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Earth, Space, and Environmental Chemistry

Developing a weight-of-evidence methodology for persistence assessment of substances in the environment

Christopher B. Hughes, Megan Griffiths, Simon Cook, Dik van de Meent, John Parsons, Delina Lyon, Amelie Ott

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Theoretical and Computational Chemistry

Multi-level QTAIM-Enriched Graph Neural Networks for Resolving Properties of Transition Metal Complexes

Santiago Vargas, Winston Gee, Anastassia Alexandrova, Abigail Doyle

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Theoretical and Computational Chemistry

Free Energy Molecular Dynamics Analysis of pH Sensitivity in Coiled-Coil Peptide Secondary Structure

Yuanming Song

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Polymer Science

Calculations of number-average functionality, polymerization degree, molecule weight and gel-point for stepwise polymerization

Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models

Qiyuan Zhao, Yunhong Han, Duo Zhang, Jiaxu Wang, Peichen Zhong, Taoyong Cui, Bangchen Yin, Yirui Cao, Haojun Jia, Chenru Duan

664

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Organometallic Chemistry

Nickel-Mediated Radical Capture: Evidence for a Concerted Inner-Sphere Mechanism

Ethan Spielvogel, Jonathan Yuan, Norah Hoffmann, Tianning Diao

446

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Nanoscience

Hard-wired Solid-state Bioelectronic Micropore Devices: Permanent Metal-Protein-Metal Junction Proof-of-Concept

Sudipta Bera, Eran Mishuk, Ping’an Li, Sourav Das, Sigal Keshet, Sharon Garusi, Leonid Tunik, Eran Edri, Yoram Selzer, Israel Pecht, Ayelet Vilan, Mordechai Sheves, David Cahen

148

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Catalysis

The Role of the Unusual 2-Tyr-1-carboxylate Non-heme Iron Motif in the Mechanism of N,N-Dimethylformamidase

David W. Kastner, Clorice R. Reinhardt, Husain Adamji, Terence S. Oscar-Okpala, Ilia Kevlishvili, Yuriy Román-Leshkov, Heather J. Kulik

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Biological and Medicinal Chemistry

Synthesis of Bioorthogonal Mycolic Acids: Chemoselective Reduction of β-Ketoesters Containing a Terminal Alkyne Using the Noyori Catalyst

Paulin Rollando, Emilie Lesur, Dominique Urban, Gilles Doisneau, Dominique Guianvarc'h, Yann Bourdreux

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Biological and Medicinal Chemistry

Time-Resolved Analysis of Protein-Protein Ensembles using a Destabilizing Domain (TRAPPED) to map dynamic interactions of SARS-CoV-2 nsp15

Crissey Cameron, R. Mason Clark, Adam M Metts, Runze M Jiang, Toya D Scaggs, Kwangho Kim, Gary A Sulikowski, Lars Plate

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Physical Chemistry

Decoding Temperature-Dependent Conformer Populations and Dipole Moments in Liquid Ethylene Glycol with Classical and Machine-Learned Potentials

Anjali Gaur, Nikhil V. S. Avula, Sundaram Balasubramanian

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Catalysis

Catalytic Enantioselective α-Allenylation of Acetonitrile

Aditya Chakrabarty, Santanu Mukherjee

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Inorganic Chemistry

Synthesis and Radiation Damage of Vacancy-Ordered Double Perovskites, ((NH4)(1-x)FAx)2SnBr6

Prajna Bhatt, Theo Stucky de Quay, Yuhan Liu, Tim Evans, Orfhlaith McCullough, Nathalie Fernando, Curran Kalha, Robert Palgrave, Anna Regoutz

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Theoretical and Computational Chemistry

Comparative Chemical Space Analysis of Pesticides and Substances with Genotoxicity Data

Daniel H. Foil, Jeannette König, Kristin Herrmann, Roxane Axel Jacob, Carsten Kneuer, Johannes Kirchmair

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Analytical Chemistry

Capturing Current Practices and Characterizing Measurement Reproducibility for Seized Drug Analysis using Ambient Ionization Mass Spectrometry – an Interlaboratory Study

Edward Sisco, Dennis D. Leber, Arun S. Moorthy

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Theoretical and Computational Chemistry

Metabolite Identification Data in Drug Discovery: Site-of-Metabolism Annotation, Analysis, and Exploration for Machine Learning

Ya Chen, Susanne Winiwarter, Roxane Axel Jacob, Marie Ahlqvist, Angelica Mazzolari, Filip Miljković, Johannes Kirchmair

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Materials Science

Binding and activation of dihydrogen and other small molecules in a dirhodium paddle wheel unit based three-dimensional porous coordination polymer: FTIR and computational studies

Peter Georgiev, Nikola Drenchev

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Chemical Engineering and Industrial Chemistry

Toward Low-Energy Direct-Air Capture by Reversible Proton-Intercalation Mediated Alkalization

Paul Rozzi, JeongA Lee, Vu Do, Timothy Arthur, Charles Roberts, Kyle Smith

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Biological and Medicinal Chemistry

Development and characterization of the first selective class IIb histone deacetylase degraders

Shiyang Zhai, Irina Honin, Linda Schäker-Hübner, Maria Hanl, Lukas Jacobi, Finn Dressler, Dominika Ewa Pieńkowska, Philipp König, Jan Gerhartz, Rabea Voget, Gerd Bendas, Michael Gütschow, Felix Meissner, Björn Burckhardt, Radosław P. Nowak, Christian Steinebach, Finn Kristian Hansen

746

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Inorganic Chemistry

Dimer Formation of a Phthalocyanine and its Iron Complex in Solid State and in Solution

Maximilian Schrodt, Joachim Ballmann, Markus Enders

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Physical Chemistry

Crystal optics select weak response of ultrafast crystallography of the Photoactive Yellow Protein

Samuel Perrett, Alisia Fadini, Christopher D.M. Hutchison, Hazel Rycroft, Sayantan Bhattacharya, Dmitry Morozov, Srinivasan Muniyappan, Tek Narsingh Malla, Dmitry Khakhulin, Oleksii Turkot, Hazem Yousef, Joana Valerio, Mads Bregenholt Jakobsen, Mykola Biednov, Yifeng Jiang, Huijong Ha, Fabio Dall'Antonia, Doriana Vinci, Michael Größler, José Licón-Saláiz, Florian Griese, Samuel Flewett, Joachim Schulz, Anton Barty, Christopher Milne, Marius Schmidt, Gerrit Groenhof, Jasper J. van Thor

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Biological and Medicinal Chemistry

Covalent fragment screening to inhibit the E3 ligase activity of bacterial NEL enzymes SspH1 and SspH2

Cassandra R. Kennedy, Katherine A. McPhie, Aini Vuorinen, Jane Dudley-Fraser, Diego Esposito, Sarah Maslen, Jonathan Pettinger, J. Mark Skehel, Jacob Bush, David House, Katrin Rittinger

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Theoretical and Computational Chemistry

Mapping Boryl Radical Properties and Reactivity Using Ma-chine Learning: the B-rad and React-B-rad maps

Beatriz Peñín, Nil Sanosa, Cecilia Merino-Robledillo, Aimara García-Camacho, Diego Sampedro, Julian Hueffel, Ignacio Funes-Ardoiz

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Theoretical and Computational Chemistry

Undirected exploration of binding pockets with Flexible Topology

Fatemeh Fathi Niazi, Seungmin Yoon, Khadim Mbacke, Alex Dickson

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Catalysis

Photocatalytic Activity of Ionic Carbon Nitrides is Governed by Cation-Modulated Dark Exciton Dynamics

Konar Arindam, Johannes Liessem, Changbin Im, Mohamed M. Elnagar, Dariusz Mitoraj, Pratibha Saini, Igor Krivtsov, Sarah Jasmin Finkelmeyer, Martin Presselt, Timo Jacob, Radim Beranek, Benjamin Dietzek-Ivanšić

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Inorganic Chemistry

Exogenic and endogenic tuning of intrusion pressure in zinc imidazolate frameworks

Andrea Le Donne, Josh D. Littlefair, Eder Amayuelas, Marco Tortora, Sandeep Kumar Sharma, Jaideep Mor, Sebastiano Merchiori, Paweł Zajdel, Alice Piantavigna, Gianmarco Sigolo, Yaroslav Grosu, Simone Meloni

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Physical Chemistry

Directly Measuring the Connectivity between Isoenergetic Light-Harvesting Antennas in Plant Photosystem II at Physiological Temperature

Hoang Long Nguyen, Kai Zhong, Thanh Nhut Do, Parveen Akhtar, Petar H. Lambrev, Thomas L. C. Jansen, Jasper Knoester, Stefano Caffarri, Howe-Siang Tan

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Catalysis

Polymer-modified catalyst supports as tailored local solvation environments to control reaction selectivity in liquid-phase chemical processes

David Moses, Xuyang Qin, Shreyas Pathreeker, Sonia Julius, Ian Hosein, Shikha Nangia, Theodore Walker

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Analytical Chemistry

Differential Melting Voltage by Tandem-Trapped Ion Mobility Spectrometry: Glycan Branching Influences Glycoprotein Stability

Mengqi Chai, Christian Bleiholder, Fanny C. Liu

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Organic Chemistry

Controlling Selectivity in Electrochemical Conversion of Organic Mixtures through Dynamic Control of Electrode Microenvironments

Ricardo Mathison, Elina Rani, Amelia M. Rose, Fjona Prendi, Casey K. Bloomquist, Miguel A. Modestino

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Physical Chemistry

Spin-Correlated Radical Pairs as Magnetic Switches for Controlling Emissive Triplet States via Triplet–Triplet Energy Transfer

Neo Lin, Madalyn J. Zagajowski, Tatiana V. Esipova, Tomoyasu Mani

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Organic Chemistry

Photocatalytic Polyene Cyclization to Cyclopentyl Thioethers with Consecutive Quaternary Centers in Fluorinated Alcohols

Nicolás Rascón, Aniruddha Biswas, Tanja Gulder

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Biological and Medicinal Chemistry

A Non-Covalent Click-to-Release Strategy to Control Bond Cleavage and Prodrug Activation

Xuancheng Fu, Bowen Xu, Suman Maity, Michelle Wu, Luke G. Westbrook, Katie Edwards, Atanu Acharya, Xiaoran Hu

437

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Biological and Medicinal Chemistry

A Chemo-Enzymatic Platform for Furanolide Synthesis and Functional Exploration

Xiaoqi Ji, Manuel Einsiedler, Paul M. D'Agostino, Jennifer Herrmann, Rolf Müller, Tobias Gulder

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Theoretical and Computational Chemistry

Artificial Intelligence for Direct Prediction of Molecular Dynamics Across Chemical Space

Fuchun Ge, Pavlo O. Dral

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Physical Chemistry

Quantitative consistency between the intensity and phase-resolved sum frequency generation vibrational spectra of the air/neat-water interface

Hongfei Wang, Li Zhang, Bo-Jun Zhao, Jin-Hua Jiang

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Physical Chemistry

Sub-1 cm-1 high-resolution broadband sum-frequency generation vibrational spectroscopy (HR-BB-SFG-VS) with significantly improved sensitivity and signal-to-noise ratio (SNR)

Hongfei Wang, Li Zhang, Luo-Zhou Chen, Bo-Jun Zhao, Ze-Kun Zhang, Jing-Ming Cao, Hui Wang, Xiao-Hua Hu, Xing-Xing Peng, An-An Liu, Zheng-Tang Liu

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Analytical Chemistry

Comparative Analysis of Proteoform Clean-Up Methods for Improved Top-Down Proteomics

Alyssa Williams, Kendalyn Firenza, Amy Carfagno, Jake Kline, Luca Fornelli

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Polymer Science

Rational Design of Cationic Nanogels with Serum Tolerance for Efficient siRNA Delivery and Antitumor Therapy

Yifan Gao, Yuening Qiu, Hongyang Zhao, Yilei Yu, Mingwei Wang, Xuhong Guo, Martien A. Cohen Stuart, Junyou Wang

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Materials Chemistry

Rapid aerosol-phase synthesis of covalent organic framework coatings

Luokun Zhang, Junyi Chen, S. Hessam M. Mehr

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Catalysis

Electron Donor-Acceptor Complex-Driven Strategy Enables Initiation of Photoiniferter RAFT Polymerization from Amines, Carboxylic Acids and Alcohols

Andrei A. Leushukou, Vladislav A. Badyoukov, Maksim I. Hulnik, Sergei V. Kostjuk

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Organometallic Chemistry

Synthesis of Cyclopentadienyl Rhodium Catalysts by Co-Cyclization of Two Different Alkynes

Andrey Kolos, Yulia Nelyubina, Maria Godovikova, Dmitry Perekalin

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Analytical Chemistry

Online monitoring of Lanthanide species with combined spectroscopy in flowing aqueous aerosol systems

Garrett LeCroy, Qiufeng Yang, Micah Raab, Ruchi Gakhar, Ammon Williams

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Theoretical and Computational Chemistry

Sub-Nanometer Confinement Suppresses Autoionization of Water

Saswata Dasgupta, Suman Saha, Francesco Paesani

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Analytical Chemistry

Real-time Monitoring of the Reversible Capture and Release of CO2 on Anthraquinone and Riboflavin-Modified Graphitic Electrodes using ATR-SEIRAS

Abdur-Rahman Siddiqui, Joel Roberts, Jeanne N’Diaye, Alan Ferris, Kristin Martin, Rohit Bhargava, Jahan Dawlaty, Steven Zimmerman, Veronica Augustyn, Joaquín Rodríguez-López

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Biological and Medicinal Chemistry

Physicochemical Interactions of Nano carriers in Plasma: Possible Impacts on Their Cell Uptake

Onur Kerem Polat, Mehmet Polat, Tugce Guliev, Hurriyet Polat

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Theoretical and Computational Chemistry

Application of perovskite type oxide materials to highly sensitive piezoelectric elements for finger-tip blood pressure monitoring

hirofumi kakemoto

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Organic Chemistry

Regiocontrolled cleavage of dialkyl ethers using regenerative borates as a sustainable alternative to boron trichloride

Theodora Leventis, Noah Veatch, Florence Williams

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Analytical Chemistry

Structural elucidation of phosphatidylcholines via radical-directed dissociation of [M + CuII + anion]+ ion types

Zunaira Naeem, Tingting Yan, Julia Bonney, Boone Prentice

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Materials Science

Direct Laser Writing of Au Top Contacts on WSe2 for High-Speed Photodetection

William Roberts, Markus Strienz, ata Bozkurt, Andreas Schnepf, Kai Braun, Marcus Scheele

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Biological and Medicinal Chemistry

Towards smart insulin development bearing rigid synthetic-diboronate chemistry applying de novo Protein Specific Modification

Shay Laps, Danny Hung-Chieh Chou

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Materials Chemistry

Lifting Triplet State Degeneracy through Organic Cation Driven Structural Perturbation to Modulate Luminescence of Sb3+-Doped Layered Double Perovskite

Anuraj Kshirsagar, John Michael Lane, Rachel Cooper, Bruno Donnadieu, Neeraj Rai, MAHESH GANGISHETTY

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Inorganic Chemistry

Unexpected Hydricity of a Bis-Carbene Iridium Complex Provides Insight into Electronic Structure Impacts on Hydride Donor Ability

Benjamin Travis, Mehmed Ertem, William Hearne, Sergio Gonell, Alexander Miller

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Catalysis

Synergistic ionic liquid and hydrogenation catalyst for highly efficient and reversible carbon capture and utilization under mild conditions

Brenda Rabell, James D'Souza Metcalf, Mike Steffen Bernhard Jørgensen, Manami Banerjee, Julie Lynch, James Sherwood, Shoubhik Das, Anders Riisager, Martin Nielsen

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Organic Chemistry

Cobalt-Salen Catalyzed Hydration of Alkenes with Water: A Complementary Ionic Approach to the Mukaiyama Hydration

David Groves, Reece Hoogesteger, Balakumar Emayavaramban, Craig P. Johnston

190

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Polymer Science

Structure-Function Relationships in Sequence-Controlled Copolymers for Rare Earth Element Chelation

Matthew Bogen, William Swofford, Supraja Chittari, Abigail Knight

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Organic Chemistry

Transposed N-Heterocyclic Olefins from the Reaction of Eschenmoser Hydrazones with N-Heterocyclic Carbenes

Qi Lu, Natesan Mannangatti Rajendran, Jean Bouffard

101

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Analytical Chemistry

A Novel Chemical Space Dependent Strategy for Compound Selection in Non-Target LC–HRMS Method Development Using Physicochemical and Structural Data

Lapo Renai, Viktoriia Turkina, Tobias Hulleman, Alex Nikolopoulos, Andrea F. G. Gargano, Elvio Amato, Massimo Del Bubba, Saer Samanipour

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Materials Chemistry

Mimicking thermoplastic properties in crosslinked photopolymers for additive manufacturing with tailored hyperbranched rubbers

Vojtěch Musil, Dominik Laa, Mojtaba Ahmadi, Jürgen Stampfl, Robert Liska, Jan Merna, Katharina Ehrmann

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Organic Chemistry

Lewis Acid Catalyzed Annulation of Phenol Derivatives and Bicyclo[1.1.0]butanes to Access Arene-fused Bridged Bicycles

Qihang Guo, Dongshun Ni, Li Deng

149

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Catalysis

Design of Alkaline Earth-Doped Co/MgO Catalysts for High-Performance Ammonia Decomposition

Sachika Hayashi, Takahiro Naito, Kanishka H. De Silva, Katsutoshi Sato, Takaaki Toriyama, Tomokazu Yamamoto, Yasukazu Murakami, Katsutoshi Nagaoka

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Physical Chemistry

Ion-pair specific response of water to electric fields

Wanlin Chen, Chun Yu Ma, Gerhard Schwaab, Martina Havenith

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Theoretical and Computational Chemistry

Rega: A Platform for the Prediction of the Regioselectivity of C–H Functionalisation Reactions

Peter Walton, Andrew Baxter, Kristaps Ermanis, Ross Denton, Jonathan Hirst

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Materials Chemistry

Emerging extra-large pore zeolites as adsorbents for antibiotics: A comparative computational study

Jakob Brauer, Michael Fischer

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Energy

What Is a Good Simulant for Plutonium (III) in Molten Chloride Salts?

