Archive | ChemRxiv | Cambridge Open Engage

10.26434/chemrxiv-2024-6rps5

Posted

Apr 01, 2024

Mason Hamilton, Trina Perrone, Brian Popp

Regioselective Preparation of Hetero-2,3-Diarylpropionic Acids

10.26434/chemrxiv-2024-j68gq

Posted

Apr 01, 2024

Martin Seifrid, Stanley Lo, Dylan G. Choi, Gary Tom, My Linh Le, Kunyu Li, Rahul Sankar, Hoai-Thanh Vuong, Hiba Wakidi, Ahra Yi, Ziyue Zhu, Nora Schopp, Aaron Peng, Benjamin Luginbuhl, Thuc-Quyen Nguyen, Alán Aspuru-Guzik

Beyond Molecular Structure: Critically Assessing Machine Learning for Designing Organic Photovoltaic Materials and Devices

10.26434/chemrxiv-2024-d20px-v2

Posted

Apr 01, 2024

Safrina Dyah Hardiningtyas, Rizqy Inggil Al Haqqy, Nurdiansyah Albarokah, Wahyu Ramadhan, Uju -, Rizfi Fariz Pari, RIe Wakabayashi, Kousuke Moriyama

EXTRACTION OF POLYSACCHARIDE ULVAN FROM GREEN SEAWEED Ulva lactuca VIA HYDRATED DEEP EUTECTIC SOLVENTS

10.26434/chemrxiv-2024-dl0cz

Posted

Apr 01, 2024

Feng Feng, Yuanxun Zhang, Zhenru Chen, Jianyuan Ni, Yuan Feng, Yunchao Xie, Chiqian Zhang

Machine Learning to Access and Ensure Safe Drinking Water Supply: A Systematic Review

10.26434/chemrxiv-2024-cc4jd-v2

Posted

Apr 01, 2024

Xinyan Guo, Yucui Zhang, Baojian Huang, Lei Han

Artificial Enzyme with Organophosphorus Hydrolase-Like Activity-Quenched Aggregation-Induced Emission Effect: Self-Reporting and Specific Assay of Nerve Agents

10.26434/chemrxiv-2024-9z92k

Posted

Apr 01, 2024

Maria Vieira de Brito, François-Xavier Toublet, Margaux Bossuat, Dalila Maria Barbosa Davi, Diana Kelly Almeida, Thiago de Sousa Fonseca, Fátima Miranda Nunes, Marcos Carlos de Mattos, Maëlle Caroff, Sébastien Britton, Stéphanie Ballereau, Valérie Maraval, Maria Conceição Ferreira Oliveira, Yves Génisson, Vania Bernardes-Génisson

Exploring the chemical reactivity of triisopropylsilyl dialkynyl methanol for the synthesis of dialkynylcarbinol-related compounds

10.26434/chemrxiv-2024-30x17

Posted

Apr 01, 2024

Shuan Cheng, Xiao Cui, William Chueh, Shijing Sun

Data science accelerates energy device development

10.26434/chemrxiv-2024-1pz9g-v2

Posted

Apr 01, 2024

Honggen Wang, Yuan Liu, Shuang Lin, Zhengwei Ding, Yin Li, Ya-Jie Tang, Jiang-Hao Xue, Qingjiang Li, Pengfei Li

Pyridine-Boryl Radical-Catalyzed [3π + 2σ] Cycloaddition for the Synthesis of Pyridine Bioisosteres

10.26434/chemrxiv-2024-n3wlw

Posted

Apr 01, 2024

Mitesh Amin, Eric R Koessler, Ovishek Morshed, Farwa Awan, Nicole MB Cogan, Robert Collison, Trevor Tumiel, William Girten, Christopher S Leiter, A. Nickolas Vamivakas, Pengfei Huo, Todd D Krauss

Cavity Controlled Upconversion in CdSe Nanoplatelet Polaritons

10.26434/chemrxiv-2023-4tshv-v2

Posted

Apr 01, 2024

Geok Leng Seah, Edward Corcoran, Adam Usadi, Jonathan McConnachie, Kwan W. Tan

Order–Disorder–Order Mesophase Transitions in Self-Assembled Mesoporous Alumina for Enhanced CO2 Adsorption

10.26434/chemrxiv-2024-08fl5-v2

Posted

Apr 01, 2024

Yanheng XU, Shuqian Ye, Rulin Liu, Ling Shao, Xi Zhu

Spider Matrix: Towards Research Paper Evaluation and Innovation for Everyone

10.26434/chemrxiv-2024-689vs-v4

Posted

Apr 01, 2024

Teslim Olayiwola, Revati Kumar, Jose Romagnoli

Empowering Capacitive Devices: Harnessing Transfer Learning for Enhanced Data-Driven Optimization

10.26434/chemrxiv-2024-0ndj5-v2

Posted

Apr 01, 2024

Luz Mendez, Francis Boadi, Mitchell Kennedy, Surita Bhatia, Nicole Sampson

Glycopolymers Prepared by Alternating Ring-Opening Metathesis Polymerization Provide Access to Distinct, Multivalent Structures for the Probing of Biological Activity

10.26434/chemrxiv-2024-8l2w1

Posted

Apr 01, 2024

Edward Sisco, Meghan G. Appley, Elise M. Pyfrom, Caleb J. Banta-Green, Chelsea L. Shover, Caitlin A. Molina, Ben Biamont, Elizabeth L. Robinson

Beyond Fentanyl Test Strips: Investigating Other Urine Drug Test Strips for Drug Checking Applications

10.26434/chemrxiv-2024-c39kc

Posted

Apr 01, 2024

Jessica Clark, Heather Allen

Interfacial Carbonyl Groups of Propylene Carbonate and Diethyl Sebacate Facilitate the Reversible Binding of Nitrogen Dioxide

10.26434/chemrxiv-2024-8q42m

Posted

Apr 01, 2024

Joshua A Powell, Jazmine Aiya D Marquez, Giles A Johnson, Ray O K Ozdemir, Qingsheng Wang

Extrusion of MOF-Polymer Nanocomposites with High MOF Loadings

10.26434/chemrxiv-2024-vxxkw

Posted

Apr 01, 2024

Aban Mandal, Kuotian Liao, Hareesh Iyer, Junhao Lin, Xinqi Li, Shuai Zhang, Eleftheria Roumeli

Insights into controlling bacterial cellulose nanofiber film properties through balancing thermodynamic interactions and colloidal dynamics

10.26434/chemrxiv-2024-dqvbp

Posted

Apr 01, 2024

José Ferreira, Jeroen Michiels, Marty Herregraven, Peter A. Korevaar

Myelin surfactant assemblies shaping the electrodeposition of copper dendrites.

10.26434/chemrxiv-2024-qhmqn

Posted

Apr 01, 2024

Prajna Bhatt, Yuhan Liu, Mark Isaacs, Robert Palgrave

Correlation Analysis in X-ray Photoemission Spectroscopy

10.26434/chemrxiv-2024-m32rt

Posted

Apr 01, 2024

Bhavnesh Jangid, Matthew R. Hermes, Laura Gagliardi

Core Binding Energy Calculations: A Scalable Approach with Quantum Embedding based EOM-CC Method

10.26434/chemrxiv-2024-x7jwz

Posted

Apr 01, 2024

Nicholaus Prasetya, Salih Okur

Investigation of the Free-Base Zr-Porphyrin MOFs as Humidity Sensors for an Indoor Setting

10.26434/chemrxiv-2024-1jwr7

Posted

Apr 01, 2024

Beliz Sertcan, Jürg Hutter, Anna-Sophia Hehn

Time-Dependent Density Functional Theory Excited-State Forces with the Gaussian and Augmented Plane Wave Method

10.26434/chemrxiv-2024-3qzjg

Posted

Apr 01, 2024

Dustin Kass, Thomas Lohmiller, Sagi Katz, Stefan Mebs, Michael Haumann, Ricardo Garcia-Serres, Holger Dau, Peter Hildebrandt, Kallol Ray

A Bioinspired Non-heme FeIII−(O22−)−CuII Complex with a St = 1 Ground State

10.26434/chemrxiv-2024-67z5l

Posted

Apr 01, 2024

Taame Abraha Berhe, Meng-Che Tsai, Wei-Nien Su, Bin g Joe Hwang

CuPbX3 and AgPbX3 Inorganic Perovskites for Solar cell Applications

10.26434/chemrxiv-2024-x8b26

Posted

Apr 01, 2024

Rouzbeh Tehrani, Astha Upadhyay, Farbod Alimohammadi

Engineering Porosity-Tuned Chitosan Beads: Balancing Porosity, Kinetics, and Mechanical Integrity

10.26434/chemrxiv-2024-k6k5n

Posted

Apr 02, 2024

Kevin Hughes, Kavita Iyer, Robert Bird, Julian Ivanov, Saswata Banerjee, Gilles Georges, Qiongqiong Zhou

Trends in carbon nanotube research and development: A landscape view of emerging applications and materials

10.26434/chemrxiv-2024-j89w5

Posted

Apr 02, 2024

Bertrand Neyhouse, Fikile Brushett

A spreadsheet-based redox flow battery cell cycling model enabled by closed-form approximations

10.26434/chemrxiv-2024-pvskd

Posted

Apr 02, 2024

Yuanrui Zhu, David Allen, Arvind Ravikumar

Geospatial Life Cycle Analysis of Greenhouse Gas Emissions from US Liquefied Natural Gas Supply Chains

10.26434/chemrxiv-2024-9v8dw

Posted

Apr 02, 2024

Edgar Ivan Sanchez Medina, Gabriel Hernandez Morales, Arturo Jimenez-Gutierrez, Victor M. Zavala

Graph Neural Networks for CO2 Solubility Predictions in Deep Eutectic Solvents

10.26434/chemrxiv-2024-w04nm

Posted

Apr 02, 2024

Vladimir Tsvetkov, Bartomeu Mir, Rugiya Alieva, Alexander Arutyunyan, Ilya Oleynikov, Roman Novikov, Elizaveta Boravleva, Polina Kamzeeva, Timofei Zatsepin, Andrey Aralov, Carlos González, Elena Zavyalova

Unveiling the unusual i-motif-derived architecture of a DNA aptamer exhibiting high affinity for influenza A virus

10.26434/chemrxiv-2024-mlsds-v2

Posted

Apr 02, 2024

János Daru, Zsombor Gonda, Zoltán May, Zoltán Novák, Gergely L. Tolnai

Guideline for Elucidating Catalysts

10.26434/chemrxiv-2024-9lb7b

Posted

Apr 02, 2024

Matthew J. Kania, Albert Reyes, Sharon R. Neufeldt

Oxidative Addition of (Hetero)aryl (Pseudo)halides at Palladium(0): Origin and Significance of Divergent Mechanisms

10.26434/chemrxiv-2024-h2s9s-v2

Posted

Apr 02, 2024

Berna Senguler, Sibel Ozilgen, Funda Yildirim

Culinary Cognition: The Interplay Between Visual Sensory Cues, Food Memory, And Food Perception

10.26434/chemrxiv-2024-h5x3d

Posted

Apr 02, 2024

Jiacheng Liu, Marvin Diaz-Segura, A. Scott Manning, Lingyu Yang, Sunil Upadhyay, Jonathan Whitmer, Jennifer Schaefer

Amphiphilic salts as single-component, solvent-free, lithium electrolytes

10.26434/chemrxiv-2022-crzzq-v2

Posted

Apr 02, 2024

Makoto Ouchi, Tsuyoshi Nishikawa, Tomoaki Kanazawa

Radical Polymerization of Vinyl Boronate Involving Backbiting Chain Transfer and Post-Polymerization Oxidation Affording Branched Poly(vinyl alcohol)s

10.26434/chemrxiv-2024-5cxxm

Posted

Apr 02, 2024

Zheng-Xin Zhou, Yue-Liu-Ting Fu, Yuan-Heng Li, Bin-Jun Zhang, Yu-Qing Xiao, Yu-Jie Li, Li-Yan Chen, Li Rao, Ying Tan, Liang-Qiu Lu, Wen-Jing Xiao

Modular synthesis of planar-chiral cycloalkenes via trans-retentive trapping of π-allyl-Pd dipoles

10.26434/chemrxiv-2024-gx53h

Posted

Apr 02, 2024

Masatoshi Tada, Yuta Kaizuka, Kento Kannaka, Hiroyuki Suzuki, Taiki Joho, Kazuhiro Takahashi, Tomoya Uehara, Hiroshi Tanaka

Resin-assisted synthesis of a neopentyl 211At-labeled activated ester possessing a triazole spacer and its application to the synthesis of in vivo stable 211At-labeled antibodies.

10.26434/chemrxiv-2024-2j88z

Posted

Apr 02, 2024

Abir Das, Subramani Kumaran, Harihara Subramanian Ravi Sankar, J. Richard Premkumar, basker sundararaju

A Dual Cobalt-Photoredox Catalytic Approach for Asymmetric Dearomatization of Indoles with Aryl Amides via C-H Activation

10.26434/chemrxiv-2024-dxz34

Posted

Apr 02, 2024

Takamasa Suzuki, Dian Ma, Nobuaki Yasuo, Masakazu Sekijima

Mothra: Multi-objective de novo Molecular Generation using Monte Carlo Tree Search

10.26434/chemrxiv-2024-4719t

Posted

Apr 02, 2024

Hossein Madi, Tilman Schildhauer, EMANUELE MOIOLI

Comprehensive Analysis of Renewable Energy Integration in Decarbonised Mobility: Leveraging Power-to-X Storage with Biogenic CO2 Sources

10.26434/chemrxiv-2024-7j7s7

Posted

Apr 02, 2024

Fabian Hink, Julen Aduriz-Arrizabalaga, Xabier Lopez, Hiroaki Suga, David De Sancho, Joseph Matthew Rogers

Mixed stereochemistry macrocycle acts as a helix-stabilizing peptide N-cap

10.26434/chemrxiv-2024-nkfv0

Posted

Apr 02, 2024

Scott Kaiser, Zhi Yue, Yuxing Peng, Trung Nguyen, Sijia Chen, Da Teng, Gregory Voth

Molecular dynamics simulation of complex reactivity with the Rapid Approach for Proton Transport and Other Reactions (RAPTOR) soft- ware package

10.26434/chemrxiv-2024-x6031

Posted

Apr 02, 2024

Zeyu Zhang, Yuliang Shi, Farnaz A. Shakib

Machine Learning Prediction of Thermodynamic Stability and Electronic Properties of 2D Layered Conductive Metal-Organic Frameworks

10.26434/chemrxiv-2024-0mkw8

Posted

Apr 02, 2024

Carlos Neri-Cruz, Lan Chang, Franciane Teixeira, Shoghik Hakobyan, Philipp Gutfreund, Mario Campana, Ali Zarbakhsh, Julien Gautrot

The Formation and Architecture of Surface-Initiated Polymer Brush Gene Delivery Complexes

10.26434/chemrxiv-2024-1bpwh

Posted

Apr 02, 2024

Optimizing Force Fields with Experimental Data Using Ensemble Reweighting and Potential Contrasting

Xinqiang Ding

10.26434/chemrxiv-2024-lvlwb

Posted

Apr 02, 2024

Sarah Rutan, Trevor Kempen, Tina Dahlseid, Zachary Kruger, Bob Pirok, Jonathan Shackman, Yiyang Zhou, Qinggang Wang, Dwight Stoll

Improved hydrophobic subtraction model of reversed-phase liquid chromatography selectivity based on a large dataset with a focus on isomer selectivity

10.26434/chemrxiv-2024-mt2fp

Posted

Apr 02, 2024

Yao Luo, Zhenhua Su, Wenhan Chen, Xiaoqi Shi, Jie Luo, Zhong Chen, Yanqin Lin

JTF-Net: A joint time-frequency domain deep learning network for accurate reconstruction and reference-free assessment of NMR Spectra

10.26434/chemrxiv-2024-rdv0l

Posted

Apr 02, 2024

Youven Benseghir, Min Ying Tsang, Flora Schöfbeck, Daniel Hetey, Michael Reithofer, Hidetsugu Shiozawa, Jia Min Chin

Electric-field Assisted Spatioselective Deposition of MIL-101(Cr)PEDOT to Enhance Electrical Conductivity and Humidity Sensing Performance

10.26434/chemrxiv-2024-q2308

Posted

Apr 02, 2024

Avishek Guin, Shiksha Deswal, Akkattu Biju

Lewis acid-catalyzed diastereoselective ene reaction of thioindolinones with bicyclobutanes

10.26434/chemrxiv-2024-gf80l

Posted

Apr 02, 2024

Mathew Gideon, Yusuf Muazu, Adamu Danladi Wasanmaza

Plastic Peril: Unveiling the Impact of Lightweight Poly Bags on Nigeria's Vital Sectors - A Call to Safeguard Health, Agriculture, Transport, Tourism, and Recreation

10.26434/chemrxiv-2024-5h5wh

Posted

Apr 02, 2024

Demi D. Snabilié, Bas de Bruin, Rens Ham, Joost N. H. Reek

Light Induced Cobalt(III) Carbene Radical Formation from Dime-thyl Malonate as Carbene Precursor

10.26434/chemrxiv-2024-wtv9l

Posted

Apr 03, 2024

Fatima Iqbal, Astha Upadhyay, Rouzbeh Tehrani, Lewis Rowles

Pathways for Sustainable Adoption of Chitosan-Based Beads in Water Treatment

10.26434/chemrxiv-2024-rzt4c

Posted

Apr 03, 2024

Kilian Frank, Nina A. Henke, Carola Lampe, Tizian Lorenzen, Benjamin März, Xiao Sun, Sylvio Haas, Olof Gutowski, Ann-Christin Dippel, Veronika Mayer, Knut Müller-Caspary, Alexander S. Urban, Bert Nickel

Antisolvent controls the shape and size of anisotropic lead halide perovskite nanocrystals

10.26434/chemrxiv-2024-psrh2

Posted

Apr 03, 2024

Chao Xu, Emily Mazeau, Richard West

Implementing the Blowers-Masel Approximation to Scale Activation Energy Based on Reaction Enthalpy in Mean-field Micro-kinetic Modeling for Catalytic Methane Partial Oxidation

10.26434/chemrxiv-2023-3h9qq-v2

Posted

Apr 03, 2024

Emily Mikeska, Richard Wilson, Asmita Sen, Jochen Autschbach, James Blakemore

Preparation of Neptunyl and Plutonyl Acetates to Access Non-Aqueous Transuranium Coordination Chemistry

10.26434/chemrxiv-2024-kqthl-v2

Posted

Apr 03, 2024

Molecular Glues & Bifunctional Compounds: Therapeutic Modalities Based on Induced Proximity

Stuart Schreiber

10.26434/chemrxiv-2024-q1n61-v2

Posted

Apr 03, 2024

suraj Manikandan, Jens Andreasen

Electronically Tunable Non-Fullerene Acceptor Based Ka-Band Phase Shifter

10.26434/chemrxiv-2024-twml7-v2

Posted

Apr 03, 2024

Jordy Schifferstein, Andrius Bernatavicius, Antonius P.A. Janssen

Docking-informed machine learning for kinome wide affinity prediction

10.26434/chemrxiv-2024-46rxl

Posted

Apr 03, 2024

David Harding-Larsen, Jonathan Funk, Niklas Gesmar Madsen, Hani Gharabli, Carlos G. Acevedo-Rocha, Stanislav Mazurenko, Ditte Hededam Welner

Protein Representations: Encoding Biological Information for Machine Learning in Biocatalysis

10.26434/chemrxiv-2024-7hwf7

Posted

Apr 03, 2024

Martin Wilken, Arbresha Muriqi, Annika Krusenbaum, Michael Nolan, Anjana Devi

Synthesis, Structure, Thermal Properties and Reactivity Studies on Manganese Amidinates and ß-Ketoiminates Supported by DFT: Potential Precursors for Vapor Deposition of Mn-Based Thin Films

10.26434/chemrxiv-2024-rhv09

Posted

Apr 03, 2024

Sergio Pablo-García, Raúl Pérez-Soto, Albert Sabadell-Rendón, Diego Garay-Ruiz, Vladyslav Nosylevskyi, Nuria López

rNets: A standalone package to visualize reaction networks.

10.26434/chemrxiv-2024-l7gf5

Posted

Apr 03, 2024

Frank Glorius, Chetan Chintawar, Ranjini Laskar, Debanjan Rana, Felix Schäfer, Nele van Wyngaerden, Subhabrata Dutta, Constantin Daniliuc

Photoredox-Catalyzed Amidyl Radical Insertion to Bicyclo[1.1.0]butanes

10.26434/chemrxiv-2024-4s0f9

Posted

Apr 03, 2024

Photoelectric properties of composite materials based on ultrathin porphyrin-based 2D lanthanide MOF nanosheets grown on TiO2 nanowire arrays through epitaxial growth

BING Wang, Yuqing Zhang

10.26434/chemrxiv-2024-dv2jf

Posted

Apr 03, 2024

Zenghui Ye, Weiyuan Ma, Xi Zhang, Huaqing Liu, Fengzhi Zhang

Electrochemically driven Nickel-Catalyzed Enantioselective Reductive Conjugate (Hetero)Arylation of Enones

10.26434/chemrxiv-2024-zb3sh

Posted

Apr 03, 2024

Jiaqian Xie, Louise Male, Alan Jones

A modified all-in-one DMSO-activating and base releasing reagent for the Parikh-Doering-type benzylic oxidation reaction

10.26434/chemrxiv-2024-sscbn

Posted

Apr 03, 2024

Qingdong Zhu, Yuwei Zhang, Fei Xia

Effective Volume Correction for Lennard-Jones Static Potential Matching on Coarse-Graining Small Molecules

10.26434/chemrxiv-2024-gcmnn

Posted

Apr 03, 2024

Kathleen Fuchs, Nils Oberhof, Gabriel Sauter, Audrey Pollien, Kerstin Brödner, Frank Rominger, Jan Freudenberg, Andreas Dreuw, Petra Tegeder, Uwe H. F. Bunz

Azaacene Diradicals Based on Non-Kekulé Meta- Quinodimethane

10.26434/chemrxiv-2024-77p4z

Posted

Apr 03, 2024

Xiao-Wen Han, Guo-Ling Zhang, Pu Chen, Jing Zhang, Guo-gang Shan, Chunxuan Qi, Ben Zhong Tang, Hai-Tao Feng

Self-Reporting Hypoxia-Responsive Supramolecular Phototheranostic Nanomaterials Based on AIEgen and Azocalixarene

10.26434/chemrxiv-2024-913gq

Posted

Apr 03, 2024

Domenic Pace, Reece Crocker, William Kendrick, Bolong Zhang, Wallace Wong, Binh Khanh Mai, Timothy Schmidt, Thanh Vinh Nguyen

Development of a Novel Solid State Organic Fluorophore: Excited-State Aromatization-Induced Structural Planarization

10.26434/chemrxiv-2023-s9l13-v2

Posted

Apr 03, 2024

Andrew Goetz, Joy Cagmat, Maigan Brusko, Todd Brusko, Anna Rushin, Matthew Meritt, Timothy Garrett, Laurence Morel, Purushottam Dixit

A global view of T cell metabolism in Systemic Lupus Erythematosus

10.26434/chemrxiv-2024-00hdq-v3

Posted

Apr 04, 2024

Ziwen Zhai, György Hantal, Arsha Cherian, Alexander Bergen, Junyu Chu, Christian R. Wick, Karsten Meyer, Ana-Suncana Smith, Thomas M. Koller

Influence of Molecular Hydrogen on Bulk and Interfacial Properties of Three Imidazolium-Based Ionic Liquids by Experiments and Molecular Dynamics Simulations

10.26434/chemrxiv-2024-fbs38

Posted

Apr 04, 2024

Sai Hu, Yuming Pan, Dongshun Ni, Li Deng

Facile Access to Bicyclo[2.1.1]hexanes by Formal Cycloaddition be-tween Silyl Enol Ethers and Bicyclo[1.1.0]butanes with Lewis acids

