan Zhang, Qiangqiang Xue, Qiang Chen, Sibudjing Kawi, Yujun Wang, Guangsheng Luo
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-52g9l
 
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: Theoretical and Computational Chemistry
,
Working Paper
, Title:

MoleCol.py: A Framework to Simulate Molecular Collisions

, Authors: Ömer Özyıldırım
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-n31lx-v2
 
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: Materials Chemistry
,
Working Paper
, Title:

Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models

, Authors: Seongmin Kim, Joshua Schrier, Yousung Jung
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-ltncz-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: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Role of Counterion Size in Defining Star-Shaped Polyelectrolytes Thermodynamics, Conformations, and Ion Dynamics

, Authors: Andrea Tagliabue, Massimo Mella
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-mf7f8
 
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:

Resolution of selectivity steps of CO reduction reaction on copper by quantum Monte Carlo

, Authors: Roman Fanta, Michal Bajdich
Version undefined posted 09 December 2024
Posted
Dec 09, 2024
10.26434/chemrxiv-2024-46fll
 
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: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Mapping the Distribution and Affinities of Ligand Interaction Sites on Human Serum Albumin

, Authors: Asuka Orr, Agbo-oma Uwakweh, Xun Li, Ahmad Karanji, Stephen Hoag, Daniel Deredge, Alexander MacKerell
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-xss2j
 
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: Theoretical and Computational Chemistry
,
Review
, Title:

Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding

, Authors: Abylay Katbashev, Marcel Stahn, Thomas Rose, Vahideh Alizadeh, Marvin Friede, Christoph Plett, Pit Steinbach, Sebastian Ehlert
Version undefined posted 10 December 2024
Posted
Dec 10, 2024
10.26434/chemrxiv-2024-pvfs0
 
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: Analytical Chemistry
,
Working Paper
, Title:

A Theoretical Framework for Absolute Quantification in Digital Immunoassays and the Advancements in Droplet-Based Digital Immunoassay Methodologies

, Authors: Liang Guo, Tianjiao Mao, Liang Lu, Yipi Xiao, Fanrong Ai, Jiani Wang, Jing Yao, Xiluan Yan, Huan Li
Version undefined posted 11 December 2024
Posted
Dec 11, 2024
10.26434/chemrxiv-2024-19rj6-v2
 
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