Kateryna Goloviznina, Mathieu Salanne

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Theoretical and Computational Chemistry

Use of functional groups for vapour pressure prediction of pesticides

Mark Heezen, Manuel Alcamí, Clemens Rauer, Freija De Vleeschouwer

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Biological and Medicinal Chemistry

p-Alkoxy Substituted Anisomycins with Potent Anti-Trypanosomiasis Activity and Expanded Modes of Action

Kajumee Bora Bhowal, Anh Minh Thao Nguyen, Ana Victoria Ibarra-Meneses, Andressa Brito Lira, K. Shanmugha Rajan, Anat Bashan, Jesus D Castaño, Francis Beaudry, William D. Lubell, Christopher Fernandez-Prada, Martin Olivier, Ada Yonath

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Theoretical and Computational Chemistry

Invariant-Potential-Driven Molecular Dynamics Unravels Formose Reaction Kinetics

Hei Wun Kan, Xiao-Tian Li, Tong Zhu, Yuzhi Xu, John Z. H. Zhang

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Theoretical and Computational Chemistry

A precise comparison of molecular target prediction methods

Tiantian He, Klaudia Caba, Pedro Ballester

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Chemical Engineering and Industrial Chemistry

A Hybrid Kinetic Machine Learning Model for Accelerating Cell Line Selection

Devi Sietaram, Pavlos Kotidis, Yeun-Ting Chim, Richard Cotsford, Gary Finka, Alexei Lapkin

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Catalysis

Graphitic C6N6-supported Dual Cu/Zn SAzymes Mimicking Allosteric Regulation for Intelligent Switching Biosensing

Qing Hong, Yuanjie Ma, Caixia Zhu, Kaiyuan Wang, Hong Yang, Kaiqing Wu, Yanfei Shen, Songqin Liu, Xuejiao J. Gao, Yuanjian Zhang

417

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Catalysis

Decoding Plasmonic Enhancement Pathways in Group 4 Metal Nitride-TiO2 Composites: Rhodamine B Dye Degradation Case Study

Dreenan Shea, Victoria White, Mita Dasog

126

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Materials Chemistry

Nanoconfinement geometry of pillared V2O5 determines electrochemical ion intercalation mechanism, storage sites and diffusion pathways

Jameela Karol, Charles O. Ogolla, Mohsen Sotoudeh, Manuel Dillenz, Maciej Tobis, Ellen Vollmer, Yoga Trianzar Malik, Maider Zarrabeitia, Axel Groß, Benjamin Butz, Simon Fleischmann

429

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Theoretical and Computational Chemistry

Machine Learning Models for Solvent Prediction in Organic Reactions: Bridging the Gap between Theory and Practical Efficacy

Oliver Tobias Schilter, Carlo Baldassari, Teodoro Laino, Philippe Schwaller

1,077

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Organic Chemistry

Revolutionary reactivity of vinyl cyclopropane: a rhodium-catalyzed enantioconvergent and chemodivergent rearrangement

Zhong-Tao Jiang, Bin Li, Guo Chen, Jinqi Chen, Jia-Li Yuan, Xin Wei, Ying Xia

236

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Nanoscience

Facile and Green Synthesis of Monodisperse Sub-10 nm Copper and Tin Nanoparticles Using L-ascorbic Acid as a Reducing Agent

Abdennour Benabbas, Grégoire Breyton, Catherine Especel, Anthony Le Valant, Christian Ricolleau, Guillaume Wang, Tzonka Mineva, Jaysen Nelayah, Hazar Guesmi, Florence Epron

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Catalysis

Silicon: A Surface Dopant for Stable Alumina-Supported PtGa Propane Dehydrogenation Catalysts by Favoring Redox and Carbon Dynamics

Kazutaka Sakamoto, Milivoj Plodinec, Christoph R. Müller, Christophe Copéret

228

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Theoretical and Computational Chemistry

CATDA: Corpus-aware Automated Text-to-Graph Catalyst Discovery Agent

Honghao Chen, Hongxuan Liu, Yishen Zhang, Xiaotian Ren, Xiaojin Tang, Xiaonan Wang

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Polymer Science

Polysulfamates as “Macroisosteres” of Polyurethanes with Improved Degradability

Srutashini Das, Katarzyna Doktor, Biswajit Saha, Felipe Cesar Sousa e Silva, Rachel M. Wynn, Quentin Michaudel

107

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Materials Chemistry

Dual-State Photophysical Modulation via Bifurcated Hydrogen Bonding in a U-Shaped Dipyridophenazine-Cored Donor–π–Acceptor–π–Donor Fluorophore

Kimiya Takei, Shunsuke Kobashi, Divya -, Norimitsu Tohnai, Satoshi Minakata, Yoichi Kobayashi, Piotr de Silva, Youhei Takeda

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Biological and Medicinal Chemistry

HighMPNN: A Graph Neural Network Approach for Structure-Constrained Cyclic Peptide Sequence Design

Wen Xu, Chengyun Zhang, Tianfeng Shang, Qingyi Mao, Hongliang Duan

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Materials Science

Electrochemical control with high spatiotemporal resolutions for extracellular pH microenvironment

Jingyu Wang, Yongchao Xie, Yi Chen, Haiyuan Zou, Chong Liu

424

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Theoretical and Computational Chemistry

Some Recent Advances of Information-Theoretic Approach in Density Functional Theory

Kyle Finley, Xin He, Wenjian Liu, Paul Ayers, Shubin Liu

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Organic Chemistry

Desolvation-Induced Network Reformation and Cracking in the Single Crystals of Hydrogen-Bonded Frameworks Composed of Tetraazanthraquinone and Anthraquinone Derivatives

Haruka Kubo, Ryusei Oketani, Ichiro Hisaki

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Catalysis

Enantioselective and Diastereoselective Synthesis of Spiroazabicyclo[2.n]alkanes by Rhodium-Catalyzed Cyclopropanations

Joshua Sailer, Duc Ly, Andrew Wang, Djamaladdin Musaev, Huw Davies

611

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Organic Chemistry

Unlocking Nucleophilic Reactivity in Co-MHAT Catalysis: Stereospecific Backside-Backside Displacement via Anion-Activated Organocobalt Intermediates

Bang-Sen Zhao, Yun-Nian Yin, Rong Zhu

259

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Physical Chemistry

A New Class of Fungal Ice-Nucleating Proteins with Bacterial Ancestry

Rosemary Eufemio, Mariah Royas, Kaden Shaw, Ingrid de Almeida Ribeiro, Hao-Bo Guo, Galit Renzer, Kassaye Belay, Haijie Liu, Parkesh Suseendran, Xiaofeng Wang, Janine Fröhlich-Nowoisky, Ulrich Pöschl, Mischa Bonn, Rajiv Berry, Valeria Molinero, Boris Vinatzer, Konrad Meister

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Theoretical and Computational Chemistry

Mol2Raman: a graph neural network model for predicting Raman spectra from SMILES representations

Salvatore Sorrentino, Alessandro Gussoni, Francesco Calcagno, Gioele Pasotti, Davide Avagliano, Ivan Rivalta, Marco Garavelli, Dario Polli

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Biological and Medicinal Chemistry

De novo design of inhibitors of histone deacetylase 8 for the treatment of schistosomiasis

Osvaldo Sánchez López, Ana L. Chávez-Hernández, Verónica Ramírez-Cid, José L. Medina-Franco

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Theoretical and Computational Chemistry

Energy near-degeneracy driven covalency analyzed by a two-electron two-orbital model

Michael Dolg

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Chemical Engineering and Industrial Chemistry

Functional Materials for Rare Earth Element Recovery from Secondary Sources: A Mini Review of Adsorption-Based Strategies

Yifu Feng, Honghong Shi, Lili Liu, Xin Zhang, Dupeng Liu

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Theoretical and Computational Chemistry

Taming Tautomerism in Organic Crystal Structure Prediction

Cody Perry, Sebastian Ramos, Maria Phelps, Leonard Mueller, Gregory Beran

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Biological and Medicinal Chemistry

Discovery, Optimization, and Anticancer Activity of Lipid-Competitive Pleckstrin Homology Domain-Containing Family A Inhibitors

Nathan P Frederick, Xiaofu Cao, Yizhen Jin, Andrew T Lombardo, Jeremy M Baskin

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Polymer Science

Synthesis, mechanical and dielectric properties of poly(acrylate-co-isocyanide) vitrimers

Han-Li Sun, Stavros Drakopoulos, Lejla Camdzic, Shawn Maguire, Rodney Priestley, Erin Stache

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Inorganic Chemistry

Structural variety of alkali 1,3,5-benzenetricarboxylate coordination networks emanated from wet and mechanochemical methods

Michał Leszczyński, Iwona Justyniak, Janusz Lewiński

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Catalysis

Hydroboration of C=O Bonds Using an Iron-Borane complex: Isolation of an Iron(I) Ketyl Radical

Laura Grose, Ryan Schwamm, Adam Brookfield, David Robinson, Darren Willcox

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Catalysis

Theoretical Studies on the Nitrogen Reduction Reaction (NRR) on Cu−Oxide Based Electrocatalysts

Stefanie E. Bogenrieder, Hepsibah Priyadarshini Christopher, Julian Beßner, Timo Jacob

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Theoretical and Computational Chemistry

Accurate Density Functional Theory for Non-Covalent Interactions in Charged Systems

Heng Zhao, Balázs Lőrincz, Tobias Henkes, Dénes Berta, Péter Nagy, Alexandre Tkatchenko, Stefan Vuckovic

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Energy

Industrial dry coating of NMC battery electrodes enabled by continuous extrusion mixing

Edouard Quérel, Valentin Dolder, Christian Hänsel, Philipp Stoessel, Christian Girsule, Sebastian Tschöcke, Pawel Ziemianski, Benjamin Schumm, Corsin Battaglia

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Chemical Engineering and Industrial Chemistry

Effect of through-plane temperature gradient on water distribution in the anode gas diffusion layer for polymer electrolyte fuel cells

Wataru Yoshimune, Akihiko Kato, Tetsuichiro Hayakawa, Satoru Kato

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Materials Chemistry

Understanding the heating of ceria surfaces under microwave irradiation using non-equilibrium molecular dynamics

Sahar Koritisani, Gunjana Yadav, Abhishek Khetan

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Theoretical and Computational Chemistry

Activation of Orange Carotenoid Protein Requires a photoisomerization

Amanda Arcidiacono, Mattia Bondanza, Lorenzo Cupellini, Benedetta Mennucci

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Biological and Medicinal Chemistry

Dichalcogenide Fidaxomicin Derivatives to Probe Thiol-Mediated Uptake into Bacteria

Anastassia Kraimps, Tizian Griesser, Rui Wang, Silvia Dittmann, Jordan Costafrolaz, Erik Jung, Patrick H. Viollier, Susanne Sievers, Peter Sander, Karl Gademann

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Catalysis

Precise Azine Deuteration in Pharmaceuticals Using In-Situ Generated Nickel Nanocatalysts

Chloé Tatol, Edmond Gravel, Sophie Feuillastre, Grégory Pieters

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Organic Chemistry

Cyclobutane-linked Nanothreads through Thermal and Photochemically Mediated Polymerization of Cyclohexadiene

Morgan Murphy, Bohan Xu, Katie Rank, Sikai Wu, Steven Huss, John Badding, Steven Lopez, Vincent Crespi, Elizabeth Elacqua

402

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Inorganic Chemistry

Steric Control in Low-Valent Mn Diamide Complexes: Contrasting Magnesium and Manganese in N₂ and Benzene Activation

Siad Wolff, Matthew J. Evans, Thayalan Rajeshkumar, Dat. T. Nguyen, Konstantin B. Krause, Christian Herwig, Laurent Maron, Cameron Jones, Christian Limberg

380

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Organic Chemistry

Revisiting hexakis(azulen-2-yl)benzenes: A new synthetic approach using Suzuki cross-coupling

Maksymilan Borkowski, Lidia Różyło, Sławomir Szafert, Bartłomiej Pigulski

373

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Nanoscience

Precision-Controlled Single-Molecule Piezoelectric Devices

Yutian Zhang, Jin Qiu, Rui Wang, Xuanying Chen, Qi Zou, He Tian

192

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Physical Chemistry

Reassignment of the Vibronic Structure in the Absorption Spectrum of Carbon Cluster Anion C6– Exhibiting Fast Radiative Cooling

Tetsuri Takami, Naoki Haruta, Tatsuhisa Kato, Tohru Sato

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Theoretical and Computational Chemistry

Dissociative photoionization of 2-Thiouracil and 4-Thiouracil: A molecular dynamics study

Bonasree Roy, Evgenii Titov, Matthew S. Robinson, Markus Gühr, Peter Saalfrank

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Theoretical and Computational Chemistry

Bridging the Gap Between Molecules and Materials in Quantum Chemistry with Localized Active Spaces

Daniel King, Bhavnesh Jangid, Matthew Hermes, Laura Gagliardi

559

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Catalysis

Assessing electrolyte effects on the kinetics and thermodynamics of molecularly catalyzed electrochemical nitrate reduction

Matthew Liu, Dean Miller, Uran Iwata, William Tarpeh

331

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Catalysis

Tri-Coordinated Copper Single Atoms on SAPO-34 Boosts Acetic Acid Production from Methane and Carbon Dioxide

Shangzhi Song, Andrew Wang, Jun Wu, Xinlei Zhao, Liguang Du, Jing Ding, Nengjie Feng, Wei Du, Danhua Mei, Han Hao, Hui Wan, Guofeng Guan

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Theoretical and Computational Chemistry

Screening Diels-Alder reaction space to identify candidate reactions for self-healing polymer applications

Maxime Ferrer, Bowen Deng, Javier Alfonso-Ramos, Thijs Stuyver

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Inorganic Chemistry

Electronic Structure and Magnetic properties of Rhenium Complexes with Iminoxolene Ligand: Experimental and Computational Studies

Pavel Petrov, Alexey Dmitriev, Anastasiia Semikina, Ilia Eltsov, Taisiya Sukhikh, Alexander Lavrov, Maxim Sokolov, Nina Gritsan

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Analytical Chemistry

A middle-down NMR protocol for therapeutic mAb glycan profiling

Jiayi Li, Grace Zhang, Kang Chen

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Catalysis

Structure-Activity Relationships for Ethanol Dehydrogenation to Acetaldehyde by Silica-Supported Zinc Oxide Catalysts

Benjamin M. Moskowitz, Jisue Braatz, Yuanyuan Li, Yongqiang Cheng, Luke L. Daemen, Lane Lee, Victor Fung, Aditya Savara, Anatoly I. Frenkel, Zili Wu, Israel E. Wachs

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Analytical Chemistry

Surface-Tethered Curved Membrane Mimics for Characterizing Alpha Synuclein-Membrane Interactions by Surface Plasmon Resonance

Quan Cheng, Westley Van Zant, Daniel Stuart, Alexander Malinick, Cole Ebel

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Theoretical and Computational Chemistry

Free energy calculations for protein design

Lisa Schmidt, Carter J. Wilson, Sudarshan Behera, Bert L. de Groot

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Theoretical and Computational Chemistry

Ab initio Simulations of Dynamics of EMI-BF4 Ionic Liquid Propellant Used in Electrospray Thrusters for Nanosatellite Applications

George Baffour Pipim, Kevin Sampson, Jose Torres, Noah Tingey, Kylar Flynn, Daniel Depew, Joseph Wang, Anna Krylov

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Energy

Reduced Flow Battery Capacity Fade from Mixed Redox-Active Organics Beyond the Rule of Mixtures

Kyumin Lee, Kiana Amini, Michael Aziz

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Organic Chemistry

A Bambusuril Receptor Binds Chaotropic Anions in Water at Picomolar Concentrations

Surbhi Grewal, Petr Slávik, Vladimir Sindelar

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Physical Chemistry

PFOA Induces Fission of Phase-Separated Phospholipid Vesicles

Seungsu Han, Emad Pirhadi, Xin Yong, Sangwoo Shin

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Theoretical and Computational Chemistry

From Triplet to Twist: The Photochemical E/Z-Isomerization Pathway of the NIR Photoswitch peri-Anthracenethioindigo

Martina Hartinger, Maximilian Herm, Christoph Schüßlbauer, Laura Köttner, Dirk Guldi, Henry Dube, Carolin Müller

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Nanoscience

Oxygen vacancy-induced phase transformations of iron-doped titanium oxide nanostructures

Guilherme B. Strapasson, Adrián S. Arjona, Joseph E. McPeak, Olivia Aalling-Frederiksen, Adam F. Sapnik, Nanna L. Baun, Heloisa N. Bordallo, Cristiane B. Rodella, Daniela Zanchet, Kirsten M. Ø. Jensen

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Theoretical and Computational Chemistry

Tuning Maps for Two-Photon Absorption Cross Sections of Canonical and Non-Canonical Fluorescent Protein Chromophores

Ryan Johannson, Ismael A. Elayan, Ian D. Leblanc, Alex Brown

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Physical Chemistry

Tuning flexibility in Metal-Organic Frameworks via linker per-fluorination: revisiting the adsorption-induced breathing of MIL-53(Al)

Virginia Guiotto, Maria Sole Notari, Jacopo Perego, Diletta Morelli Venturi, Francesca Nardelli, Silvia Bordiga, Susana Garcia, Marco Taddei, Matteo Signorile, Angolina Comotti, Lucia Calucci, Ferdinando Costantino, Valentina Crocellà

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Materials Science

Formation, Growth, and Shrinkage of Voids in Lithium Metal in Contact With an LLZO Electrolyte

Sabrina Lang, Lukas Hennerici, Dominik Kramer, Diana Avadanii, Stefan Mück, Mario Linz, Jaroslaw Kita, Ralf Moos, Reiner Mönig

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Theoretical and Computational Chemistry

Free Energy Simulations to Quantitatively Study Biomolecule Stability and Binding

Sudarshan Behera, Carter J. Wilson, Lisa Schmidt, Bert L. de Groot

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Earth, Space, and Environmental Chemistry

Characterizing Chemical Toxicity for Life Cycle Assessment Using Machine Learning Models Based on Environmental Footprint – Illustrated importance through a textile case study

Tianran Ding, Gustavo Larrea-Gallegos, Federico Busio, Antonino Marvuglia, Thomas Schaubroeck

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Inorganic Chemistry

Fluorinated twists: A pathway to a stable Pd8L16 square antiprism

Soumalya Bhattacharyya, Stephen Argent, Ben Pilgrim

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Organic Chemistry

Analysis of ring inversion of dihydrodibenzothiepines caged within a rigid framework

Kanata Wada, Takuya Ogaki, Yasunori Matsui, Hiroshi Ikeda

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Materials Chemistry

Hypermolecular Reaction-Based Precise Twist Angle Engineering in Molecular Moiré Superlattices Exhibiting Chirality Induced Spin Selectivity

Ujjala Dey, Arun Chattopadhyay

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Catalysis

Palladium-Catalyzed Monoarylation of Cyclopropylamine

Nicolas Kaiser, Lea Räkow, Jens Handelmann, Viktoria H. Gessner

181

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Physical Chemistry

Thermodynamics alternative to Debye–Hückel theory

Hinata Koyamada, Norio Takenaka, Seongjae Ko, Atsushi Kitada, Atsuo Yamada

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Catalysis

Microkinetic Modelling of Cobalt-Support Interactions during Periodic Transient CO Hydrogenation

Max Gäßler, Simon Hermann, Jens Friedland, Jakob Stahl, Lutz Mädler, Robert Güttel

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Theoretical and Computational Chemistry

Designing Molecular Qubits: Computational Insights into First-Row and Group 6 Transition Metal Complexes

Arturo Sauza-de la Vega, Andrea Darù, Stephanie Nofz, Laura Gagliardi

394

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Theoretical and Computational Chemistry

Multi-Fidelity Learning for Atomistic Models via Trainable Data Embeddings

Rick Oerder, Gerrit Schmieden, Jan Hamaekers

149

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Analytical Chemistry

Understanding the mode of action of arsenic(III) on the fungus Neofusicoccum parvum: target protein identification

Andréa ENGEL, Florence FERRARI, Maude MEYER, Jean-Marc STRUB, Martin SPICHTY, Christophe BERTSCH, Christine SCHAEFFER, Céline TARNUS, Sébastien ALBRECHT, Mary-Lorène GODDARD

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Polymer Science

Synthesis of Cleavable Saturated and Polyunsaturated Hydrocarbon Polymers via RingOpening Insertion Metathesis Polymerization (ROIMP)

Vajk Farkas, Kristóf Varga, Dang Vu Hai, Momoko Ishii, Márton Nagyházi, Gábor Turczel, Pooja Dubey, László Trif, Ole Osterthun, Paul T. Anastas, Jürgen Klankermayer, Róbert Tuba

128

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Theoretical and Computational Chemistry

Leveraging our Teacher’s Experience to Improve Machine Learning: Application to pKa Prediction

Jérôme Genzling, Ziling Luo, Benjamin Weiser, Nicolas Moitessier

511

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Physical Chemistry

Evaluation of Physicochemical Properties and Metal Electrodeposition from Deep Eutectic Mixtures based on Choline Chloride and Cobalt Chloride Hexahydrate

Andrea Volpe, Chiara Pelosi, Celia Duce, Gianluca Ciancaleoni, Luca Bernazzani

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Theoretical and Computational Chemistry

Evaluating SIRAH Force Field for Modeling Spontaneous and Redox-Responsive Peptide Self-Assembly

Yuanming Song

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Physical Chemistry

A Robust Synthesis of Fluorosurfactants with Tunable Functionalities via a Two-Step Reaction

Jiyuan Yao, Shijian Huang, Shuting Xie, Zhenping Liu, Yueming Deng, Luca Carnevale, Mingliang Jin, I. Loes Segerink, Da Wang, Lingling Shui, Sergii Pud

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Polymer Science

Volumetric Additive Manufacturing of Dormant Catalytic Chemistries to Generate Silicone Micro- and Millifluidic Devices

Johanna Vandenbrande, Martin De Beer, Erika Fong, Aftab Bhanvadia, Massimiliano Ferrucci, Daniel Wang, Ryan Hensleigh, Michell Marufu, James Oakdale, Fangyou Xie, Maxim Shusteff, Johanna Schwartz

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Biological and Medicinal Chemistry

Accurate Structure Prediction of Natural Products with NatGen

jiazheng xu, Qiaoyu Hu, Changzhi Sun, Shoude Zhang, Xiaoli Li, Xuemin Ding, Yichen Liao, Wenchao Tu, Youzhe Chen, Xuewen Wu, Wenjun Zhang, Zihao Shen, Yanyan Mao, Kai Zhang, Liang He, Kaixian Chen, Xuhong Qian, Weilie Xiao, Changsheng Zhang, Honglin Li

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Analytical Chemistry

Multilevel Characterization of a Chemoenzymatic Conjugated ADC by icIEF-UV/MS and RP-HPLC-MS EAD Fragmentation Peptide Map

Scott Mack, Haichuan Liu, Erica Andersson, Yuzhuo Zhang

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Materials Science

Uniform pore structure enables negligible degradation in undoped and uncoated Ni-rich cathodes

Donggun Eum, Hari Ramachandran, Tianxiao Sun, Zhelong Jiang, Samuel Lee, Hyeokjun Park, Keeyoung Jung, Nicolas Liang, Joon-Hyung Lee, Yan-Kai Tzeng, Yijin Liu, William Chueh

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Theoretical and Computational Chemistry

A Structure-Based Approach for Predicting Odor Similarity of Molecules via Docking Simulations with Human Olfactory Receptors

Hirotada Kaneshiro, Masakazu Sato, Airi Tanaka, Shuya Nakata, Yoshiko Aihara, Hirotaka Kitoh-Nishioka, Yoshiharu Mori, Shigenori Tanaka

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Organic Chemistry

Measuring the efficiency of synthetic routes and transformations using vectors derived from similarity and complexity

Samuel Genheden, Gareth Howell

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Catalysis

Harnessing interfacial hydrogen bonds to modulate hydrogen evolution and oxidation reaction kinetics

Yirui Zhang, Daniel J. Zheng, Abhishek Aggarwal, Yu-Chen Cai, Botao Huang, Tomasz Ślusarczyk, Sravani R. Duggirala, Graham Leverick, Tao Wang, Yang Shao-Horn

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Theoretical and Computational Chemistry

Crystal structure prediction of organic molecules by machine learning-based lattice sampling and structure relaxation