10.26434/chemrxiv-2024-486kr

Posted

Apr 04, 2024

Rakan Saeb, Bryan Boulenger, Josep Cornella

“Naked Nickel”-Catalyzed Amination of Heteroaryl Bromides

10.26434/chemrxiv-2024-znfw5

Posted

Apr 04, 2024

Mathew Gideon, Usman Muazu, Abakeyah James Mamman, Emmanuel Kambai Duniya

Assessing Heavy Metal Contamination in Singed Goat Meat: Insights from Hot Water and Scrap Car Tire Singeing on Public Health and Environmental Safety

10.26434/chemrxiv-2024-xmp0d

Posted

Apr 04, 2024

Koichi Handa, Saki Yoshimura, Michiharu Kageyama, Takeshi Iijima

Development of Novel Methods for QSAR Modeling by Machine Learning Repeatedly: A Case Study on Drug Distribution to Each Tissue

10.26434/chemrxiv-2023-qsrxp-v2

Posted

Apr 04, 2024

Raphael Kim, Lebogang Kgoadi, Jacob Hayes, Derek Rainboth, Catherine Mudd, Glenn Yap, Donald Watson

Nickel-Catalyzed Atroposelective Cross-Electrophile Coupling of Aryl Halides: A General and Practical Route to Diverse MOP-type Ligands

10.26434/chemrxiv-2024-n6zhx

Posted

Apr 04, 2024

Julius Gemen, Bastian Stövesand, Frank Glorius, Bart Jan Ravoo

Surface Tension Manipulation with Visible Light through Sensitized Disequilibration of Photoswitchable Amphiphiles

10.26434/chemrxiv-2024-8twph

Posted

Apr 04, 2024

María Martín, Rafael Martín Romero, Chiara Portolani, Mariola Tortosa

Csp3-Csp2 Coupling of Isonitriles and (Hetero)arenes through a Photoredox-Catalyzed Double Decyanation Process

10.26434/chemrxiv-2024-70psv

Posted

Apr 04, 2024

Patrick Kelly, Nikki Keramati, Kate Kaplin, Tessa Lynch-Colameta, James Phelan, Mark Levin

Redox-Tunable Ring Expansion Enabled By A Single-Component Electrophilic Nitrogen Atom Synthon

10.26434/chemrxiv-2024-8rq8l

Posted

Apr 04, 2024

Etinosa Osaro, Yamil Colón

Optimizing the Prediction of Adsorption in Metal-Organic Frameworks Leveraging Q-Learning

10.26434/chemrxiv-2024-3chlm

Posted

Apr 04, 2024

Ricardo Tieghi, Marielle Rath, Jose Moreira-Filho, James Wellnitz, Holli-Joi Martin, Kathleen Gates, Helena Hogberg-Durdock, Nicole Kleinstreuer, Alexander Tropsha, Eugene Muratov

PregPred: an In-Silico Alternative to Animal Testing for Predicting Developmental Toxicity Potential

10.26434/chemrxiv-2024-b0m7w

Posted

Apr 04, 2024

Bjoern F. Hill, Jennifer M. Mohr, Isabelle K. Sandvoss, Juliana Gretz, Phillip Galonska, Lena Schnitzler, Luise Erpenbeck, Sebastian Kruss

Ratiometric Near Infrared Fluorescence Imaging of Dopamine with 1D and 2D nanomaterials

10.26434/chemrxiv-2024-prlhb-v2

Posted

Apr 04, 2024

Lisa A. Schröder, Harry L. Anderson, Igor Rončević

Evaluating the Interactions Between Vibrational Modes and Electronic Transitions Using Frontier Orbital Derivatives

10.26434/chemrxiv-2024-26xtf-v2

Posted

Apr 04, 2024

Yoshifumi Amamoto, Ken Kojio, Atsushi Takahara, Yuichi Masubuchi, Mariko Ito, Takaaki Ohnishi

Complex network analysis of completely extended chains in rubber elasticity

10.26434/chemrxiv-2024-sb2q2

Posted

Apr 04, 2024

Masato Fukumitsu, Tomoya Fukui, Yoshiaki Shoji, Takashi Kajitani, Ramsha Khan, Nikolai Tkachenko, Hayato Sakai, Taku Hasobe, Takanori Fukushima

Supramolecular-scaffold-directed two-dimensional assembly of pentacene into a configuration to facilitate singlet fission

10.26434/chemrxiv-2024-x9rjg-v2

Posted

Apr 04, 2024

Hannah Fejzic, Ritesh Kumar, Reginaldo Gomes, Lilin He, Theodore Houser, Jaemin Kim, Nora Molten, Chibueze Amanchukwu

Water clustering modulates activity and enables hydrogenated product formation during carbon monoxide electroreduction in aprotic media

10.26434/chemrxiv-2024-pq2kg

Posted

Apr 04, 2024

Qi Cui, Pan Zhang, Bing-Wen Li, Yi Jin, Qianwei Zhang, Hong-Xi Bai, Zhi-Xiang Yu

Rhodium-Catalyzed [5 + 1 + 2] Cycloaddition of Yne-3-Acyloxy-1,4-Enynes (YACEs) and Carbon Monoxide: Reaction Development and Mechanism

10.26434/chemrxiv-2024-rhl1f

Posted

Apr 04, 2024

Hilda Sandström, Fernando Izquierdo-Ruiz, Marco Cappelletti, Rana Dogan, Siddhant Sharma, Clara Bailey, Martin Rahm

A Thermodynamic Landscape of Hydrogen Cyanide-Derived Molecules and Polymers

10.26434/chemrxiv-2024-ln735

Posted

Apr 04, 2024

Lucia Anghileri, Haralds Baunis, Aleksander R. Bena, Christos Giannoudis, John H. Burke, Susanne Reischauer, Christoph Merschjann, Rachel F. Wallik, Gianluca Simionato, Sergey Kovalenko, Luca Dell’Amico, Renske M. van der Veen, Bartholomäus Pieber

A photoactive nickel complex provides evidence for a general Ni(I)/Ni(III) paradigm in cross-coupling catalysis

10.26434/chemrxiv-2024-896n0

Posted

Apr 04, 2024

Subir Paul, Kousik Gayen, Pau Gil Cantavella, Beatriu Escuder, Nishant Singh

Complex Pathways Drive Pluripotent Fmoc-Leucine Self-assemblies

10.26434/chemrxiv-2024-l2lt7-v2

Posted

Apr 04, 2024

Shuo Qian, Gergely Nagy, Piotr Zolnierczuk, Eugene Mamontov, Robert Standaert

Non-Stereotypical Distribution and Effect of Ergosterol in Lipid Membranes

10.26434/chemrxiv-2023-rhx7h-v2

Posted

Apr 04, 2024

Shihui Feng, Sarmad Naim Katea, Markus Ek, Gunnar Westin, Cheuk-Wai Tai

Atomistic structure investigation of Eu–doped ZnO nano-sponges

10.26434/chemrxiv-2024-dmpvq

Posted

Apr 05, 2024

Mikael Valter-Lithander, Minttu Kauppinen, David Degerman, Gabriel Rodrigues, Henrik Grönbeck, Lars G.M. Pettersson

Microkinetic Model Fitted with a Genetic Algorithm to Experimental XPS Coverages at High Pressure – CO hydrogenation on Rh(111)

10.26434/chemrxiv-2024-5c9p3

Posted

Apr 05, 2024

Theoretical Insights into the Reduction of Azurin Metal Site with Unnatural Amino Acid Substitutions

Yang Wei, Pengfei Li

10.26434/chemrxiv-2023-qpmzd-v2

Posted

Apr 05, 2024

Tushar Singha, Nakul Abhay Bapat, Subrat Kumar Mishra, Durga Prasad Hari

Photoredox Catalyzed Strain-Release Driven Synthesis of Functionalized Spirocyclobutyl Oxindoles

10.26434/chemrxiv-2024-9ggdm-v2

Posted

Apr 05, 2024

Shubham Chatterjee, Jorge Nochebuena, G. Andrés Cisneros

Impact of an Ionic Liquid Solution on Horseradish Peroxidase Activity

10.26434/chemrxiv-2024-ngcmn-v3

Posted

Apr 05, 2024

On the thermodynamic feasibility of acid-base equilibria

Gayan Senavirathne

10.26434/chemrxiv-2024-ms4fs-v2

Posted

Apr 05, 2024

Katharina Ziegler, Yorick Post, André Gröschel, Bart Jan Ravoo

Unravelling competitive interactions between polymer side chains and end groups with β-cyclodextrin

10.26434/chemrxiv-2024-t72cl

Posted

Apr 05, 2024

Evgeny Nimerovsky, Spyridon Kosteletos, Sascha Lange, Stefan Becker, Adam Lange, Loren B. Andreas

Homonuclear Simplified Preservation of Equivalent Pathways Spectroscopy

10.26434/chemrxiv-2024-j1jwp

Posted

Apr 05, 2024

Florian Gaulhofer, Henning Becker, Alexander Peschl, Dirk Ziegenbalg

Modelling the Impact of Mass Transport in a Miniplant Photoreactor

10.26434/chemrxiv-2024-qcqx2

Posted

Apr 05, 2024

Gregory R. Alvey, Andrey Shatskiy, Elena V. Stepanova, Lucas Kusch, Moritz Schepp, Till Kalkuhl, Marco Bormetti, Chang Ho Lee, Ludwig Wåhlin, Markus D. Kärkäs

Exploiting Photoredox Catalysis for Rapid Access to Unnatural α-Amino Acids through α-Amino C–H Bond Activation

10.26434/chemrxiv-2024-9fdqn

Posted

Apr 05, 2024

Yuan Chen, Simon Sandhofer, Bryan Wong

SHORYUKEN: An Open-Source Software Package for Calculating Nonlocal Exchange Interactions in Nanowires

10.26434/chemrxiv-2024-wsh6p

Posted

Apr 05, 2024

How domain segregation in ionic liquids stabilizes nanoparticles and establish long-range ordering – a computational study

Kalil Bernardino

10.26434/chemrxiv-2024-9mf09

Posted

Apr 05, 2024

Jun-Rong Zhang, Sheng-Yu Wang, Weijie Hua

On the Core Hole Effect to Valence Excitations: Tracking and Visualizing the Same Excitation in XPS Shake-Up and UV-Absorption Spectra

10.26434/chemrxiv-2024-l7qqv

Posted

Apr 05, 2024

Computationally predicting the performance of gas sensor arrays for anomaly detection

Paul Morris, Cory Simon

10.26434/chemrxiv-2024-rc6b7

Posted

Apr 05, 2024

Jiawei Wu, Yulan Han, Menglei Jia, Jiayan Xu, Peijun Hu

Identifying the Active Site on ZnxCryOz for HC-O Bond Cleavage in Syn-gas Conversion

10.26434/chemrxiv-2024-chrkx

Posted

Apr 05, 2024

Lucas F. Voges, Nils Horn, Giovanni Ciotti, Stephan Seifert

Differentiation of species and provenance of palm leaf manuscripts using Fourier-Transform infrared spectrocopy and chemometrics

10.26434/chemrxiv-2024-c7tn9

Posted

Apr 05, 2024

Shogo Takasuka, Sho Ito, Shunto Oikawa, Yosuke Harashima, Tomoaki Takayama, Aniruddha Nag, Araki Wakiuchi, Tsuyoshi Ando, Tetsunori Sugawara, Miho Hatanaka, Tomoyuki Miyao, Takamitsu Matsubara, Yu-ya Ohnishi, Hiroharu Ajiro, Mikiya Fujii

Bayesian optimization of radical polymerization reactions in a flow synthesis system

10.26434/chemrxiv-2024-9n229-v2

Posted

Apr 05, 2024

Patrick Ndouka ndouka, Stephane Kenmoe, Jacques Richard Mache, Elie Acayanka, Dick Hartmann Douma, Ralph Gebauer, Patrick Kouotou Mountapmbeme

Low-Temperature Catalytic Methane Deep Oxidation over Sol-gel derived Mesoporous Hausmannite (Mn3O4) Spherical Particles

10.26434/chemrxiv-2024-p49p5-v2

Posted

Apr 05, 2024

Tomoyuki Hamachi, Nobuhiro Yanai

Recent Developments in Materials and Applications of Triplet Dynamic Nuclear Polarization

10.26434/chemrxiv-2024-1t8rk

Posted

Apr 05, 2024

Si Liu, Luca D'Amario, Subhasis Shit, Stefan Mebs, Holger Dau

Origin of potential and pH dependence of electrocatalytic rates

10.26434/chemrxiv-2024-wkgpt

Posted

Apr 05, 2024

Georg Schnell, Julia Piehl, Torge Hartig, Niklas Dubhorn, Ainura Aliyeva, Armin Springer, Thomas Strunskus, Franz Faupel, Stefan Schröder, Hermann Seitz

PFAS-free Superhydrophobic Surfaces using Femtosecond Laser Processing and Hot-Filament Chemical Vapor Deposition

10.26434/chemrxiv-2024-z0kbc

Posted

Apr 05, 2024

Shruti Ghadge, Aditya Marathe, Ravindra Adivarekar, Sandeep More

Woolitmus: An Approach to Minimize E-waste using Wool-Based Wearable Sensor for Sweat pH Detection

10.26434/chemrxiv-2024-ltkxm-v2

Posted

Apr 05, 2024

Riccardo Mobili, Giovanni Preda, Daniele Dondi, Enrico Monzani, Dhanalakshmi Vadivel, Chiara Massera, Dario Pasini, Valeria Amendola

Triptycene-based diiron(II) mesocate: spin-crossover in solution

10.26434/chemrxiv-2024-bqd0k

Posted

Apr 05, 2024

Elodie Harbourne, Helena Barker, Quentin Guéroult, John Cattermull, Liam Nagle-Cocco, Nikolaj Roth, John Evans, David Keen, Andrew Goodwin

Local structure and dynamics in MPt(CN)6 Prussian blue analogues

10.26434/chemrxiv-2024-s0s5d

Posted

Apr 08, 2024

Zhihao Yang, Xuan Liu, Tianyuan Zhang, Hirofumi Maekawa, Xin-Qi Hao, Mao-Ping Song

Site-Selective Electrochemical C–H Silylations of Pyridines Enabled by Temporary Reductive Dearomatization

10.26434/chemrxiv-2024-bgpz1

Posted

Apr 08, 2024

Xiaowei Wang, Saurabh Parab, Bhargav Bhamwala, Ganesh Raghavendran, Bing Han, Shuang Bai, Alex Liu, Weikang Li, Matthew Miyagishima, Shen Wang, Ying Shirley Meng

Design of Non-Depleting Electrolyte Additive to Prolong the Cycle Life of Practical Lithium-Sulfur Batteries

10.26434/chemrxiv-2024-ft9zg

Posted

Apr 08, 2024

Akshayini Muthuperiyanayagam, Devis Di Tommaso

Electrocatalytic CO2 Reduction on Amorphous Cu Surfaces: Unveiling Structure-Activity Relationships

10.26434/chemrxiv-2024-bxqmn-v2

Posted

Apr 08, 2024

Jan Brauer, Rainer Wiechert, Anika Hahn, Till Opatz

Solving A Mystery with Classical and Dual Photoredox Catalysis: Application of Nickel in the Synthesis of Ergot Alkaloids

10.26434/chemrxiv-2024-sss7l-v2

Posted

Apr 08, 2024

Donald Hong, Daniel Falvey

Addition, Elimination, and Rearrangement Reactions of Cyclopropyl-Substituted Nitrenium Ions: A Computational and Experimental Investigation

10.26434/chemrxiv-2024-6c1pj

Posted

Apr 08, 2024

Hanyu Chen, Felicia Fianu, Carmen Moraru, Rong Yang, Yifan Cheng

Orthogonal Nano-Engineering (ONE): Modulating Nanotopography and Surface Chemistry of Aluminum Oxide for Superior Antifouling and Enhanced Chemical Stability

10.26434/chemrxiv-2024-np2ww

Posted

Apr 08, 2024

Dreenan Shea, Reem Karaballi, Samantha Jee, Mita Dasog

Stability and Surface Functionalization of Plasmonic Group 4 Transition Metal Nitrides

10.26434/chemrxiv-2024-58031

Posted

Apr 08, 2024

Ryan Anderson, Rachel Fine, Rachel Rapagnani, Ian Tonks

Ring-Opening Copolymerizations of a CO2-derived δ-Valerolactone with ε-Caprolactone and L-Lactide

10.26434/chemrxiv-2024-s1vmr

Posted

Apr 08, 2024

Alessandro Fracassi, Andrés Seoane, Roberto Brea, Neal Devaraj

An Abiotic Phospholipid Metabolic Network Facilitates Membrane Plasticity in Artificial Cells

10.26434/chemrxiv-2024-x7rkm

Posted

Apr 08, 2024

Noah Dunham, Ritwika Ray, Claire Eberle, Matthew Winston, Justin Newman, Qi Gao, Yang Cao, Rodell Barrientos, Yining Ji, Mikhail Reibarkh, Steven Silverman

Efficient Access to β-Branched Noncanonical Amino Acids via Transaminase-Catalyzed Dynamic Kinetic Resolutions Driven by a Lysine Amine Donor

10.26434/chemrxiv-2024-qm6pl

Posted

Apr 08, 2024

Modern Electrospray Ionization Mass Spectrometry Techniques for the Characterisation of Supramolecules and Coordination Compounds

Niklas Geue

10.26434/chemrxiv-2024-vptmp-v2

Posted

Apr 08, 2024

Huaiguang Li, Mary E. Zick, Teedhat Trisukhon, Matteo Signorile, Xinyu Liu, Helen Eastmond, Shivani Sharma, Tristan Spreng, Jack Taylor, Jamie W. Gittins, Cavan Farrow, S. Alexandra Lim, Valentina Crocellà, Phillip J. Milner, Alexander C. Forse

Capturing Carbon Dioxide from Air with Charged-Sorbents

10.26434/chemrxiv-2023-p4fhz-v2

Posted

Apr 08, 2024

Saurabh Sivakumar, Ambarish Kulkarni

Towards an Ab-initio Description of Adsorbate Surface Dynamics

10.26434/chemrxiv-2024-trc0j

Posted

Apr 08, 2024

Jaber Alshehri, Alan Jones

Approaches to the Sulfation of Small Molecules: Current Progress and Future Directions

10.26434/chemrxiv-2024-26pv5

Posted

Apr 08, 2024

Qianxiang Ai, Fanwang Meng, Jiale Shi, Brenden Pelkie, Connor W. Coley

Extracting Structured Data from Organic Synthesis Procedures Using a Fine-Tuned Large Language Model

10.26434/chemrxiv-2024-979fz

Posted

Apr 08, 2024

Tong Ye Wang, Jean-Luc Rukundo, Zhiyuan Mao, Sergey N. Krylov

ABC of Kd Accuracy

10.26434/chemrxiv-2024-v10t8

Posted

Apr 08, 2024

Errika Voutyritsa, Thomai Lazou, Jonida Bushi, Stavroula Margaritaki, Myrto Charitaki, Sune M. Christensen, Nikos Hatzakis, Kelly Velonia

Oxygen-tolerant, Eosin Y mediated synthesis of protein-polymer biohybrids and protein-coated polymer nanoparticles

10.26434/chemrxiv-2024-2qvrx

Posted

Apr 08, 2024

Takatsugu Murata, Takuto Iwayama, Teppei Kuboki, Shotaro Taguchi, Shou Tsugawa, Takumi Yoshida, Hisazumi Tsutsui, Ayana Shimauchi, Yukiho Kosaka, Isamu Shiina

Total Synthesis of Eutyscoparol A and Violaceoid C

10.26434/chemrxiv-2024-jnc6h-v3

Posted

Apr 08, 2024

LEGO Biochemistry: Fatty Acid Beta-Oxidation Made Visual

Yvonne Shuen Lann Choo

10.26434/chemrxiv-2024-nmrcx

Posted

Apr 08, 2024

Philipp Groppe, Jakob Reichstein, Simon Carl, Carlos Cuadrado Collados, Bart-Jan Niebuur, Kailun Zhang, Benjamin Apeleo Zubiri, Jörg Libuda, Tobias Kraus, Tanja Retzer, Matthias Thommes, Erdmann Spiecker, Susanne Wintzheimer, Karl Mandel

Catalyst Supraparticles: Tuning the Structure of Spray-dried Pt/SiO2 Supraparticles via Salt-based Colloidal Manipulation to Control their Catalytic Performance

10.26434/chemrxiv-2024-p3wcl

Posted

Apr 08, 2024

ChaoHe HU, Estelle LU, Lucie LACOUR, Nicolas DELSUC, Bruno Bresson, Jean-Maurice MALLET, Jacques FATTACCIOLI

Shaping, Degradation And Drug Release Of Biosourced Particles Made From Acrylated Vegetable Oils

10.26434/chemrxiv-2024-3c42z

Posted

Apr 08, 2024

Optimizing Oil Recovery: A Comprehensive Review of Foam Applications in Enhanced Oil Recovery.

Tayeb SAKHI

10.26434/chemrxiv-2024-dxgz3

Posted

Apr 08, 2024

Huangong Li, Ling Yu, Zheng Zhu, Dongqi Wu, Yongyuan Ju, Dan Li, Jingyu Zhang, Guoliang Zhu, Lixin Zhang, Yonggui Robin Chi, Yongtao Xie

Enzyme-Mediated Cross-Benzoin Reaction of Highly Enolizable Aldehydes and Aryl Aldehydes for Acess to Chiral Phosphonates

10.26434/chemrxiv-2024-k3pzl

Posted

Apr 08, 2024

Orsola A. Luongo, Miran Lemmerer, Sanne L. Albers, Jan Streuff

Methoxide-Enabled Zirconium-Catalyzed Migratory Alkene Hydrosilylation

10.26434/chemrxiv-2024-82tjc

Posted

Apr 08, 2024

Mina Yamane, Hiroki Umeda, Moe Toyobe, Atsushi Iwai, Genki Kudo, Harunobu Mitsunuma, Yukiko Hori, Taisuke Tomita, Mineyuki Mizuguchi, Masamitsu Okada, Mitsuharu Ueda, Yukio Ando, Shigehiro A. Kawashima, Youhei Sohma, Takatsugu Hirokawa, Kunitoshi Yamanaka, Motomu Kanai

Small molecule amyloid disrupters demonstrate therapeutic efficacy for transthyretin amyloidosis

10.26434/chemrxiv-2024-pghmz

Posted

Apr 08, 2024

Ayah Al-Dargazelli, Amy Locks, Mae Taylor, Mireia Montaner, Stephen Hilton

HPLC Training for All: Integration of Multi-Language Artificial Intelligence (AI) Avatars in Virtual Reality (VR) Digital Twin Laboratories

10.26434/chemrxiv-2024-q511z

Posted

Apr 08, 2024

Paul Katzberger, Sereina Riniker

General Graph Neural Network Based Implicit Solvation Model for Organic Molecules in Water

10.26434/chemrxiv-2024-z8725

Posted

Apr 08, 2024

Cagla Okyay, Delphine Dessaux, Rosa Ramirez, Jérôme Mathé, Nathalie Basdevant

Exploring ssDNA translocation through alpha-hemolysin using Coarse-Grained Steered Molecular Dynamics

10.26434/chemrxiv-2024-xb492

Posted

Apr 08, 2024

Jean-Pierre Glauber, Julian Lorenz, Ji Liu, Bjorn Muller, Sebastian Bragulla, Aleksander Kostka, Detlef Rogalla, Michael Wark, Michael Nolan, Corinna Harms, Anjana Devi

A sustainable CVD approach for ZrN as potential catalyst for nitrogen reduction reaction

10.26434/chemrxiv-2024-mvww4

Posted

Apr 08, 2024

Gökberk Özcelik, David Bienek, Michael Hardt, Dana Glikman, Björn Braunschweig, Andreas Heuer

Photoswitchable arylazopyrazoles surfactants at the water-air interface: a microscopic perspective

10.26434/chemrxiv-2024-q2rft

Posted

Apr 08, 2024

Erik Askins, Pouyan Navabi, Khagesh Kumar, Sarah Jasmin Finkelmeyer, Martin Presselt, Jordi Cabana, Ksenija Glusac

Interfacial Electrochemistry of Catalyst-Coordinated Graphene Nanoribbons

10.26434/chemrxiv-2024-w2ps0

Posted

Apr 09, 2024

Bumpei Maeda, Ryohei Akiyoshi, Daisuke Tanaka, Kohei Sato, Kei Murakami

Synthesis of N-beta-brominated alkenyl isothiocyanates via dehydrogenation of alkyl isothiocyanates

10.26434/chemrxiv-2024-42j6j

Posted

Apr 09, 2024

TS-tools: Rapid and Automated Localization of Transition States based on a Textual Reaction SMILES Input

Thijs Stuyver

10.26434/chemrxiv-2024-st2tr-v2

Posted

Apr 09, 2024

Ashraful Islam, Andrew Pell

Delving into Theoretical and Computational Considerations for Accurate Calculation of Chemical Shifts in Paramagnetic Transition Metal Systems using Quantum Chemical Methods

10.26434/chemrxiv-2024-9rhnd-v3

Posted

Apr 09, 2024

Chao Wang, Xin Xu, Xinyu Zhang, Haifeng Lin, Pathan Amin, Youliang Wang

Single-Atom Ligation of Four Different Alcohols at One Silicon Center: Methodology Development and Proof of Concept

10.26434/chemrxiv-2023-p3r5w-v2

Posted

Apr 09, 2024

Benjamin Allen, Sabila Pinky, Emily Beard, Abigail Gringeri, Nicholas Calzadilla, Matthew Sanders, Yaroslava Yingling, Abigail Knight

Monomer Architecture as a Mechanism to Control the Self-Assembly of Oligomeric Diblock Peptide-Polymer Amphiphiles

10.26434/chemrxiv-2024-0bhgz-v2

Posted

Apr 09, 2024

Tairan Wang, Runhai Ouyang, Jianyu Hu, Yutao Wang, Wu Shu, Xuting Chai, Sulei Hu, Wei-Xue Li

Nature of ‎Metal-Support Interaction Discovered by Interpretable Machine ‎Learning

10.26434/chemrxiv-2024-l50l1-v2

Posted

Apr 09, 2024

Emilia Christofi, Mark O'Hanlon, Robin Curtis, Arghya Barman, Jeff Keen, Tibor Nagy, Perdita Barran

Hybrid mass spectrometry applied across the production of antibody biotherapeutics.