Takuya Taniguchi, Ryo Fukasawa

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Catalysis

Improved Catalyst System for Ag-mediated Liebeskind-Srogl Coupling of Tetrazine Thioethers with Arylboronic Acids

William Lambert, Stephanie Tsang, Ashlyn Hillman, Chuanqi Wang, Christopher am Ende, Joseph Fox

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Catalysis

N-N Bond Formation Through N-H Dehydrocoupling

Zoe Fish, Yukun Cheng, Partha Karmakar, Jaekwan Kim, Anthony Schlimgen, Ian Tonks

317

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Energy

Prototyping and Modeling a Photovoltaic/Thermal Electrochemical Stripping System for Distributed Urine Nitrogen Recovery

Orisa Coombs, Taigyu Joo, Amilton Barbosa Botelho Junior, Divya Chalise, Will Tarpeh

206

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Theoretical and Computational Chemistry

Vibronic Spectrum of Pyrazine: New Insights from Multi-state-multi-mode Simulations Parameterized with Equation-of-Motion Coupled-Cluster Methods

Paweł Wójcik, Hanna Reisler, John Stanton, Anna Krylov

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Catalysis

From Plastic Waste to Pharmaceutical Precursors: PET Upcycling through Ruthenium Catalysed Semi-Hydrogenation

Pavel Kulyabin, James Luk, Evgeny Uslamin, Alexander Kolganov, Garima Saini, Raymundo Hernandez, Ketan Pancholi, Evgeny Pidko, Amit Kumar

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Biological and Medicinal Chemistry

Designer Frankenproteins that Halt the Proliferation of Myc-driven Cancer Cells

Maryam Ali, Raneem Akel, Francine He, Micheline Piquette-Miller, Jumi Shin

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Materials Science

Optically active micellar-cubic liquid crystals from quasi-racemic octahedral metallomesogens

Shiho Akiba, Kozue Nishimoto, Hidetaka Yuge, Hisako Sato, Go Watanabe, Mitsuo Hara, Jun Yoshida

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Theoretical and Computational Chemistry

Benchmarking of Vibrational Exciton Models Against Quantum-Chemical Localized-Mode Calculations

Anna M. van Bodegraven, Kevin Focke, Mario Wolter, Christoph Jacob

161

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Organic Chemistry

Synthesis of an ultra-bright rotaxane with threaded BODIPY stoppers

Matthieu Hicguet, Olivier Mongin, Yann Leroux, Fabienne Berrée, Yann Trolez

525

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Organic Chemistry

Catalytic 1,2-Radical Acyloxy Migration (RAM): A Strategy to Access Novel Chemical Space and Reaction Profiles

Gaoyuan Zhao, Upasana Mukherjee, Wang Yao, Ming-Yu Ngai

345

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Chemical Engineering and Industrial Chemistry

Simple Model for Hydrophilic, Hydrophobic and Angstrofluidic Features of Water Confined in Micropores: Effects of Pore Size and Surface Functionality on Mapping of Equilibrium Isotherm Types

Steven William Rutherford

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Inorganic Chemistry

Half-lantern Pt(II) Complexes in Deep-red Hybrid Light-Emitting Diodes

Iker Gil-Gómez de Segura, David Gómez de Segura, Marco Hasler, M. Teresa Moreno, Elena Lalinde, Mattia Nieddu, Rubén D. Costa, Julio Fernandez Cestau

139

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Biological and Medicinal Chemistry

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

George Devitt, Niall Hanrahan, Miguel Ramirez Moreno, Amrit Mudher, Sumeet Mahajan

201

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Analytical Chemistry

Proteome-wide Alkylation to Improve Peptide Sequence Coverage and Detection Sensitivity

Cory Matsumoto, Xiuyuan Ma, Patrick Truong, Yu Gao

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Catalysis

Controlled aggregation of pyrene-based supramolecular nanostructures for light-driven switchable H2 or H2O2 production

Marianna Barbieri, Matilde Doardo, Ilaria Fortunati, Anna Fortunato, Elisabetta Collini, Francesca Arcudi, Luka Đorđević

237

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Physical Chemistry

Expanding Cluster, Enhancing Adsorption: Investigating the Role of Electrostatic Configurations on Water Vapor Adsorption

Krishnendu Mukherjee, McKayla Zastrow, Yamil Colón

126

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Physical Chemistry

A fast and lightweight implementation of the Gaussian puff model for near-field atmospheric transport of trace gasses

Meng Jia, Ryker Fish, William Daniels, Brennan Sprinkle, Dorit Hammerling

3,842

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Theoretical and Computational Chemistry

Predicting Reaction Feasibility and Selectivity of Aromatic C–H Thianthrenation with a QM-ML Hybrid Approach

Lukas M. Sigmund, Tina Seifert, Riya Halder, Giulia Bergonzini, Magnus J. Johansson, Per-Ola Norrby, Kjell Jorner, Mikhail Kabeshov

259

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Organic Chemistry

Confinement Induced Chiroptical Photoswitching – An Encapsulation Approach for Advanced Photochemical Functions

Fabien Kohl, Marcus Hopfengärtner, Henry Dube

146

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Theoretical and Computational Chemistry

Efficient, Hierarchical, and Object-Oriented Electronic Structure Interfaces for Direct Nonadiabatic Dynamics Simulations

Sascha Mausenberger, Severin Polonius, Sebastian Mai, Leticia González

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Polymer Science

Electricity-driven photodegradable polymer synthesis from CO2 and H2O

Fulin Zhou, Zhibo Yao, Wen Zhong, Minghang Ji, Zhaokun Li, Han Yin, Ning Sun, Yiyang Wang, Pengyu Liu, Jun Li, Yongfeng Zhou, Shan Tang

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Theoretical and Computational Chemistry

Coupled-cluster in Density Functional Theory Embedding Applied to Static Polarizabilities in Aqueous Environments

Anthuan Ferino-Pérez, Thomas-C. Jagau

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Organic Chemistry

Late-stage meta C–H Diversifications with Ambiphilic ⍺-Bromoboronates: Versatile Access to Transformable meta-Boroalkyl Scaffolds

Yulei Wang, Xuexue Chang, Binbin Yuan, Hasret Can Gülen, Yuanyuan Cheng, Shan Chen, Lutz Ackermann

391

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Theoretical and Computational Chemistry

NOCTIS: open-source toolkit that turns reaction data into actionable graph networks.

Nataliya Lopanitsyna, Marta Pasquini, Marco Stenta

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Polymer Science

Guanidinylated Nanochitins: Guanidinylated Chitin Nanocrystal Is Dispersible at Neutral pH

Hironori Izawa, Kensei Sone, Sota Ando, Wataru Tajima, Dagmawi Abebe Zewude, Shinsuke Ifuku

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Theoretical and Computational Chemistry

Improving Operator Splitting and Effective Reaction Probability for A Reactive-Step Based Molecular Dynamics Workflow

Souvik Mitra, Diddo Diddens, Andreas Heuer

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Organic Chemistry

A Three Boron doped B/O/N Multi-Resonant TADF Emitter for Improved Reverse Intersystem Crossing Rate and Efficient Pure Blue Organic Light Emitting Diodes

Sen Wu, Dongyang Chen, Mathilde Seinfeld, Aidan McKay, David Cordes, Xiaohong Zhang, Eli Zysman-Colman

307

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Theoretical and Computational Chemistry

Machine Learning Models for Predicting Electronic Coupling in TEMPO/TEMPO+ Systems

Souvik Mitra, Clara Zens, Stephan Kupfer, Andreas Heuer, Diddo Diddens

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Organometallic Chemistry

Ultra-Wideline 71Ga Solid-State NMR Spectroscopy of Free Lewis Superacid Ga(C6F5)3

Roman Novikov, Denis Borisov, Anastasia Levina, Maxim Novikov, Yury Tomilov

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Analytical Chemistry

Electrohydrodynamic Redox Printing vs. Physical Vapour Deposition: A Comparative Study of Nanoporous Ag Morphology and SERS Performance

Nikolaus Porenta, Loredana Piazza, Ralph Spolenak

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Theoretical and Computational Chemistry

High-Performance, High-Angular-Momentum J Engine on Graphics Processing Units

Elise Palethorpe, Giuseppe Maria Junior Barca

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Theoretical and Computational Chemistry

Prediction of Potential Drug-Resistant ALK Kinase Mutations against Fourth-Generation Inhibitors NVL-655 and TPX-0131

Fanyu Zhao, Wei Xia, Yuanqing Wang, Shiyu Hu, Xintai Zhang, John Z.H. Zhang

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Materials Science

Grain Boundary Tuning Determines Iodide and Lithium-Ion Migration in a Solid Adiponitrile-LiI Molecular Crystal Electrolyte

Shujit Chandra Paul, William A. Goddard III, Michael J. Zdilla, Prabhat Prakash, Stephanie L. Wunder

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Biological and Medicinal Chemistry

Cracking the Undruggable: Discovery of a Mutation-Induced Cryptic Pocket in TP53 C238Y for Precision Oncology

hoosdally shakeel

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Catalysis

Catalytic SuFEx Reactivity of Sulfonimidoyl Fluorides with Functionalized Amines with Automation Applicable Conditions

Dominique Deans, Sulimaan Iqbal, Zhenhao Zhong, Callum S Begg, Niall Anderson, Sofia Ferrer Cabrera, James A Bull

604

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Materials Chemistry

Experimental and Computational 17O Solid-State NMR Investigation of Na- and K-(Bi)carbonate Salts

Austin Peach, Nicolas Fabregue, David Gajan, Frédéric Mentink-Vigier, Faith Scott, Christel Gervais, Danielle Laurencin

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Polymer Science

High-throughput RAFT Polymerization via Automated Batch, Increment, and Continuous Flow Platforms

Sophia Beilharz, Juan Manuel Urueña, Zachary Nett, Morgan W. Bates, Logan Hughes, Konpal Raheja, Metin Karayilan

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Materials Chemistry

Sintering of W-substituted Na3SbS4 Electrolytes: Effect of Phase Composition, Voids, and Interface Contact

Fuwei Wen, Xiang You, Geng Xie, Arthur Mar, Lingzi Sang

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Catalysis

Selective Synthesis of Unsaturated Imines via [py2TiI2(NPh)]2-Catalyzed Alkyne Carboamination

Michael Harris, Ian Tonks

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Physical Chemistry

Understanding Equilibrium Size Distribution of Metal Single Atoms, Clusters, and Particles from Thermodynamics

Zhaoming Xia, Cong-Qiao Xu, Jun Li

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Biological and Medicinal Chemistry

Carbon Monoxide Chemistry of a-V70I Mo-Nitrogenase: Evidence from EPR- and IR-Monitored Photolysis - or, what a Difference a Methyl Makes

Simon George, Leland Gee, Aubrey Scott, Lance Seefeldt, Stephen Cramer

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Materials Chemistry

Mesoporous Frameworks Assembled from Amphiphilic Collagen-Mimetic Peptides

Anthony Perez, Jianfang Liu, Adekunle Adewole, Gang Ren, Andrea Merg

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Nanoscience

Handle-free conjugation of small molecules generates tunable emissive defects on carbon nanotubes

Stanislav Piletsky, Erin Keblish, Alec Goffin, Xiaojia Jin, Ming Zheng, Mijin Kim, Daniel Heller

155

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Biological and Medicinal Chemistry

The Untapped Potential of Heterotrophic Protists in Engineered Water Systems

Hang Song, Katherine Dowdell, Vincent Delafont, Steven Skerlos, Lutgarde Raskin

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Chemical Engineering and Industrial Chemistry

Capillary flow dynamics of power-law fluids in root-like networks: effects of gravity, rheology, and structural complexity

Ashish Garg, João V. Fontana

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Physical Chemistry

Decrypting the Non-Adiabatic Photoinduced Electron Transfer Mechanism in Light-Sensing Cryptochrome

Gustavo J. Costa, Ruibin Liang

190

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Theoretical and Computational Chemistry

DENSE SENSE : A novel approach utilizing an electron density augmented machine learning paradigm to understand a complex odour landscape

Pinaki Saha, Mrityunjay Sharma, Sarabeshwar Balaji, Aryan Amit Barsainyan, Ritesh Kumar, Volker Steuber, Michael Schmuker

117

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Materials Chemistry

Mining Chemical Space with Generative Models for Battery Materials

Chiku Parida, Diptendu Roy, Juan Maria Garcia Lastra, Arghya Bhowmik

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Materials Science

Structural complexity driven by liquid-liquid crystal phase separation of smectics

Christopher A. Browne, Yuma Morimitsu, Na Kyung Kim, Manesh Gopinadhan, Eric B. Sirota, Ozcan Altintas, Kazem V. Edmond, Paul A. Heiney, Chinedum O. Osuji

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Catalysis

Synthesis of gem-difluorocyclobutanes: Organolanthanum enabled synthesis and divergent catalytic functionalization of gem-difluorocyclobutanols

Hikaru Ishikura, Juan Rojas, Callum S Begg, Chulho Choi, James A Bull

365

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Theoretical and Computational Chemistry

What can be learned from the electrostatic environments within nitrogenase enzymes?

Thijs Stuyver, Olena Protsenko, Davide Avagliano, Thomas Ward

420

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Materials Chemistry

Analysis of N-Heterocyclic Carbenes and their Monolayers by Xray Photoelectron Spectroscopy: Peak-Fitting, Effects of Molecular Architecture and Impact of Possible Impurities

Ahmadreza Nezamzadeh, Ekrupe Kaur, Mark Aloisio, Dana A. R. Nanan, Yolanda S. Hedberg, Cathleen M. Crudden, Mark C. Biesinger

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Organic Chemistry

Antimicrobial activity of N-methyl 4-piperidone derived monoketone curcuminoids agaisnt cariogenic bacteria

Richard Lima, Yan Robles, Isabelle Oliva, Anna Santos, Júlia Teixeira, Maria Chellegatti, Niege Furtado, Carlos Martins, Viviani Takahashi, Antônio Crotti

149

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Nanoscience

Enhancing the membrane destabilization of enzymatically released DNA Surfactant Conjugates for improved endosomal escape and gene expression

Joseph Gorecki, Ina de la Fuente, Patrick Corrigan, Suman Pal, Jenna Cannata, Rachelle Canete, Eric May, Jessica Rouge

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Organic Chemistry

Imidazopyridine substituted cyclic selenolium salts as chalcogen bond activators

Thomas Josef Kuczmera, Pim Puylaert, Thomas Wirth, Boris Johannes Nachtsheim

133

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Organometallic Chemistry

Chiral Self-assembly of Zinc and Magnesium Porphyrins with Enantiopure Cyclohexanohemicucurbiturils in Solution and in Solid-State

Marko Šakarašvili, Khai-Nghi Truong, Lukáš Ustrnul, Nele Konrad, Kristjan Siilak, Tatsiana Burankova, Jas. S. Ward, Reiko Kuroda, Mathias O. Senge, Victor Borovkov, Kari Rissanen, Riina Aav

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Analytical Chemistry

A Fluorogenic Probe for Screening and Kinetic Evaluation of Aldehyde Dehydrogenase 1A1 (ALDH1A1) Inhibitors

Shilpendu Ghosh, Sayar Ghosh, Aniket Majee, Soumee SenGupta, Sujato Mukherjee, Banshi Roy, Rahul Das, Arindam Mukherjee

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Theoretical and Computational Chemistry

Predicting the Host-guest Binding Gibbs Free Energy for Anion Guests

Rauno Reitalu, Tatsiana Jarg, Riina Aav, Mario Öeren

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Chemical Engineering and Industrial Chemistry

High pressure-driven batch distillation optimal control for ethylacetate-ethanol separation

Marija Stojkovic

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Biological and Medicinal Chemistry

Metabolite Identification Data in Drug Discovery: Data Generation and Trend Analysis

Marie Ahlqvist, Isabella Bonner Karlsson, Anja Ekdahl, Cecilia Ericsson, Ulrik Jurva, Filip Miljković, Ya Chen, Susanne Winiwarter

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Catalysis

Electrochemical Lignin Oxidation Reaction on CuO: in situ Spectroelectrochemical Point of View

Andre H. B. Dourado, Matheus Santos, Ana Paula Batista, Antonio Oliveira Filho, Antonio Curvelo, Hamilton Varela

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Organic Chemistry

Quantitative Structure–Reactivity Relationship-Guided Mechanistic Study Enables the Optimization of Nitroxyl Radical-Catalyzed Alcohol Oxidation

Yusuke Sasano, Hideya Tanaka, Shuhei Akutsu, Riki Yamakawa, Shu Saito, Keita Kido, Tsubasa Suzuki, Yuki Tateishi, Shota Nagasawa, Yoshiharu Iwabuchi, Tomoyuki Miyao

168

Downloads

Biological and Medicinal Chemistry

Tetrazole-containing naphthalene bis-sulfonamide Keap1-Nrf2 interaction inhibitors with unexpected binding modes

Nikolaos D Georgakopoulos, Sandeep K Talapatra, Sharadha Dayalan Naidu, Dina Dikovskaya, Maureen Higgins, Jemma Gatliff, Roxani Nikoloudaki, Marjolein Schaap, Jasmine M Walker, Christopher Wardby, Albena T Dinkova-Kostova, Sarah Harris, Frank Kozielski, Geoff Wells

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Energy

Demystifying charge-compensation mechanisms and Oxygen dimerization in Li-rich Li2NiO3 cathodes

Hrishit Banerjee, Clare P Grey, Andrew J Morris

150

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Energy

Exploring the excess free charge distribution under catalytic conditions using a quartz crystal microbalance methodology

Shengxiang Yang, Dennis G. H. Hetterscheid

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Biological and Medicinal Chemistry

In silico screening of a designed targeted chemical space identifies novel alkyl hydrazides as potent HDAC11 inhibitors

Fady Baselious, Sebastian Hilscher, Cyril Barinka, Mike Schutkowski, Wolfgang Sippl

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Inorganic Chemistry

Spin State Modulation in Metallosupramolecular Iron(II) [2×2] Grids Triggered by Light, Heat, and Protonation effects

Debopam Sarkar, Pradip Kumar Mondal, Sayed Muktar Hossain, Yanling Li, Jiri Pechousek, Rodrigue Lescouëzec, Abhishake Mondal

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Inorganic Chemistry

Deciphering Spin-State Equilibrium in [Fe2L3] Helicates: A Comparative Study in Solid and Solution State

Debopam Sarkar, Pradip Kumar Mondal, Yanling Li, Rodrigue Lescouezec, Abhishake Mondal

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Organic Chemistry

NBS-Enabled Rapid Cyclization of Dipyrroethenes to Access meso-Tetraaryl Porphycenes

Debasish Mandal, Mangalampalli Ravikanth

109

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Analytical Chemistry

Actuator-driven, purge-free formaldehyde gas sensor based on single-walled carbon nanotubes

Shinsuke Ishihara, Mandeep K. Chahal, Jan Labuta, Takeshi Tanaka, Hiromichi Kataura, Jonathan P. Hill, Takashi Nakanishi

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Catalysis

Five-fold twinned copper nanowires for electrochemical CO2 reduction with enhanced C2 product selectivity and stability

Hsin-Yu Chen, Bhavin Siritanaratkul, Chien-Neng Liao, Alexander Cowan

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Materials Chemistry

Unraveling Real-Time Dynamics in Mg-to-MgH₂ Phase Transformation Using In-Situ Electron Microscopy

Gopi Krishnan, Svetlana Korneychuk, Lars Bannenberg, Herman Schreuders, Joerg Jinsheck, Bernard Dam

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Organic Chemistry

Isomeric and Tautomeric Structure of Amino Imino 5H-pyrrolo[3,4-b]pyridine Derivatives Revisited

Olga Ovdiichuk, Volodymyr Tkachuk, Andriy Kozytskiy, Olga Hordiyenko

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Chemical Engineering and Industrial Chemistry

A decision support framework for upscaling sustainable bio-based technologies: integration of digital twins and life cycle assessment

Zhimian Hao, Lukas Schertel, Wadood Hamad, Polina Yaseneva

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Analytical Chemistry

Zero- to Ultralow-field Control of Hyperpolarized Nuclear Spin Orders in Acetonitrile Solvent

Jingyan Xu, Raphael Kircher, Roman Picazo-Frutos, Dmitry Budker, Danila Barskiy

225

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Inorganic Chemistry

Solvent-Free Photochemical Formation of Cubane-type Ru Complexes from Organometallic Ionic Liquids with Cyanoborate Anions

Haruka Koshino, Zi Lang Goo, Sugimoto Kunihisa, Tomoyuki Mochida

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Inorganic Chemistry

Effective and Scalable Mechanochemical Synthesis of Platinum(II)-heteroleptic Anticancer Complexes

Fatin Rashid, Christopher P Gordon, Jennette A Sakoff, Jayne Gilbert, Felipe Garcia, Janice R Aldrich-Wright

127

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Theoretical and Computational Chemistry

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

Qianrong Guo, Saiveth Hernandez, Pedro Ballester

402

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Catalysis

Following Composition Changes in Gold Oxides Through Abnormal Peak Potential Shifts

Shengxiang Yang, Dennis G. H. Hetterscheid

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Analytical Chemistry

Optimization of electron-induced dissociation parameters for molecular annotation of glycerides and phospholipids in fast LC-MS

Vincen Wu, Abraham Moyal, Alaa Othman, Nicola Zamboni

163

Downloads

Physical Chemistry

Direct measurements of thermodynamic stability of melt-quenched and vapor-deposited 1,3,5-tris-(α-naphthyl)benzene glasses

Ilya Balakhontsev, Aleksander Sukhov, Andrey Sokolov, Timur Mukhametzyanov, Dmitrii Bolmatenkov, Sufia Ziganshina, Almaz Zinnatullin, Boris Solomonov, Mikhail Yagofarov

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Theoretical and Computational Chemistry

Scholia Chemistry: access to chemistry in Wikidata

Egon Willighagen, Denise Slenter, Adriano Rutz, Daniel Mietchen, Finn Nielsen

114

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Materials Chemistry

p-Orbital Electron Spin Modulation in Carbon Nitrides for Enhanced Near-Infrared Photoelectrochemical Biosensing

Hong Yang, Chaofeng Huang, Wang Li, Yongji Wang, Kaiyuan Wang, Zhuang Wang, Ying Wang, Songqin Liu, Yanfei Shen, Yuanjian Zhang

138

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Materials Science

DNA order/disorder regulates phase separation and dynamics of peptide/DNA condensates

Itai Katzir, Yanbing Wen, Vadim Skoi, Roy Beck, Hao Dong, Ayala Lampel

122

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Energy

Reusing of Industrial Ore Fertilizers as Cathode Electrocatalyst for Dye-sensitized Solar Cells

Qianying Ren, Huawei Zhou

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Physical Chemistry

Machine-Learning Molecular Dynamics Study on the Structure and Glass Transition of Calcium Aluminosilicate Glasses

Takeyuki Kato, Ryuki Kayano, Takahiro Ohkubo

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Organic Chemistry

Formal Single-Carbon Atom Insertion into Imines as a Versatile Entry to Ketenimines and Diverse Amidine Derivatives

Tianyue Zhang, Haiting Ye, Shuangshuang Cai, Silong Xu, Martin Lear, Jing Li

644

Downloads

Theoretical and Computational Chemistry

Advancing Binding Affinity Calculations: A Non-Equilibrium Simulations Approach for Calculation of Relative Binding Free Energies in Systems with Trapped Waters

Swapnil Wagle, Christopher Bayly, David Mobley

121

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Physical Chemistry

Refining Structural Analysis of Proteins: Automated Methods to Measure Transition Dipole Strength of Single Residues

Dalton Boutwell, Amanda Cao, Allison Walker, Lauren Buchanan

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Earth, Space, and Environmental Chemistry

Metabolomic Profiles of Limulus Polyphemus Eggs

Yu-Pu Juang, Yuxin Huang, Susan Linder, Megan Keene, Nathan Sheldon, Joanna Burger, Tim Cernak

259

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Physical Chemistry

Spatially-Aware Diffraction Mapping Enables Fully Autonomous MicroED

Dmitry Eremin, Kunal Jha, David Delgadillo, Hongyu Zhang, Samuel Foxman, Samuel Johnson, Niko Vlahakis, Duilio Cascio, Vincent Lavallo, Jose Rodríguez, Hosea Nelson

265

Downloads

Theoretical and Computational Chemistry

Computational Studies Reveal Insights on a Light-Harvesting System with Phycocyanobilin

Subhasish Chatterjee

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Theoretical and Computational Chemistry

Artificial Intelligence Based in silico Clinical Trials for Vaccines

Palak Gupta, Akshita Singh, Debaprasad Mukherjee

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Inorganic Chemistry

Mechanistic Studies of Oxidative Degradation in Diamine-Appended Metal–Organic Frameworks Exhibiting Cooperative CO2 Capture

Shuoyan Xiong, Alistair Sterling, Nikolay Tkachenko, Rhea-Donna Reyes, Hsinhan Tsai, jaeheon Lee, Yu Chen, Yang Wang, Matthew Dods, David Lu, Ziting Zhu, Jonas Börgel, Jeong Won Kim, Abigail Schmeiser, Junyang Meng, Hiroyasu Furukawa, Aaron Peters, Bryan McCloskey, Jeffrey Reimer, Simon Weston, Martin Head-Gordon, Jeffrey Long

387

Downloads

Theoretical and Computational Chemistry

Q-DFTNet: A Chemistry-Informed Neural Network Framework for Predicting Molecular Dipole Moments via DFT-Driven QM9 Data

Dennis Delali Kwesi Wayo, Mohd Zulkifli Bin Mohamad Noor, Masoud Darvish Ganji, Camila Martins Saporetti, Leonardo Goliatt

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Biological and Medicinal Chemistry

Identification of Effective Cyclin-Dependent Kinase 3/Cyclin E Inhibitors Using Multi-Level Computational Screening and Simulation

Srutishree Sarma, Dikshita Dowerah, Shilpa Neog, Nishant Biswakarma, Priyanka Dutta, Gaurisankar Phukan, Ramesh Chandra Deka

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Chemical Engineering and Industrial Chemistry

Cavitation Dynamics using Biofluidic Riblets and Beveled Trailing Edges on MHKF-180 Hydrofoils

Prabhakar Kumar, Ravi Shakya, Pushpendra Kumar Shukla, Tulsi Ram Sahu, Alok Kumar, Sudip K. Pattanayek, Ashish Garg

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Energy

Hierarchical Moiety-Aware Graph Transformer for Li-metal Electrolyte Formulation Design

Luca Mondonico, Hance Su, Jacob Florian, Il Rok Choi, Hao Lyu, Zhenan Bao, Yi Cui

791

Downloads

Polymer Science

Amplification of Asymmetry for Dynamic Helical Polymers through 1:1 Host-Guest Interactions: Theoretical Models for Majority Rule and Sergeants and Soldiers Effects

Nozomu Suzuki, Daisuke Taura, Yusuke Furuta

239

Downloads

Analytical Chemistry

RGB Color Correction and Gamut Limitations in Smartphone-Based Kinetic Analysis of Chemical Reactions

Calum Fyfe, Jing Zhang, Shengkai Yu, Marc Reid

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Materials Chemistry

Chemical Vapor Deposition of Zirconium(IV) Sulfide on Flexible Polymers

Jesse Cohan, Abigail Berube, Daniela Chavez, Luke Davis

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Analytical Chemistry

Collision-Induced Unfolding of High-m/z Native-like Protein Ions within a Trapped Ion Mobility Spectrometer

Olakunle Akinola, Nicholas Borotto

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Biological and Medicinal Chemistry

Mucin 1 Antigen Mimetic Functionalized Mannosylated Peptide Nanofibers for Antigen Uptake and Immune Modulation

Cristina Nativi, Silvia Fallarini, Andrea Sodini, Filippo Susini, Gaia Lesca, Silvia Scaglione, Elisabetta Federica Palamà, Francesca Maestrelli, Maria Cristina Salvatici, Federica Cefalì, Mustafa O. Guler, Ayse Begun Tekinay

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Organic Chemistry

Practical Chan-Evans-Lam Cu(II)-Catalyzed C-O Cross-Couplings: Broadening Synthetic Access to Functionalized Vinylic Ethers

San Pham, Frank McDonald

259

Downloads

Materials Chemistry

Turn-on Conductivity with Proton-Coupled Electron Transport in Metal–Organic Frameworks

Erik Svensson Grape, Carl Brozek

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Analytical Chemistry

In Situ Cryogenic X-ray Photoelectron Spectroscopy Unveils Metastable Components of SEI layers in Li-ion Batteries

Dan-Thien Nguyen, Venkateshkumar Prabhakaran, Vaithiyalingam Shutthanandan, Karl T Mueller, Vijayakumar Murugesan

116

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Inorganic Chemistry

Effects of Secondary Sphere Hydrogen Bonds on Non-heme Iron Mediated Nitrite Reduction and Fe(III)2(μ-O)2 cores

Andrew LaDuca, Writhabrata Sarkar, Jared Gonder, John Gilbertson, Nathaniel Szymczak

149

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Polymer Science

Styrene-Based Copolymers Exhibiting Unusual Glass Transition Breadth, Facile Autonomous Self-Healing over a Broad Composition Range, and Elimination of the Tg-Confinement Effect: Styrene/2-Propylheptyl Acrylate Random Copolymers

Yixuan Yuan, Tong Wang, Nathan S. Purwanto, Wenshiue O. Young, Stan Brownell, Asghar Peera, Matthew C. D. Carter, Kimy Yeung, Li Li, John M. Torkelson

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Organic Chemistry

Chemical Patterns by Molecular Design

Evgeniy Bortnikov, Arpita Paikar, Ekaterina Zhigileva, Polina Fomitskaya, Noam Ariel, Yael Diskin-Posner, Liat Avram, Ekaterina Skorb, István Sütő, Dezső Horváth, Ágota Tóth, Sergey Semenov

184

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Theoretical and Computational Chemistry

Protein-Based QM-CGMM

Activating Solid-State Triplet-Triplet Annihilation Upconversion via Bulky Annihilators

Lukas Naimovičius, Liwia Wołek, Simon Zhang, Andrew Pun

121

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Organometallic Chemistry

Spotlight on Mechanosterics: A Bulky Macrocycle Promotes Functional Group Reactivity in a [2]Rotaxane

Thomas Pickl, Claire Stark, Diego Briganti, Massimiliano Curcio, Alexander Pöthig

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Analytical Chemistry

Toxicity Identification Evaluation Techniques Isolate Zinc and 6PPD-Q as Causes of Acute Lethality to Rainbow Trout in Municipal Stormwaters

Josh Baker, Joseph Monaghan, Angelina Jaeger, Ian Cronshaw, Erik Krogh, Howard Bailey

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Physical Chemistry

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

James D. Nicholas, Erica Del Grosso, Andrew J. deMello, Josep Puigmartí-Luis, Francesco Ricci, Alessandro Sorrenti

377

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Polymer Science

Shape-Memory Polymers from CO2, 1,3-Butadiene and L-Lactide using “Scrambling Polymerizations” Strategy

Zhuorui Zhang, Yao Li, Kaihao Chen, Hao Hong, Shenghao Li, Jun Ling, Xufeng Ni

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Energy

Coupled Benchtop NMR and EPR Spectroscopy Reveals the Electronic Structure of Viologen Radicals in a Redox Flow Battery

Giu. A. Silva Testa, Mathijs A. Damhuis, Johannes A.A.W. Elemans, Evan Wenbo Zhao

357

Downloads

Nanoscience

Genetic encoding and mutagenesis of RNA droplet phenotypes

William Verstraeten, Mai P. Tran, Alena Taskina, Moritz Hamberger, Edward W Green, Michael Platten, Claudia Helbig, Kerstin Göpfrich

117

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Chemical Education

Visual skills in the arts and their potential in chemistry education

Madeleine Dempster, Steven Ganescu, Charlene Lau Ahier, Amanda Bongers

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Materials Chemistry

Interlayer spacing control of MoS2 with covalent thiol functionalization: Understanding structure and electrochemistry from experiments and simulation

Jaehoon Choi, Kyeonghyeon Nam, Yoga T. Malik, Robert Leiter, Maider Zarrabeitia, Christoph Scheurer, Simon Fleischmann

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Biological and Medicinal Chemistry

Affinity-based protein profiling of the antiviral natural product Nanchangmycin

Santiago Leiva, Chloé Freyermuth, Stéphane Claverol, Daniele Mantione, Emmanuelle Thinon

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Chemical Engineering and Industrial Chemistry

Optimizing Lubricant Deposition on Hair-like Substrates Using Cationic Polymer/Anionic Surfactant Complexes

Nikol K. Dimitrova, Mihail T. Georgiev, Svetoslav E. Anachkov

192

Downloads

Biological and Medicinal Chemistry

Toward high-density streptavidin arrays on DNA origami nanostructures

Lukas Rabbe, Emilia Tomm, Guido Grundmeier, Adrian Keller

128

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Inorganic Chemistry

Extended theoretical investigations based on the best LEEC champions reported in early 2022

Mona Sunaydih Alsaeedi

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Inorganic Chemistry

Phosphine-Catalyzed C(sp2)–H Bond Activation with a Heterometallic Nickel---Aluminum Complex

Joseph Zurakowski, Benedek Stadler, Marcus Drover, Mark Crimmin

488

Downloads

Analytical Chemistry

The changing landscape of opioid use; strength, adultera-tion and implications for harm reduction

Gyles Cozier, Matthew Gardner, Alexander Power, Molly Millea, Sarah Barrett, Guy Jones, Fiona Measham, Tom Freeman, Tom Haines, Stephen Husbands, Jennifer Scott, Peter Sunderland, Oliver Sutcliffe, Christopher Pudney

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Polymer Science

Nanosized microplastics damage cell membranes by altering lateral and transverse distributions of cholesterol

Andrey A. Gurtovenko

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Biological and Medicinal Chemistry

DFT-Assisted Evolution of In-Cell Protein-Acetylation Catalyst

Misuzu Habazaki, Mayo Yamazaki, Kohei Watanabe, Ryo Takita, Kenzo Yamatsugu, Shigehiro Kawashima, Motomu Kanai

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Theoretical and Computational Chemistry

tmQMg* Dataset: Excited State Properties of 74k Transition Metal Complexes

Hannes Kneiding, David Balcells

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Analytical Chemistry

Method and theory of genome profiling (GP) developed for identification and classification of organisms

β-Arylation of Indanone Derivatives via α-Carbamoylation/Elimination of Isocyanate Sequence

Moe Morimoto, Ryoma Shimazumi, Vishal Kumar Rawat, Hayato Fujimoto, Mamoru Tobisu

532

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Theoretical and Computational Chemistry

Computational Exploration of Ni-P Bulk Metallic Glasses via Machine Learning Potentials

Md Sharif Khan, Nongnuch Artrith, Oliviero Andreussi

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Organic Chemistry

Twelve-fold dearomative esterification of (6,6)carbon nanobelt

Tsubasa Okumura, Daiki Imoto, Yuri Arachi, Akiko Yagi, Takehisa Maekawa, Kenichiro Itami

231

Downloads

Catalysis

Catalytic Hydrogenation of a Ruthenium Carbonyl to Formyl Enabled by Metal-Ligand Cooperation

Allison Smith, Sergio Fernández, Stephen Tereniak, Shahbaz Ahmad, Abhishek Kumar, Chun-Hsing Chen, Nilay Hazari, Mehmed Ertem, Alexander Miller

163

Downloads

Biological and Medicinal Chemistry

Mechanistic and Kinetic Insights into Nucleobase Oxidation: Detection of Radical Intermediates in Thymine Oxidation Using SH2′ Radical Trapping

Peter Williams, Daniel Gugan, Andrew Rickard, Victor Chechik

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Organic Chemistry

Monofluoromethyl Radical Mediated Halogen-Atom Transfer

Nagarajan Ramkumar, Anete Patricija Raiskuma, Larisa Baumane, Sergey Belyakov, Kaspars Traskovskis, Janis Veliks

656

Downloads

Biological and Medicinal Chemistry

Functionalized 1H-benzo[d]imidazoles that Confer Protective Effects in a Phenotypic CLN3 Disease Patient-Derived iPSC Model

Princess Simeon, Ramu Venkatesan, Xiaoyu Hao, Angelica Carmona, Sohel Daria, Yazen Alnouti, Paul Trippier

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Physical Chemistry

Automatic identification and visualization of reaction mechanisms contained within direct dynamics simulations

Trent Kobulnicky, Emmanuel Boafo, George Barnes

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Chemical Engineering and Industrial Chemistry

RESILIENCE: Ten Principles for Building Resilient Chemistry for a Volatile World

Carina Vieira, Daniela Malafaia, Diana Cunha, Joana Leal, Joao Antonio, Pedro Gois, Javier Garcia-Martinez, Timothy Noël, Martyn Poliakoff

296

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Biological and Medicinal Chemistry

From Inert to Active: Charge-Compensated Metallacarboranes with High Toxicity and Anticancer Potential

Michalina Gos, Waldemar Goldeman, Mateusz Psurski, Anna Boguszewska-Czubara, Joanna Wietrzyk, Tomasz M. Goszczyński

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Biological and Medicinal Chemistry

An Alternative Strategy for Albumin Binding in Therapeutics. Proof-of-Concept Synthesis of Metallacarborane–Insulin Conjugates.

Jakub Cebula, Krzysztof Fink, Waldemar Goldeman, Beata Filip-Psurska, Michalina Gos, Zbigniew J. Leśnikowski, Janusz Boratyński, Tomasz M. Goszczyński

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Physical Chemistry

Enhancement of the super-resolved optical photothermal infrared signal increase at lower temperatures

Karolina Kadela, Szymon Tott, Karolina Kosowska, Tetiana Stepanenko, Maciej Roman, Tomasz Wrobel

189

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Materials Chemistry

Denser than diamond: Novel ultrahard orthorhombic C12

Samir F. Matar, Vladimir L. Solozhenko

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Chemical Engineering and Industrial Chemistry

An explicit dual-site BET isotherm model for the prediction of nonideal competitive and cooperative adsorption equilibrium

Nicholas Stiles Wilkins, David Murray McKinnon, Tai Tran Thanh Nguyen, Kasturi Nagesh Pai, Gaurav Chachra, Ping Song, Sabereh Rezaei

144

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Inorganic Chemistry

Modifications to the primary and secondary coordination sphere of CoII complexes direct reactivity with O2.

Ethan Zars, Carolina Rivera, Shuhan He, Nathaniel Szymczak

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Theoretical and Computational Chemistry

Weighted Ensemble Simulation: Advances in methods, software, and applications

Lillian Chong, Daniel Zuckerman

127

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Materials Chemistry

Side-Chain Dipolar Character Controls Threshold Voltage in Solution-Processed Organic Single-Crystal Transistors

Shohei Kumagai, Takeru Koguma, Takuya Seki, Go Watanabe, Ryoya Kimura, Masafumi Yano, Hiroyuki Ishii, Jun Takeya, Toshihiro Okamoto

126

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Polymer Science

Mapping structures and dynamics with frequency-correlated diffusion exchange

Sophia Fricke, Velencia Witherspoon, Jeremy Demarteau, Brett Helms, Jeffrey Reimer

145

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Organic Chemistry

Direct Synthesis of 2-Substitued Bicyclo[1.1.1]pentanes by Sequential C=C, C–C Functionalization Reactions

Joshua Sailer, Duc Ly, Djamaladdin Musaev, Huw Davies

491

Downloads

Catalysis

Revealing the formation mechanism of trapped and deactivating species in oligomerization of 1-butene by using FT-ICR mass spectrometry

Sepideh Izaddoust, Idoia Hita, Timo Kekäläinen, Jose Valecillos, Janne Jänis, Pedro Castaño, Eva Epelde

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Catalysis

Clean Production of Chlorine (Cl2) and Hypochlorous Acid (HOCl) from Photocatalytic and Photoelectrochemical Brine Splitting

Rohul Adnan, Yun Hau Ng

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Materials Science

Hot-pressing of eco-friendly CTMP wood fiber networks for mechanical performance and low porosity

Erfan Oliaei, Seyed Ehsan Hadi, Gunilla Pettersson, Amanda Mattsson, Mats Rundlöf, Lars A Berglund

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Catalysis

Towards a complete mechanistic understanding of the CO2 hydrogenation to methanol with the Ru-MACHO catalyst

Mohamed E. A. Safy, Raquel J. Rama, Niklas F. Both, Kathrin Junge, Matthias Beller, Ainara Nova

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Theoretical and Computational Chemistry

Effective Interaction Strength in Liquid Mixtures: Weighting Interaction Potentials with an Effective Occurrence Factor

Anna Luisa Upterworth, Daniel Sebastiani

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Biological and Medicinal Chemistry

Structure-activity relationships of inactive-conformation binding EGFR inhibitors: Linking the ATP and allosteric pockets

Surbhi P. Chitnis, Florian Wittlinger, Mareike Möllers, Tyler J. Hartman, Marcel Günther, Michael J. Eck, Stefan A. Laufer, David E. Heppner

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Inorganic Chemistry

Vapochromism Induced by Volatile Organic Compounds with Low Coordinating Ability in a Benzimidazole-derived N-Heterocyclic Carbene–Ni(II) Complex

Tatsunari Murakami, Atsunobu Masuno, Masaaki Okazaki, Shun Ohta

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Theoretical and Computational Chemistry

Extrapolating Local Coupled Cluster Calculations Toward CCSD(T)/CBS Binding Energies of Atmospheric Molecular Clusters

Yosef Knattrup, Jonas Elm

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Theoretical and Computational Chemistry

Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations

Jinming Hu, Hassan Nawaz, Yuting Rui, Lijie Chi, Arif Ullah, Pavlo O. Dral

106

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Materials Chemistry

Ionic liquid-modified resorcinol formaldehyde resins: synthesis and applications to methylene blue removal

Martin Tiano, Sara Asad, Ning Zhang, Selene Charlemont, Elsa Manseur, Stéphane Daniele

140

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Theoretical and Computational Chemistry

A Survey of Molecular Representation Learning: From Single Modalities to Foundation Models

Yonatan Harnik, Eden Specktor, Yarden Cohen, Anat Milo, Ari Pakman

166

Downloads

Inorganic Chemistry

Defect Tolerance via External Passivation in the Photocatalyst SrTiO3:Al

Kanta Ogawa, Seán R Kavanagh, Fumiyasu Oba, Aron Walsh

155

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Inorganic Chemistry

EDTA chelates from lithium to uranium surveyed by deposited data of crystal structures