10.26434/chemrxiv-2024-g58v2

Posted

Apr 09, 2024

Claudia Diehl, Alessandra Salerno, Alessio Ciulli

Ternary Complex-Templated Dynamic Combinatorial Chemistry for the Selection and Identification of Homo-PROTACs

10.26434/chemrxiv-2023-tz70z-v2

Posted

Apr 09, 2024

Suman Mishra, In Kee Park, Saqib Javaid, Seung Hwan Shin, Geunsik Lee

Enhancement of interlayer exchange coupling via intercalation in 2D magnetic bilayers: Towards high Curie temperature

10.26434/chemrxiv-2024-2p6x0

Posted

Apr 09, 2024

REINDEER: A Protein-Ligand Feature Generator Software for Machine Learning Algorithms

Milad Rayka

10.26434/chemrxiv-2024-89ss9

Posted

Apr 09, 2024

Sebastian Polarz, Marian Jaschke, Stephan Siroky, Stefan Kalies, Nils Weber, Alexander Heisterkamp

Micellar (Photo-)Catalysis driven by IR-Active Semiconductor Surfactants

10.26434/chemrxiv-2024-5w94f

Posted

Apr 09, 2024

Davide Spinnato, Nils Nöthling, Markus Leutzsch, Maurice van Gastel, Lucas Wagner, Frank Neese, Josep Cornella

A trimetallic bismuth-based allyl cation

10.26434/chemrxiv-2024-b8wzs

Posted

Apr 09, 2024

Ashwini Verma, Kavita Joshi

PCTpro: A Machine learning model for rapid prediction of Pressure-Composition-Temperature (PCT) isotherms

10.26434/chemrxiv-2024-g33f9

Posted

Apr 09, 2024

Mitja M. Zdouc, David Meijer, Friederike Biermann, Jonathan Holme, Aleksandra Korenskaia, Annette Lien, Nico L. L. Louwen, Jorge C. Navarro-Muñoz, Giang-Son Nguyen, Adriano Rutz, Anastasia Sveshnikova, Judith Szenei, Barbara Terlouw, Rosina Torres Ortega, Marc Feuermann, Alan J. Bridge, Justin J. J. van der Hooft, Tilmann Weber, Nadine Ziemert, Kai Blin, Marnix H. Medema

The Minimum Information about a Tailoring Enzyme/Maturase data standard for capturing natural product biosynthesis

10.26434/chemrxiv-2024-78mtl

Posted

Apr 09, 2024

Abhinay Chillal, Rajesh Bhawale, Siddharth Sharma, Umesh Kshirsagar

Electrochemical Regioselective C(sp2)-H Bond Chalcogenation of Pyrazolo[1,5-a]pyrimidines via Radical Cross Coupling at Room Temperature

10.26434/chemrxiv-2024-dm4r1-v2

Posted

Apr 09, 2024

Richard Sheridan, Stefan Zauscher, Catherine Brinson

BOTTS: Rapid viscoelastic master curves through broadband optimized time-temperature superposition of windowed chirps from widely available DMA equipment

10.26434/chemrxiv-2024-ws426

Posted

Apr 09, 2024

Ashish Garg, Himanshu Mishra, Sudip K. Pattanayek

Scaling Laws for Optimised Power-Law Fluid Flow in Self-Similar Tree-like Branching Networks

10.26434/chemrxiv-2024-cj754

Posted

Apr 09, 2024

Niall Higginson, Karen Campbell, Melissa Quance, Sean Cuninghame, Christine Gottardo, Robert Mawhinney

Unactivated Pd-Catalyzed Oxidative Cross-Coupling Reactions of Arenes with Benzene: A Theoretical and Experimental study

10.26434/chemrxiv-2024-gntqn

Posted

Apr 09, 2024

Skander Abboud, Thomas Kodadek

Solid-Phase Synthesis of Diverse Macrocycles By Regiospecific 2-Pyridone Formation: Scope and Applications

10.26434/chemrxiv-2024-p7p42

Posted

Apr 09, 2024

Simon Neville, Michael Schuurman

Calculation of quasi-diabatic states within the DFT/MRCI(2) framework: the QD-DFT/MRCI(2) method

10.26434/chemrxiv-2024-xnq0h

Posted

Apr 09, 2024

Jinyu Guo, Matthew Liu, Chloe Laguna, Dean Miller, Kindle Williams, Brandon Clark, Carolina Munoz, Sarah Blair, Adam Nielander, Thomas Jaramillo, William Tarpeh

Electrodialysis and Nitrate Reduction to Enable Distributed Ammonia Manufacturing from Wastewaters

10.26434/chemrxiv-2024-2g3kn

Posted

Apr 09, 2024

Zhikun Yao, Yanzhen Zhao, Wenjun Zhang, Lee Burton

Assessing the Design Rules of Electrides

10.26434/chemrxiv-2024-glw4f

Posted

Apr 09, 2024

Data Driven Estimation of Molecular Log-Likelihood using Fingerprint Key Counting

Esben Jannik Bjerrum

10.26434/chemrxiv-2024-hzddj

Posted

Apr 10, 2024

Jennifer Dunn, Kristen Green, Eveline Vasquez-Arroyo, Muhammad Awais, Adriana Gomez-Sanabria, Page Kyle, Ruslana Palatnik, Roberto Schaeffer, Pengxiao Zhou, Baya Aissaoui, Enrica De Cian

Towards enhancing wastewater treatment in Integrated Assessment and Computable General Equilibrium models

10.26434/chemrxiv-2024-h5pfc

Posted

Apr 10, 2024

Taekyu Joo, Mitchell J. Rogers, Catelynn Soong, Tori Hass-Mitchell, Seulkee Heo, Michelle L. Bell, Nga L. Ng, Drew R. Gentner

Aged and obscured wildfire smoke associated with downwind health risks

10.26434/chemrxiv-2024-6zb16

Posted

Apr 10, 2024

Lars Grunenberg, Christopher Keßler, Tiong Wei Teh, Robin Schuldt, Fabian Heck, Johannes Kästner, Joachim Groß, Niels Hansen, Bettina V. Lotsch

Self-Diffusion of Acetonitrile in a Covalent Organic Framework: Simulation and Experiment

10.26434/chemrxiv-2024-d9rmq

Posted

Apr 10, 2024

Tianbai Huang, Robert Geitner, Alexander Croy, Stefanie Gräfe

Tailoring Phosphine Ligands for Improved C-H Activation: Insights from Δ-Machine Learning

10.26434/chemrxiv-2024-d985s

Posted

Apr 10, 2024

Ditte Røjkjær Rasmussen, Nina Lock, Jonathan Quinson

Lights on the synthesis of surfactant-free colloidal gold nanoparticles in alcohol and water mixtures

10.26434/chemrxiv-2023-5880w-v2

Posted

Apr 10, 2024

Sergio A Alencar, Eduardo C Santos, Andrelly Martins-José, Julio CD Lopes

TargetSNPdb: a database of preliminary analysis data of the impact of nsSNPs on drug target, drug metabolizing enzyme and disease associated genes

10.26434/chemrxiv-2024-8nhvq-v2

Posted

Apr 10, 2024

Oscar Siles-Brugge, Christopher Hunter, Graham Leggett

Transcending Lifshitz Theory: Reliable Prediction of Adhesion Forces between Hydrocarbon Surfaces in Condensed Phases using Molecular Contact Thermodynamics

10.26434/chemrxiv-2023-9b6w2-v2

Posted

Apr 10, 2024

Gregory Molev, Dmitry Bravo-Zhivotovskii, Yitzhak Apeloig

Quantitative Synthesis of Pt-Si-C Cyclopropane and its Unusual Complexation with Benzene

10.26434/chemrxiv-2024-m37q6-v2

Posted

Apr 10, 2024

Yajie Wu, Juan Manuel Restrepo-Flórez, Juliana Vasco-Correa

A Superstructure-Based Lignin Valorization Process Optimization Model for Lignocellulosic Biorefineries through Biological Upgrading

10.26434/chemrxiv-2023-1fbv7-v3

Posted

Apr 10, 2024

Norihito Arichi, Tsuyoshi Amano, Shuhan Wu, Shinsuke Inuki, Hiroaki Ohno

A General Nitrene Transfer to Sulfides Enabled by Visible-Light-Mediated Triplet Energy Transfer to Sulfonyl Azides

10.26434/chemrxiv-2024-85rxf-v2

Posted

Apr 10, 2024

Naoki Shida, Yugo Shimizu, Akizumi Yonezawa, Juri Harada, Yuka Furutani, Yusuke Muto, Ryo Kurihara, Junko N. Kondo, Eisuke Sato, Koichi Mitsudo, Seiji Suga, Shoji Iguchi, Kazuhide Kamiya, Mahito Atobe

Electrocatalytic Hydrogenation of Pyridines and Other Nitrogen-containing Aromatic Compounds

10.26434/chemrxiv-2024-5c8lr

Posted

Apr 10, 2024

On the notion of strong correlation in electronic structure theory

Brad Ganoe, James Shee

10.26434/chemrxiv-2024-r3ws6

Posted

Apr 10, 2024

Aternoskaires Silva, Cássia Fernandes, Daiane dos Santos, Maria Mazza, Jackson Silva, Lizandra Magalhães, Regina Pires, Mayker Miranda, Antônio Crotti

Chemical composition, antileishmanial, and antifungal activi-ties of essential oils from Cinnamomum cassia bark, Schinus molle dried leaves and their blends

10.26434/chemrxiv-2024-xv7db

Posted

Apr 10, 2024

Maxime Artault, Gabriel Gonzalez, Petri Pihko, Pekka Peljo

Azoniafluorenones: A New Family of Two-electron Storage Electrolytes for Sustainable Near-Neutral pH Aqueous Organic Flow Battery

10.26434/chemrxiv-2024-hvwc6

Posted

Apr 10, 2024

Floris Buttard, Meriem Daghmoum, Mathieu Arribat, Mu-Yi Chen, Pascal Retailleau, Tatiana Besset, Xavier GUINCHARD

Synthesis of Fluorinated Spiroindolenines by Transition Metal-Catalyzed Indole Dearomatizations

10.26434/chemrxiv-2024-b0t4h

Posted

Apr 10, 2024

Evelin Csanyi, Deborah Hammond, Benjamin Bower, Edwin Johnson, Anna Lishchuk, Steven Armes, Zhaogang Dong, Graham Leggett

Chlorophyll Binding to Poly(cysteine methacrylate) Scaffolds in Pigment-Polymer Antenna Complexes studied by Depth-Profiling X-Ray Photoelectron Spectroscopy with a Gas Cluster Ion Source

10.26434/chemrxiv-2024-zb76k

Posted

Apr 10, 2024

Reshma Rao, Alberto Bucci, Sacha Corby, Benjamin Moss, Caiwu Liang, Ifan Stephens, Julio Lloret-Fillol, James Durrant

Unravelling the role of particle size and nanostructuring on the oxygen evolution activity of Fe-doped NiO

10.26434/chemrxiv-2024-69059

Posted

Apr 10, 2024

Li Chen, David Bodesheim, Ahmad Ranjbar, Arezoo Dianat, Robert Biele, Rafael Gutierrez, Mohammad Khazaei, Gianaurelio Cuniberti

UNRAVELING THE IMPACT OF NITROGEN DOPED GRAPHENE ON THE SENSING OF VOLATILE ORGANIC COMPOUNDS: A DFT STUDY

10.26434/chemrxiv-2024-7tf66

Posted

Apr 10, 2024

Dmytro Serhiichuk, Sinu C. Rajappan, Yogeshwaran Krishnan, Yifan Xia, Mikkel Rykær Kraglund, Heine Anton Hansen, Jens Oluf Jensen, David Aili

Tetrazole functionalization: A new strategy toward stable ion-solvating polymer electrolytes for alkaline water electrolysis

10.26434/chemrxiv-2024-29p7m

Posted

Apr 10, 2024

Bernardo F Domingues, Andrelly Martins-José, Julio CD LOPES

3D-Pharma, A Ligand-based Virtual Screening tool using 3D Pharmacophore Fingerprints

10.26434/chemrxiv-2024-dkvf8

Posted

Apr 10, 2024

Yi-Siang Wang, James Zhong Manis, Matthew Rohan, Thomas Orlando, Joshua Kretchmer

Modeling intermolecular Coulombic decay with non-Hermitian real-time time-dependent density functional theory

10.26434/chemrxiv-2024-60ngs

Posted

Apr 10, 2024

Rumiana Tenchov, Janet Sasso, Qiongqiong Angela Zhou

Polyglutamine (PolyQ) Diseases: Navigating the Landscape of Neurodegeneration

10.26434/chemrxiv-2024-pt7wp

Posted

Apr 10, 2024

Jacob Beard, Sierra Love, John Schmitz, Aaron Hoskins, Kazunori Koide

Structure-activity relationship study of splicing modulators on Hsh155/SF3B1 through chemical synthesis and yeast genetics

10.26434/chemrxiv-2024-bw6np

Posted

Apr 10, 2024

Mustafa Arif, Gaurav Sharma

Molecular Docking and Molecular Dynamics Simulation to Predict Inhibitors Against HIV Envelope 1 Protein

10.26434/chemrxiv-2024-qqgqk

Posted

Apr 10, 2024

Jon López-Zorrilla, Xabier M. Aretxabaleta, Hegoi Manzano

Exploring the polymorphism of dicalcium silicates using transfer learning enhanced machine learning atomic potentials

10.26434/chemrxiv-2024-jthfk

Posted

Apr 10, 2024

Francesco Serse, Antoniu Bjola, Matteo Salvalaglio, Matteo Pelucchi

Unveiling solvent effects on β-scissions through Metadynamics and Mean Force Integration

10.26434/chemrxiv-2024-rn2rz

Posted

Apr 10, 2024

Matthias Steiner, Christoph Marschner, Judith Baumgartner, Johann Hlina, Christian Slugovc

Synthesis, characterization and stability of phosphonium phenolate zwitterions derived from a (diphenylphosphino)phenol derivative and oxiranes

10.26434/chemrxiv-2024-87mtm

Posted

Apr 10, 2024

Evelin Csanyi, Deborah Hammond, Benjamin Bower, Edwin Johnson, Anna Lishchuk, Steven Armes, Zhaogang Dong, Graham Leggett

XPS Depth-Profiling Studies of Chlorophyll Binding to Poly(cysteine methacrylate) Scaffolds in Pigment-Polymer Antenna Complexes using a Gas Cluster Ion Source

10.26434/chemrxiv-2024-37f23

Posted

Apr 12, 2024

Harrison Lawson, Huy Nguyen, Ayesha Tupe, Mariah Arral, Keng Lee, Mengrou Lu, Kathryn Whitehead, Si-Yang Zheng

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

10.26434/chemrxiv-2024-mlcss

Posted

Apr 12, 2024

Mesías Orozco Ic, Luis Soriano-Agueda, Dage Sundholm, Eduard Matito, Gabriel Merino

Core-electron contributions to the magnetic response of molecules with heavy elements and their significance in aromaticity assessments

10.26434/chemrxiv-2024-8293t

Posted

Apr 12, 2024

Xianwei Sui, Hang Dang, Arka Porey, Ramon Trevino, Arko Das, Seth Fremin, William Hughes, Wiliiam Thompson, Shree Krishna Dhakal, Hadi Arman, Oleg Larionov

Acridine Photocatalysis Enables Tricomponent Direct Decarboxylative Amine Construction

10.26434/chemrxiv-2024-rrsgn

Posted

Apr 12, 2024

Carlotta Seno, Nico Reichholf, Francesco Salutari, Maria Chiara Spadaro, Yurii P. Ivanov, Giorgio Divitini, Alexander Gogos, Inge Herrmann, Jordi Arbiol, Philippe F. Smet, Jonathan De Roo

Epitaxial Core/Shell Nanocrystals of (Europium-Doped) zirconia and hafnia

10.26434/chemrxiv-2024-ld5jn

Posted

Apr 12, 2024

Miguel Ochmann, Jessica Harich, Rory Ma, Antonia Freibert, Jae Hyuk Lee, Daewoong Nam, Sangsoo Kim, Intae Eom, Minseok Kim, Yujin Kim, Madhusudana Gopannagari, Da Hye Hong, Briony A. Yorke, Tae Kyu Kim, Nils Huse

UV photochemistry of the L-cystine disulfide bridge in aqueous solution investigated by femtosecond X-ray absorption spectroscopy

10.26434/chemrxiv-2024-dhhk8

Posted

Apr 12, 2024

Vladimir A. Yuryev, Oleg V. Uvarov, Tatyana V. Yuryeva, Victor P. Kalinushkin

Application of confocal laser scanning microscopy to investigation of micro crystals in transparent amorphous media: photoluminescence tomography and spectroscopy of CdZnSSe crystallites in historical silicate glass

10.26434/chemrxiv-2024-8gdk1

Posted

Apr 12, 2024

Randy Zauhar, Andre Juffer

CONDUCTOR, a fast, efficient and robust tool for continuum solvation computations for macromolecules

10.26434/chemrxiv-2024-c8ttb

Posted

Apr 12, 2024

Jian Wang, Timothy Steenhaut, Koen Robeyns, Hai-Wen Li, Yaroslav Filinchuk

A Simple and Efficient Preparation of High-Purity and High-Yield Unsolvated Lithium Dodecaborate

10.26434/chemrxiv-2024-7vf8d

Posted

Apr 12, 2024

Takejiro Ogawa, Fumitaka Ishiwari, Fatin Hajjaj, Yoshiaki Shoji, Takashi Kajitani, Koji Yazawa, Takanori Fukushima

2D Hexagonal Assembly of a Dipolar Rotor with a Close Interval of 0.8 nm Using a Triptycene-Based Supramolecular Scaffold

10.26434/chemrxiv-2024-ws952

Posted

Apr 12, 2024

Michael Backenköhler, Joschka Groß, Verena Wolf, Andrea Volkamer

Guided docking as a data generation approach facilitates structure-based machine learning on kinases

10.26434/chemrxiv-2023-prk53-v2

Posted

Apr 12, 2024

Yoel Cortés-Peña, William Woodruff, Shivali Banerjee, Yalin Li, Vijay Singh, Christopher Rao, Jeremy Guest

Integration of Plant and Microbial Oil Processing at Oilcane Biorefineries for More Sustainable Biofuel Production

10.26434/chemrxiv-2023-rdvbl-v2

Posted

Apr 12, 2024

Massimiliano Lupo Pasini, Mariia Karabin, Markus Eisenbach

Transferable prediction of formation energy across lattices of increasing size

10.26434/chemrxiv-2023-c14r3-v3

Posted

Apr 12, 2024

Pau Capera-Aragones, Kavita Matange, Vahab Rajaei, Loren Dean Williams, Moran Frenkel Pinter

Selection in Evolving Chemical Mixtures

10.26434/chemrxiv-2023-b3glp-v2

Posted

Apr 12, 2024

Machine-Learning Discovered Crystallization Model for Two Dimensional Covalent Organic Frameworks: Towards Precise Control of the Crystal Quality

Jiaxin Tian, Haoyuan Li

10.26434/chemrxiv-2024-1dlt9-v3

Posted

Apr 12, 2024

Mathew Gideon, Emmanuel Kambai Duniya, Mamman Abakeyah James

Turning Green Waste into Gold: A Novel Approach to Sustainable Organic Fertilization for Enhanced Maize Yield in Comparison to NPK Fertilizer.