Daisuke Noguchi

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Biological and Medicinal Chemistry

Green Fluorescent Protein SELEX: Immobilization Chemistry and His-tag Epitope Bias

Stefen Stangherlin, Tyler Malloch, Anthony Clarke, Juewen Liu

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Biological and Medicinal Chemistry

A chemogenetic strategy for inhibiting G protein-coupled receptor activity using metal coordination

Tomohiro Doura, Takuto Sugawara, Hajime Inoue, Muneo Tsujikawa, Yukiko Michibata, Itaru Hamachi, Shigeki Kiyonaka

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Chemical Education

Quantifying the Association of Caffeine Using NMR Spectroscopy in the Organic Chemistry Laboratory

Renuka Baral, Jackson V. Gunn, C. Scott Hartley

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Theoretical and Computational Chemistry

Librarian of Alexandria: An Extensible LLM-based Chemical Data Extraction Pipeline

Morgan Grougan, Mark A. Hix, Alice R. Walker

101

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Materials Science

Establishing the Compatibility of Anolytes and Catholytes in Dual Electrolyte Solid-State Batteries

Tyler Pennebaker, Elias Sebti, Abhishek Panchal, Chen-Jui Huang, Yulia Trenikhina, Tianyu Li, Yan Li, Yuheng Li, Stephen Kelly, Ying Shirley Meng, Pieremanuele Canepa, Raphaële Clément

222

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Physical Chemistry

Amino Acid Nanoaggregates in Water Ice Revealed by Conformation-Dependent Organic Phosphor: Implication for Prebiotic Chemistry

Hongping Liu, Hao Su, Ning Chen, Baicheng Zhang, Aoyuan Cheng, Xiaoyu Chen, Xuepeng Zhang, Xiaoguo Zhou, Yongxiang Gao, Wenhui Zhao, Yi Luo, Guoqing Zhang

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Polymer Science

Two for one: Semi-crystalline and amorphous materials via multi-temperature 3D printing from one formulation

Michael Göschl, Dominik Laa, Thomas Koch, Evan Constable, Andrei Pimenov, Jürgen Stampfl, Robert Liska, Katharina Ehrmann

102

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Organic Chemistry

Accelerating Medicinal Chemistry: A C(sp3)-rich Fragment Toolbox for Redox-Neutral Cross-Coupling

Jet Tsien, Áron Péter, Xin Zheng, Shuanghu Wang, Baiyang Jiang, Megan Emmanuel, Martins Oderinde, Philippe Bolduc, Michael Nicastri, Shalini Dey, Michael Collins, Johnny Lee, Martin Bravo, Maximilian Palkowitz, Jennifer Qiao, Yu Kawamata, Phil Baran

2,548

Downloads

Theoretical and Computational Chemistry

Polynomial Scaling Localized Active Space Unitary Selective Coupled Cluster Singles and Doubles

Shreya Verma, Ruhee D'Cunha, Abhishek Mitra, Matthew R. Hermes, Stephen K. Gray, Matthew Otten, Laura Gagliardi

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Chemical Engineering and Industrial Chemistry

Data-Driven Recursive Kinetic Modeling for Fenton Reaction

Tian-Wei Hua, Gui-Xiang Huang, Chen Qian, Hou-Wei Zeng, Jun Jiang, Han-Qing Yu

421

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Analytical Chemistry

Assessing Exposure to Plastic Related Chemicals in Second-Trimester Pregnancy: A Suspect Screening Approach

JUNJIE YANG, Dimitri Abrahamsson, Julian Edwards, Miaomiao Wang, Erin DeMicco, Rachel Morello Frosch, June-Soo Park, Tracey Woodruff

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Analytical Chemistry

Improved MALDI-MS Imaging of Polar and 2H-1 Labeled Metabolites in Mouse Organ Tissues

Siva Swapna Kasarla Kasarla, Antonia Fecke, Vera Flocke, Uli Flögel, Karl Smith, PRASAD PHAPALE

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Physical Chemistry

Calculated Magnetic and Geometric Structures of Neutral Copper Oxide Clusters

Chase Rotteger, Hannah Rucker, Madison Sobol, Scott Sayres

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Energy

Revealing and Mitigating Crossover-Driven Side Reactions in Ferrocyanide-Based Redox Flow Batteries

Emma Latchem, Thomas Kress, Muireann de h-Óra, Anqi Wang, Qilei Song, Alexander C Forse

360

Downloads

Theoretical and Computational Chemistry

How to generalize machine learning models to both canonical and non-canonical peptides

Raúl Fernández-Díaz, Rodrigo Ochoa, Thanh Lam Hoang, Vanessa Lopez, Denis Shields

452

Downloads

Polymer Science

One-Step Radical-Induced Synthesis of Graft Copolymers for Effective Compatibilization of Polyethylene and Polypropylene

Moritz Kränzlein, Shilin Cui, Jenny Hu, Anne LaPointe, Brett Fors, Geoffrey Coates

322

Downloads

Physical Chemistry

Microwave-Free Nuclear Spin Hyperpolarization through Photo-CIDNP in Static and Rotating Solids

Venkata SubbaRao Redrouthu, Sajith V Sadasivan, Asif Equbal

110

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Theoretical and Computational Chemistry

Theoretical Studies on the Adsorption and Degradation of Carbon-Supported Pt- and Pt-Oxide Nanoparticle Electrocatalysts

Julia Bord, Marcin Rybicki, Matthias Baldofski, Christoph Jung, Timo Jacob

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Analytical Chemistry

Increasing the Throughput of CE-SDS Experiments for the Determination of Purity in Biotherapeutic Products – A Bridging Case Study

George Bou-Assaf, Dana Tribby, Marcia Santos

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Organic Chemistry

Triply Responsive Control of Anion/Cation Transport with an Artificial Ion Channel Responsive to Multiple Stimuli

Javid Ahmad Malla, Kharina J. Fenton, Adinarayana Bellamkonda, Samuel I. Fidler, Mark I. Wallace, Charlie McTernan

290

Downloads

Materials Chemistry

Partially Exfoliated and Oxidized V2CTx MXene as a Beneficial Support for the Oxygen Evolution Reaction

Bastian Schmiedecke, Thorsten Schultz, Bing Wu, Norbert Koch, Zdenek Sofer, Michelle Browne

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Nanoscience

Tight-Anchoring of Gold Nanoparticles to Polymer-Wrapped Semiconducting Single-Walled Carbon Nanotubes for Biosensor Applications

Brendan Mirka, Jianfu Ding, François Lapointe

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Catalysis

Monodentate Halogen Bond Activation of Aziridines in Formal [3+2] Cycloadditions

Mattis Damrath, Boris Johannes Nachtsheim

530

Downloads

Catalysis

N2 as a Quantitative FTIR Probe Molecule for Reliable Assessment of the Dispersion of Ru Supported on Hydroxyapatite

Sabrina Akrour, Alexandre Vimont, Guylène Costentin, Cyril Thomas

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Theoretical and Computational Chemistry

Autopylot: Pragmatic Excited State Electronic Structure Benchmarking

Gregory Curtin, Madeline Thomas, Elisa Pieri

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Materials Chemistry

Homogeneous Boroaluminate Xerogels: Synthesis, Characterization, and Catalysis

Michal Mlynek, Aleš Stýskalík, Jaroslav Dorošenko, Petr Machač, Tomáš Pokorný, Lucie Šimoníková, Jiří Pinkas, Zdeněk Moravec

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Chemical Engineering and Industrial Chemistry

A versatile setup for determining the hydrogen and oxygen permeability of electrolyzer membranes and MEAs

Leander Treutlein, Ali Javed, Hans Kungl, André Karl, Tobias Hilche, Eva Jodat, Rüdiger-A Eichel

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Biological and Medicinal Chemistry

Characterization of a semiquinone radical bound in the active site of respiratory complex I by hyperfine EPR spectroscopy

Eleanor Clifford, John Wright, Alberto Collauto, Judy Hirst, Maxie Roessler

120

Downloads

Theoretical and Computational Chemistry

Design Rules to Engineer the Spin Structure of Cr4+ Molecular Qubits via Matrix Modularity

Lorenzo Baldinelli, Diego Sorbelli, Michael Toriyama, Giovanni Bistoni, Filippo De Angelis, Giulia Galli

317

Downloads

Chemical Engineering and Industrial Chemistry

A new method for the simulation of catalyst deactivation in fixed- and fluidized-bed reactors

Mauro Andrea Pappagallo, Tilman Schildhauer, Oliver Kroecher, Emanuele Moioli

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Organic Chemistry

Kinetically controlled hetero-fusion is a systems-level behaviour of polymer nanoparticle populations

Stephen Fielden, Sean Collins, Matthew Derry, Caterina Ducati, Simon Fairclough, Alisha Miller, Rachel O'Reilly, Paul Topham

118

Downloads

Theoretical and Computational Chemistry

Velocity Rescaling in Surface Hopping Based on Atomic Contributions to Electronic Transitions

Eduarda Sangiogo Gil, Lea M. Ibele, Richard Bleyer, Leticia González

111

Downloads

Materials Science

Elastic properties of [Cu(Cl-acac)2] investigated by single crystal micro-focused X-ray diffraction.

Arnaud Grosjean

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Energy

Contact loss in all solid-state Li-ion batteries via deposition of impurities

Sundeep Vema, James Gott, Hao Yin, Ashley Roach, Geoff West, Norman Fleck, Vikram Deshpande, Clare Grey

350

Downloads

Catalysis

Net enhanced 1H NMR signals in symmetric molecules produced via heterogeneous hydrogenation with parahydrogen over immobilized metal complexes

Simon Babenko, Ivan Skovpin, Dudari Burueva, Nazim Mustafin, Nikita Chukanov, Larisa Kovtunova, Igor Koptyug

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Physical Chemistry

Unraveling the effects of Fe-incorporation on high-performance water-splitting MIS photoanodes

Kanokwan Klahan, Gilles Patriarche, Osmane Camara, Rüdiger-A. Eichel, Sylvain Chambon, Patrick Garrigue, Sareeya Bureekaew, Gabriel Loget, Pichaya Pattanasattayavong

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Materials Science

Impact of Surface Functionalization on the Electronic and Optical Properties of Ti2C MXenes

Sruthi T, Kavyasree N, Sneha A K, Vincent Mathew

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Theoretical and Computational Chemistry

Mechanochemistry of Phosphate Esters with External Electric Fields

Zhaoran Zhu, James P. Ewen

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Organic Chemistry

Controlling the Helicity and Handedness of Polyaromatics with Isobenzofuranophane

Abhijeet Agrawal, Israa Shioukhi, Yinon Deree, Benny Bogoslavsky, Ori Shalev, Roy Hoffman, Ori Gidron

253

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Catalysis

Oxidation-enhanced piezocatalytic activity in carbon nitride-based catalysts for hydrogen and hydrogen peroxide production

Ying Pan, Luocheng Liao, Xinwen Zhang, Yunya Liu, Ran Su, Nieves Lopez Salas

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Chemical Engineering and Industrial Chemistry

Design principles for air tolerance in pyridinium-based flow batteries

Mark Edgell Carrington, Erlendur Jónsson, Clare Grey

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Materials Chemistry

Gold nanoparticles capped with liquid crystalline azobenzene ligands: the effect of terminal groups on particle aggregation

Ran Kato, Nobuyuki Hara, Jun Yoshida

103

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Polymer Science

Multi-objective Bayesian optimization for experimental design in copolymerization and revealing chemical mechanism of Pareto fronts

Hiromu Yamada, Shogo Takasuka, 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

300

Downloads

Polymer Science

Recyclable Ethylene-Vinyl Acetate Covalent Adaptable Networks and Their Structure-Property Relationships

Logan Fenimore, Mathew Suazo, Boran Chen, Stephanie Barbon, Hayley Barbon, Evelyn Auyeung, Colin Li Pi Shan, John Torkelson

127

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Catalysis

Insights from Reactions of Phylogenetically Related Thioesterases with Semi-Synthetic Substrates

Zachary Litman, Yuanhuang Chen, David H. Sherman

169

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Organic Chemistry

Automated Iterative N-C and C-C Bond Formation

Theodore Tyrikos-Ergas, Sevasti Agiakloglou, Antonio J. Laporte, Wesley Wang, Chieh-Kai Chan, Clare E. Wells, Christopher K. Rakowski, Rachel I. Hammond, Jia Qiu, Jonathan D. Raymond, Tiago Vieira, John Limanto, Marc N. Feiglin, Daniel J. Blair, Martin D. Burke

633

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Polymer Science

Polymer microstructure directs the solvent-selective swelling response of polymer brushes

Adam Humpal, Alexander Dhupar, Ram Prasad Sekar, Nancy Muyanja, Anuj Chauhan, Ramya Kumar

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Materials Science

N-Heterocyclic Carbenes as Clickable Molecular Anchors for Electrochemical Surface Functionalization

Antoine Juneau, Ahmadreza Nezamzadeh, Béatrice Laberge, Anastasia Messina, Justin Lomax, Jashanpreet Kaur, Vikram Singh, Thilini M. Suduwella, Mark D. Aloisio, Paul J. Ragogna, Cathleen M. Crudden, Janine Mauzeroll

123

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Catalysis

On the Hydrolysis of the Urethane Bond Catalyzed by Pseudomonas sp. MIS38 Lipase: a QM/MM Mechanistic Insight

Luís M. C. Teixeira, Pedro Paiva, Martin B. Johansen, Andreas Sommerfeldt, Allan R. Petersen, Laura Rotilio, Alexander Sandahl, J. Preben Morth, Peter Westh, Daniel E. Otzen, Pedro A. Fernandes, Maria J. Ramos

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Analytical Chemistry

Modular Grid Optodes for Simultaneous Multiparameter Imaging via RGB Detection: a Spatially Patterned Approach to High-Resolution Chemical Sensing

Andrey Kalinichev, Martin Rasmussen, Felix Hoch, Zuzanna Parnicka, Jacek Fiutowski, Klaus Koren, Casper Kunstmann

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Inorganic Chemistry

Bridging the Gap Between Synchrotron and Laboratory-Based In Situ Powder Diffraction

Simon Vornholt, John Ferrari, Bryce Mullens, Bryan Sanchez Monserrate, Jan Hofmann, Peter Chupas, Karena Chapman

106

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Catalysis

Preparation of Pyridine(Diimine) Bismuth Cations and Demonstration of Versatile Lewis Acid Activity

Anthony Alfaro, Valerie Schmidt

260

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Theoretical and Computational Chemistry

Organic Solubility Prediction at the Limit of Aleatoric Uncertainty

Lucas Attia, Jackson W. Burns, Patrick S. Doyle, William H. Green

773

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Chemical Engineering and Industrial Chemistry

Defining economic and environmental typologies across 77 countries to prioritize opportunities for non-sewered sanitation

Hannah Lohman, Yalin Li, Xinyi Zhang, Victoria Morgan, Shion Watabe, Lewis Stetson Rowles, Roland Cusick, Jeremy Guest

184

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Organic Chemistry

Simple Access to 2,5-Disubstituted Thiazoles via Cyclisation of N-Substituted α-Amino Acids

Hajar Aledwan, Guy Zimmermann, Natalia Fridman, Georgios Vassilikogiannakis, Abed Saady

474

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Organic Chemistry

Selective Recognition and Sensing of Biologically Important Phosphates Using Triptycene-Based Anion Receptors

Ahmad F. Kassir, Daniel Lupp, Jakub Grabowski, Jaroslaw M. Granda, Janusz Jurczak

710

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Theoretical and Computational Chemistry

Simulations of solvent effects on excited state dynamics of p-DAPA, a red single benzene-based fluorophore

Anita Houston Adams, Alice R. Walker

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Analytical Chemistry

Intelligent Sensor-array for the Electrochemical Analysis of Hydroxyurea in Blood Samples of Children Affected by Sickle Cell Anemia

Rajendra Prasad Shukla, Matan Aroosh, Remi Cazelles, Russell E. Ware, Alexander A. Vinks, Hadar Ben-Yoav

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Physical Chemistry

Versatile high-sensitivity EPR using superconducting spiral microresonators

Gediminas Usevicius, Mantas Simenas, Blaise L. Geoghegan, Oscar W. Kennedy, Ignas Pocius, Patrick Hogan, Ana Villanueva Ruiz de Temino, Jean-Baptiste Verstraete, Paulina Verbaityte, Angeliki Chatziathanasiou, G. Antilen Jacob, Mindaugas Kamarauskas, Marius Treideris, Paulius Gecys, Joseph Alexander, Vidmantas Kalendra, Juras Banys, Maxie M. Roessler, John J.L. Morton

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Chemical Education

Enhancing Understanding of Biomedical Polymers through a KEEN Module: A Case Study in Organic Chemistry Education

Koyal Garg, Erin Whitteck

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Organic Chemistry

Bench-stable reagents for modular access to persulfuranyl scaffolds

Renzhe Li, Chang Liu, Chao Hu, Jet Tsien, Michael Hayes, Si-Jie Chen, Yuzuru Kanda, Rohan Merchant, Bryan Matsuura, Tian Qin

1,230

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Materials Chemistry

Organic chromophores as acceptors in Homometallic Yb Molecular Cluster Aggregates for Near-Infrared to Visible Linear Light Upconversion in Solution

Rita B. Cevallos Toledo, Guillermo Mínguez Espallargas, María González-Béjar, Julia Pérez-Prieto

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Biological and Medicinal Chemistry

Escherichia coli ribosomes support translation of (R) and (S) β2-hydroxyacids in vitro: a structural and biochemical study

Chandrima Majumdar, Alexandra Kent, Noah Hamlish, Cathy Zhu, Katelyn Fitzgerald, Alanna Schepartz, Jamie Cate

142

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Catalysis

Chemoselective Oxygenation at C(sp3)-H over C=C Bonds Guided by Polarity Enhancement

Filippo Scarchilli, Marco Galeotti, Sergio Sisti, Jacopo Mancini, Andrea Meuti, Martina Cottone, Michela Salamone, Miquel Costas, Massimo Bietti

427

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Catalysis

In situ structural evolution and activity descriptor of atomically dispersed catalysts during nitrate electroreduction

Daniel S. Braga, Angus Pedersen, Mohd Riyaz, Jesús Barrio, Alexander Bagger, Itamar T. Neckel, Thiago M. Mariano, Manuel E. G. Winkler, Ifan E. L. Stephens, Maria Magdalena Titirici, Raphael Nagao

136

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Energy

Flash Synthesis of High-Performance Sub-Micron Low-Disorder NCA Cathode Single Crystals

Thomas E Ashton, Shutao Wang, Michael J Johnson, Callum J Chisnall, Matthew G Tucker, Helen Playford, Alexander J E Rettie, Jiacheng Wang, Yang Xu, Jawwad A Darr

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Chemical Engineering and Industrial Chemistry

The kinetics to redefine green flavours and fragrances: solvent-free, enzyme-assisted transesterification of rose geranium oil using wool-immobilised Pseudomonas fluorescens lipase

Alisa Wikaputri, Azimmatul Ihwaha, Derek Irvine, Robert Stockman, Stephen Grebby, Parimala Shivaprasad

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Materials Chemistry

Electrochemical and Mechanical Evolution of Sulfide-Based Solid Electrolytes: Insights from Operando XPS and Cell Pressure Measurements

Valerie Siller, Linfeng Xu, Laurent Castro, Aurélie Guéguen, Mario El Kazzi

193

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Catalysis

How Cation Size Modulates Anion Effect in CO2 Electroreduction: Insights From Operando-Mimicking Modeling

Ke Ye, Yulan Han, Fan Wu, Xiran Cheng, Zhiyao Duan, Guozhen Zhang, Peijun Hu, Mårten Ahlquist

165

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Biological and Medicinal Chemistry

Structure and activity of conopressins: Insights into in silico oxytocin/V2 receptor interactions, anti-inflammatory potential, and behavioural studies.

Pooja Dhurjad, Rabi Bazaz, Satyam Pati, Manoj Dandekar, Chandraiah Godugu, Rajesh Sonti

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Organic Chemistry

Asymmetric Total Synthesis of (–)-Crotonine G and (–)-Crotonolide D

Hao Yu, Yutaro Hatano, Peng–Jui Chen, Scott Virgil, Brian M. Stoltz

872

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Theoretical and Computational Chemistry

RNA Binding Mechanism of the FUS Zinc Finger in Concert with Its Flanking Intrinsically Disordered Region

Soichiro Kijima, Akio Kitao

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Polymer Science

Charge Regulation Dramatically Enhances Weak Polyelectrolyte Complexation

David Beyer, Christian Holm, Zhen-Gang Wang

131

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Catalysis

MOF-derived NiFe@C catalysts for the methanation of CO2 under dynamic H2 dropout conditions

Leif Rohrbach, Christian Wilhelm, Wolfgang Kleist

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Physical Chemistry

Chloro-substitution in cyclophane-type TIPS-pentacene dimers produces ISC-born triplets after singlet fission

Aisworika Mohanty, Sushil Lambud, Arka Pratim Ghosh, Robert Bittl, Naitik Panjwani, Kalishankar Bhattacharyya, Sandeep P. More, Jyotishman Dasgupta

180

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Organic Chemistry

Phosphine mediated (3 + 2) cycloaddition of electron-poor terminal alkynes: a concise route to pre-methylenomycin C lactone.