10.26434/chemrxiv-2023-8n7tq-v4

Posted

Apr 12, 2024

Justine Coïs, Marie-laure Niepon, Manon Wittwer, Philippe Bun, Jean-Maurice Mallet, Vincent Vialou, Blaise Dumat

Locally-Activated Chemogenetic pH Probes for Monitoring Protein Exocytosis

10.26434/chemrxiv-2024-rcfzm-v2

Posted

Apr 12, 2024

Top 20 Influential AI-Based Technologies in Chemistry

Valentine Ananikov

10.26434/chemrxiv-2024-cdm8w

Posted

Apr 12, 2024

Shangwei ZHOU, Yunsong Wu, Linlin Xu, Winfried Kockelmann, Lara Rasha, Wenjia Du, Rhodri Owen, Jiadi Yang, Bochen Li, Paul Shearing, Marc-Olivier Coppens, Dan Brett, Rhodri Jervis

Water Content Estimation in Polymer Electrolyte Fuel Cells Simplified by Correlating Synchronous Electrochemical Impedance Spectroscopy and Neutron Imaging

10.26434/chemrxiv-2024-zxdbk

Posted

Apr 12, 2024

Juliette Zanzi, Zachary Pastorel, Carine Duhayon, Elise Lognon, Christophe Coudret, Antonio Monari, Isabelle Dixon, Yves Canac, Michael Smietana, Olivier BASLE

Counterion Effects in [Ru(bpy)3](X)2-Photocatalyzed Energy Transfer Reactions

10.26434/chemrxiv-2024-lzv43

Posted

Apr 12, 2024

Monika Colombo, Yingchao Meng, Marie Poirier-Quinot, Anne-Laure Rollet, Audrey Geeverding, Andrew J deMello, Ali Abou-Hassan

Assessing the effect of iron oxide magnetic nanoflowers on blood components in a multi-scale approach in the context of thromboembolic disease

10.26434/chemrxiv-2024-x3xnz

Posted

Apr 12, 2024

Andrelly Martins-José, Julio CD LOPES

Using Interaction Fingerprints as a Strategy of Protein-Ligand Interaction Patterns Recognition and Post-Docking Analysis

10.26434/chemrxiv-2024-0hd8r

Posted

Apr 12, 2024

Tyler Alsup, Zining Li, Caitlin McCadden, Annika Jagels, Diana Łomowska-Keehner, Erin Marshall, Liao-Bin Dong, Sandra Loesgen, Jeffrey Rudolf

Early-Stage Biosynthesis of Phenalinolactone Diterpenoids Involves Sequential Prenylation, Epoxidation, and Cyclization

10.26434/chemrxiv-2024-5fbcg

Posted

Apr 12, 2024

Andrelly Martins-José, Julio Lopes

NEQUIM Contact System (NCS): A tool for generation and analysis of protein-ligand interaction fingerprint

10.26434/chemrxiv-2024-rsc2n

Posted

Apr 12, 2024

Bryan James, Alexander Medvedev, Sergei Makarov, Robert Nelson, Christopher Reddy, Mark Hahn

Moldable plastics (polycaprolactone) can be acutely toxic to developing zebrafish and activate nuclear receptors in mammalian cells

10.26434/chemrxiv-2024-qzzm4

Posted

Apr 12, 2024

Zengyuan Wang, Tyler A. Alsup, Xingming Pan, Lulu Li, Jupeng Tian, Ziyi Yang, Xiaoxu Lin, Hui-Min Xu, Jeffrey D. Rudolf, Liao-Bin Dong

Deciphering a Distinct Biosynthetic Pathway for Meroterpenoids in Bacteria

10.26434/chemrxiv-2024-0fz4z

Posted

Apr 12, 2024

Daniel Rau, Myoeum Kim, Baoxing Xu, Liheng Cai

Modular soft stretchable low-cost elastomers for stereolithography printing structures with extreme dissipative properties

10.26434/chemrxiv-2024-pj7s0

Posted

Apr 12, 2024

Alastair Marsh, Andy Brown, Helen Freeman, Brant Walkley, Helen Pendlowski, Susan Bernal

Determining aluminium co-ordination of kaolinitic clays before and after calcination with electron energy loss spectroscopy

10.26434/chemrxiv-2024-5b2fn

Posted

Apr 12, 2024

Matthew C. Carson, Cindy R. Liu, Yaning Liu, Marisa C. Kozlowski

Amination of Phenols and Halophenols via Pyridinium–Iridium Dual Photocatalysis

10.26434/chemrxiv-2024-h5c6b

Posted

Apr 12, 2024

Brianna Greenstein, Kyler Daas, Geoffrey Hutchison

Meta-Analysis of Molecular Design Strategies for Non-Fullerene Acceptor Based Organic Solar Cell Materials

10.26434/chemrxiv-2024-w29b1

Posted

Apr 12, 2024

Yuxuan Feng, Atsunori Mori, Kentaro Okano

Gram-Scale Total Synthesis of Carbazomycins A–D

10.26434/chemrxiv-2024-6lc2c

Posted

Apr 12, 2024

Fabian Späth, Michele Stasi, Héctor Soria-Carrera, Judit Sastre, Brigitte Kriebisch, Job Boekhoven

Fuel-Driven Dynamic Combinatorial Peptide Libraries

10.26434/chemrxiv-2024-3236v

Posted

Apr 12, 2024

Hector Javier Cortes Sanchez, Lukas Paul Rüthing, Jörn Schmedt auf der Günne

Tuning and Matching Error Compensated, Quantitative Solid-state NMR

10.26434/chemrxiv-2024-0l74f

Posted

Apr 12, 2024

Shuntaro Amano, Thomas Hermans

Repurposing a catalytic cycle for transient self-assembly

10.26434/chemrxiv-2024-6r168

Posted

Apr 12, 2024

Jiande Wang, Tianyang Chen, Julius Oppenheim, Bowen Tan, Mircea Dinca

Superior charge transport in Ni-diamine conductive MOFs

10.26434/chemrxiv-2024-vfd45-v2

Posted

Apr 12, 2024

Ivo Anton Octave Beeren, Francis Luke Culliford Morgan, Timo Rademakers, Pieter Jelle Dijkstra, Lorenzo Moroni, Matthew Brandon Baker

Well-defined synthetic copolymers with pendent aldehydes form biocompatible strain-stiffening hydrogels and enable competitive ligand displacement

10.26434/chemrxiv-2024-n9p8h-v2

Posted

Apr 12, 2024

Jogendra Kumar, Rajesh Kumar Verma, Himanshu Mishra, Ashish Garg, Dineshkumar Harursampath

Investigation of mechanical properties of laminated polymer nanocomposites modified by Graphene Oxide

10.26434/chemrxiv-2024-0wthp

Posted

Apr 12, 2024

Matthew Sanders, Supraja Chittari, Jack Foley, William Swofford, Bridgette Elder, Abigail Knight

Leveraging Triphenylphosphine-Containing Polymers to Explore Design Principles for Protein-Mimetic Catalysts

10.26434/chemrxiv-2024-mjxf4

Posted

Apr 15, 2024

Mariam Cherri, Paraskevi S. Stergiou, Zainab Ahmadian, Tatyana L. Povolotsky, Boonya Thongrom, Xin Fan, Ehsan Mohammadifar, Rainer Haag

Redox-Responsive Hydrogels Loaded with an Antibacterial Peptide as Controlled Drug Delivery for Healing Infectious Wounds

10.26434/chemrxiv-2024-21qfw

Posted

Apr 15, 2024

Megh R. Bhatt, Neal J. Zondlo

Electronic control of polyproline II helix stability via the identity of acyl capping groups: the pivaloyl group particularly promotes PPII

10.26434/chemrxiv-2024-zmn6k

Posted

Apr 15, 2024

Bill J Motsch, Amelia H Quach, Jason L Dutton, David J D Wilson, Sarah E Wengryniuk

Direct C4- and C2 C–H Amination of Heteroarenes Using I(III) Reagents via a Cross Azine Coupling

10.26434/chemrxiv-2024-n14xq

Posted

Apr 15, 2024

Exceptions, Paradoxes, and Their Resolutions in Chemical Reactivities

Guanqi Qiu

10.26434/chemrxiv-2024-wp0vg

Posted

Apr 15, 2024

Benjamin X. K. Chng, Wenxiang Ying, Yifan Lai, A. Nickolas Vamivakas, Steven T. Cundiff, Todd Krauss, Pengfei Huo

Mechanism of Polariton Decoherence in the Collective Light-Matter Couplings Regime

10.26434/chemrxiv-2024-w70hr

Posted

Apr 15, 2024

Paul Bieber, Ghinwa H. Darwish, W. Russ Algar, Nadine Borduas-Dedekind

Plant-derived biopolymers initiate heterogeneous ice nucleation via particulate interfaces immersed in supercooled droplets

10.26434/chemrxiv-2024-cllgm

Posted

Apr 15, 2024

Filip Aubrecht, Kennalee Orme, Aiden Saul, Hongyi Cai, Tharindu Ranathunge, Meredith Silberstein, Ben McDonald

Ion-Specific Interactions Engender Dynamic and Tailorable Soft Matter Properties in Biomimetic Cationic Polyelectrolytes

10.26434/chemrxiv-2024-28gnw

Posted

Apr 15, 2024

Jabir Khan, Neha Taneja, Naveen Yadav, Chinmoy Hazra

Silane-mediated, Facile and Selective C(sp²)−H and N−Methylation using Formaldehyde

10.26434/chemrxiv-2024-t97z6

Posted

Apr 15, 2024

Takuya Shimajiri, Taiga Tsue, Shumpei Koakutsu, Yusuke Ishigaki, Takanori Suzuki

Crystallographic and spectroscopic studies on persistent triarylpropargyl cations

10.26434/chemrxiv-2024-3b2vc

Posted

Apr 15, 2024

Arunima Verma, padmabati mondal

Insights into Serotonin-Receptor Binding and Stability via Molecular Dynamics Simulations: Key Residues for Electrostatic Interactions and Signal Transduction

10.26434/chemrxiv-2024-814pv

Posted

Apr 15, 2024

Naoyuki Nishimura, Hiroaki Tachibana, Ryuzi Katoh, Hiroyuki Kanda, Takurou N. Murakami

Reactivity Manipulation of Ionic Liquid Based on Alkyl Primary Ammonium: Protonation Control Using Pyridine Additive for Effective Spontaneous Passivation of Perovskite via Hole Transport Material Deposition

10.26434/chemrxiv-2024-ts5k7

Posted

Apr 15, 2024

Zachary Ingram, Chance Lander, Madeleine Oliver, Nazmiye Gokce Altincekic, Liangliang Huang, Yihan Shao, Hyunho Noh

Hydrogen-Atom Binding Energy of Structurally Well-defined Cerium Oxide Nodes at the Metal−Organic Framework-Liquid Interfaces

10.26434/chemrxiv-2024-j13hj-v2

Posted

Apr 15, 2024

Masanori Uji, Jumpei Kondo, Chikako Hara-Miyauchi, Saori Akimoto, Rena Haruki, Yoichi Sasaki, Nobuo Kimizuka, Itsuki Ajioka, Nobuhiro Yanai

In Vivo Optogenetics Based on Heavy Metal-Free Photon Upconversion Nanoparticles

10.26434/chemrxiv-2024-689f3

Posted

Apr 15, 2024

Mihai Popescu, Robert Paton

Dynamic Vertical Triplet Energies: A metric for predicting triplet energy transfer

10.26434/chemrxiv-2024-zt9wc

Posted

Apr 15, 2024

Mohamed Hemida, Rodell Barrientos, Caleb Kinsey, Nathan Kuster, Mayank Bhavsar, Armen Beck, Heather Wang, Andrew Singh, Pankaj Aggarwal, Arthur Arcinas, Malini Mukherjee, Emmanuel Appiah-Amponsah, Erik Regalado

Digitally Enabled Generic Analytical Framework Accelerating the Pace of Liquid Chromatography Method Development for Vaccine Adjuvant Formulations

10.26434/chemrxiv-2024-dj4dm

Posted

Apr 15, 2024

Keisuke Ozawa, Teppei Suzuki, Shunsuke Tonogai, Tomoya Itakura

Graph-Text Contrastive Learning of Inorganic Crystal Structure toward a Foundation Model of Inorganic Materials

10.26434/chemrxiv-2024-mpl8l-v6

Posted

Apr 15, 2024

Jack Evans, François-Xavier Coudert

Challenges and opportunities of molecular simulations for negative gas adsorption

10.26434/chemrxiv-2024-hvxml

Posted

Apr 15, 2024

Blanca I. Vergara-Arenas, Eréndira García-Ríos, Rubén Gaviño, Jorge Cárdenas, Alfredo Martinez-Garcia, Erick A. Juarez-Arellano, Adolfo López-Torres, Jose Antonio Morales-Serna

The effects of solid acids as cocatalysts on the chelation-assisted hydroacylation of alkenes and alkynes

10.26434/chemrxiv-2024-kf953

Posted

Apr 15, 2024

Kazuhiro Okamoto, Dong-eun Yoo, Rikako Yoshioka, Ryohei Nakasato, Yosuke Ashikari, Kenji Kitayama, aiichiro nagaki

Flash Sequence-Defined Molecular Synthesis Enabled by Living Anionic Monoaddition of Polymerizable Alkenes

10.26434/chemrxiv-2024-jffkv-v2

Posted

Apr 15, 2024

Jinwook Rhyu, Debbie Zhuang, Martin Bazant, Richard Braatz

Optimum Model-Based Design of Diagnostics Experiments (DOE) with Hybrid Pulse Power Characterization (HPPC) for Lithium-Ion Batteries

10.26434/chemrxiv-2024-f8rq5

Posted

Apr 15, 2024

Yuya Kakiuchi, Scott R. Docherty, Zachariah J. Berkson, Alexander V. Yakimov, Michael Wörle, Christophe Copéret, Sadig Aghazada

Origin of Reactivity Trends of an Elusive Metathesis Intermediate from NMR Chemical Shift Analysis of Surrogate Analogs

10.26434/chemrxiv-2024-ft4sj

Posted

Apr 15, 2024

Sanggeun Song, Donghee Kim, Jingyu Kang, Jonghwa Han, Byung Hyo Kim, Sangwoon Yoon, Sungjee Kim, Taeghwan Hyeon, Jungwon Park, Ji-Hyun Kim, Jaeyoung Sung

Thermodynamic Principles governing Supersaturation, Nucleus Seed Formation, and Crystallization

10.26434/chemrxiv-2024-62546-v2

Posted

Apr 15, 2024

Mathieu Scalabrini, Denis Loquet, Camille Rochard, Mélyne Baudin-Marie, Coralie Assailly, Yoan Brissonnet, Franck Daligault, Amélie Saumonneau, Annie Lambert, cyrille grandjean, david Deniaud, Paul lottin, sagrario Pascual, Laurent Fontaine, Viviane Balloy, sebastien gouin

Multivalent Inhibition of the Aspergillus fumigatus KDNase

10.26434/chemrxiv-2024-1l5nk-v2

Posted

Apr 15, 2024

Philip Strömert, Johannes Hunold, Stuart Chalk, Leah McEwen, Oliver Koepler

Guidance on how to use the IUPAC Gold Book as a canonical source for textual definitions in chemical ontologies

10.26434/chemrxiv-2024-fvzpq

Posted

Apr 16, 2024

Jinyan Zhang, Yifan Li, Wenli Yuan, Xuan Zhang, Yubing Si, Binju Wang

Conformational Isomerization of the Fe(III)-OH Species Enables Selective Halogenation in Non-Heme Iron Halogenase BesD and Hydroxylase-Evolved Halogenase

10.26434/chemrxiv-2024-4ps0h

Posted

Apr 16, 2024

Irene Batta, Gaurav Sharma

Molecular Docking Simulation to Predict Inhibitors Against Zinc Transporters

10.26434/chemrxiv-2024-lbn4r

Posted

Apr 16, 2024

Ashish Garg, Himanshu Mishra, Sudip K. Pattanayek

Optimal Flow and Scaling Laws for Power-Law Fluids in Elliptical Cross-Section Self-Similar Tree-Like Networks

10.26434/chemrxiv-2024-lc1sz

Posted

Apr 16, 2024

Exequiel Porta, Karunakaran Kalesh, Jaime Isern, Patrick Steel

Microplate-Based Enzymatic Activity Assay Protocol Powered by Activity-Based Probes

10.26434/chemrxiv-2024-1jn7d-v2

Posted

Apr 16, 2024

Sara Realista, Ana R. Reis, Duarte Borralho, Victoria Corregidor, Luís C. Alves, Sérgio Magalhães, Telmo Nunes, Ana S. Viana, João Pires, Ana M. Ferraria, Ana M. Botelho do Rego, Paulo N. Martinho

Electrosynthesis of iron-based metal-organic materials with bis(salicylic acid) derivatives

10.26434/chemrxiv-2023-0fkv3-v2

Posted

Apr 16, 2024

ARTIFICIAL TITANIUM BASED IMPLANTS IN CERVICAL SPINE FIXATION FOR C5-C6 EPIDURAL SOL WITH QUADRIPARESIS

ARNAB BHATTACHARYYA

10.26434/chemrxiv-2024-6b7nz

Posted

Apr 16, 2024

Clyde Daly, Leah Seebald, Emma Wolk

Employing Metadynamics to Predict the Membrane Partitioning of Carboxy-2H-Azirine Natural Products

10.26434/chemrxiv-2024-m8v9m

Posted

Apr 16, 2024

Helena Ehren, Seino Jongkees, Tom Wennekes

Synthesis of alkyne- and azide-functionalised aziridine and epoxide carbocycles for development of selective glucuronidase mechanism-based inhibitors

10.26434/chemrxiv-2024-3bbg8-v2

Posted

Apr 16, 2024

Yang Yang, Xin Liu, Sheng Xu, Heyu Chen

Unnatural Thiamine Radical Enzymes for Photobiocatalytic Asymmetric Alkylation of Benzaldehydes and a-Ketoacids

10.26434/chemrxiv-2024-85kfq

Posted

Apr 16, 2024

Stefano Nicolai, Jerome Waser

Lewis Acid Catalyzed (4π+2σ) Annulation of Bicyclobutanes with Dienol Ethers for the Synthesis of Bicyclo[4.1.1]octanes

10.26434/chemrxiv-2024-g3l5t-v2

Posted

Apr 16, 2024

Rebecca Balaj, Wangyang Xue, Parvin Bayati, Stewart Mallory, Lauren Zarzar

Dynamic partitioning of surfactants into non-equilibrium emulsion droplets

10.26434/chemrxiv-2023-0t2w2-v2

Posted

Apr 16, 2024

Xinyu Xu, Kai Hua, MING-TIAN ZHANG

Biphasic Perchlorate Activation Enabled by a Dinuclear Fe-NHC Complex

10.26434/chemrxiv-2024-sm4gx

Posted

Apr 16, 2024

Yasin El Abiead, Michael Strobel, Thomas Payne, Eoin Fahy, Claire O’Donovan, Shankar Subramamiam, Juan Antonio Vizcaino, Simone Zuffa, Shipei Xing, Helena Mannochio-Russo, Ipsita Mohanty, Haoqi Nina Zhao, Andres Mauricio Caraballo-Rodriguez, Paulo Wender Portal Gomes, Nicole Elizabeth Avalon, Pieter C Dorrestein, Mingxun Wang

Enabling pan-repository reanalysis for big data science of public metabolomics data

10.26434/chemrxiv-2024-jt46s

Posted

Apr 16, 2024

Angela F Harper, Tabea Huss, Simone S Köcher, Christoph Scheurer

Tracking Li atoms in real-time with ultra-fast NMR simulations

10.26434/chemrxiv-2024-k4fbw

Posted

Apr 16, 2024

Isabella Stewart, Markus Buehler

Molecular analysis and design using multimodal generative artificial intelligence via multi-agent modeling

10.26434/chemrxiv-2024-nwm7n

Posted

Apr 16, 2024

Rafael G. Uceda, Alfonso Gijón, Sandra Míguez-Lago, Carlos Moreno-Cruz, Víctor Blanco, Fátima Fernández-Álvarez, Luis Álvarez de Cienfuegos, Miguel Molina-Solana, Juan Gómez-Romero, Delia Miguel, Antonio J. Mota, Juan M. Cuerva

Can Deep Learning Search for Exceptional Chiroptical Properties? The Halogenated [6]Helicene Case

10.26434/chemrxiv-2024-dbw0z

Posted

Apr 16, 2024

Fredrick M. Mwazighe, Rudolf Holze

Pt-Pd Nanoparticles from Green Synthesis Combined with Multi-walled Carbon Nano-tubes as a Modifying Layer on a Glassy Carbon Electrode for the Electrochemical Detection of Pyrene

10.26434/chemrxiv-2024-891rw

Posted

Apr 16, 2024

Duarte Borralho, Sara Realista, Telmo Nunes, Maria E. Melo Jorge, Paulo N. Martinho

Immobilisation of Ni(II) and Zr(IV) metal-organic frameworks on electrodes using electrophoretic deposition

10.26434/chemrxiv-2024-lqhs5

Posted

Apr 16, 2024

Dao-Ming Wang, Li-Qin She, Yu-Qing He, Yichen Wu, Yong Tang, Peng Wang

Alkene Dicarbofunctionalisation via High-Valent Nickel Catalysis

10.26434/chemrxiv-2024-h02wc

Posted

Apr 16, 2024

Dharneedar Ravichandran, Anna Dmochowska, Barath Sundaravadivelan, Varunkumar Thippanna, Emile Motta de Castro, Dhanush Patil, Arunachalam Ramanathan, Yuxiang Zhu, Amir Asadi, Jorge Peixinho, Guillaume Miquelard-Garnier, Kenan Song

3D Printing Carbon-Carbon Composites With Multilayered Architecture for Enhanced Multifunctional Properties

10.26434/chemrxiv-2024-0pcrj

Posted

Apr 16, 2024

Nathan Sinai, Christian Dones Lassalle, Jennica Kelm, Shreya Patel, Sang-Min Park, Max J. H. Tan, Teri Odom, Jillian Dempsey

Electrochemical Control of Strong Coupling of CdSe Exciton-Polaritons in Plasmonic Cavities

10.26434/chemrxiv-2024-7lbzl

Posted

Apr 16, 2024

Gabriel de Oliveira, Priscila Bury, Fanglu Huang, Yuan Li, Natália Araújo, Jiahai Zhou, Yuhui Sun, Finian Leeper, Peter Leadlay, Marcio Dias

The structural and functional basis of GenB2 isomerase activity from gentamicin biosynthesis

10.26434/chemrxiv-2024-18hp0

Posted

Apr 16, 2024

Víctor Mejías, Cátia D. F. Lopes, Iris Luz Batalha

Killing it softly – Can soft materials play a strategic role in the eradication of tuberculosis?

10.26434/chemrxiv-2024-ctrnd

Posted

Apr 16, 2024

Raneem Akel, Rama Edaibis, Jumi Shin

HinZip, a designed frankenprotein that combines Hin recombinase and FosW, mimics the structure and DNA-binding function of the HD-Zip plant transcription factor family

10.26434/chemrxiv-2024-8kk96

Posted

Apr 16, 2024

Ryan Murphy, Pingyuan Wang, Sagir Ali, Hudson Smith, Daniel Felsing, Haiying Chen, Jia Zhou, John Allen

Discovery of 3-((4-benzylpyridin-2-yl)amino)benzamide Derivatives as Potent GPR52 G Protein-Biased Agonists.

10.26434/chemrxiv-2024-5kzm8

Posted

Apr 16, 2024

Diana Lopez, Yinong Zhou, Dmitri Cordova, Griffin Milligan, Kaleolani Ogura, Ruqian Wu, Maxx Arguilla

Bonding-Directed Crystallization of Ultra-Long One-Dimensional NbS3 van der Waals Nanowires

10.26434/chemrxiv-2024-smqf9

Posted

Apr 16, 2024

Tsung-Wei Liu, Quan Nguyen, Adji Bousso Dieng, Diego Gomez-Gualdron

Diversity-driven, efficient exploration of a MOF design space to optimize MOF properties: application to NH3 adsorption

10.26434/chemrxiv-2024-fqll9

Posted

Apr 17, 2024

Yifei Yang, Runhan Shi, Zuchao Li, Shu Jiang, Yang Yang, Bao-Liang Lu, Hai Zhao

BatGPT-Chem: A Foundation Large Model For Chemical Engineering

10.26434/chemrxiv-2024-1p4xt

Posted

Apr 17, 2024

Clara Delaunay, Sara Pollastri, Michel Thépaut, Gianluca Cavazzoli, Laura Belvisi, Clémentine Bouchikri, Nuria Labiod, Ana Gimeno, Antonio Franconetti, Jesús Jiménez-Barbero, Ana Ardá, Rafael Delgado, Anna Bernardi, Franck FIESCHI

Unprecedented selectivity for homologous lectin targets: differential targeting of the viral receptors L-SIGN and DC-SIGN

10.26434/chemrxiv-2023-tf1fg-v2

Posted

Apr 17, 2024

Jérôme Eberhardt, Aidan Lees, Markus Lill, Torsten Schwede

Combining Bayesian optimization with sequence- or structure-based strategies for optimization of protein-peptide binding

10.26434/chemrxiv-2023-b7l81-v2

Posted

Apr 17, 2024

Gintautas Kamuntavičius, Tanya Paquet, Orestis Bastas, Dainius Šalkauskas, Alvaro Prat, Hisham Abdel Aty, Povilas Norvaišas, Roy Tal

Benchmarking ML in ADMET predictions: the practical impact of feature representations in ligand-based models

10.26434/chemrxiv-2023-x6tjr-v5

Posted

Apr 17, 2024

Kelvin Wong, Qi Runzhang, Yang Ye, Luo Zhi, Stefan Guldin, Keith Butler

Predicting Colloidal Interaction Parameters from Small Angle X-Ray Scattering Curves using Artificial Neural Networks and Markov Chain Monte Carlo Sampling

10.26434/chemrxiv-2024-swz2p-v2

Posted

Apr 17, 2024

Erin Panczyk, Yu-Fu Lin, Sophie Harvey, Dalton Snyder, Fanny Liu, Mark Ridgeway, Mel Park, Christian Bleiholder, Vicki Wysocki

Evaluation of a Commercial TIMS-Q-TOF Platform for Native Mass Spectrometry

10.26434/chemrxiv-2021-qr78t-v3

Posted

Apr 17, 2024

Amanda Helms, Vincent Chang, Stacy Malaker, Jennifer Brodbelt

Unraveling O-Glycan Diversity of Mucins: Insights from SmE Mucinase and Ultraviolet Photodissociation Mass Spectrometry

10.26434/chemrxiv-2024-qzcd5

Posted

Apr 17, 2024

Clinton Veale, Michael Okpara, Michaelone Vaaltyn, Alhassan Mahama, Fernando Albericio, Beatriz de la Torre, David Clarke, Adrienne Edkins

Modulators of the Hop-HSP90 Protein-Protein Interaction Disrupt Early-Stage of KSHV Lytic Replication

10.26434/chemrxiv-2024-2q612

Posted

Apr 17, 2024

Genki Kudo, Takumi Hirao, Ryuhei Harada, Yasuteru Shigeta, Takatsugu Hirokawa, Ryunosuke Yoshino

Construction of PROTAC-Mediated Ternary Complex Structure Distribution Profiles Using Extensive Conformational Search

10.26434/chemrxiv-2024-gtvz9

Posted

Apr 17, 2024

Oriane DELAUNAY, Audrey Denicourt-Nowicki, Alain ROUCOUX

Dual photocatalytic effect of Ag/TiO2 site for the total reduction of N2O and selective oxidation of valuable alcohols

10.26434/chemrxiv-2024-lnhbv

Posted

Apr 17, 2024

Pavel K. Mykhailiuk, Yaroslav Poplavsky, Vasyl Ripenko, Sergei Bova, Angelina Biitseva, Yurii V. Dmitriv, Andrei A. Tolmachev, Iryna V. Sadkova, Vo Quang Huy Phan, H. V. Rasika Dias

A New Reagent to Access Methyl Sulfones

10.26434/chemrxiv-2024-3lxgq

Posted

Apr 17, 2024

Ruipeng Luo, Anna Bergljót Gunnarsdóttir, Evan Wenbo Zhao

Direct in situ NMR observation of lithium plating, corrosion, nitridation and protonolysis for ammonia synthesis

10.26434/chemrxiv-2024-cpf4j

Posted

Apr 17, 2024

Yupeng Zhao, Zhengfan Chen, Nana Ma, Weiyi Cheng, Dong Zhang, Kecheng Cao, Fan Feng, Dandan Gao, Rongji Liu, Shujun Li, Carsten Streb

Atomically Engineered WOx/MoOx-Modified Defect-Rich Pd Metallene for Enhanced Alkaline Oxygen Reduction Electrocatalysis

10.26434/chemrxiv-2024-fkr00

Posted

Apr 17, 2024

Wataru Yoshimune, Akihiko Kato, Tetsuichiro Hayakawa, Satoshi Yamaguchi, Satoru Kato

Liquid Water Visualization in the Pt-Loading Catalyst Layers of Polymer Electrolyte Fuel Cells Using Operando Synchrotron X-ray Radiography

10.26434/chemrxiv-2024-mdnbs

Posted

Apr 17, 2024

Giovanni Bressan, Samuel Penty, Dale Green, Ismael Heisler, Garth Jones, Timothy Barendt, Stephen Meech

Ultrafast and coherent dynamics in a solvent switchable “pink box” perylene diimide dimer

10.26434/chemrxiv-2024-thc89

Posted

Apr 17, 2024

Burak Aktekin, Elmar Kataev, Luise M. Riegger, Raul Garcia-Diez, Zora Chalkley, Juri Becker, Regan G. Wilks, Anja Henss, Marcus Bär, Jürgen Janek

Operando Photoelectron Spectroscopy Analysis of Li6PS5Cl Electrochemical Decomposition Reactions in Solid-State Batteries

10.26434/chemrxiv-2024-g4wkt

Posted

Apr 17, 2024

Natasha Hatton, Joe Nabarro, Nicholas Yates, Alison Parkin, Laurence Wilson, Christoph Baumann, Martin Fascione

Mannose Presenting ‘Glyco-Colicins’ Convert the Bacterial Cell Surface into a Multivalent Adsorption Site for Adherent Bacteria

10.26434/chemrxiv-2024-9p76x

Posted

Apr 17, 2024

Álvaro Martínez-Pinel, Luis Lezama, Juan M. Cuerva, Raquel Casares, Víctor Blanco, Carlos M. Cruz, Alba Millán

A Configurationally Stable Indenofluorene-Based Helical Diradicaloid

10.26434/chemrxiv-2024-bm6vb

Posted

Apr 17, 2024

Khagesh Kumar, Neelam Sunariwal, Jacques Louis, Bernhard Leube, Indrani Roy, George Sterbinsky, Jean-Marie Tarascon, Jordi Cabana

Investigation of key electronic states in layered mixed chalcogenides with a d0 transition metal as Li-ion cathodes

10.26434/chemrxiv-2024-6b63z

Posted

Apr 17, 2024

Hudson A. Bicalho, Christopher Copeman, Helliomar P. Barbosa, P. Rafael Donnarumma, Zoey Davis, Victor Quezada-Novoa, Jose de J. Velazquez Garcia, Eva Hemmer, Ashlee J. Howarth

Synthesis, characterization and photophysical properties of a new family of rare-earth cluster-based metal–organic frameworks

10.26434/chemrxiv-2024-jwscm

Posted

Apr 17, 2024

Mariah Cook, Shelby Phelps, Jasmine Tutol, Derik Adams, Sheel Dodani

Illuminating Anions in Biology with Genetically Encoded Fluorescent Biosensors

10.26434/chemrxiv-2024-zvtvr-v2

Posted

Apr 17, 2024

George Neuhaus, Allegra Aron, Eric Isemonger, Daniel Petras, Samantha Waterworth, Luthando Madonsela, Emily Gentry, Xavier Siwe Noundou, Jarmo-Charles Kalinski, Alexandros Polyzois, Julius Habiyaremye, Margaret Redick, Jason Kwan, Rosemary Dorrington, Pieter Dorrestein, Kerry McPhail

Environmental metabolomics characterization of modern stromatolites and annotation of ibhayipeptolides

10.26434/chemrxiv-2022-1vr86-v2

Posted

Apr 17, 2024

Brady Yang, Jesus Valdiviezo

Introductory Information about Quantum Dots and their Applications

10.26434/chemrxiv-2024-gmmql

Posted

Apr 17, 2024

Logan Tenney, Vanha Pham, Thomas Brewer, Christopher Chang

A Mitochondrial-Targeted Activity-Based Sensing Probe for Ratiometric Imaging of Formaldehyde Reveals Key Regulators of the Mitochondrial One-Carbon Pool

10.26434/chemrxiv-2024-x1k47

Posted

Apr 17, 2024

Hannah Peacock, Suzanne Blum

Buildup and Consumption of Species in Emulsion Droplets during Aqueous Suzuki Coupling Correlate with Yield

10.26434/chemrxiv-2024-jt42x

Posted

Apr 17, 2024

Linna Xie, Jie Yu, Pranav Nair, Jianxian Sun, Holly Barrett, Oliver Meek, Xing Qian, Diwen Yang, Lisa Kennedy, Derek Kozakiewicz, Chunyan Hao, John D. Hansen, Justin B. Greer, Jonathan P.D. Abbatt, Hui Peng

Structurally Selective Ozonolysis of p-Phenylenediamines and Toxicity in Coho Salmon and Rainbow Trout

10.26434/chemrxiv-2024-jmptn

Posted

Apr 17, 2024

Andrew Murkin, Subashi Ubayawardhana

Methylthio-D-ribose-1-Phosphate Isomerase Uses a Novel Mechanism for Aldose–Ketose Isomerization

10.26434/chemrxiv-2024-jfd46

Posted

Apr 17, 2024

Maximiliano Jesus Jara Fornerod, Alberto Alvarez-Fernandez, Máté Füredi, Anandapadmanabhan A Rajendran, Beatriz Prieto-Simon, Nicolas H. Voelcker, Stefan Guldin

Block Copolymer-Assembled Nanopores Enable Ultra-Sensitive Label-Free DNA Detection

10.26434/chemrxiv-2024-1r3wt

Posted

Apr 17, 2024

Archismita Hajra, Arun Chattopadhyay

Moiré Superlattices of Zn2+ Mediated 2D Assembly of Mn2+-Cysteine Complex Nanoparticles Alter Electron Spin Transitions in the X-band

10.26434/chemrxiv-2024-tvsb6

Posted

Apr 18, 2024

Arin Bhakat, Ujjala Dey, Arun Chattopadhyay

A General Method for Synthesizing van der Waals and Non-van der Waals Moiré Superlattices from Molecular Crystals

10.26434/chemrxiv-2024-nq6fd

Posted

Apr 18, 2024

Yosef Knattrup, Jakub Kubečka, Haide Wu, Frank Jensen, Jonas Elm

Reparameterization of GFN1-xTB for Atmospheric Molecular Clusters: Applications to Multi-Acid–Multi-Base Systems

10.26434/chemrxiv-2024-vnh4k

Posted

Apr 18, 2024

Kevin Mildau, Christoph Büschl, Jürgen Zanghellini, Justin J.J. van der Hooft

Combined LC-MS/MS feature grouping, statistical prioritization, and interactive networking in msFeaST

10.26434/chemrxiv-2024-h7sm8

Posted

Apr 18, 2024

Carla Garcia-Sanz, Alicia Andreu, Mirosława Pawlyta, Ana Vukoicic, Ana Milivojevic, Blanca de las Rivas, Dejan Bezbradica, Jose Miguel Palomo

Artificial manganese metalloenzymes with laccase-like activity: Design, Synthesis and Characterization

10.26434/chemrxiv-2024-3rb2t

Posted

Apr 18, 2024

Giulia Giubertoni, Marina Gomes Rachid, Carolyn Moll, Michiel Hilbers, Saer Samanipour, Sander Woutersen

Optical Diffusion-Ordered Spectroscopy: A Simultaneous Probe of Molecular Size and UV/Visible Absorption

10.26434/chemrxiv-2024-1l52c

Posted

Apr 18, 2024

Pavel Kohout, Michal Vasina, Marika Majerova, Veronika Novakova, Jiri Damborsky, David Bednar, Martin Marek, Zbynek Prokop, Stanislav Mazurenko

Engineering Dehalogenase Enzymes using Variational Autoencoder-Generated Latent Spaces and Microfluidics

10.26434/chemrxiv-2023-jcds7-v2

Posted

Apr 18, 2024

Katelyn Le, Jagoš R. Radović, Justin L. MacCallum, Stephen R. Larter, Jeffrey F. Van Humbeck

Machine Learning in Complex Organic Mixtures: Applying Domain Knowledge Allows for Meaningful Performance with Small Datasets.

10.26434/chemrxiv-2024-pz45l

Posted

Apr 18, 2024

Letian Xu, Nuoling Qiu, Xiaoluo Peng, Kun Zhou, Jiajie Zeng, Hao Liu, Ben Zhong Tang, Zujin Zhao

Spin-polarized white organic light-emitting diodes based on chirality-induced spin selectivity effect

10.26434/chemrxiv-2024-qw671

Posted

Apr 18, 2024

Kavita Thakkar, Abhinav Bajpai, Sushant Kumar, Kavita Joshi

Boosting hydrogen production at room temperature by synergizing theory and experimentation

10.26434/chemrxiv-2024-hlhr5

Posted

Apr 18, 2024

ABHIK PAUL, Misthi Singh, Sanjit Konar

Assimilating an Enantiopure Supramolecular Nanocage from Achi-ral Building Blocks: The Impact of Chiral Recognition and Spin-crossover

10.26434/chemrxiv-2024-1s397

Posted

Apr 18, 2024

Tobias Beck, Michael Rütten, Laurin Lang, Henrike Wagler, Marcel Lach, Thomas Keller, Andreas Stierle, Helen Ginn

Assembly of differently sized supercharged protein nanocages into superlattices for construction of binary nanoparticle-protein materials

10.26434/chemrxiv-2024-m179z

Posted

Apr 18, 2024

Iftikhar Ali, Nazmul Karim, Shaila Afroj

Robust and High-Performance Textile-based Triboelectric Nanogenerators Integrated with 2D Materials for Sustainable Self-Powered Wearable Electronics

10.26434/chemrxiv-2024-d8zdp

Posted

Apr 18, 2024

Constantin Eisen, Bernhard K. Keppler, Jia Min Chin, Xiaodi Su, Michael R. Reithofer

Top-down Fabrication of PEG-NHC Stabilized Gold Nanoparticles Bearing Azides Functional Groups

10.26434/chemrxiv-2024-bsjl4

Posted

Apr 18, 2024

Emma Cook, Luke Flaxman, Amelia Reid, Diane Dickie, Charles Machan

Acid Strength Effects on Off-Cycle Dimerization During Metal-Free Catalytic Dioxygen Reduction

10.26434/chemrxiv-2024-zk3xs

Posted

Apr 18, 2024

T. Alexander Wheeler, T. Don Tilley

Metal-Metal Redox Exchange to Produce Heterometallic Manga-nese-Cobalt Oxo Cubanes via a “Dangler” Intermediate

10.26434/chemrxiv-2024-tsw5b

Posted

Apr 18, 2024

Walt Yang, Madison Foreman, Steven Saric, Alec Wodtke, Kevin Wilson, Daniel Neumark

Molecular Beam Scattering from Flat Jets of Liquid Dodecane and Water

10.26434/chemrxiv-2024-5wrkw

Posted

Apr 18, 2024

Atsushi Usami, Hideya Kono, Vic Austen, Quan Manh Phung, Hiroki Shudo, Tomoki Kato, Hayato Yamada, Akiko Yagi, Kazuma Amaike, Kazuhiro Fujimoto, Takeshi Yanai, Kenichiro Itami

In-insect synthesis of oxygen-doped molecular nanocarbons

10.26434/chemrxiv-2024-1zd0b

Posted

Apr 18, 2024

Bo Li, Joshua Parker, Joel Tong, Thomas Kodadek

Synthesis of Membrane Permeable Macrocyclic Peptides Via Imidazopyridinium Grafting

10.26434/chemrxiv-2024-pcjds

Posted

Apr 18, 2024

Zhongqiu Lin, Hikaru Saito, Hiromasa Sato, Toshiki Sugimoto

Positive and negative impacts of interfacial hydrogen bonds on photocatalytic hydrogen evolution

10.26434/chemrxiv-2024-c4wb9

Posted

Apr 18, 2024

Anupma Thakur, Wyatt Highland, Brian Wyatt, Jiayi Xu, Nithin Chandran B. S., Bowen Zhang, Zachary Hood, Shiba Adhikari, Emad Oveisi, Barbara Pacakova, Fernando Vega, Jeffrey Simon, Colton Fruhling, Benjamin Reigle, Mohammad Asadi, Vladimir Shalaev, Alexandra Boltasseva, Thomas Beechem, Cong Liu, Babak Anasori

Theory-guided synthesis of a 2D tungsten titanium MXene from a covalently bonded layered carbide for electrocatalysis

10.26434/chemrxiv-2024-dprbn

Posted

Apr 18, 2024

Clinton Veale, Abir Chakraborty, Richwell Mhlanga, Fernando Albericio, Beatriz de la Torre, Adrienne Edkins, David Clarke

A Native Mass Spectrometry Approach to Qualitatively Elucidate Interfacial Epitopes of Transient Protein-Protein Interactions

10.26434/chemrxiv-2024-pfh2g

Posted

Apr 18, 2024

Andrius Bernatavicius, Martin Šícho, Antonius Janssen, Alan Kai Hassen, Mike Preuss, Gerard van Westen

AlphaFold meets de novo drug design: leveraging structural protein information in multi-target molecular generative models

10.26434/chemrxiv-2024-60tc7-v2

Posted

Apr 18, 2024

Kai Chio Chan, Xiang Guan, Teng Zhang, Kailing Lin, Yihe Huang, Lingshu Lei, Yiannis Georgantas, Yury Gogotsi, Mark A. Bissett, Ian Kinloch

The fabrication of Ti3C2 and Ti3CN MXenes by electrochemical etching

10.26434/chemrxiv-2024-qf7hk-v2

Posted

Apr 18, 2024

Syon Schlecht, Emily Gunderson, Takara Aguilar

Aspirin-NHS Ester Mediated Acetylation of Lysine Residues in β-Conglycinin: Implications for Cancer Research in NF-κB

10.26434/chemrxiv-2024-0m62p-v2

Posted

Apr 18, 2024

Charles T. Cox Jr., Reika Shimomura, Jaques T.V.E. Hall, Sean Gao

Conjugation Amplifies Complexity: A Comparison of Problem-Solving Strategies Across the Organic Chemistry Sequence

10.26434/chemrxiv-2024-qfm04

Posted

Apr 18, 2024

Ashish Garg, Himanshu Mishra, Jayati Sarkar, Sudip K. Pattanayek

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

10.26434/chemrxiv-2024-2zt43

Posted

Apr 18, 2024

Devendra Kumar Dhaked, Marc Nicklaus

Tautomeric Conflicts in Forty Small-Molecule Databases

10.26434/chemrxiv-2024-jzpw2-v2

Posted

Apr 19, 2024

Jochen Sieg, Christian Wolfgang Feldmann, Jennifer Hemmerich, Conrad Stork, Frederik Sandfort, Philipp Eiden, Miriam Mathea

MolPipeline : A python package for processing molecules with RDKit in scikit-learn

10.26434/chemrxiv-2024-kd11b

Posted

Apr 19, 2024

Robert Wodraszka, Tucker Carrington

Using a pruned basis and a sparse collocation grid with more points than basis functions to do efficient and accurate MCTDH calculations with general potential energy surfaces

10.26434/chemrxiv-2024-t6dl8

Posted

Apr 19, 2024

Jan Speulmanns, Sascha Bönhardt, Wenke Weinreich, Philipp Adelhelm

Interface-Engineered Atomic Layer Deposition of 3D Li4Ti5O12 for High-Capacity Lithium-Ion 3D Thin-Film Batteries

10.26434/chemrxiv-2024-qhtkh

Posted

Apr 19, 2024

Ji Woong Yu, Sebin Kim, Jae Hyun Ryu, Won Bo Lee, Tae Jun Yoon

Spatio-Temporal Characterization of Water Diffusion Anomalies in Saline Solutions Using Machine Learning Force Field

10.26434/chemrxiv-2024-95c09

Posted

Apr 19, 2024

Rashmi Bordiwala, Ramesh Yamgar

Study of Synthesis , Characterisation and Photocatalytic degradation of Methyl orange using Copper Nanoparticles derived from roots of Averrhoa carambola.

10.26434/chemrxiv-2024-jlz5r

Posted

Apr 22, 2024

Pinwen Cai, Basilius Sauter, Saule Zhanybekova, Dennis Gillingham

A method to identify small molecule/protein pairs susceptible to protein ubiquitination

10.26434/chemrxiv-2024-8v8km

Posted

Apr 22, 2024

Barak Ratzker, Bar Favelukis, Mark Baranov, Yugal Rathod, Avia Greenberg, Or Messer, Dor Goldstein, Alexander Upcher, Vladimir Ezersky, Nitzan Maman, Ido Biran, Varun Natu, Maxim Sokol

Synthesis of Ti1-xWx Solid Solution MAX Phases and Derived MXenes for Sodium-Ion Battery Anodes

10.26434/chemrxiv-2024-lh7lv

Posted

Apr 22, 2024

Parviel Chirsir, Emma H. Palm, Sivani Baskaran, Emma L. Schymanski, Zhanyun Wang, Raoul Wolf, Sarah E. Hale, Hans Peter H. Arp

Grouping strategies for assessing and managing persistent and mobile substances

10.26434/chemrxiv-2024-tn5t5-v3

Posted

Apr 22, 2024

Ádám B. Szirmai, Bónis Barcza, Attila Tajti, Péter G. Szalay

Accuracy of projected atomic virtual orbital space in embedding applications

10.26434/chemrxiv-2024-q05hb-v2

Posted

Apr 22, 2024

Haoyang Wu, A. Mark Payne, Hao-Wei Pang, Angiras Menon, Colin A. Grambow, Duminda S. Ranasinghe, Xiaorui Dong, Alon Grinberg Dana, William H. Green

Towards Accurate Quantum Mechanical Thermochemistry: (1) Extensible Implementation and Comparison of Bond Additivity Corrections and Isodesmic Reactions

10.26434/chemrxiv-2023-4xlj9-v4

Posted

Apr 22, 2024

Lorenzo Cupellini, Michal Gwizdala, Tjaart Kruger

Energetic landscape and terminal emitters of phycobilisome cores from quantum chemical modeling

10.26434/chemrxiv-2024-xz6sg-v2

Posted

Apr 22, 2024

Trent Peters-Clarke, Joshua Coon, Nicholas Riley

Instrumentation at the leading edge of proteomics

10.26434/chemrxiv-2023-8l72m-v2

Posted

Apr 22, 2024

Diksha Garg, Pragya Chopra, Jason W. L. Lee, Denis Tikhonov, Sonu Kumar, Oender Akcaalan, Felix Allum, Rebecca Boll, Alexander A. Butler, Benjamin Erk, Eva Gougoula, Sébastien P. Gruet, Lanhai He, David Heathcote, Ellen Jones, Mehdi M. Kazemi, Jan Lahl, Alexander K. Lemmens, Zhihao Liu, Donatella Loru, Sylvain Maclot, Robert Mason, James Merrick, Erland Müller, Terry Mullins, Christina C. Papadopoulou, Christopher Passow, Jasper Peschel, Marius Plach, Daniel Ramm, Patrick Robertson, Dimitrios Rompotis, Alcides Simao, Amanda L. Steber, Ayhan Tajalli, Atia Tul-Noor, Nidin Vadassery, Ivo S. Vinklarek, Simone Techert, Jochen Küpper, Anouk M. Rijs, Daniel Rolles, Mark Brouard, Sadia Bari, Per Eng-Johnsson, Claire Vallance, Michael Burt, Bastian Manschwetus, Melanie Schnell

Ultrafast dynamics of fluorene initiated by highly intense laser fields

10.26434/chemrxiv-2023-18w5m-v3

Posted

Apr 22, 2024

Maik Tretbar, Julian Schliehe-Diecks, Lukas von Bredow, Kathrin Tan, Martin Roatsch, Jia-Wey Tu, Marie Kemkes, Melf Sönnichsen, Andrea Schöler, Arndt Borkhardt, Sanil Bhatia, Finn Kristian Hansen

Preferential HDAC6 inhibitors derived from HPOB exhibit synergistic antileukemia activity in combination with decitabine

10.26434/chemrxiv-2024-flvmf-v2

Posted

Apr 22, 2024

Deciphering Spin-Activity Relationships of FeN4 Moieties Bridged in Halogenated MXenes for Oxy-gen Reduction

Shuren Zhang, Genban Sun

10.26434/chemrxiv-2024-7cf61-v2

Posted

Apr 22, 2024

Eder G. Lomeli, Brandi Ransom, Akash Ramdas, Daniel Jost, Brian Moritz, Austin D. Sendek, Evan J. Reed, Thomas P. Devereaux

Predicting Reactivity and Passivation of Solid-State Battery Interfaces

10.26434/chemrxiv-2024-bdp43

Posted

Apr 22, 2024

Sebastian Kopp, Ashley Redman, Igor Roncevic, Lisa Schröder, Lapo Bogani, Harry Anderson, Christiane Timmel

Charge and spin transfer dynamics in a weakly coupled porphyrin dimer

10.26434/chemrxiv-2024-5kkhf

Posted

Apr 22, 2024

Matthew Kroonblawd, Amitesh Maiti, Brandon Zimmerman, Brad Steele, Joel Christenson, Ryan Austin, Laurence Fried

Self-Similarity in the Formation of Explosive Hot Spots

10.26434/chemrxiv-2024-j6z40

Posted

Apr 22, 2024

Nonergodic complex medium dynamics affecting protein electron transfer

Dmitry Matyushov

10.26434/chemrxiv-2024-6mnwj

Posted

Apr 22, 2024

Hiroto Iwai, Yasuaki Kimura, Masakazu Honma, Kosuke Nakamoto, Keiichi Motosawa, Takayuki Atago, Kana Asano, Fumitaka Hashiya, Naoko Abe, Keiko Kobayashi, Ryoko Ogisu, Atushi Hashimoto, Keiko Hiraishi, Seiji Saito, Junichiro Yamamoto, Hiroshi Abe