Alexander Wright, Chenxi Zhang, Jing Cao, Yuji Nakano, Lucia Sanchez, Julia DeBono, Sankeert Kapatkar, Gregory Challis, David Lupton

300

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Biological and Medicinal Chemistry

Targeted Detection of Phospholipid Aldehydes in Living Cells by Oxime Ligation

Jacob Vance, Wei-An Chen, Palina Nepachalovich, Caroline Knittel, Maria Fedorova, Neal Devaraj

179

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Nanoscience

From Spheres to Cones: Structural Instabilities and Acidity at Conical Regions in Trivalent Metal Ion Nano-clusters

Jihong Shi, Han Nguyen, Mateo Pescador Arboleda, Styliani Consta

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Catalysis

A Density Functional Theory Investigation of Ammonia Oxidation Pathways on Nickel Oxide

Brendan D. Paget, Shayne J. Johnston, Henry Lim, Leanne D. Chen

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Inorganic Chemistry

N-N Coupling of Nitrosyl Ligands in a Dinitrosyl Iron Complex Mediated by Exogenous Acids

Daniel Beagan, Ethan Zars, Sarah Reed, Nicolai Lehnert, Nathaniel Szymczak

133

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Organometallic Chemistry

Isolable Diaryl Bismuthides: Access to Acyl Bismuthanes and Visible-Light-Induced Reversible Carbon Monoxide Extrusion/Insertion

Felix Geist, Benedikt Narz, Darian Boguslawski, Tobias Dunaj, Sascha Reith, Jordi Poater, Crispin Lichtenberg

105

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Theoretical and Computational Chemistry

Why the Electron Chooses One of Two Symmetry-Related Paths in the Type II Bacterial Photosynthetic Reaction Centers

Rongmei Judy Wei, Christine Kirmaier, Dewey Holten, Jan Kern, Philip D. Laible, Deborah K. Hanson, Gehan Ranepura, Md. Raihan Uddin, Jose Ortiz-Soto, Marilyn R. Gunner

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Materials Chemistry

Melem-PDI polymer network as efficient positive electrode for rechargeable lithium and magnesium batteries

Ruth Gomes, Jan Kraus, Igor Krivtsov, Vivek Wakchaure, Sibylle Riedel, Zhirong Zhao Karger, Johannes Liessem, Martin Oschatz, Maximilian Fichtner, Radim Beranek, Max von Delius

136

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Polymer Science

Bottom-up simulation, reconstruction, and quantification of macromolecule sequences from experimental polymerizations

Supraja Chittari, Peter Dykeman-Bermingham, Bridgette Elder, Abigail Knight

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Nanoscience

Annealing-Driven Phase Control Enables Plasmonic Tunability in Alloy Nanoparticles

Noah Mason, Anthony Branco, Sunhao Liu, Maelisse Trancart, Sangmin Jeong, Connor Sullivan, Sarah Dawes, Smita Chatterjee, Sophia Manukian, Dugan Hayes, Lina Quan, Michael Ross

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Inorganic Chemistry

Small molecule activation by plutonium(III) and uranium(III) organometallic complexes

Megan Keener, Thayalan Rajeshkumar, Cambell Conour, Joshua Woods, Laurent Maron, Polly Arnold

253

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Analytical Chemistry

Designing a Comparative Proteomics Experiment: Retention-time Alignment and Imputation Algorithms Affect Statistical Comparisons Between Samples

Jessica Conforti, Constantine Breus, Elyssia Gallagher

122

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Biological and Medicinal Chemistry

Activity-based FRET detection of glycan turnover in microbiomes

Conor J. Crawford, Greta Reintjes, Vipul Solanki, Manuel G. Ricardo, Jens Harder, Rudolf Amann, Jan-Hendrik Hehemann, Peter H. Seeberger

224

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Catalysis

Regiodivergent α- and β-Functionalization of Saturated N-Heterocycles by Photocatalytic Oxidation

Jonas W. Rackl, Alexander F. Müller, Antonia Profyllidou, Helma Wennemers

1,089

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Organic Chemistry

Accessing N-Unprotected Unnatural α-Amino Acids by Half-Sandwich Chiral-at-Metal Aldehyde Catalysis: Scope and Mechanistic Study

Gang Chen, Hui Liang, Jing Zhao, Chuanyong Wang, Shuming Chen, Jiajia Ma

304

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Biological and Medicinal Chemistry

A de novo designed protein with versatile metal binding and tunable hydrolytic activity

Alexander Hoffnagle, Suppachai Srisantitham, Maximilian Neeley, F. Akif Tezcan

388

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Materials Chemistry

Bonding-imposed crystallization of 1D nanostructures based on a luminescent and anisotropic 2D van der Waals crystal

Steven J. Allison, Soyeong Kwon, Mashnoon A. Sakib, Yinong Zhou, Marshall Campbell, Griffin M. Milligan, SebastianYepez Rodriguez, Jinyu Liu, Dmitri Leo Mesoza Cordova, Takashi Taniguchi, Kenji Watanabe, SungWoo Nam, Ruqian Wu, Maxim R. Shcherbakov, Luis A. Jauregui, Maxx Q. Arguilla

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Physical Chemistry

Enhanced Prediction of Absorption and Emission Wavelengths of Organic Compounds through Hybrid Graph Neural Network Architectures

Dat P. Nguyen, Quyet M. Le, Hoa T. P. Tran, Phuc T. Le, Tin V.T. Nguyen

109

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Theoretical and Computational Chemistry

CytroCell in Aqueous Solution: a Computational and DRIFT Spectroscopy Insight

Anne-Sylvie Fabiano Tixier, Nicolas Michel, Rosaria Ciriminna, Giovanna Li Petri, Giuseppe Angellotti, Ana Rosa Garcia, Mario Pagliaro

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Polymer Science

Reprocessable and highly creep-resistant covalent adaptable networks incorporating azine dynamic cross-links via free-radical polymerization

Mathew Suazo, John Torkelson

125

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Physical Chemistry

A Comparison of Bead-Spring and Site-Binding Models for Weak Polyelectrolytes

Loris Burth, David Beyer, Christian Holm

115

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Chemical Engineering and Industrial Chemistry

Towards the faster development of kinetic models for hemicellulose pyrolysis: An Evans-Polanyi-type approach

Leandro Ayarde-Henríquez, Jacopo Lupi, Bernardo Ballotta, Stephen Dooley

225

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Physical Chemistry

A new perspective on aqueous electrolyte solutions

Gerhard Schwaab, Simone Pezzotti

362

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Organic Chemistry

Modelling and estimation of chemical reaction yields from high-throughput experiments

Tatyana Krivobokova, Razvan-Andrei Morariu, Gianluca Finocchio, Boris Maryasin

564

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Theoretical and Computational Chemistry

Accurate calculation of electron paramagnetic resonance parameters for molybdenum compounds

Maria Drosou, Iris Wehrung, Dimitrios A. Pantazis, Maylis Orio

181

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Materials Science

Hierarchical Porous Microparticles via micro-Continuous Liquid Interface Production of Lyotropic Liquid Crystal Templates

Weiling Xia, Peiran Wei, Kaiwen Hsiao

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Physical Chemistry

On the Influence of Salt Ions on the pH of Aqueous Solutions of Acetic Acid and Ammonia

Pedro madeira

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Nanoscience

Optically Detected Magnetic Resonance on Carbene Molecular Qubits

Simon Roggors, Nico Striegler, Thomas Unden, Oleksiy Khavryuchenko, Alon Salhov, Jochen Scharpf, Martin B. Plenio, Alex Retzker, Fedor Jelezko, Matthias Pfender, Philipp Neumann, Tim R. Eichhorn, Tobias A. Schaub, Ilai Schwartz

675

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Inorganic Chemistry

A Multifunctional Anionic Cyclotriphosphazene-Based MOF Featuring a Heptanuclear Zn(II) Cluster for Selective Chemical Sensing and Efficient Photocatalytic Activity

Afranur Pendar, Elif Özcan, Hüseyin Cengiz Yatmaz, Yunus Zorlu

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Chemical Engineering and Industrial Chemistry

Emerging Perspectives in Non-Newtonian Fluid Dynamics: Research Gaps, Evolving Methods, and Conceptual Limitations

Ashish Garg, Bhargav Akkinepally, Jayati Sarkar, Sudip K. Pattanayek

118

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Physical Chemistry

Salt Effect on DNA Denaturation

Daniel A. Ostrovsky, Mikhail V. Ostrovsky

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Theoretical and Computational Chemistry

Combining Physics-Based Protein–DNA Energetics with Machine Learning to Predict Interpretable Transcription Factor-DNA Binding

Carmen Al Masri, Jin Yu

176

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Organic Chemistry

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

Flynn C. Attard, Andrii Slobodianyk, Roman Bychek, Yaroslav Panasiuk, Philipp Neigenfind, Luca Massaro, Michael Gardiner, Vadym V. Levterov, Phil S. Baran, Pavel K. Mykhailiuk, Lara R. Malins

2,282

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Materials Science

Injectable Biomaterials for Trabecular Bone Regeneration: Current Strategies and Future Directions

Amna Sadiq, Paweł Sać, Nicolas Maciejewicz-Kamiński, Agata Goszczyńska, Miroslawa El Fray

148

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Chemical Engineering and Industrial Chemistry

The Early-Modern History Of The Lead Acid Battery: 1840 To 1940

Enrico Manfredi-Haylock, David Payne

118

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Theoretical and Computational Chemistry

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

Joseph De Luna, Shanahi Chelledie Gonzales, Jimuel Jan Nuqui, Evalyn Capinding, Corazon Sacdalan

191

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Physical Chemistry

Probing Isomers and Conformers by Cryogenic Ion Vibrational Spectroscopy: Deprotonated States of Valine and Aminovaleric Acid

Lane Terry, Maddie Klumb, Deacon Nemchick, Robert Hodyss, J. Mathias WEBER

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Polymer Science

Fully Recyclable and Remarkably Robust Cross-linked Polyethylene Networks via Direct Free-Radical Copolymerization with Disulfide Dynamic Covalent Bonds

Logan Fenimore, Mathew Suazo, Sarah Mitchell, Hadi Mohammadi, Kimberly Miller McLoughlin, Patryk Sewruk, Markus Busch, John Torkelson

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Organic Chemistry

Distance-Dependence of Photo-CIDNP in Biomimetic Tryptophan-Flavin Diads

Tobias Theiss, Guzel Musabirova, Luca Gerhards, Irina S. Anisimova, Ben G. E. Zoller, Thi Ngoc Ha Nguyen, Dmitry Denisov, Anton Schmidt, Sabrina Panter, Stefan Weber, Christoph Tegenkamp, Ilia A. Solov’yov, Jörg Matysik, Tanja Gulder

128

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Organic Chemistry

Photoinduced Cleavage of Alkenyl Fluorides for Nucleophilic Acyl Substitution via In Situ Generated Acyl Fluorides

Emma Gogarnoiu, Melissa Griffin, Ajay Bansode, Joshua Paolillo, Joseph Bergen, Marvin Parasram

477

Downloads

Materials Chemistry

Accelerated Development of Energy Materials through Automation and Artificial Intelligence

Abhishek Soni, Shipeng Jia, Corson Chao, Iwnetim Abate

215

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Catalysis

Covalent Organic Framework Solid Solutions for Combined Near-Infrared Photodynamic and Drug Delivery Cancer Therapy

Andrés Rodríguez-Camargo, Erdost Yildiz, Diego Juela, Felix Richard Fischer, Daniel Graf, Bibhuti Bhusan Rath, Christian Ochsenfeld, Matthias Bauer, Metin Sitti, Liang Yao, Bettina V. Lotsch

276

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Polymer Science

Effective Porous Filler Design for Streaming Potential-Driven Electropolymerization

Suguru Iwai, Ryota Kirino, Elena Villani, Kosuke Sato, George Hasegawa, Norio Ishizuka, Kimihiro Matsukawa, Ikuyoshi Tomita, Shinsuke Inagi

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Inorganic Chemistry

Electronic Manifestations of Scandide Contraction: Theoretical Photoelectron Spectroscopy of Monovalent Group 13 Compounds

Jeanet Conradie, Kristian Torstensen, Pekka Pyykkö, Abhik Ghosh

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Materials Science

Advances in Upconversion Nanoparticle Synthesis Methods for Photovoltaic Solar Cell

Promise Ubah, Olumide Esan, Elvis Okoronkwo

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Catalysis

Node-Solution Microenvironment Governs the Selectivity of Thioanisole Oxidation within Catalytic Zr-based Metal–Organic Framework

Hafsa Abdul Ghuffar, Zaheer Masood, Bin Wang, Hyunho Noh

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Organic Chemistry

Nickel-Catalyzed Cross-Dehydrogenative Aldehyde Allylation

Ammar Ibrahim, Yuriko Fujisato, Paul Zimmerman, John Montgomery

574

Downloads

Organic Chemistry

Structural Diversification of 14-Membered Macrolides by Chemoenzymatic Synthesis

Brian J Curtis, Hannah A Boesger, Jennifer J Schmidt, Maria L Adrover-Castellano, Areeba N Momin, Carolyn A Glasser, David H. Sherman

412

Downloads

Theoretical and Computational Chemistry

Benchmarking the GW Approximation Against Coupled- Cluster Theory for 3d Transition Metals

Laura Galleni, Daniel Escudero, Thomas-C. Jagau, Michiel van Setten, Maristella Alessio

110

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Organic Chemistry

Direct Acylation of Alkyl and Aryl Bromides via Nickel-Catalyzed Aldehyde C–H Functionalization

Sean Calvert, Austin Ventura, Aidan Cosgrove, John Montgomery

378

Downloads

Catalysis

Enzymatic Stereodivergent Synthesis of Azaspiro[2.y]alkanes

Jennifer L. Kennemur, Yueming Long, Catherine J. Ko, Anuvab Das, Frances H. Arnold

868

Downloads

Catalysis

Synthesis of Cyclic Sulfilimines and Sulfoximines via Copper Mediated C(sp2)–H Sulfanylation of Benzylamines with a Catalytic Transient Directing Group

Tsz-Kan Ma, Peerawat Saejong, King-Long Or, Callum S Begg, James A Bull

408

Downloads

Physical Chemistry

Azobenzene DNA intercalator/cyclodextrin pseudo-rotaxane: from photoswitchable chirality and fluorescence to DNA melting control

Olivier Abodja, Astrid Walrant, Sergii Rudiuk, Mathieu Morel, Damien Baigl

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Nanoscience

Charge Transport through Linear Carbon Atomic Chains

James M. F. Morris, Jarred Potter, Elena Gorenskaia, R. Tom Abram, Masnun Naher, Chiara E. Spano, Eloise L. Dixon, Amit Sil, Elodie Rousset, Simon J. Higgins, Richard J. Nichols, Paul J. Low, Andrea Vezzoli

165

Downloads

Polymer Science

Catalyst-free amino-yne click polymerization toward functional polyamides

Jie Zhang, Jie Chen, Anjun Qin, Ben Zhong Tang

116

Downloads

Organic Chemistry

Carbenes Embedded in Cyclic Paraphenylenes: Detection, Ground State Spin-multiplicity, and Möbius Topology

Ku Kajikawa, Francisco Martins, Ryo Murata, Eiichi Kayahara, Shigeru Yamago, Judy Wu, Manabu Abe

170

Downloads

Nanoscience

Peptide photoimmobilization by thiol-ene chemistry for enhanced neural cell adhesion

Yu-Liang Tsai, Sotiria Moschopoulou-Triantafyllidou, Jiyao Yu, Sa'id Albarqawi, Tommaso Marchesi D‘Alvise, Lothar Veith, Rüdiger Berger, Christopher Synatschke

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Theoretical and Computational Chemistry

Enhancing Molecular Structure Elucidation with Reasoning-Capable LLMs

Martin Priessner, Anna Tomberg, Jon Paul Janet, Richard Lewis, Magnus Johansson, Jonathan Goodman

156

Downloads

Biological and Medicinal Chemistry

Spiro Hydantoins Can Reverse the Action of Positive Allosteric Modulators on GABAARs

Dimosthenis Koinas, Xiaojuan Zhou, Karol S. Bruzik, Keith W. Miller

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Nanoscience

N-Heterocyclic Carbenes Excel at Functionalizing Diverse Carbon Surfaces with Robust Organic Monolayers

Milad Shamsi, Robert Mayall, Fereshteh Vajhadin, Sara Cheema, Dianne Lee, Ahmadreza Nezamzadeh, Andrea Martinez, Jialang Li, Vinay Saini, Philip Egberts, Justin Lomax, Paul Ragogna, Justin MacCallum, Cathleen Crudden, Viola Birss

186

Downloads

Theoretical and Computational Chemistry

Computing L- and M-edge spectra using the DFT/CIS method with spin-orbit coupling

Aniket Mandal, John Herbert

121

Downloads

Theoretical and Computational Chemistry

Understanding the origin of stereoselectivity in the photochemical denitrogenation of 2,3-diazabicyclo[2.2.1]heptene and its derivatives with non-adiabatic molecular dynamics

Leticia Adao Gomes, Steven Lopez

133

Downloads

Theoretical and Computational Chemistry

Kinetic predictions for SN2 reactions using the BERT architecture: Comparison and interpretation.

Chloe Wilson, María Calvo, Stamatia Zavitsanou, James Somper, Ewa Wieczorek, Tom Watts, Jason Crain, Fernanda Duarte

354

Downloads

Theoretical and Computational Chemistry

Optoelectronic characterization for some of the thermally activated delayed fluorescence (TADF) emitters using Density Functional Theory (DFT).

Mona Sunaydih Alsaeedi

188

Downloads

Polymer Science

QC-Augmented GNNs for Few-Shot Prediction of Amorphous Polymer Properties via Multi-Scale Microstructures

Yiwen Zhang, Zihao YE, Dejun HU, Shutao QI, Zuobang SUN, Junfeng YANG, Yan MA, Yi ZHANG, Junliang ZHANG, Zhiming LI

198

Downloads

Theoretical and Computational Chemistry

Spin-scaled double hybrids with long-range correction solve the TD-DFT overestimation problem in BODIPY dyes: benchmarking and experimental validation

Shebual Sebastian, Vaughan Riley, Binuki Wanniarachchi, Chris Ritchie, Lars Goerigk

160

Downloads

Inorganic Chemistry

Materials Informatics Tools to Analyze Crystal Structures: Crystal Structure of the Novel Ternary Indide ErCo2In

Yuriy Tyvanchuk, Sangjoon Lee, Volodymyr Babizhetskyy, Volodymyr Smetana, Anja-Verena Mudring, Mariya Dzevenko, Emil I. Jaffal, Balaranjan Selvaratnam, Anton O. Oliynyk

158

Downloads

Energy

LASSO for CALPHAD model selection enables data-efficient thermodynamic modeling: an application in thermochemical hydrogen production materials

Pinwen Guan, Bert Debusschere, Sean R. Bishop, Matthew Witman, Anthony H. McDaniel

203

Downloads

Organic Chemistry

Engineering the Photophysics of Cyanines by Chain C1´ Substituents

Ottavio Bedocchi, Jan Polena, Jana Okoroncekova, Petr Slavíček, Petr Klán

180

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Theoretical and Computational Chemistry

A Foundation Model for Accurate Atomistic Simulations in Drug Design

Thomas Plé, Olivier Adjoua, Anouar Benali, Evgeny Posenitskiy, Corentin Villot, Louis Lagardère, Jean-Philip Piquemal

1,953

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Organic Chemistry

Crown ether-cycloparaphenylene hybrid multimacrocycles: Insights into supramolecular gas sensing and biological potential

Yaning Hu, Tong Li, Taotao Su, Wudi Shi, Yabing Yu, Beibei Li, Menghua Li, Sheng Zhang, Yuan-Qing Xu, Qi Liu, Di Wu, Youzhi Xu

539

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Physical Chemistry

Spin-Selective Charge Flow Drives Ultrafast Magnetic Transitions in Type-II Bipolar Magnetic Heterostructures

Yilv Guo, Thomas Heine

132

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Biological and Medicinal Chemistry

An Efficient Machine Learning-Based Prediction Model for JAK2 Inhibitor pIC50

Shengyao Liang

124

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Organometallic Chemistry

Catalytic Reduction of Dinitrogen via Hydroboration

Shun Suginome, Atsushi Okochi, Taiji Nakamura, Asuka Konomi, Hiromasa Tanaka, Kazunari Yoshizawa, Yoshiaki Nishibayashi

473

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Theoretical and Computational Chemistry

Obstacle detection during Navigation using Convolutional Neural Networks with LSTM

Yash Mishra, Kedarnath Senapati

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Organic Chemistry

Data Science-Guided Development of Deoxyfluorination Reagents with Enhanced Reactivity, Practicality, and Safety

Madeline Ruos, Natalie Romer, Julie Deichert, Lady Mae Alabanza, Shivaani Gandhi, Giselle Brown, Richard Walroth, Karissa Cruz, Francis Gosselin, Allen Hong, Matthew Sigman, Abigail Doyle

1,002

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Energy

4,4’-Hydrazobis(1-Methylpyridinium) as a 2-Electron Posolyte Molecule for Aqueous Organic Redox Flow Batter-ies