Position-Specific Nucleoside Sugar Modifications in mRNA ORF: Enhancing Translational Function through Complete Chemical Synthesis of mRNA

10.26434/chemrxiv-2024-bwpx6

Posted

Apr 22, 2024

Junyu Cai, Songhua Ma, Wenbin Yi, Jieping Wang

Fabrication of High-Density Microarchitected Tungsten via DLP 3D Printing

10.26434/chemrxiv-2024-pqzct

Posted

Apr 22, 2024

Zhendong Li, Federico Hernández, Christian Salguero, Steven Lopez, Rachel Crespo-Otero, Jingbai Li

Machine learning photodynamics beyond the Frenkel exciton model: Intermolecular vibrations trigger ultrafast singlet fission in pentacene crystal

10.26434/chemrxiv-2024-l21qz

Posted

Apr 22, 2024

Rıza Özçelik, Laura van Weesep, Sarah de Ruiter, Francesca Grisoni

peptidy: A light-weight Python library for peptide representation in machine learning

10.26434/chemrxiv-2024-bm3lv

Posted

Apr 22, 2024

Shoichi Ishida, Tomohiro Sato, Teruki Honma, Kei Terayama

Large Language Models Open New Way of AI-Assisted Molecule Design for Chemists

10.26434/chemrxiv-2024-1p82f

Posted

Apr 22, 2024

Hrishit Banerjee, Markus Aichhorn, Clare P. Grey, Andrew J. Morris

Dynamic correlation driven paramagnetic insulating state and optical properties of the cathode material rhombohedral LiNiO2 at room temperature

10.26434/chemrxiv-2024-3n05d

Posted

Apr 22, 2024

Raul Rojas-Luna, Francisco J. Romero-Salguero, Dolores Esquivel, Souvik Roy

Manipulating the Coordination Structure of Molecular Cobalt Sites in Periodic Mesoporous Organosilica for CO2 Photoreduction

10.26434/chemrxiv-2024-91kw1

Posted

Apr 22, 2024

Yutaro Aimoto, Alexander Parent, Kosei Yamauchi, Ken Sakai

Isolating an Inner-Sphere Adduct of [RuIV(=O)(terpy)(bpy)]2+ and [CeIV(OH)(NO3)5]2− with the Oxo Bonded to the CeIV Center

10.26434/chemrxiv-2024-vlcxx

Posted

Apr 22, 2024

Jiawang Liu, Bihai Ye, Lei Su, kaiting Zheng, Shen Gao

Synergistic Photoredox/Palladium Catalysis Enables Enantioconvergent Cross-Electrophile Esterification with CO2

10.26434/chemrxiv-2024-s9wwt

Posted

Apr 22, 2024

Apurba De, Soumyadip Bhunia, Yichao Cai, Tal Binyamin, Lioz Etgar, Sanford Ruhman

Spectator exciton effects in nanocrystals III: Unveiling the stimulated emission cross section in quantum confined CsPbBr3 nanocrystals

10.26434/chemrxiv-2024-04cx2

Posted

Apr 22, 2024

Hao Gu, Takuro Yokoya, Liqun Kang, Sushila Marlow, Xinlian Su, Manxi Gong, Jay Yan, Yifei Ren, Zhipeng Wang, Xuze Guan, Longxiang Liu, Zhangyi Yao, Luke Keenan, Asakura Hiroyuki, Feng Ryan Wang

Oxygen vacancy formation as the rate-determining step in the Mars-van Krevelen mechanism

10.26434/chemrxiv-2024-nbzhr

Posted

Apr 22, 2024

Alexandre Schoepfer, Jan Weinreich, Ruben Laplaza, Jerome Waser, Clemence Corminboeuf

Cost-Informed Bayesian Reaction Optimization

10.26434/chemrxiv-2024-44ft2

Posted

Apr 22, 2024

Scott Midgley, Sofia Bariami, Matthew Habgood, Mark Mackey

Adaptive Lambda Scheduling: A method for computational efficiency in Free Energy Perturbation simulations

10.26434/chemrxiv-2024-3fxcj

Posted

Apr 22, 2024

Tanja Weil, Seah Ling Kuan, Lujuan Xu, Maria J. S. A. Silva, Jaime A. S. Coelho, Joscha Borho, Nicole Stadler, Holger Barth

1,6-Thiol Addition of Trifunctional N-Alkylpyridinium for Site-selective Dual Functionalization of Proteins

10.26434/chemrxiv-2024-h2xh2

Posted

Apr 22, 2024

zheng zhao, Philip Bourne

Exploring Extended Warheads of Reversible and Irreversible Cysteine-Targeted Covalent Kinase Inhibitors

10.26434/chemrxiv-2024-b0bbz

Posted

Apr 22, 2024

Kyunam Lee, Illia E. Serdiuk, Jihyeon Kim, Dong Joo Min, Hyunji Park, Kisuk Kang, Soo Young Park, Ji Eon Kwon

In situ crosslinkable small molecule organic cathode with self-nanostructuring property for stable and fast-rechargeable batteries

10.26434/chemrxiv-2024-n7grl

Posted

Apr 22, 2024

Vicente Pascual Llorens, Albert Serrà Ramos, Pedro Mazaira-Couce, María Escudero-Escribano, Paula Sebastián-Pascual

Electrochemical surface nanostructuring of copper using fluoride and chloride

10.26434/chemrxiv-2024-6b5pq

Posted

Apr 22, 2024

Sergio Fernández, Eric Assaf, Shahbaz Ahmad, Benjamin Travis, Julia Curley, Nilay Hazari, Mehmed Ertem, Alexander Miller

Room Temperature Formate Ester Transfer Hydrogenation Enables an Electrochemical-Thermal Organometallic Cascade for Methanol Syn-thesis from CO2

10.26434/chemrxiv-2024-q01kl

Posted

Apr 22, 2024

kevin J. Hughes, Magesh Ganesan, Rumiana Tenchov, Kavita A. Iyer, Krittika Ralhan, Leilani Lotti Diaz, Robert E. Bird, Julian Ivanov, Qiongqiong Zhou

Nanoscale materials at work: Mapping emerging applications in energy, medicine, and beyond

10.26434/chemrxiv-2024-s75wv

Posted

Apr 22, 2024

Matthew Adrian, Yunsie Chung, Alan Cheng

Denoising Drug Discovery Data for Improved ADMET Property Prediction

10.26434/chemrxiv-2024-v4jvc

Posted

Apr 22, 2024

Haruka Kusano, Akira Miura, Mikio Higuchi, Yuji Masubuchi

Electrochemical nitrogen reduction reaction to ammonia using perovskite-type oxynitrides BaMO2N (M = Nb, Ta) and enhancement of the activity by acid treatment

10.26434/chemrxiv-2024-2n4xd

Posted

Apr 22, 2024

Anthony Devlin, Felicia Green, Zoltan Takats

Mass spectrometry imaging with trapped ion mobility spectrometry (TIMS) facilitates spatially resolved chondroitin, dermatan and hyaluronan glycosaminoglycan (GAG) oligosaccharide analysis in situ.

10.26434/chemrxiv-2024-2ll7z

Posted

Apr 22, 2024

Nikhil Wilson, Ashwini D Verma, Piyush Ranjan Maharana, Ameeya Bhusan Sahoo, Kavita Joshi

HyStor: An Experimental Database of Hydrogen Storage Properties for Various Metal Alloy Classes

10.26434/chemrxiv-2024-6zkm0

Posted

Apr 22, 2024

Mangish Ghosh, Tirtha Mandal, Mattia Lepori, Joshua Philip Barham, Julia Rehbein, Oliver Reiser

Electrochemical Homo- and Cross-Annulation of Alkynes and Nitriles for the Regio- and Chemoselective Synthesis of 3,6-Diarylpyridines

10.26434/chemrxiv-2024-h5m89

Posted

Apr 22, 2024

Tianqi Xia, Linhong Long, Xuebing Leng, Hui Chen, Liang Deng

Mononuclear Palladium(I) Aryl Complexes Performs Cross-Coupling Reactions with Organic Halides

10.26434/chemrxiv-2024-srrpj

Posted

Apr 22, 2024

Lilli Reißenweber, Edgar Uhl, Frank Hampel, Peter Mayer, Henry Dube

Directionality Reversal and Shift of Rotational Axis in a Hemithioindigo Macrocyclic Molecular Motor

10.26434/chemrxiv-2024-6f898

Posted

Apr 23, 2024

Oxygen Reduction Electrocatalysts in Proton Exchange Membrane Fuel Cells

Gongrui Zhang

10.26434/chemrxiv-2024-0zncc

Posted

Apr 23, 2024

Shweta Mehta, Mirabai Kasabe, Shubhangi Umbarkar, Kavita Joshi

From Digital Blueprint to Chemical Reality: Methanol to Formaldehyde at Ambient Conditions

10.26434/chemrxiv-2024-5ckg0

Posted

Apr 23, 2024

May-Yin (Ashlyn) Low, David Danaci, Callum Sturman, Camille Petit

Quantification of temperature-dependent CO2 adsorption kinetics in Lewatit VP OC 1065, Purolite A110, and TIFSIX-3-Ni for direct air capture

10.26434/chemrxiv-2024-3phh7

Posted

Apr 23, 2024

Iris Smokers, Brent Visser, Wojciech Lipiński, Karina Nakashima, Evan Spruijt

Phase-separated droplets can direct the kinetics of chemical reactions including polymerization, self-replication and oscillating networks

10.26434/chemrxiv-2024-xzl0t

Posted

Apr 23, 2024

Xuexiang He, Jing Tang, Zhuo Wang, Wannian Feng, Qingqing Yan, Yuezhou Wei, Hiroshi Watabe, Wenlong Li, Shunyan Ning, Lifeng Chen

Method and mechanism for efficient radium isolation from bulk thorium based on anion exchange

10.26434/chemrxiv-2024-3c9cq

Posted

Apr 23, 2024

Junna Yan, Mengyu Ma, Feihu Li

Revealing the Roles of Microplastics and Dissolved Organic Matter in Phosphorus Recovery via Struvite Crystallization in Batch and Fluidized-Bed Reactors

10.26434/chemrxiv-2024-cr2vg

Posted

Apr 23, 2024

Luis Mancera, Axel Groß, R. Jürgen Behm

Stability, Electronic Properties and CO Adsorption Properties of Bimetallic PtAg/Pt(111) Surfaces

10.26434/chemrxiv-2024-b0jns

Posted

Apr 23, 2024

Antoniu Bjola, Matteo Salvalaglio

Estimating Free Energy Surfaces and their Convergence from multiple, independent static and history-dependent biased molecular-dynamics simulations with Mean Force Integration.

10.26434/chemrxiv-2024-83h5q-v2

Posted

Apr 23, 2024

Yuta Kimura, Shintaro Kobayashi, Shogo Kawaguchi, Koji Ohara, Yasuhiro Suzuki, Takashi Nakamura, Yasutoshi Iriyama, Koji Amezawa

Modifications of the Charge-Discharge Behaviour of Fe2(MoO4)3 in All-Solid-State Lithium-Ion Batteries

10.26434/chemrxiv-2024-6lwb3-v2

Posted

Apr 23, 2024

László Turi, Bence Baranyi, Ádám Madarász

2-in-1 Phase Space Sampling for Calculating the Absorption Spectrum of the Hydrated Electron

10.26434/chemrxiv-2024-hkqcp-v2

Posted

Apr 23, 2024

Roman Bushuiev, Anton Bushuiev, Raman Samusevich, Corinna Brungs, Josef Sivic, Tomáš Pluskal

Emergence of molecular structures from repository-scale self-supervised learning on tandem mass spectra

10.26434/chemrxiv-2023-kss3r-v2

Posted

Apr 23, 2024

Diāna Stamberga, Jeffrey Einkauf, Meishen Liu, Radu Custelcean

Direct Air Capture of CO2 via Reactive Crystallization

10.26434/chemrxiv-2024-d0q28-v2

Posted

Apr 23, 2024

Austin Bargmann, Marcelo Sousa, Tarek Sammakia

The Synthesis of Nucleotide Diphosphate Uronic Acids via the Coupling of Activated Nucleotides with Uronic Acid-1-Phosphates

10.26434/chemrxiv-2024-0sqdw

Posted

Apr 23, 2024

Sung Sakong, Axel Groß, R. Jürgen Behm

Surface, Interface, Compression and Formation Energies of Bimetallic Ag/Pt(111) and Ag/Pd(111) Surfaces from First Principles

10.26434/chemrxiv-2024-l32rb

Posted

Apr 23, 2024

LEONATO TAMBUA NCHINDA, Zewdneh Genene, Wendimagegn Mammo, Newayemedhin A. Tegegne, Tjaart P. J. Krüger

Unveiling the Thermal Stability of Diketopyrrolopyrrole-Based Terpolymers: A Key Element for Enhanced Efficiency and Stability of Organic Solar Cells

10.26434/chemrxiv-2024-mcv83

Posted

Apr 23, 2024

An explanation for the Rule of Four in Inorganic Materials

Robert Palgrave

10.26434/chemrxiv-2024-sxqwh

Posted

Apr 23, 2024

Jason G. Liang-Lin, Thomas R. Locascio, Alexis Witherspoon, Sean Gao, Joseph Laster, Maggie Tripp, Justin M. Shorb, Charles T. Cox Jr.

How Much? How Fast? A Study of Kinetics and Thermodynamics Through the Lens of Reaction Coordinate Diagrams in Organic Chemistry

10.26434/chemrxiv-2024-n6v02

Posted

Apr 23, 2024

Micaela Homer, Helen Larson, Grant Dixon, Emily Miura-Stempel, Neal Armstrong, Brandi Cossairt

Extremely long-lived charge donor states formed by visible irradiation of quantum dots

10.26434/chemrxiv-2024-8wd6z

Posted

Apr 23, 2024

Yuval Agam, Ambili Ramanthrikkovil Variyam, Nadav Amdursky

Fluorophore Concentration Controls the Homo-FRET Efficiency and Directionality across Proteins both in Solution and in Solid Protein Matrices

10.26434/chemrxiv-2024-xqb4g

Posted

Apr 23, 2024

Emily Nishiwaki, Peter Rice, Ding-Yuan Kuo, Florence Dou, Anthony Pyka, Bryce Reid, Hao Nguyen, Eric Stuve, Simone Raugei, Brandi Cossairt

Active Site Ensembles on Ni2P Surfaces Tune Electrocatalytic Nitrate Reduction Selectivity

10.26434/chemrxiv-2024-f69l0

Posted

Apr 23, 2024

Danila Quarta, David Tobaldi, Carlo Giansante

Prospective Chalcohalide Perovskites: Pursuing the Synthesis of CsBiSCl2 Nanocrystals

10.26434/chemrxiv-2024-d7s84

Posted

Apr 23, 2024

Moto Kikuchi, Tomoki Tadokoro, Takuya Tachibana, Shuichi Suzuki, Takanori Suzuki, Yusuke Ishigaki

Cation-Stacking Approach Enabling Interconversion between Bis(xanthylium) and Its Reduced Species

10.26434/chemrxiv-2024-fd9ws

Posted

Apr 23, 2024

Shiv Shankar Gupta, Shourabh Rav, Devesh Chandra, Upendra Sharma

Photocatalytic Synthesis of unsymmetrical Bis-N-Heterocycles

10.26434/chemrxiv-2024-dz52d

Posted

Apr 23, 2024

Marc Azagra, David Gomez-Cabeza, Alejandro Portela, Gergo Matajsz, Nuria Torras, Elena Martinez, Irene Marco-Rius

Leveraging Magnetic Resonance Imaging to Study Biocompatible Scaffolds Diffusion and Perfusion for Lab-on-a-Chip Systems

10.26434/chemrxiv-2024-w1c2r

Posted

Apr 23, 2024

Ye Wang, Sarah Champagne, Philipp Gemmel, Kevin Skinner, Paul Zimmerman, Alison Narayan

Nature-inspired radical pyridoxal-mediated C–C bond formation

10.26434/chemrxiv-2024-s18q5

Posted

Apr 23, 2024

Jason Z. He, Yuqing Lu, Neha Jain, David G. Churchill, Lu Shin Wong

Evaluation of a fluorescence–based screening assay for the detection of silyl hydrolase activity

10.26434/chemrxiv-2024-5vhzx

Posted

Apr 23, 2024

Maximilian Fleck, Joachim Gross, Niels Hansen

Integrating Entropy Scaling into a Deep Neural Network Architecture to Predict Viscosities

10.26434/chemrxiv-2024-8982t

Posted

Apr 23, 2024

Leif-Thore Deck, Nicole Ferru, Andraž Košir, Marco Mazzotti

Visualizing and understanding batch heterogeneity during freeze-drying using shelf-scale infrared thermography

10.26434/chemrxiv-2024-41r63

Posted

Apr 23, 2024

Nicholas A. Jose, Peace Adesina, Kevin Ballu, Aniket Chitre, Dogancan Karan, Anna Katsarou, Alexander Pomberger, Song Zhai, Alexei Lapkin

A Universal Framework for Fast, Flexible and Fun(ctional) Autonomous Laboratories

10.26434/chemrxiv-2024-990q0

Posted

Apr 23, 2024

Silvia Nuti, Javier Fernández-Lodeiro, José M. Palomo, José Luis Capelo, Carlos Lodeiro, Adrián Fernández-Lodeiro

Bimetallic nanostructures based on Gold branched nanoparticles: The case of Platinum

10.26434/chemrxiv-2024-jr7fn

Posted

Apr 24, 2024

Patrizia Janković, Daniela Kalafatovic

Short catalytic peptides with tunable activity: Cys confers functionality and adaptability

10.26434/chemrxiv-2024-26mkp

Posted

Apr 24, 2024

Luokun Zhang, S. Hessam M. Mehr

Micron-sized soft chemical reactors synthesized via the aerosol phase

10.26434/chemrxiv-2024-3zqw5-v2

Posted

Apr 24, 2024

Daniel Dalland, Linden Schrecker, King Kuok (Mimi) Hii

Auto-VTNA: An Automatic VTNA platform for Determination of Global Rate Equations

10.26434/chemrxiv-2024-ck8c5-v2

Posted

Apr 24, 2024

Farzin Sohraby, Ariane Nunes Alves

Characterization of the bottlenecks and pathways for inhibitor dissociation from [NiFe] hydrogenase

10.26434/chemrxiv-2023-0gs2b-v2

Posted

Apr 24, 2024

Zezhong Sun, Xin Shu, Fuli Ma, Ao Li, Yali Li, Shuang Jin, Yunxia Wang, Xiangdong Hu

Divergent Synthesis of 17-nor-Cephalotane Diterpenoids through Developed Ynol-diene Cyclization

10.26434/chemrxiv-2024-85cxs-v3

Posted

Apr 24, 2024

Gianmarco Terrones, Shih-Peng Huang, Matt Rivera, Shuwen Yue, Alondra Hernandez, Heather Kulik

WS24: A diverse data set for predicting metal-organic framework stability in water and harsh environments with data-driven models

10.26434/chemrxiv-2024-91dbd-v2

Posted

Apr 24, 2024

Sunmoon Yu, Hiroki Yamauchi, Shuo Wang, Abhishek Aggarwal, Junghwa Kim, Botao Huang, Hongbin Xu, Daniel Zheng, Xiao Wang, Haldrian Iriawan, Davide Menga, Yang Shao-Horn

CO2-to-methanol electroconversion on a molecular cobalt catalyst facilitated by acidic cations

10.26434/chemrxiv-2023-20v8p-v2

Posted

Apr 24, 2024

Simeon Ponou, Anja-Verena Mudring

Europium-rich ternary phases with noble metals Eu2M2X (M = Pd, Pt; X = Al, Ga, Ge, Cd), and their structural relationship to the Laves phase Ca2Pt3Al1–xAgx

10.26434/chemrxiv-2024-p4psk-v3

Posted

Apr 24, 2024

Ross MacKenzie, Tomáš Hajdu, John Seed, George Whitehead, Ralph Adams, Nicholas Chilton, David Collison, Eric McInnes, Conrad Goodwin

δ-Bonding and Electron Localisation in Crystalline Divalent Rare Earth Arene Complexes

10.26434/chemrxiv-2024-6twmx-v2

Posted

Apr 24, 2024

Tamal Roy, Eduard Pogorilyy, Chubina Pathma Kumarananthan, Unni Augestad Kvitastein, Marco Foscato, Karl Wilhelm Törnroos, Tom Christian Holm Adamsen, Erwan Le Roux

[45Ti]Ti-DOTA: En route towards aza-macrocyclic 45Ti-based radiopharmaceuticals

10.26434/chemrxiv-2024-0h8z6-v3

Posted

Apr 24, 2024

Haoxin Ye, Xinzhe Zheng, Haoming Yang, Matthew Kowal, Teresa Seifried, Gurvendra Pal Singh, Krishna Aayush, Guang Gao, Edward Grant, David Kitts, Rickey Yada, Tianxi Yang

Cost-Effective and Wireless Portable Device for Rapid and Sensitive Quantification of Micro/Nanoplastics

10.26434/chemrxiv-2023-jnbm1-v2

Posted

Apr 24, 2024

HACHEMI KADRI, Mesk Alshatfa, Feras Z Alsalloum, Abdelbary Elhissi, Anis Daou, Mouhamad Khoder

Albumin Nanoparticles in Cancer Therapeutics: Clinical Status, Challenges, and Future Directions

10.26434/chemrxiv-2024-nsv59

Posted

Apr 24, 2024

Sushant Kumar Behera, Praveen C Ramamurthy

Evaluation performance to assess accurate exchange-correlation functional in van der Waals TMD Materials AB2 (A = Mo, W and B = S, Se and Te)

10.26434/chemrxiv-2024-ccdzh

Posted

Apr 24, 2024

Sushant Kumar Behera, Praveen C Ramamurthy

Assessing the accurate exchange-correlation functional in van der Waals TMD Materials AB2 (A = Nb, Ta and B = S, Se, Te)

10.26434/chemrxiv-2024-xww32

Posted

Apr 24, 2024

Andreas Neusch, Ulf Wiedwald, Iuliia P. Novoselova, Daniel A. Kuckla, Nikolaos Tetos, Sarah Sadik, Philipp Hagemann, Michael Farle, Cornelia Monzel

Semisynthetic Ferritin-based Nanoparticles with High Magnetic Anisotropy for Spatial Magnetic Manipulation and Inductive Heating

10.26434/chemrxiv-2024-6hrm7

Posted

Apr 24, 2024

Nikola Petrović, Graham R. Cumming, Christopher A. Hone, María José Nieves- Remacha, Pablo García-Losada, Óscar de Frutos, C. Oliver Kappe, David Cantillo

Design of Experiments-Based Optimization of an Electrochemical Decarboxylative Alkylation using a Spinning Cylinder Electrode Reactor

10.26434/chemrxiv-2024-996qd

Posted

Apr 24, 2024

Brendan Hall, Michael Keiser

Retrieval Augmented Docking using Hierarchical Navigable Small Worlds

10.26434/chemrxiv-2024-qsdd1

Posted

Apr 24, 2024

Ritesh Kumar, Minh Canh Vu, Peiyuan Ma, Chibueze Amanchukwu

Electrolytomics: A unified big data approach for electrolyte design and discovery

10.26434/chemrxiv-2024-vqtc7

Posted

Apr 24, 2024

Andie Robinsons, Craig McBeth, Ruman Rahman, Richard Hague, Frankie Rawson

Bipolar electrochemical growth of conductive microwires for cancer spheroid integration: A step forward in conductive biological circuitry

10.26434/chemrxiv-2024-rsg76

Posted

Apr 24, 2024

Pankaj V. Khairnar, Chiranjeevi Barreddi, Nakul Telang, Saeed Ahmad, B. Frank Gupton, Douglas A. Klumpp, Michel C. Nuckols

High Yielding, Multigram-Scale Synthesis of TBAJ-876 Fragment, 876A-B

10.26434/chemrxiv-2024-n6zr9-v2

Posted

Apr 24, 2024

Srishti Gupta, Ajin Rajan, Edvin Fako, Tiago Goncalves, Imke Mueller, Jithin John Varghese, Sandip De