Hélène Lebel, Dominic Rochefort, Calvine Lai, Thomas Boulanger, Alizée Débiais, Louis Hamlet, Meysam Maleki, Marc-Antoni Goulet

188

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Energy

Solvent-Mediated Electrolyte Design for Calcium Metal Batteries

Zaher Slim, Carolina Cruz-Cardona, Clément Pechberty, Tomooki Hosaka, Zoran Mandić, Vladimir Panic, Patrik Johansson

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Materials Chemistry

Electrochemical Crystallization in Aqueous Electrolytes: Unlocking the Complex Chemistry of a Seemingly Simple Molecule

Stephen Fuller, Evalyn Wilber, Kent Zheng

159

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Physical Chemistry

Tracking Photothermal Heat Generation in ITO Nanocrystals and its Dissipation to their Surrounding Environment

Boxi Li, Xiaobing Chen, Tanner A. Wilcoxson, Jiho Kang, Thomas M. Truskett, Delia J. Milliron, Carlos R. Baiz, Sean T. Roberts

174

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Biological and Medicinal Chemistry

Cryopreservation and Post-Thaw Differentiation of Monocytes Enabled by Macromolecular Cryoprotectants which Restrict Intracellular Ice Formation

Matthew Gibson, natalia Gonzalez-Martinez, Ruben M. F. Tomás, Akalabya Bissoyi, Agnieszka Nagorska, Alexandru Ilie

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Organic Chemistry

Double Deoxygenative Coupling of Carboxylic Acids and Alcohols

Vittorio Ciccone, Ryan E McNamee, Eva Lin, Cesar N. Prieto Kullmer, David MacMillan

1,214

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Nanoscience

NIR-triggered DNA etheno adducts photorepair with upconversion nanohybrids

Laura Francés-Soriano, Gemma M. Rodríguez-Muñiz, Paloma Lizondo-Aranda, Delia Bellezza, María González-Bejar, Virginie Lhiaubet-Vallet

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Biological and Medicinal Chemistry

Structure–activity relationships of fenarimol analogues with potent in vitro and in vivo activity against Madurella mycetomatis, the main causative agent of eumycetoma

Hung Phat Duong, Dmitrij Melechov, Wilson Lim, Jingyi Ma, Kymberley Scroggie, Luxsika Rajendra, Ben Perry, Luiza Cruz, Peter Rutledge, Alice Motion, Wendy van de Sande, Matthew Todd

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Catalysis

Tin chloride metal salt modified carbon nitride for efficient hydrogen and hydrogen peroxide production from pure water via piezocatalysis

Ying Pan, Luocheng Liao, Dan Qiao, Irene Lamata Bermejo, Yunya Liu, Ran Su, Nieves Lopez Salas

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Materials Chemistry

4D Mapping of ZIF Biocomposites for High Protein Loading and Tunable Release Profiles

Michael R. Hafner, Francesco Carraro, Behnaz Abbasgholi-NA, Simone Dal Zilio, Lingcong Ge, Michael R. Reithofer, Efwita Astria, Laura Villanova, Heinz Amenitsch, Christian Doonan, Paolo Falcaro

104

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Theoretical and Computational Chemistry

Relativistic extended-coupled-cluster calculations of P, T -odd sensitivity parameters for diatomic molecules

Kaushik Talukdar, Malaya K. Nayak, Nayana Vaval, Sourav Pal

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Organic Chemistry

Conformation-dependent Luminescence and Thermal Phase Transition of Crystals of a Tetrahydropentalene Derivative Bearing Aromatic Rings with Frustrated Free Rotation

Tomoki Nagaoka, Yasunori Matsui, Takuya Ogaki, Hiroyoshi Naito, Hiroshi Ikeda

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Biological and Medicinal Chemistry

Depleting autoreactive B-cells using targeted photodynamic therapy

Kevin Venrooij, Theogiannis Papadimitriou, Daphne Dorst, Kimberly Bonger

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Materials Science

Flame-retardant and mechanically strong transparent papers produced via synergistic chemical‒mechanical loosening of wood pulp

Haoguo Zhang, Shun Ishioka, Noriyuki Isobe, Katsunori Kimoto, Satoshi Okada, Yohsuke Goi, Shuji Fujisawa, Tsuguyuki Saito

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Biological and Medicinal Chemistry

Novel bivalent albumin binder for enhanced tumor retention of fibroblast activation protein-targeted radioligand

Kazuma Nakashima, Keisei Yamaguchi, Kosuke Saito, Hiroyuki Watanabe, Masahiro Ono

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Materials Chemistry

Elucidating Quintet State Dynamics in Singlet Fission Oligomers and Polymers with Tetracene Pendants

Jasleen K Bindra, Daniel Malinowski, Bernardo Salcido-Santa Cruz, Guiying He, Matthew Sfeir, Luis Campos, Jens Niklas,, Oleg Polektov

191

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Materials Chemistry

Boehmite nanofiber–polymethylsilsesquioxane composite macroporous monoliths for high diffuse reflectance and improved machinability

Gen Hayase

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Materials Chemistry

Room-Temperature Phosphorescence of Pyrene Using Perovskite as a Triplet-Sensitizing Matrix and Oxygen Barrier

Hinako Ebe, Shusei Hattori, Junpei Igarashi, Mizuki Ohke, Aoi Hamatsu, Mai Anbe, Matthew Atteberry, Yitong Dong, Madalina Furis, Mamoru Kitaura, Jun Matsui

115

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Organic Chemistry

Hybrid antibiotics targeting the bacterial ribosome

Seul Ki Yeon, Jenna Pellegrino, Tushar Raskar, Minh L. N. Tran, Mohamad Dandan, François Guérin, Manuel Einsiedler, Vincent Cattoir, James S. Fraser, Ian B. Seiple

244

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Materials Chemistry

Regioisomeric Engineering of Sterically Hindered Bright Near-Infrared Paraptosis Agents for Chemo-Photodynamic Therapy

Xiang Wang, Xiaowan Han, Xiaoyuan Tian, Hosoowi Lee, Caihong Xiang, Chaorui Wang, Liang Luo, Hai-Yu Hu, Guangle Niu, Juyoung Yoon

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Catalysis

Photocatalytic H2O2 Synthesis Over Au9 Clusters and Au101 Nanoparticles: Does A Smaller Co-catalyst Always Perform Better?

Xin Yi Lum, Chee Chuan Tan, D. J. Osborn, Abdulrahman S Alotabi, Xuan Yin Lee, Jirawat Assawakhajornsak, Gregory Metha, Gunther Andersson, Rohul Adnan

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Theoretical and Computational Chemistry

MLMD: Machine Learning Velocities to Propagate Molecular Dynamics Simulations

Guy Dayhoff, Sameer Varma

100

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Organic Chemistry

The Synthesis of 1beta-Hydroxytestosterone, a Testosterone Metabolite of Xenobiotic Human Cytochrome P450 Enzymes from a Borylation of Androsta-1,4-diene-3,17-dione

Anna Elizondo, Hadi Arman, Francis Yoshimoto

160

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Theoretical and Computational Chemistry

The Artificial Intelligence Guided Search for New CHIPs Comonomers

Maliheh Shaban Tameh, Veaceslav Coropceanu, Thomas Purcell

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Theoretical and Computational Chemistry

Architecture independent absolute solvation free energy calculations with neural network potentials

Anna Katharina Picha, Sara Tkaczyk, Marcus Wieder, Stefan Boresch

191

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Organic Chemistry

Exo-selective Intramolecular (4+3) Cycloadditions to trans-Fused Perhydroazulenes: An Asymmetric Formal Synthesis of (−)-Pseudolaric acid B

Zengsheng Yin, Yuxuan He, Guo Wei, Yuchen Zhou, Antonio Rizzo, Yun He, Elizabeth H. Krenske, Pauline Chiu

319

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Physical Chemistry

Data to Physics in Minutes: An Agentic Large Language Model Solves a Competitive Adsorption Puzzle

Bingling Dai, Yuhang Song, Yibin Jiang, Cheng Wang

104

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Energy

O3 vs P2 sodium layered oxides: Comparative study on electrode-electrolyte reactivity and structural stability for cycling performance

Juan Forero-Saboya, Yue Zhou, Stephen Browne, Ivan Moiseev, Chloe Pablos, John Abou-Rjeily, Arame Mboup, Clémence Alphen, Leiting Zhang, Biao Li, Artem Abakumov, Jean-Marie Tarascon, Sathiya Mariyappan

181

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Organic Chemistry

Tuneable anion recognition at the lower rim of resorcin[4]arenes: strength, selectivity, and transport

Deepshikha Priyadarshini, Ronedy Naorem, Marek P. Szymański, Oksana Danylyuk, Michał J. Chmielewski, Agnieszka Szumna

151

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Materials Science

Enhancing N-Type Organic Electrochemical Transistor Performance via Blending Alkyl and Oligoglycol Functionalized Polymers

Seth Jackson, Garrett Collins, Thy Phan, James Ponder, Connor Bischak

150

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Organic Chemistry

Development, Scope, and Catalyst Selection in Boron-Catalyzed It-erative Glycosylation

Kishor Harale, Chandana Sunil, Girish Sati, Annabel Ansel, Joshua Martin, Taylor Spiller, John Montgomery

235

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Earth, Space, and Environmental Chemistry

Multiscale Vehicle Traffic Air Pollutant Exposure and Equity Analysis in the United States using a Novel Emissions Exposure Surrogate

Brittany Antonczak, Tammy Thompson, Mindi DePaola, Gregory Rowangould

216

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Theoretical and Computational Chemistry

Amber-OL15-ECC: an Amber force field for nucleic acids with improved ion binding properties

Julie Puyo-Fourtine, Marie Zgarbova, Laetitia Kantin, Petr Jurecka, Elise Duboué-Dijon

171

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Biological and Medicinal Chemistry

Protein-ligand data at scale to support machine learning

Aled Edwards, Dafydd Owen, Target 2035 Working Group SGC Working Group

241

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Organic Chemistry

Harnessing Electrochemistry for Direct Deoxygenative Silylation of Alcohols and Ketones

Peng Xiong, Hai-Chao Xu, Yi-Xian Zheng, Yuan-Xin Wu

386

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Biological and Medicinal Chemistry

Predicting Plasma Concentration–Time Profiles of Complex Drugs with Double Peaks Using Machine Learning: A Case Study with Veralipride

Koichi Handa, Yuki Umemori, Michiharu Kageyama, Hiroaki Iwata

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Analytical Chemistry

Novel Stability-Indicating Assay for Palbociclib: A Breakthrough in Anti-Breast Cancer Therapy

Althaf hussain shaik, Ramakrishna reddy kotanka, Kirankumar Nalla

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Catalysis

Aliovalent Doping of SrTiO3 for Photocatalytic Pollutant Remediation

Mabel Day, Mahmoud Hamza, Cameron Shearer

109

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Inorganic Chemistry

Revisiting the Hydration and Dehydration Behavior of Li3InCl6 and Li3InCl6·xH2O: Crystal Structure Determination of the Intermediate Hydrated Phase

Martine Jacob, Sebastian Bette, Ivan da Silva, Hasan Yilmaz, Kerstin Wissel

134

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Theoretical and Computational Chemistry

Lightweight Crystal Graph Neural Networks for Activation Energy Prediction in Organic Molecular Reactions

Naoki Kitamura

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Biological and Medicinal Chemistry

Engineering Polymeric Hydrogels, Nanogels, and Microgels for Next-Generation Tissue Regeneration: Materials, Mechanisms, and Translational Perspectives

Ishita Mukherjee

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Inorganic Chemistry

CO2 Fixation and Release Mediated by Carbonate-Based Coordination Polymers

Kentaro Kadota, Sae Matsui, Ayoub Traverson, Yuta Hori, Kanchana Sotho, Kei Morisato, Yoshitaka Aoyama, Yasuteru Shigeta, Yusuke Nishiyama, Satoshi Horike

100

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Catalysis

Structure-Dependent Microkinetic Modeling of the CO2 Desorption with Surface Diffusion

Bjarne Kreitz, Gandhali Kogekar, Raffaele Cheula, Franklin Goldsmith

113

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Catalysis

The Evidence for Single-Atom Ru Catalysts Supported on N-Doped Graphdiyne/γ-Graphyne Quantum Dots is Questionable

Valentin Rodionov, Reese Richardson

141

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Catalysis

Cobaloxime Catalyzed Carbene Insertion into N–H Bonds: A Streamlined Route to α-Amino Esters with Mechanistic Insights

Keyang Wu, Kirklin McWhorter, Ayzia Ford, Liming Tan, Lidia Waidmann, Jesus Vazquez Hernandez, Madeline Garcia, Katherine Davis, Gang Li

184

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Theoretical and Computational Chemistry

Energy Transfer Mechanisms in Large Low-Bandgap Polymers from Time-Resolved Experiments and Nonadiabatic Molecular Dynamics Calculations

Gabriel Phun, Dana Kern, Matthew Sfeir, Jason Azoulay, Bryan Wong

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Catalysis

Enabling Reliable Data-Driven Tafel Analysis

Koki Muraoka, Ken Sakaushi, Akira Nakayama

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Polymer Science

Modeling CO2 Adsorption in Flexible MOFs with Open Metal Sites via Fragment-Based Neural Network Potentials

Omer Tayfuroglu, Seda Keskin

177

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Analytical Chemistry

Identification and quantification of THC and the synthetic cannabinoid MDMB-4en-PINACA in edible products seized by UK police in 2024

Matthew Gardner, Kathryn Proctor, Martha Old, Gyles Cozier, Jennifer Scott, Oliver Sutcliffe, Stephen Husbands, Tom Freeman, Peter Sunderland, Christopher Pudney

125

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Energy

Self-Forming Electrolytes Enable Calcium Plating and Stripping

Zaher Slim, Patrik Johansson

101

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Organometallic Chemistry

2H Quadrupolar Coupling Constant: A Spectroscopic Ruler for Transition Metal–Hydride Bond Distances in Molecular and Surface Sites

Domenico Gioffrè, Christophe Copéret, Cäcilie Müller, Scott R. Docherty, Alexander Yakimov

347

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Materials Chemistry

Ice-binding of cellulose from first-principles

Aakash Kumar, Dilip Gersappe

153

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Polymer Science

Biobased Synthesis of Alternating Copolysaccharides Utilizing Nanofibrous Cellulose Crystallites as a Template

Takumi Haruno, Yoshinori Doi, Tomoki Ito, Kazuho Daicho, Ryosuke Kusumi, Hiroyuki Watanabe, Shuji Fujisawa, Tsuguyuki Saito

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Materials Science

Modular Large Language Model Agents for Multi-Task Computational Materials Science

Akshat Chaudhari, Janghoon Ock, Amir Barati Farimani

236

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Organic Chemistry

Total Syntheses of Ring Intact Limonoids:1,2-Dihydroazadirone, Azadirone, Azadiradione and Epoxyazadiradione

He Sun, Shicheng Jin, Dawei Ma

677

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Materials Chemistry

Water uptake behaviour of semiconducting glasses formed from hybrid organic–inorganic perovskites

Jay McCarron, Libbie Hardy, Olivia Dunlop, Isaiah Borne, Bethan Turner, Sam D. Harding, Lauren McHugh

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Organic Chemistry

Towards Organic Mimics of Metallic Nanoparticles: Tuning and Enhancing Fluorescence in Binary Dye-Based Nanoparticles.

Eleonore Kurek, Morgane Rosendale, Jean-Baptiste Verlhac, Sébastien Marais, Jonathan Daniel, Mireille Blanchard-Desce

160

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Materials Chemistry

Room-Temperature Phosphorescence Vapochromism Through Conformational Control

Andrea Fermi, Sapna Gahlot, Eric Jorand, Simone d'Agostino, Yasi Dai, Fabrizia Negri, Corinne Moustrou, Marc Gingras, Paola Ceroni

189

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Theoretical and Computational Chemistry

Improved modeling of battery electrolytes: betting on model fitting or quantum effects?

Defne Sarac, Diego Moreno-Martinez, Marie-Liesse Doublet, Christophe Raynaud

225

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Organic Chemistry

Chemically Stable Tetrazine-Based Porous Organic Cages with Post-Synthetic Modification via iEDDA Reactions

Ju Yang, Saisai Yu, Wendi Zhang, Dingyue Hu, Yutao Guan, Hongqin Li, Ming Liu

229

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Materials Chemistry

Fully-stretched, single-crystalline polymers of linear poly[n]catenanes

Kaiyu Wang, Nakul Rampal, Ying Liu, Cailing Chen, Ha Nguyen, Felipe Gándara, Vivek Singh, Zichao Rong, Yuang Shi, Sebastian Neumann, Jackson Thomassian, Raynald Giovine, Punit Kumar, Robert Ritchie, Lingmei Liu, Yu Han, Ting Xu, Omar Yaghi

959

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Theoretical and Computational Chemistry

Enabling Multireference Calculations on Multi-Metallic Systems with Graphic Processing Units

Valay Agarawal, Rishu Khurana, Cong Liu, Matthew R. Hermes, Christopher Knight, Laura Gagliardi

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Analytical Chemistry

Neuropeptides in the Extracellular Space of the Mouse Cortex Measured by Nanodialysis Probe Coupled with LC-MS

Keyin Li, Weihua Shi, Yanqi Tan, Yu Ding, Alex Armstrong, Yurii Vlasov, Jonathan Sweedler

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Energy

Batch Diagnosis of Batteries within One Second

Shangwei Zhou, Wenjia Du, Paul R Shearing, Thomas Miller, Rhodri Jervis

169

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Theoretical and Computational Chemistry

Møller-Plesset Adiabatic Connection Theory for Diverse Noncovalent Interactions

Etienne Palos, Heng Zhao, Kimberly J Daas, Eduardo Fabiano, Francesco Paesani, Stefan Vuckovic

183

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Polymer Science

Kinetics of Dissolving Metal-Ligand Coordinated Dynamic Network in PDMS

Hongyi Cai, Shrishty Sahu, Meredith Silberstein

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Organic Chemistry

Electrochemical Self-Optimization for the Synthesis of Densely Functionalized Molecules

Eduardo Rial-Rodríguez, Florian L. Wagner, Thomas Fuchß, Alena Sommer, Johannes Krieger, Hans-Michael Eggenweiler, C. Oliver Kappe, Gabriele Laudadio

996

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Materials Science

Citrus or apple inks for the 3D printing - the influence of the low methylated pectin structure and the standardized sugar type on their printability

Marta Fiedot, Diana Lesiak, Daria Podstawczyk, Aleksandra Ujcic, Olga Kockova, Roman Jędrzejewski, Konrad Szustakiewicz, Igor Turkiewicz

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Theoretical and Computational Chemistry

Benchmark of approximate quantum chemical and machine learning potentials for biochemical proton transfer reactions

Guilherme Menegon Arantes, Jan Řezáč

138

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Physical Chemistry

Effect of Phosphole Substitution on the Power Conversion Efficiencies of Y6 and its derivatives

Khushboo Bhardwaj, Pramod K. Verma, Sharma S. R. K. C. Yamijala

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Materials Science

Cost-Effective Hydrotalcite-Derived Fe-Based Catalysts for Stable and Continuous Catalytic Methane Decomposition

Xiaoxin Li, Guo-Ming Weng

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Organic Chemistry

Synthesis of phosphorothioates by photocatalytic sulfur transfer from thiosulfate

Anton Budeev, Corentin Bon, Christof Sparr

298

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Catalysis

Borane-catalyzed stereoselective synthesis of cyclic ethers via reductive cycloetherification of diketones

Nikolay V. Shcherbakov, Nathaniel Potin, Josep Mas-Roselló

600

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Organic Chemistry

London Dispersion Modulates Kinetic-Thermodynamic Relationships and Reshapes Reactivity Landscapes

Nilangshu Mandal, Guanqi Qiu

449

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Earth, Space, and Environmental Chemistry

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

Anya Sherman, Thibault Masset, Lukas Wimmer, Leah K. Leah Maruschka, Lea Ann Dailey, Thorsten Hüffer, Florian Breider, Thilo Hofmann

8,544

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Theoretical and Computational Chemistry

GoFlow: Efficient Transition State Geometry Prediction with Flow Matching and E(3)-Equivariant Neural Networks

Leonard Galustian, Konstantin Mark, Johannes Karwounopoulos, Maximilian P.-P. Kovar, Esther Heid

502

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Earth, Space, and Environmental Chemistry

Risk assessment of hand-dug well water: A case study of Aflao in Ghana

SUMAILA ABDUL, Bismark Dwumfour-Asare, George Tetteh Mensah, Isaac Owusu-Mensah

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Materials Chemistry

Unravelling Venetoclax Solvate Behaviour: Insights from Crystal Structures and Computational Surface Analysis

Eliška Zmeškalová, Tereza Havlujova, Martin Babor, Marcela Tkadlecova, Jaroslav Havlicek, Tomas Pekarek, Szymon Tomczak, Ludek Ridvan, Miroslav Soos

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Theoretical and Computational Chemistry

The density isobar of water: A comparative study of vdW-DF-cx and RPBE-D3

Nina Bučková, Nico Unglert, Johannes Schörghuber, Esther Heid, Kristian Berland, Georg K. H. Madsen

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Biological and Medicinal Chemistry