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

10.26434/chemrxiv-2024-34mq8

Posted

Apr 24, 2024

Katharine Bancroft, Saheed Ajibade, Johanna Koelbel, Michael Ruggiero, Daniel Mittleman

Terahertz Signatures of the Methane Replacement Reaction in Hydroquinone Clathrates

10.26434/chemrxiv-2024-f52p7

Posted

Apr 24, 2024

Exploration of Multi-Label Classification Techniques for Modelling of Specialty Arabica Coffee Flavour Notes

Sherman Ho

10.26434/chemrxiv-2024-zj1w3-v2

Posted

Apr 24, 2024

Anthony Bogetti, Matthew Zwier, Lillian Chong

Revisiting textbook azide-clock reactions: A “propeller-crawling” mechanism explains differences in rates

10.26434/chemrxiv-2023-h3c60-v5

Posted

Apr 24, 2024

Amrita Manna, Bhavnesh Jangid, Rakesh Pant, Achintya Kumar Dutta

An efficient state-specific frozen natural orbital based equation of motion coupled cluster method for core-ionization energies: theory, implementation and benchmark

10.26434/chemrxiv-2024-9crwq-v2

Posted

Apr 24, 2024

Marco Cominetti, Zoe Goddard, Bethany Hood, Andrew Beekman, Maria O'Connell, Mark Searcey

Borylation via Iridium catalysed C-H activation: a new concise route to duocarmycin derivatives

10.26434/chemrxiv-2024-0p6l8

Posted

Apr 24, 2024

Synthesis and in vitro antibacterial activity evaluation of coumarin-1,3,4-thiadiazoles hybrids

Asrat Ergena

10.26434/chemrxiv-2024-xspb3

Posted

Apr 24, 2024

Max Attwood, Yingxu Li, Irena Nevjestic, Phil Diggle, Alberto Collauto, Muskaan Betala, Andrew J. P. White, Mark Oxborrow

Probing the design rules for densely packed organic triplet media for spin-based quantum devices

10.26434/chemrxiv-2024-3tjqq

Posted

Apr 24, 2024

Bing Han, Hong-Chen Wang, Min-Hao Qi, Tu-Ming Liu, Peng-Fei Zhao, Chang-Yuan Xu, Dong- Tai Xie, Hao-Luo Jiang, Yi-Fan Li, Xiao-Heng Wang

Metal-Free Radical Vicinal Dihalogenation of Olefins Enabled by Synergetic Photocatalytic Energy Transfer and Halogen-Atom Transfer

10.26434/chemrxiv-2024-4bf40

Posted

Apr 24, 2024

Han Wee Ong, Xuan Yang, Jeffery Smith, Rebekah Dickmander, Jason Brown, Tammy Havener, Sharon Taft-Benz, Stefanie Howell, Marcia Sanders, Jacob Capener, Rafael Couñago, Edcon Chang, Andreas Krämer, Nathaniel Moorman, Mark Heise, Alison Axtman, David Drewry, Timothy Willson

More than an Amide Bioisostere: Discovery of 1,2,4-Triazole-containing Pyrazolo[1,5-a]pyrimidine Host CSNK2 Inhibitors for Combatting β-Coronavirus Replication

10.26434/chemrxiv-2024-h2x2b

Posted

Apr 24, 2024

Frederico Duarte, Korentin Morice, Tatiana Ghanem, Dario Puchan Sánchez, Philippe Blanchard, Clara S.B. Gomes, Santiago Herrero, Clement Cabanetos, Cristian Cuerva, José Luis Capelo-Martínez, Carlos Lodeiro

Harnessing Liquid Crystal Attributes of Near-Unit Photoluminescent Benzothioxanthene Photosensitizers: Photophysical Profiling in Solution, Solid State, and Polymer Matrix Embedding

10.26434/chemrxiv-2024-w3kwn

Posted

Apr 24, 2024

Aluminum: The future of Battery Technology

Angad Arora

10.26434/chemrxiv-2024-wnt0j

Posted

Apr 24, 2024

Susmita Sarkar, Anku Guha, Tharangattu Narayanan, Jagannath Mondal

Osmolyte-Induced Modulation of Hofmeister Series

10.26434/chemrxiv-2024-ncl3q

Posted

Apr 24, 2024

Rajwinder Kaur, Stacey Wetmore

Mechanism of Nucleic Acid Phosphodiester Bond Cleavage by Human Endonuclease V: MD and QM/MM Calculations Reveal a Versatile Metal Dependence

10.26434/chemrxiv-2024-66gtp

Posted

Apr 24, 2024

Daniel Mullen, Lucas Braakhuis, Hanna Katariina Knuutila, Jon Gibbins, Mathieu Lucquiaud

Monoethanolamine (MEA) degradation rates in post-combustion CO2 capture plants with the capture of 100% of the added CO2

10.26434/chemrxiv-2024-kfpzf

Posted

Apr 24, 2024

Zhenchuang Xu, Lauren Chua, Avni Singhal, Pranav Krishnan, Jacob Lessard, Benjamin Suslick, Valerie Chen, Nancy Sottos, Rafael Gomez-Bombarelli, Jeffrey Moore

Reactive Processing of Furan-Based Monomers via Frontal Ring-Opening Metathesis Polymerization for High Performance Materials

10.26434/chemrxiv-2024-j38nq

Posted

Apr 24, 2024

Maciej Tobis, Mennatalla Elmanzalawy, Jaehoon Choi, Elżbieta Frąckowiak, Simon Fleischmann

Controlling structure and morphology of MoS2 via sulfur precursor for optimized pseudocapacitive lithium intercalation hosts

10.26434/chemrxiv-2024-7hz4h

Posted

Apr 24, 2024

Wataru Matsuoka, Taihei Oki, Ren Yamada, Tomohiko Yokoyama, Shinichi Suda, Yu Harabuchi, Satoru Iwata, Satoshi Maeda

Virtual Ligand-Assisted Optimization: A Rational Strategy for Ligand Engineering

10.26434/chemrxiv-2024-6www6

Posted

Apr 25, 2024

Diana L. Prado-Romero, Fernanda I. Saldívar-González, Iván López-Mata, Pedro A. Laurel-García, Norberto Sánchez-Cruz, José L. Medina-Franco

De novo design of inhibitors of DNA methyltransferase 1: A critical comparison of ligand- and structure-based approaches

10.26434/chemrxiv-2024-m8q63

Posted

Apr 25, 2024

Theoretical insight into complexation between cyclocarbons and C60 fullerene

Zeyu Liu, Tian Lu

10.26434/chemrxiv-2024-hs2sz

Posted

Apr 25, 2024

Shi-Wu Li, Shi-Jie Zhu, Xue Tian

Intermolecular Formal [2π+2σ] Cycloaddition of Enol Silyl Ethers with Bicyclo[1.1.0]butanes Promoted by Lewis acids

10.26434/chemrxiv-2024-zl8dw

Posted

Apr 25, 2024

CHARMM Molecular Simulation Observations of Carbonaceous Materials as Possible Templates for Prebiotic Nucleic Acid Oligomer Formation

Anna Du, Barnas Monteith

10.26434/chemrxiv-2024-20kpv

Posted

Apr 25, 2024

Md Khairul Amin, Chunchun Ye, Shuhua Pang, Yuancheng Liu, Gary Nichol, Neil McKeown

Triptycene-like naphthopleiadene as a readily accessible scaffold for supramolecular and materials chemistry

10.26434/chemrxiv-2023-k1r08-v2

Posted

Apr 25, 2024

Wei Cao, Jian Wang, Yin Liang, Sijie Wu, Ruotong Deng, Hanjie Zhu

Radiotherapy Mediated Catalytic Prodrug Therapy with Higher Radiochemical Conversion than Hydrated Electrons

10.26434/chemrxiv-2024-p5r35-v2

Posted

Apr 25, 2024

Frances Smith, Declan Meehan, Rhys Griffiths, Harriet Knowles, Peiyu Zhang, Huw Williams, Andrew Wilson, Nicholas Mitchell

Peptide Macrocyclization via Intramolecular Interception of Visible-Light-Mediated Desulfurization

10.26434/chemrxiv-2023-865v6-v3

Posted

Apr 25, 2024

Elena Zender, Danillo Valverde, Robert Neubaur, Sebastian Karger, Alexander Virovets, Michael Bolte, Hans-Wolfram Lerner, Matthias Wagner, Yoann Olivier

Borylation and rearrangement reactions of azasilaanthracenes to afford B,N-doped nanographenes

10.26434/chemrxiv-2024-605dd-v2

Posted

Apr 25, 2024

SURYA PRATAP SINGH, Jiro Karlo, Arto Koistinen, Victor Carrasco Navarro

Tracking Trash to Treasure: In situ monitoring of Single Microbial Cell Oil biosynthesis from Waste Cooking Oil using Raman Reverse Isotope Probing and Imaging

10.26434/chemrxiv-2024-dbrr7

Posted

Apr 25, 2024

Yunosuke Shima, Yuxuan Feng, Atsunori Mori, Kentaro Okano

Total Synthesis of Carbazomycins E and F

10.26434/chemrxiv-2024-wn0cx

Posted

Apr 25, 2024

Anastasia Karnaeva, Anastasia Sholokhova

Validation of the identification reliability of known and assumed UDMH transformation products using gas chromatographic retention indices and machine learning

10.26434/chemrxiv-2024-mfbd6

Posted

Apr 25, 2024

Susmita Kundu, Tanmoy Maity, Suvendu Panda, Ritesh Haldar

Anisotropic porosity and interface synergy enhanced gas permselectivity in heterolayer metal-organic framework membrane

10.26434/chemrxiv-2024-gv3hf

Posted

Apr 25, 2024

Giacomo Salvadori, Benedetta Mennucci

Analogies and differences in the photoactivation mechanism of bathy and canonical bacteriophytochromes revealed by multiscale modeling

10.26434/chemrxiv-2024-zstrb

Posted

Apr 25, 2024

Wataru Ishii, Masaaki Fuki, Eman M Bu Ali, Shunsuke Sato, Bhavesh Parmar, Akio Yamauchi, Catherine Helenna Mulyadi, Masanori Uji, Samara Medina Rivero, Go Watanabe, Jenny Clark, Yasuhiro Kobori, Nobuhiro Yanai

A Macrocyclic Parallel Dimer Showing Quantum Coherence of Quintet Multiexcitons at Room Temperature

10.26434/chemrxiv-2024-dkp4s

Posted

Apr 25, 2024

Tuomas Nurmi, Toni Kiljunen

Quantifying the Seasonal Variation of Environmental Pharmaceutical Residues

10.26434/chemrxiv-2024-rn4m5

Posted

Apr 25, 2024

Shiksha Deswal, Avishek Guin, A T Biju

Lewis Acid-Catalyzed Unusual (4+3) Annulation of para-Quinone Methides with Bicyclobutanes: Access to Oxabicyclo [4.1.1]octanes

10.26434/chemrxiv-2024-5ctgg

Posted

Apr 25, 2024

Se Hwan Park, Carlos Juarez Yescas, Kaustubh Naik, Yingjin Wang, Yuting Luo, Dhanya Puthusseri, Patrick Kwon, Bairav S. Vishnugopi, Badri Shyam, Heng Yang, John Cook, John Okasinki, Andrew Chaung, Xianghui Xiao, Julia Greer, Partha P. Mukherjee, Beniamin Zahiri, Paul Braun, Kelsey Hatzell

Solid-state cathode heterogeneity impact on utilization and fracture dynamics

10.26434/chemrxiv-2024-0hdbp

Posted

Apr 25, 2024

Benjamin Neely, Yasset Perez-Riverol, Magnus Palmblad

Quality Control in the Mass Spectrometry Proteomics Core: a Practical Primer

10.26434/chemrxiv-2024-0m8dm

Posted

Apr 25, 2024

Lucrezia Caselli, Tanja Traini, Samantha Micciulla, Federica Sebastiani, Sebastian Köhler, Emilie Marie Nielsen, Ragna Guldsmed Diedrichsen, Maximilian W. A. Skoda, Martin Malmsten

Antimicrobial peptide coating of TiO2 nanoparticles for boosted antimicrobial effects

10.26434/chemrxiv-2024-lb9hn

Posted

Apr 25, 2024

Computational Large-Scale Screening of Bioorthogonal 1,2,4,5-Tetrazine/trans-Cyclooctene Cycloadditions

Dennis Svatunek

10.26434/chemrxiv-2024-24xcv

Posted

Apr 25, 2024

Haruka Kubo, Shunsuke Konishi, Ryusei Oketani, Takashi Hayashi, Ichiro Hisaki

Transition Behaviors of Isostructural sql-Topological Hydrogen-Bonded Frameworks Composed of Naphthalene, Quinoxaline, and Pyrazinopyrazine Derivatives

10.26434/chemrxiv-2024-3jvf5

Posted

Apr 25, 2024

Thomas Freese, Renate Kat, Suzanne D. Lanooij, Tanja C. Böllersen, C. Maurits De Roo, Nils Elzinga, Meagan Beatty, Brian Setz, Roza R. Weber, Irene Malta, Timea B. Gandek, Arjen Krikken, Peter Fodran, Robert Pollice, Michael M. Lerch

A guidebook for sustainability in laboratories

10.26434/chemrxiv-2023-g3lmq-v4

Posted

Apr 25, 2024

Yun-Peng Chu, Xue-Lin Yue, De-Hai Liu, Jiajia Ma

Asymmetric Synthesis of Chiral-at-Iridium Complexes through Pd-Catalyzed Kinetic Resolution

10.26434/chemrxiv-2024-krgpl-v2

Posted

Apr 25, 2024

Michael Trenerry, Gwendolyn Bailey

Ditopic ligand effects on solution-phase equilibria and electrochemistry of atomically precise copper chalcogenide nanoclusters

10.26434/chemrxiv-2024-h03g8

Posted

Apr 25, 2024

Emily Lythell, Reynier Suardíaz, Philip Hinchliffe, Sofia Oliveira, Marc van der Kamp, James Spencer, Adrian Mulholland

Dynamic Behavior and Substrate Interactions of the Polymyxin Resistance Determinant MCR-1 Investigated by Extended Molecular Dynamics Simulations in the Membrane Environment

10.26434/chemrxiv-2024-81s4k

Posted

Apr 25, 2024

Leticia Vitorazi, Jean-Francois Berret

Mixing order asymmetry in nanoparticle-polymer complexation and precipitation revealed by isothermal titration calorimetry

10.26434/chemrxiv-2024-0ppxl

Posted

Apr 25, 2024

Ke Meng, Alberto Alvarez-Fernandez, Stefan Guldin, Daniel G. Bracewell

A versatile fabrication route for screening block copolymer membranes for bioprocessing

10.26434/chemrxiv-2024-9vqjf

Posted

Apr 25, 2024

Scaling Laws for Optimal Herschel–Bulkley Yield Stress Fluid Flow in Self-Similar Tree-like Branching Networks

Ashish Garg

10.26434/chemrxiv-2024-f0hg7

Posted

Apr 25, 2024

Langqiu Xiao, Jacob Spies, Colton Sheehan, Zichen Zeng, Yunhan Gao, Tianyue Gao, Annika Ehrlacher, Michael Zuerch, Gary Brudvig, Thomas Mallouk

Electron Transfer Dynamics at Dye-Sensitized SnO2/TiO2 Core-Shell Electrodes in Aqueous/Nonaqueous Electrolyte Mixtures

10.26434/chemrxiv-2024-hn590

Posted

Apr 25, 2024

Rumiana Tenchov, Qiongqiong Angela Zhou

Inverse vaccines - Friend, Not Foe: How Inverse Vaccines Tackle Autoimmune Diseases

10.26434/chemrxiv-2024-m8mk5

Posted

Apr 25, 2024

Christian Scott, Sophia Miller, Pierre Moenne-Loccoz, Craig Eliot Barnes, Martina Ralle

Biocompatible Cobalt Oxide Nanoparticles for X-ray Fluorescence Microscopy

10.26434/chemrxiv-2024-9nz6h

Posted

Apr 25, 2024

Niko Vlahakis, Arden Clauss, Jose Rodriguez

Charting electron beam-induced lattice reorientation in molecular nanocrystals

10.26434/chemrxiv-2024-qkm5h

Posted

Apr 25, 2024

Yihuan Lai, Phillip Milner

Paired Electrolysis Enables Reductive Heck Coupling of Unacti-vated (Hetero)Aryl Halides and Alkenes

10.26434/chemrxiv-2024-s20bt

Posted

Apr 25, 2024

Lauren Raguette, Sarah Gunasekera, Rebeca Ventura Diaz, Ethan Aminov, Jason Linzer, Diksha Parwana, Qin Wu, Carlos Simmerling, Maria Nagan

Adjusting the energy profile for CH–O interactions leads to improved stability of RNA stem-loop structures in MD simulations

10.26434/chemrxiv-2024-9rbjw

Posted

Apr 25, 2024

Rananjaya Gamage, Bradley Smith

Fluorescence imaging using deep-red Indocyanine Blue (ICB) a complementary partner for near infrared Indocyanine Green (ICG)

10.26434/chemrxiv-2024-5fwnd

Posted

Apr 25, 2024

Yu Shee, Haote Li, Pengpeng Zhang, Andrea Nikolic, Sanil Sreekumar, Frédéric Buono, Jinhua Song, Timothy Newhouse, Victor Batista

Site-Specific Template Generative Approach for Retrosynthetic Planning

10.26434/chemrxiv-2024-zscw8

Posted

Apr 25, 2024

Francesco Crisanti, Michael Montag, David Milstein, Julien Bonin, Niklas von Wolff

Unlocking Metal-Ligand Cooperative Catalytic Photochemical Benzene Carbonylation: A Mechanistic Approach

10.26434/chemrxiv-2024-749j2-v2

Posted

Apr 25, 2024

Thomas Herzog, Atefeh Habibpourmoghadam, Sonja Locmelis, Antonio Calà Lesina, Sebastian Polarz

Oxygen Vacancy Controlled Hyperbolic Metamaterial based on Indium Tin Oxide (ITO) Nanotubes with Switchable Optical Properties

10.26434/chemrxiv-2024-tcdgv

Posted

Apr 26, 2024

Arne Nisters, Steffen Schleuning, Gerd Buntkowsky, Torsten Gutmann, Marcus Rose

Hyper-crosslinked polyphosphines as microporous macroligands for catalytic CO2 hydrogenation – a systematic study on structure-activity relations

10.26434/chemrxiv-2024-7lkvp

Posted

Apr 26, 2024

Axel Dablanc, Solweig Hennechart, Amélie Perez, Guillaume Cabanac, Yann Guitton, Emilien Jamin, Bernard Lyan, Nils Paulhe, Franck Giacomoni, Guillaume Marti

FragHub: A mass spectral libraries data integration workflow

10.26434/chemrxiv-2024-dc48x-v3

Posted

Apr 26, 2024

Rick S. van den Hurk, Bart Lagerwaard, Nathan Terlouw, Mingzhe Sun, Job Tieleman, Anniek Verstegen, Saer Samanipour, Bob W.J. Pirok, Andrea Gargano

Comprehensive two-dimensional liquid chromatography – high-resolution mass spectrometry for complex protein digest analysis using parallel gradients

10.26434/chemrxiv-2023-n62vd-v2

Posted

Apr 26, 2024

Marc Busicchia, Antoine Roblin, Carla Dubois, Nagy Mekranter, Nicolas Casaretto, Alexis Archambeau

Cycloadditions of 5-Vinyloxazolidine-2,4-diones: A Straightfor-ward Access to the (thio)Hydantoin Scaffold

10.26434/chemrxiv-2024-8x00h

Posted

Apr 26, 2024

Mohsen Khodadadiyazdi, Aiswarya Manohar, Adrian Olejnik, Agata Smułka, Agnieszka Kramek, Mattia Pierpaoli, Mohammad Reza Saeb, Robert Bogdanowicz, Jacek Ryl

Elucidating Charge Transfer Processes and Enhancing Electrochemical Performance of Laser-Induced Graphene via Surface Engineering with Sustainable Hydrogel Membranes: An Electrochemist's Perspective

10.26434/chemrxiv-2024-wff0j

Posted

Apr 26, 2024

Yipu Wang, Jianyu Zhang, Weihao Tu, Lei Wang, Yuan Xie, Jing Zhi Sun, Feihe Huang, Haoke Zhang, Ben Zhong Tang

Narrowband Clusteroluminescence with 100% Quantum Yield Enabled by Through-Space Conjugation of Asymmetric Conformation

10.26434/chemrxiv-2024-692m1

Posted

Apr 26, 2024

Ryan J. Oconnell, Nicholas J. Dolphin, Olaf Wiest, Paul Helquist

Short, Enantioselective Synthesis of Mevalonic Acid

10.26434/chemrxiv-2024-959gm

Posted

Apr 26, 2024

Todor Koev, Hou Hei Chung, Caitlin Wright, Evie Banister, Stephen Robinson, Matthew Wallace

Gut in tube – continuous measurement of metabolic crosstalk between gut microbiota and colonocytes by NMR imaging

10.26434/chemrxiv-2024-dxxmg

Posted

Apr 26, 2024

Amélie BARCZYK, Perrine SIX, Morgane RIVOAL, Claire DEVOS, Xavier DEZITTER, Min-Jeong CORNU-CHOI, Karine HUARD, Erika PELLEGRINI, Stephen CUSACK, Laurent DUBUQUOY, Régis MILLET, Natascha LELEU-CHAVAIN

4-anilinoquinazoline derivatives as the first potent NOD1-RIPK2 signaling pathway inhibitors at the nanomolar range with potential anti-inflammatory activity

10.26434/chemrxiv-2024-mf9mw

Posted

Apr 26, 2024

Christian Pfaendner, Viktoria Korn, Pritom Gogoi, Benjamin Unger, Kristyna Pluhackova

ART-SM: Boosting Fragment-based Backmapping by Machine Learning

10.26434/chemrxiv-2024-mcv45

Posted

Apr 26, 2024

Yi Zheng, Taoyi Chen, Valerie Vaissier Welborn

Preorganized electric fields facilitate ion binding and permeation in voltage-gated sodium channel Nav1.7

10.26434/chemrxiv-2024-cm35v

Posted

Apr 26, 2024

Lukas Ustrnul, Tatsiana Jarg, Martin Jantson, Irina Osadchuk, Lauri Anton, Riina Aav

MatchMass: A Web-Based Tool for Efficient Mass Spectrometry Data Analysis

10.26434/chemrxiv-2024-9j8n7

Posted

Apr 26, 2024

Veera Bruce, Kaveh Farshadfar, Aino Rolig, Kari Laasonen, Petri Pihko

Aliphatic Ketone Claisen Rearrangement: Troubleshooting the Transetherification Step by Identifying a Stable Acid Catalyst

10.26434/chemrxiv-2024-4mn5r

Posted

Apr 26, 2024

Angela F Harper, Simone S Köcher, Karsten Reuter, Christoph Scheurer

Performance metrics for tensorial learning: prediction of Li4Ti5O12 nuclear magnetic resonance observables at experimental accuracy

10.26434/chemrxiv-2024-j0kp2

Posted

Apr 26, 2024

Angelo Frei, Mirco Scaccaglia, Sofia Fulgencio

Exploration of Rhenium Bisquinoline Tricarbonyl Complexes for their Antibacterial Properties

10.26434/chemrxiv-2024-dml88

Posted

Apr 26, 2024

Star-shaped conformers generated by co-evolutionary docking predict cross-fitting glycoprotein trimer pre-fusion interfaces on VHSV fish rhabdovirus

julio coll

10.26434/chemrxiv-2024-xs262

Posted

Apr 26, 2024

Peter Dykeman-Bermingham, Laura-Roxana Stingaciu, Changwoo Do, Abigail Knight

Dynamic Implications of Non-Covalent Interactions in Amphiphilic Single-Chain Polymer Nanoparticles

10.26434/chemrxiv-2024-gtdz8

Posted

Apr 26, 2024

Emily Miura-Stempel, Ashley Oregon, James De Yoreo, Chun-Long Chen, Brandi Cossairt

CeO2 Nanoparticle Doping as a Probe of Active Site Speciation in the Catalytic Hydrolysis of Organophosphates

10.26434/chemrxiv-2024-m905h

Posted

Apr 26, 2024

Laura Carpanedo, Katharina M. Rund, Luca M. Wende, Nadja Kampschulte, Nils Helge Schebb

LC-HRMS analysis of phospholipids bearing oxylipins

10.26434/chemrxiv-2024-tgjlc

Posted

Apr 26, 2024

Hannes Loeffler, Shunzhou Wan, Marco Klähn, Agastya Bhati, Peter Coveney

Optimal Molecular Design: Generative Active Learning Combining REINVENT with Absolute Binding Free Energy Simulations

10.26434/chemrxiv-2024-sr1v6

Posted

Apr 26, 2024

Iori Morita, Adriana Faraone, Kailin Zhang, Roman P. Jakob, Timm Maier, Thomas R. Ward

Directed Evolution of an Artificial Hydroxylase Based on a Thermostable Human Carbonic Anhydrase Protein

10.26434/chemrxiv-2024-vfp2c

Posted

Apr 26, 2024

Florian D'Ambra, Vicent Faucheux, Emmanuel Nicolas, Thibault Cantat, Gerard Gebel, Parviz HAJIYEV

Direct enthalpy measurement for hydrogenation of liquid organic hydrogen carriers by Differential Scanning Calorimetry under H2 pressure

10.26434/chemrxiv-2023-m2k87-v2

Posted

Apr 26, 2024

Jeanne Malet-Villemagne, Jasmina Vidic

Extracellular vesicles in the pathogenesis of Campylobacter jejuni

10.26434/chemrxiv-2024-8b9sz-v2

Posted

Apr 26, 2024

Oscar Gayraud, Bastien Courbière, Frédéric Guégan

Automated exploration of the conformational degrees of freedom along reaction profiles - driving a FASTCAR

10.26434/chemrxiv-2024-rkxh0-v2

Posted

Apr 26, 2024

Aaron Kaplan, Chandra Shahi, Raj Sah, Pradeep Bhetwal, Bikash Kanungo, Vikram Gavini, John Perdew

How does HF-DFT achieve chemical accuracy for water clusters?

10.26434/chemrxiv-2024-s1whk

Posted

Apr 26, 2024

Seong Shik Kim, Daniil A. Kitchaev, Eshaan S. Patheria, Colin T. Morrell, Michelle D. Qian, Jessica L. Andrews, Qizhang Yan, Shu-Ting Ko, Jian Luo, Brent C. Melot, Anton Van der Ven, Kimberly A. See

Cation Vacancies Enable Anion Redox in Li Cathodes

10.26434/chemrxiv-2024-rvpf4

Posted

Apr 26, 2024

Michael Sachs, Liam Harnett-Caulfield, Ernest Pastor, Bernadette Davies, Daniel J. C. Sowood, Benjamin Moss, Andreas Kafizas, Jenny Nelson, Aron Walsh, James R. Durrant

Ligand field states control photocatalytic efficiency of transition metal oxides

10.26434/chemrxiv-2024-2wn0d

Posted

Apr 26, 2024

Shasha Yang, Luz Estefanny Quispe Cardenas, Athkia Fariha, Nada Shetewi, Victor Melgarejo Cazares, Nanyang Yang, Lewis McCaffrey, Nicole Wright, Michael Twiss, Siwen Wang, Stefan Grimberg, Yang Yang

Mitigation of Cyanobacterial Harmful Algal Blooms by Electrochemical Ozonation: From Bench-scale Studies to Field Applications

10.26434/chemrxiv-2024-h3kvt

Posted

Apr 26, 2024

Satoshi Takahashi, Masahito Murai, Yusuke Hattori, Shu Seki, Takeshi Yanai, Shigehiro Yamaguchi

Sulfur-Bridged Diazulenylmethyl Cations: Formation of Charge-Segregated Assembly with High Charge-Carrier Mobility

10.26434/chemrxiv-2024-k45wj

Posted

Apr 26, 2024

Matthias Brauser, Katja Petzold, Christina M. Thiele

Investigating Interaction Dynamics of an Enantioselective Peptide Catalyzed Acylation Reaction

10.26434/chemrxiv-2024-pzs58

Posted

Apr 26, 2024

Bence Balázs Mészáros, Károly Kubicskó, Dávid Dorián Németh, János Daru

Emerging conformational-analysis protocols from the RTCONF-16K reaction thermochemistry conformational benchmark set

10.26434/chemrxiv-2024-s0tcv-v3

Posted

Apr 26, 2024

Gallage H. D. N. Ariyaratne

Mini Review: Scientific Analysis of Radical S-Adenosylmethionine (SAM) Enzymes

10.26434/chemrxiv-2024-pswd0

Posted

Apr 29, 2024

Daniel Gutiérrez-Martín, Marina Parras, Almudena Torres-Pardo, María Hernando, Emilio Matesanz, José María González-Calbet, David Portehault, Áurea Varela

BaNiO3 electrocatalysts for oxygen evolution reaction: the role of synthetic methods

10.26434/chemrxiv-2024-n8bj6

Posted

Apr 29, 2024

Samir F. Matar, Vladimir L. Solozhenko

Novel superhard tetragonal hybrid sp3/sp2 carbon allotropes Cx (x = 5, 6, 7): Crystal chemistry and ab initio studies

10.26434/chemrxiv-2024-x2q9h

Posted

Apr 29, 2024

Gavin Hum, Ezzah M. Muzammil, Yongxin Li, Felipe Garcia, Mihaiela C. Stuparu

Mechanochemical synthesis of corannulene flanked N-heterocyclic carbene (NHC) precursors and preparation of their metal complexes

10.26434/chemrxiv-2024-kzf8v

Posted

Apr 29, 2024

Manuel Pérez-Soto, Javier Ramos-Soriano, Pablo Peñalver, Efres Belmonte-Reche, Michael O'Hagan, Anne Cucchiarini, Jean-Louis Mergny, Carmen Galán, Manuel Carlos López-López, Carmen Thomas, Juan Carlos Morales

DNA G‑Quadruplexes in the genome of Trypanosoma cruzi as potential therapeutic targets for Chagas disease: dithienylethene ligands as effective antiparasitic agents

10.26434/chemrxiv-2024-wkn1x

Posted

Apr 29, 2024

Princekumar Patel, Bhushan Toley

A paper-based device for on-farm colorimetric detection of soil macronutrients

10.26434/chemrxiv-2024-zxmkq

Posted

Apr 29, 2024

Alessia Mori, Mariana Isabel Crespo Monteiro, Filipa Siopa, Giovanni Poli, Julie Oble

Selective C3- or C5-Borylation of Furfural Derivatives: Enabling the Synthesis of Tri- and Tetra-Substituted Furan Analogues

10.26434/chemrxiv-2024-klzjq

Posted

Apr 29, 2024

Fangzhou Niu, Linna Qiao, Heran Huang, Guangwen Zhou, Hao Liu

Role of surface modification on high-voltage phase transition and degradation of layered P2-Na2/3Ni1/3Mn2/3O2 cathode material for Na-ion batteries

10.26434/chemrxiv-2024-4vc56

Posted

Apr 29, 2024

Dielectric properties of strongly coupled hybridized light-matter states

Aleksandr Avramenko

10.26434/chemrxiv-2024-lpfs9

Posted

Apr 29, 2024

Maksymilian Szatko, Weronika Forysiak, Sara Kozub, Tadeusz Andruniów, Roza Szweda

Revealing the effect of stereocontrol on intermolecular interactions between abiotic, sequence-defined polyurethanes and a ligand

10.26434/chemrxiv-2023-14rzc-v2

Posted

Apr 29, 2024

Arthur Hardiagon, François-Xavier Coudert

Multi-Scale Modeling of Physical Properties of Nanoporous Frameworks: Predicting Mechanical, Thermal and Adsorption Behavior

10.26434/chemrxiv-2024-n01cs-v2

Posted

Apr 29, 2024

Angela R. A. Maragno, Adina Morozan, Jennifer Fize, Vincent Artero, Sophie Charton, Muriel Matheron

Thermally integrated photoelectrochemical devices with perovskite/silicon tandem solar cells: a modular approach for scalable direct water splitting

10.26434/chemrxiv-2024-xc4rq-v2

Posted

Apr 29, 2024

Yoshiya Sekiguchi, Polpum Onnuch, Yuli Li, Richard Liu

Migratory Aryl Cross-Coupling

10.26434/chemrxiv-2024-z2z04-v2

Posted

Apr 29, 2024

Josh Kemppainen, Jacob Gissinger, S. Gowtham, Gregory Odegard

LUNAR: Automated Input Generation and Analysis for Reactive LAMMPS Simulations

10.26434/chemrxiv-2024-9tqz2

Posted

Apr 29, 2024

Abdul Zafar, Sandhya Sridhar, Ganka Bineva-Todd, Anna Cioce, Nadia Abdulla, Vincent Chang, Stacy Malaker, David Hewings, Benjamin Schumann

Expanding the repertoire of GalNAc analogues for cell-specific bioorthogonal tagging of glycoproteins

10.26434/chemrxiv-2024-tg4l3

Posted

Apr 29, 2024

Arman Garcia, Michael Shavlik, Michael Harms, Michael Pluth

Structural Deformations in Cucurbit[n]urils: Analysis, Host-Guest Dependence, and Automated Ellipticity Measurements using ElliptiCB[n]

10.26434/chemrxiv-2024-9mxt2

Posted

Apr 29, 2024

Computational design of drugs for Epilepsy using a novel guided evolutionary algorithm for enhanced Blood Brain Barrier permeability

Sekhar Talluri

10.26434/chemrxiv-2024-bfgk0

Posted

Apr 29, 2024

Zujhar Singh, Joseph Chiong, Joseph Ricardo-Noordberg, Saeid Kamal, Marek Majewski

Charge Separation in a Copper(I) Donor-Chromophore-Acceptor Assembly for both Photoanode and Photocathode Sensitization

10.26434/chemrxiv-2024-nqlfh

Posted

Apr 29, 2024

Geun Woong Ryu, Sang Hun Shin, In Wook Song, Ki Chang Kwon, Sun Hwa Park, Jang Yong Lee, Min Sang Kwon

Poly(aryl piperidium)-based AEMs utilizing spirobifluorene as a branching agent

10.26434/chemrxiv-2024-st6vk

Posted

Apr 29, 2024

Nicholaus Prasetya, Hasan Can Gülbalkan, Seda Keskin, Christof Wöll

Investigation of MOF-525 and post-metalated MOF-525 as nanofillers in mixed matrix membranes for CO2 separation

10.26434/chemrxiv-2024-vzmm8

Posted

Apr 29, 2024

Yasuhiro Kohsaka, Kaho Toyama, Moe Kawauchi

Fast and Selective Main-Chain Scission of Vinyl Polymers using the Domino Reaction in the Alternating Sequence for Trans-esterification

10.26434/chemrxiv-2024-863zk

Posted

Apr 29, 2024

Vivek W. Bhoyare, Asish Bera, Vincent Gandon, Nitin T. Patil

Gold-Catalyzed Alkoxy-Carbonylation of Organohalides

10.26434/chemrxiv-2024-d0ng4

Posted

Apr 29, 2024

Benedek Stadler, Nikolaus Gorgas, Stuart Elliot, Mark Crimmin

Dyotropic Rearrangement of an Iron–Aluminium Complex

10.26434/chemrxiv-2024-7vlzq

Posted

Apr 29, 2024

Elena Subbotina, Paul Anastas

Disulfide-based poly-pseudorotaxanes with locked and on demand unlocked degradability

10.26434/chemrxiv-2024-ztpdg

Posted

Apr 29, 2024

Bailey Bouley, Wen Zhou, Leonel Griego, Liviu Mirica

Kinetics and Thermodynamics of the Oxidative Addition of Aryl Bromides at Palladium(I) to Form Palladium(III) Complexes

10.26434/chemrxiv-2024-lb1h3

Posted

Apr 29, 2024

Léonard Bezinge, Andrew J. deMello, Chih-Jen Shih, Daniel Ashley Richards

Quantitative reagent monitoring in paper-based electrochemical rapid diagnostic tests

10.26434/chemrxiv-2024-q4qt7-v2

Posted

Apr 29, 2024

Giorgia La Barbera, Marshal Spenser Shuler, Søren Hammershøj Beck, Per Holger Ibsen, Lars Joachim Lindberg, John Gàsdal Karstensen, Lars Ove Dragsted

Development of an untargeted DNA adductomics method by ultra-high performance liquid chromatography coupled to high-resolution mass spectrometry

10.26434/chemrxiv-2021-pvr0m-v4

Posted

Apr 29, 2024

Josh Dunn, Joe Crossley-Lewis, Andrew McCluskey, Fiona Jackson, Corneliu Buda, Glenn Sunley, Adrian Mulholland, Neil Allan

Diffusion Mechanisms and Preferential Dynamics of Promoter Molecules in ZSM-5 Zeolite

10.26434/chemrxiv-2024-r3lpq-v2

Posted

Apr 29, 2024

Tim Gould, Bun Chang, Stephen Dale, Stefan Vuckovic

Transferable diversity – a data-driven representation of chemical space

10.26434/chemrxiv-2023-5075x-v3

Posted

Apr 29, 2024

Jasper Schuurmans, Tom Masson, Stefan Zondag, Simone Pilon, Nicola Bragato, Miguel Claros, Tim den Hartog, Francesc Sastre, Jonathan van den Ham, Pascal Buskens, Giulia Fiorani, Timothy Noel

Light-assisted carbon dioxide reduction in an automated photoreactor system coupled to carbonylation chemistry

10.26434/chemrxiv-2024-sz6ng

Posted

Apr 30, 2024

Youssef Abdelhamid Mabrouk, Nehzat Safaei, Diddo Diddens, Felix Hanke, Johan Carlsson, Andreas Heuer

Reactive molecular dynamics simulations of Lithium-ion battery electrolyte degradation

10.26434/chemrxiv-2024-bd6mh

Posted

Apr 30, 2024

Marc Alías-Rodríguez, Miquel Huix-Rotllant

Control of iron(II)-tris(2,2'-bipyridine) light-induced excited-state trapping via external electromagnetic fields

10.26434/chemrxiv-2024-nqgk1

Posted

Apr 30, 2024

Daryl Guthrie, John Saathoff, Rajkumar Sahani, Aline Nunes De Souza, Daniel Cook, Samuel Hochstetler, Justina Burns, Roudabeh Moazeni-Pourasil, Janie Wierzbicki, Saeed Ahmad, Michael Laidlaw, B. Frank Gupton, Charles Shanahan, Douglas Klumpp, limei jin

Synthetic process development of (R)-(+)-1,2-epoxy-5-hexene: an important chiral building block

10.26434/chemrxiv-2024-fj7mp

Posted

Apr 30, 2024

Naeem Asad, Michael Lyons, Shirley Muniz Machado Rodrigues, Justina Burns, Thomas Roper, George Laidlaw, Saeed Ahmad, B. Frank Gupton, Douglas Klumpp, limei jin

Practical synthesis of 7-bromo-4-chloro-1H-indazol-3-amine: an important intermediate to Lenacapavir

10.26434/chemrxiv-2024-2c6v2

Posted

Apr 30, 2024

Harrison R. Pearce, Byron W. Purse, Andrew L. Cooksy

Explicit solvation modeling in the accurate TD-DFT prediction of absorption spectra for natural nucleobases and fluorescent nucleobase analogues

10.26434/chemrxiv-2024-37crl-v2

Posted

Apr 30, 2024

Magnus Strandgaard, Julius Seumer, Jan Halborg Jensen

Discovery of molybdenum based nitrogen fixation catalysts with genetic algorithms

10.26434/chemrxiv-2024-p835f-v2

Posted

Apr 30, 2024

Finnee 2024 – a Matlab toolbox for untargeted analysis of LC-HRMS datasets with MS1 scans acquired as continuous scans.

Guillaume Erny

10.26434/chemrxiv-2024-1zk33

Posted

Apr 30, 2024

Kaylin Fosnacht, Jyoti Sharma, Pier Alexandre Champagne, Michael Pluth

Transpersulfidation or H2S Release? Understanding the Landscape of Persulfide Chemical Biology

10.26434/chemrxiv-2024-sp7m4

Posted

Apr 30, 2024

Dylan Anstine, Roman Zubatyuk, Olexandr Isayev

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

10.26434/chemrxiv-2023-296ch-v2

Posted

Apr 30, 2024

Ardalan Hayatifar, Simon Gravelle, Beatriz D. Moreno, Valerie A. Schoepfer, Matthew B.J. Lindsay

Probing Atomic-Scale Processes at the Ferrihydrite-Water Interface With Reactive Molecular Dynamics

10.26434/chemrxiv-2024-35bkm-v2

Posted

Apr 30, 2024

Nicholas Kuehl, Hieu Pham, Joseph Ault, Michael Taylor

Cationic, Aromatic Acyl Donors for Directing Protein Acylation Using non-Covalent Interactions

10.26434/chemrxiv-2024-rp751

Posted

Apr 30, 2024

Nikita Ankudinov, Nikita Alexeev, Evgeniya Podyacheva, Denis Chusov, Konstantin Lyssenko, Dmitry Perekalin

Rhodium-catalyzed insertion of nitrenes into B–H bonds

10.26434/chemrxiv-2024-9v7s3

Posted

Apr 30, 2024

Daniel King, Daniel Grzenda, Ray Zhu, Nathaniel Hudson, Ian Foster, Laura Gagliardi

Deep Learning for Molecular Orbitals

10.26434/chemrxiv-2024-cvhtp

Posted

Apr 30, 2024

Benedikt Baumgartner, Viktorija Glembockyte, Alberto J. Gonzalez-Hernandez, Abha Valavalkar, Robert J. Mayer, Lucy L. Fillbrook, Adrian Müller-Deku, Jinhua Zhang, Florian Steiner, Christoph Gross, Martin Reynders, Hermany Munguba, Anisul Arefin, Armin Ofial, Jonathon E. Beves, Theobald Lohmueller, Benjamin Dietzek-Ivanšic, Johannes Broichhagen, Philip Tinnefeld, Joshua Levitz, Oliver Thorn-Seshold

A general method for near-infrared photoswitching in biology, demonstrated by the >700 nm photocontrol of GPCR activity in brain slices

10.26434/chemrxiv-2024-vm4n3

Posted

Apr 30, 2024

Liangwei Ma, Yiwei Liu, Tao Jiang, Lei Zhou, Qiaochun Wang, He Tian, Xiang Ma

Ion-Radical Mediated Multi-Color Ultra-Long Afterglow Materials

10.26434/chemrxiv-2024-35nc4

Posted

Apr 30, 2024

Jie Lin, Mingyuan Xu, Hongming Chen

Diff-Shape: A Novel Constrained Diffusion Model for Shape based De Novo Drug Design

10.26434/chemrxiv-2024-km0h1

Posted

Apr 30, 2024

Kio Kawata, Shoji Iguchi, Shimpei Naniwa, Tsunehiro Tanaka, Masamu Nishimoto, Kentaro Teramura

Ag co-catalyst prepared by ultrasonic reduction method for efficient photocatalytic conversion of CO2 with H2O using ZnTa2O6 photocatalyst

10.26434/chemrxiv-2024-1j428

Posted

Apr 30, 2024

Shuaixin Fan, Weiping Wu, Yachun Su, Xuanzhen Han, Zhixin Wang, Jin Zhu

Co(III)-Catalyzed Coupling of Enaminones with Oxadiazolones for Imidazole Synthesis

10.26434/chemrxiv-2024-5k9kg

Posted

Apr 30, 2024

Which graphene is optimal for nitrogen reduction and activation? - A DFT study with V-SAC on graphene

Ashakiran Maibam

10.26434/chemrxiv-2024-bf7bz

Posted

Apr 30, 2024

Niklas Geue, Markus Freiberger, Stefan Frühwald, Andreas Görling, Thomas Drewello, Perdita Barran

Conformational Dynamics and Energetics of Carbon Nanohoops and their Ring-In-Ring Complexes

10.26434/chemrxiv-2024-gd442

Posted

Apr 30, 2024

Jakob Dahl, Ethan Curling, Matthias Loipersberger, Jason Calvin, Martin Head-Gordon, Emory Chan, Paul Alivisatos

Precursor Chemistry of Lead Bromide Perovskite Nanocrystals

10.26434/chemrxiv-2024-m6z37

Posted

Apr 30, 2024

Yingji Zhao, Liyang Zhu, Yunqing Kang, Cheng-Hui Shen, Xiangyang Liu, Dong Jiang, Lei Fu, Olga Guselnikova, Lijin Huang, Xiaokai Song, Toru Asahi, Yusuke Yamauchi

Nanoengineering Multilength Scale Porous Hierarchy in Mesoporous Metal-Organic Framework Single Crystals

10.26434/chemrxiv-2024-n1j2k

Posted

Apr 30, 2024

Qiqiang Xie, Thomas Tugwell, Jiahao Li, Peng Liu, Guangbin Dong

Enantioconvergent carbenoid insertion into carbon−boron bonds

10.26434/chemrxiv-2024-zmmdp

Posted

Apr 30, 2024

Mohsen Pourmousa, Sankalp Jain, Elena Barnaeva, Wengong Jin, Joshua Hochuli, Zina Itkin, Travis Maxfield, Cleber Melo-Filho, Andrew Thieme, Kelli Wilson, Carleen Klumpp-Thomas, Sam Michael, Noel Southall, Tommi Jaakkola, Eugene Muratov, Regina Barzilay, Alexander Tropsha, Marc Ferrer, Alexey Zakharov

AI-driven discovery of synergistic drug combinations against pancreatic cancer

10.26434/chemrxiv-2024-zv92k

Posted

Apr 30, 2024

Kassandra Sedillo, Flora Fan, Robert Knowles, Abigail Doyle

Cooperative Phosphine-Photoredox Catalysis Enables N–H Activation of Azoles for Intermolecular Olefin Hydroamination

10.26434/chemrxiv-2024-cpspw

Posted

Apr 30, 2024

Michael Kühl, Daniel Aagren Nielsen, Sergey M. Borisov

In-vivo Lifetime Imaging of the Internal O2 Dynamics in Corals with NIR-emitting Sensor Nanoparticles

10.26434/chemrxiv-2024-m6kj8

Posted

Apr 30, 2024

Anirban Ghoshal, Álvaro Magalhães, Kesatebrhan Asressu, Mohammad Hossain, Matthew Todd, Timothy Willson

Identification of Dihydropyrazolo[1,5-a]pyrazin-4(5H)-ones as Cyclic Products of Beta-Amidomethyl Vinyl Sulfone Alphavirus Cysteine Protease Inhibitors

10.26434/chemrxiv-2024-wh6tp

Posted

Apr 30, 2024

Aleksandra Antevska, Kayla A. Hess, Connor C. Long, Ethan J. Walker, Joshua H. Jang, Riellie J. DeSoto, Kristi L. Lazar Cantrell, Lauren E. Buchanan, Thanh D. Do

Deciphering the Molecular Dance: Exploring the Dynamic Interplay Between Mouse Insulin B9-23 Peptides and Their Variants

10.26434/chemrxiv-2024-hxbfm

Posted

Apr 30, 2024

Jan Wollschläger, Floriane Montanari

Solvmate - A hybrid physical/ML approach to solvent recommendation leveraging a rank-based problem framework

10.26434/chemrxiv-2024-t8882

Posted

Apr 30, 2024

Xibo Zhang, Xiang Yu, Rafael G. Mendes, Peter Matvija, Angela E.M. Melcherts, Chunning Sun, Xinwei Ye, Bert M. Weckhuysen, Matteo Monai

Highly Dispersed ZnO Sites in a ZnO/ZrO2 Catalyst Promote the CO2-to-Methanol Reaction

10.26434/chemrxiv-2024-93gtw

Posted

Apr 30, 2024

Jinhang Chen, John Li, Weiyin Chen, Kevin Wyss, Yi Cheng, Qiming Liu, Obinna Onah, James Tour

Boron Nitride Nanotube and Nanosheet Synthesis by Flash Joule Heating