Efficient Synthesis of Fluorogenic Substrates for Mucopolysaccharidosis (MPS) IIIA and IIIB Via Aromatic α-Glycosylation with Thioglycosyl Donors

Yuchen Pan, Gareth G. Doherty, Abdullah Al Nahain, Norbert Wimmer, Adeline A. Lau, Kim M. Hemsley, Vito Ferro

110

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Organic Chemistry

Strategic Synthesis and Supramolecular Organization of Arylenebis(aryliodonium) Salts

Elizaveta V. Knyazeva, Natalia S. Soldatova, Pavel A. Abramov, Daniil M. Ivanov, Julia V. Burykina, Amirbek D. Radzhabov, Mekhman S. Yusubov, Giuseppe Resnati, Vadim Yu. Kukushkin, Pavel S. Postnikov

217

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Materials Science

Accelerating the Design of Cu(I) Complexes with Near-Infrared Absorption by Interpretable Machine Learning Approaches

Gerardo Casanola-Martin, Grace Tiffany, Omolola Eniodunmo, Tori Oas, Mohammed Jabed, Wenfang Sun, Dmitri Kilin, Svetlana Kilina, Bakhtiyor Rasulev

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Analytical Chemistry

3D Printing Monolithic, Multifunctional Polymer Acoustofluidic Devices with Tunable Mixing and Particle Focusing

Roxanne Kate Balanay, Justin Yip, Justin Do, Keith Johnson, Tyler Ray

139

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Biological and Medicinal Chemistry

Evaluating Taniborbactam as an Inhibitor of the SDS-Hydrolyzing Enzyme SdsA1 via Structural and Docking Analysis

Janeice Henderson

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Earth, Space, and Environmental Chemistry

Automated Reaction Exploration of Ozonation Processes for Model Olefins in Water

Enric Petrus, Livia A. Hunkeler, Markus Reiher, Urs von Gunten, Thomas B. Hofstetter

247

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Theoretical and Computational Chemistry

A Fragment Based Approach Towards Curating, Comparing and Developing Machine Learning Models Applied in Photo-chemistry

Raúl Pérez-Soto, Mihai Popescu, Sabari Kumar, Leticia Adao Gomes, Changyeob Lee, Elijah Shore, Steven Lopez, Robert Paton, Seonah Kim

163

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Energy

Tailoring Molecular Architectures for Intramolecular Charge Separation of the Multiexciton State Generated by Singlet Fission

Guiying He, Huaxi Huang, Bernardo Salcido-Santacruz, Kanad Majumder, Matthew Sfeir, Luis Campos

199

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Energy

A Microstructure-Resolved Model of Sodium-Ion Battery Hard Carbon Electrodes

Imelda Cardenas-Sierra, Francisco Fernandez, Martin Petit, Alejandro A. Franco

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Catalysis

The Structural Dynamics Behind the Formation of α’-Ni3Ga Alloy Nanoparticles from a Ni-Ga Phyllosilicate Dispersed on Silica Using X-ray Probes

Zimmerli Nora, Diana Piankova, Kierzkowska Agnieszka, Stefano Checchia, Felix Donat, Christoph Müller, Paula Abdala

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Biological and Medicinal Chemistry

Diffusion generation of peptides crossdocking three finger-loops of snake-venoms

julio coll

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Energy

Enhanced Flow Battery Electrolyte Solubility and Stability via Synergistic Anthraquinone Interactions

Meysam Maleki, Marc-Antoni Goulet

131

Downloads

Chemical Engineering and Industrial Chemistry

Optimal cyclic reflux operational policy for ternary mixtures separation. 2. Minimum boiling azeotrope mixture

Marija Stojkovic

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Nanoscience

Nano-Infrared Imaging and Spectroscopy of Animal Cells in Liquid Environment

Alexander Veber, Cecilia Spedalieri, Janina Kneipp

149

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Organic Chemistry

Homoleptic Copper(I)-bisphosphine complexes as photoredox catalysts

Priya Saha, Ryunosuke Tomita, Takao Tsuneda, Tetsuya Taketsugu, Mingoo Jin, Dennis Chung-Yang Huang

405

Downloads

Catalysis

Transient Microkinetic Modeling of Electrochemical Reactions: Capturing Unsteady Dynamics of CO Reduction and Oxygen Evolution

Shivam Chaturvedi, Amar Deep Pathak, Nishant Sinha, Ananth Govind Rajan

195

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Catalysis

Group I tert-Amylates: A Comparative Study in Hydrophosphination Reactions

Diego Javier-Jimenez, Matthew Reuter, Emma Finfer, Gavin Sicard, Rory Waterman

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Theoretical and Computational Chemistry

Explainable GNNs in Chemistry: Combining Attribution and Uncertainty Quantification

Leonid Komissarov, Nenad Manevski, Katrin Groebke Zbinden, Lisa Sach-Peltason

208

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Catalysis

Catalytic Dehydrogenative Silylation of Alkenes by a well-defined MOF-Supported Silylphosphine Rh(III) Complex

Julio Zamora-Moreno, Yanna Chen, Virginia Montiel-Palma

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Biological and Medicinal Chemistry

Penicillium Brefeldianum: Insights into its Secondary Metabolites, Pharmacological Active Compounds and Biotechnological Potential

Waqas Haider, Sobia Chashman, Wei Pan, Waqas Niaz, Yasothamani Vellingiri, Muhammad Fayaz, Muhammad Rafiq, Muhammad Rizwan, Mengyuan Xu, Hailin Cong, Bing Yu

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Materials Science

First-Principles Understanding of Hole Mobility and Intrinsic Transport Mechanisms in Sn(II) Oxides

Romain Claes, David Scanlon, Gian-Marco Rignanese, Geoffroy Hautier

124

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Catalysis

Iridium(III)-Catalyzed Ionic Hydrogenation of Pyridines to Multi-Substituted Piperidines

Arthur Despois, Nicolai Cramer

743

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Inorganic Chemistry

π-Complexes of Main-group Metal cations: Exploration of Lewis acid reactivity

David Zuber, Stefan Frei, Peter Coburger

218

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Earth, Space, and Environmental Chemistry

Constraining Mercury Sources Along an Estuarine-to-Marine Sediment Gradient using Mercury and Carbon Stable Isotopes

Alina Kleindienst, Alyssa Azaroff, Emmanuel Tessier, Alkuin Koenig, Claudia Marchan Moreno, Zoyne Pedrero Zayas, David Amouroux, Mathilde Monperrus

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Physical Chemistry

Impact of polystyrene microplastics on human alternative DNA structures

Sagar Bag, Souvik Ghosal, Sudipta Bhowmik

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Chemical Education

Hovering a ping-pong ball: A demonstration setup for teaching PID control

Christoph Salzmann, Sophia M. Vecchi Marsh, Jinjie Li, Luca Slater

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Materials Chemistry

Bidirectional single-molecule photoconductors based on ESIPT

Jin Qiu, Shuyu Jiang, Yutian Zhang, Mengyuan Qiao, Rui Wang, Xuanying Chen, Zhiyun Zhang, Qi Zou, He Tian

110

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Physical Chemistry

Atomic Trajectories of a Bimolecular Reaction Visualized by Ultrafast Electron Diffraction

R. Patrick Xian, Stuart A. Hayes, Gastón Corthey, Carole A. Morrison, Alexander Marx, Hazem Daoud, Cheng Lu, R. J. Dwayne Miller

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Inorganic Chemistry

Nickel-ruthenium heterobimetallic complexes of a dinucleating unsymmetrical pincer ligand

Vuyelwa Ngwenya, Michael A. Stevens, Michael G. Gardiner, Annie L. Colebatch

138

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Energy

Assessing the Performance of Emerging and Existing Continuous Monitoring Solutions under a Single-blind Controlled Testing Protocol

Fancy Cheptonui, Ethan Emerson, Chiemezie Ilonze, Rachel Day, Ezra Levin, Daniel Fleischmann, Ryan Brouwer, Daniel Zimmerle

387

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Theoretical and Computational Chemistry

CH-pi Interactions Confer Orientational Flexibility in Protein-Carbohydrate Binding Sites

Allison M. Keys, David W. Kastner, Laura L. Kiessling, Heather J. Kulik

201

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Theoretical and Computational Chemistry

The lysine deprotonation mechanism in a ubiquitin conjugating enzyme

Alexis J. Wathan, Nicole M. Deschene, Joseph M. Litz, Isaiah Sumner

171

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Theoretical and Computational Chemistry

Solvation free energies of anions: from curated reference data to predictive models

Thomas Nevolianis, Jonathan Zheng, Simon Müller, Matthias Baumann, Sofja Tshepelevitsh, Ivari Kaljurand, Ivo Leito, Irina Smirnova, William Green, Kai Leonhard

515

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Theoretical and Computational Chemistry

Spectroscopic Properties of SrH from Relativistic Coupled-Cluster Calculations

Kaushik Talukdar, Malaya K. Nayak, Sourav Pal

145

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Theoretical and Computational Chemistry

Deep Supramolecular Language Processing for Co-crystal Prediction

Rebecca Birolo, Rıza Özçelik, Andrea Aramini, Roberto Gobetto, Michele Remo Chierotti, Francesca Grisoni

1,095

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Organic Chemistry

Blue-Light-Promoted Sulfenylnitrenes for Late-Stage Skeletal Editing of N-Heterocycles: Application to Tethered C-Glycosides and N-Nucleosides

Prakash Kafle, Prabhat Kharel, Daniel Nilson, Shuhei Yasuda, Indrajeet Sharma

896

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Organometallic Chemistry

Müller versus Gutmann-Beckett for Assessing the Lewis Acidity of Boranes

Sameera Ranasinghe, Yijie Li, Madison Andrews, Manjur Akram, Ragene Thornton, Caleb Martin

297

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Theoretical and Computational Chemistry

Electron Density Transport During Chemical Reactions

Jackson Elowitt, Nathan May, Yihui Wei, Biswajit Sadhu, Enrique Alvarado, Bala Krishnamoorthy, Aurora Clark

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Organic Chemistry

Chemical Recycling of Hydrofluorocarbons by Transfer Fluorination

Niko Jenek, Sarah Patrick, Andreas Phanopoulos, Jiahuang Mao, Mark Crimmin

433

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Organic Chemistry

Urea-based anion transporters

William Ryder, Aviva Levina, Mai Nielsen, William Lewis, Elizabeth New, Philip Alan Gale

134

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Nanoscience

Restoring intracellular homeostasis disrupted by synthetic nanoassemblies

Jiaqi Xing, Xiaoran Zheng, Yong Ren, Maximilian Schuler, David Y.W. Ng, Tanja Weil, Seraphine V. Wegner, Christopher V. Synatschke

134

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Organic Chemistry

Synthesis and physical properties of [N]Cycloparaphenylene Ketone (N = 6, 7, 8, and 10)

Eiichi Kayahara, Ryota Okahara, Amiri Shibata, Manabu Abe, Shigeru Yamago

143

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Theoretical and Computational Chemistry

Practical quantum advantage in drug discovery and development on today’s quantum resources

Richard Hong, Yifei Michelle Liu, Anirban Mukherjee, Ananthakrishna Gopal, Ritam Banerjee, Yuxi Chen, Ahmad Sheikh

194

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Physical Chemistry

Preparation and Photochemistry of Hydroxy Isocyanate

Guohai Deng, Caio M. Porto, Artur Mardyukov, Peter Richard Schreiner

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Inorganic Chemistry

Homocoupling of C1 Building Blocks by a Heterometallic Mg–Al Complex

Wenbang Yang, Andrew White, Mark Crimmin

252

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Catalysis

Induced-Fit in Rhodium-Catalysis: How t-butyls influence selectivity through ligand NCI networks

Jan Riedel, Vy Dong

124

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Theoretical and Computational Chemistry

"Beyond-zero-sum" range-separated local hybrid functional with improved dynamical correlation.

Artur Wodyński, Martin Kaupp

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Theoretical and Computational Chemistry

Gradients of ground and excited states for CC2 and ADC(2) in polarizable continuum and atomistic embeddings within a generalized PTED coupling scheme

Christof Hattig, Ansgar Pausch

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Inorganic Chemistry

Actinide 5f Occupations: The Case of PuO2

Ashima Bajaj, Harry Ramanantoanina, Bianca Schacherl, Sven Schenk, Tim Prüßmann, Agost Tasi, David Fellhauer, Alaina Humiston, Jeff Terry, Xiaoyu Wang, Eva Zurek, Tonya Vitova, Paul S. Bagus, Jochen Autschbach

352

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Inorganic Chemistry

A Dual-Functional Cyclophosphazene-Based Cu(II) Metal-Organic Framework for Photocatalytic Water Treatment and Efficient CO₂ Separation

Elif Özcan, Ayhan Altun, Derya Davarcı, Nurşen Çalık, Ali Enes Sadak, Yunus Zorlu

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Theoretical and Computational Chemistry

Quantum QSAR for drug discovery

Alejandro Giraldo, Daniel Ruiz, Mariano Caruso, Guido Bellomo

102

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Theoretical and Computational Chemistry

Cartesian Equivariant Representations for Learning and Understanding Molecular Orbitals

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

1,209

Downloads

Chemical Education

A Role-Playing Tabletop Game on Laboratory Techniques and Chemical Reactivity: A Game-based Learning Approach to Organic Chemistry Education

Carina I.C. Crucho, Mário J.S. Gomes, João Avó

212

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Analytical Chemistry

Comprehensive Internal Standards for Hydrogen/Deuterium Exchange Mass Spectrometry

Taylor Murphree, Clint Vorauer, Mason Saunders, Miklos Guttman

135

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Organic Chemistry

Direct N–SF5 and N–SF4CF3 Bond Formation through Strain-Release Functionalization of 3-Substituted [1.1.0]Azabicyclobutanes

Yannick Kraemer, Soojun Park, Wang-Yeuk Kong, Yongxin Chen, Anthony J. Witt, Jón Atiba Buldt, Abbey N. Ragan, Lauren M. Holder, Dean J. Tantillo, Cody Ross Pitts

821

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Organic Chemistry

Strain-Release-Driven Synthesis of Pentafluorosulfanylated Four-Membered Rings under Energy Transfer Photocatalysis

Anis Tlili, Lulu Han, Yi Yang, lOUIS CANAVERO, LIZA BRETTNACHER, Lhoussain Khrouz, Cyrille Monnereau, MAURICE MEDEBIELLE

604

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Organic Chemistry

Advanced Synthetic Strategies toward Ginkgolide Diterpenoids: Total Synthesis of (±)-Ginkgolide C and Formal Syntheses of (±)-Ginkgolides A and B

Louis Barriault, Martin Hébert, Gabriel Bellavance

364

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Polymer Science

Lubrication by Polyelectrolyte brush bilayers: A joint density functional theory, perturbation expansion theory and scaling theory study

Mike Edwards

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Nanoscience

Characterizing Solid-State Nanopore Surface Potential and the Impact of Selective Polymer Coatings to Unravel Clogging

Mohamed Yassine Bouhamidi, Zachary Roelen, Vincent Tabard-Cossa

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Catalysis

Fe-N-C Single Atom Catalysts Facilitate the Fast Electron Transfer with MoS2/SnS2 Cathode in Lithium Sulfur Batteries

Kirankumar Venkatesan Savunthari, Aswin kumar Anbalagan, Kevin Yang, Pranathi Garlapati, Cherno Jaye, Conan Weiland, Andrew L. Walter, Sanjeev Mukerjee

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Physical Chemistry

Effect of μ4-O Sites on the Ultrafast Dynamics of Neutral Magnetic Copper Oxide Clusters

Chase Rotteger, Carter Jarman, Hannah Rucker, Madison Sobol, Scott Sayres

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Catalysis

Cobalt-Catalyzed Enantioconvergent Decarboxylative N-Alkylation

Siwen Huang, Ramon Trevino, Dishun Zuo, Xin Tian, Wenhan Yang, William Hughes, Seth Fremin, Arka Porey, Vy Nguyen, Bo Gao, Xiyuan Xu, Babu Raj Dhungana, Yingqian Jiang, Yao Sun, Chao Huang, Min He, Bin Qin, Yongxiang Liu, Maosheng Cheng, Oleg Larionov, Shengfei Jin

723

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Physical Chemistry

Enhanced Reactivity at the Oil-Water Interface Accelerates the Synthesis of Zymonic Acid in Microemulsions

Brandon Wallace, Musarrat Makhnun, Rana Bachnak, Pyeongeun Kim, Musahid Ahmed, Cari Dutcher, Kevin Wilson, Ashok Ajoy

170

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Catalysis

REDIRECTING FORMATE DELIVERY TOWARD ALKENES: REGIOSELECTIVITY SWITCH VIA COBALT/PHOTOREDOX/BRØNSTED ACID CATALYSIS

Dorota Gryko, Shantanu Nandi, Souvik Majumder

808

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Catalysis

A Simulation Framework for Understanding Transport and Kinetics in Transient Reactor Experiments

Shengguang Wang, Han Chau, B. Ariana Thompson, Stephen T. Kristy, Jason P. Malizia, Debtanu Maiti, Debasish Sarkar, M. Ross Kunz, Rajagopalan Varadarajan Ranganathan, Rebecca Fushimi

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Biological and Medicinal Chemistry

Evaluation Beyond Goodness of Fit: Biophysical Alignment of AI Models for Kinase-Centric Drug Discovery

Joschka Groß, Michael Backenköhler, Paula Linh Kramer, Verena Wolf, Andrea Volkamer

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Catalysis

AI-Driven Design of High-Entropy Alloys for Efficient Hydrogen Electrocatalysis

Shiyu Zhen, Liang Zhang

127

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Materials Science

Incorporation of graphene oxide nanohybrids in polyvinyl alcohol-based cross-linked and poly (4-styrenesulfonic acid) for bioenergy generation in dual-chamber microbial fuel cells

Lhadi Otmani, Rachida Doufnoune, Grzegorz Pasternak

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Chemical Engineering and Industrial Chemistry

ZIF-8-Based Biocomposites via Reactive Extrusion: Towards Industrial-Scale Manufacturing

Nikita Gugin, Alexander Schwab, Francesco Carraro, Isabella Tavernaro, Jana Falkenhagen, José Antonio Villajos, Paolo Falcaro, Franziska Emmerling

104

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Theoretical and Computational Chemistry

Identification of Promising Marburg Virus VP24 Inhibitors using Molecular Simulations

Abassanam Seini, Seraphin Benjamin Ngachilindi Mbeket, Jean Jules Fifen, Jeanet Conradie

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Inorganic Chemistry

13C Chemical Shift of N-Heterocyclic Carbenes in Coinage Metal (I) Complexes and Clusters: trans-Influence and Spin-Orbit Coupling

Shahar Dery, Christian Ehinger, Jeremy Roudin, Yuya Kakiuchi, Domenico Gioffrè, Christophe Copéret

368

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Theoretical and Computational Chemistry

Quantification of the Impact of Structure Quality on Predicted Binding Free Energy Accuracy

Sudarshan Behera, David Hahn, Carter Wilson, Simone Marsili, Gary Tresadern, Vytautas Gapsys, Bert de Groot

273

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Chemical Engineering and Industrial Chemistry

Greenhouse Gas Accounting Procedures in Low Carbon Fuel Policies Overlook the Spatial Variability of Miscanthus-derived Sustainable Aviation Fuel

Dalton Stewart, Wenjun Guo, Yalin Li, Xinxin Fan, Jonathan Coppess, Madhu Khanna, Jeremy Guest

285

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Inorganic Chemistry

Versatile sulfidation of a metal-organic framework via heterolytic splitting of organo sulfides at distorted Zr-nodes

Qining Wang, Simon M. Vornholt, Patrick Melix, Filip Formalik, Zhihengyu Chen, Luke M. Tufaro, Jian Liu, Boris V. Kramar, Zhiwei Wang, Lin X. Chen, Randall Q. Snurr, Karena W. Chapman, Justin M. Notestein, Joseph T. Hupp

593

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Organic Chemistry

Bile Acids-Amino Acids Conjugates and Bile Acids Amino Derivatives as Organocatalysts for Direct Asymmetric Aldol Reactions in Aqueous Media

Venanzio Raglione, Federica Palmeri, Fabrizio Vetica, Andrea D'Annibale

2,973

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Theoretical and Computational Chemistry

Unraveling the Surface Termination and Evolution of Surface States for Electrocatalyst PtSn4 in Alkaline HER

Guorong Weng, Anastassia N. Alexandrova

315

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Analytical Chemistry

Rapid Multi-Omics for Bacteria Identifications using Flow Injection-Ion Mobility-Mass Spectrometry

Hannah Hynds, Jana Carpenter, Kelly Hines

182

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Materials Chemistry

From Non-Classical to Classical: Crystallization Seeds Reshape Nucleation Mechanisms

Carlos Chu-Jon, Eli Martinez, Andressa Bertolazzo, Aditya Koneru, Subramanian Sankaranarayanan, Jeffrey Rimer, Valeria Molinero

302

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Polymer Science

Direct Kneading of Thermo-Softening Pulp towards Producing Sustainable Tough Composites of Wood Nanocellulose and Polycaprolactone

Masahiro Kasamatsu, Shun Ishioka, Noriyuki Isobe, Katsunori Kimoto, Satoshi Okada, Yohsuke Goi, Shuji Fujisawa, Tsuguyuki Saito

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Energy

Revealing how silicon oxide accelerates calendar ageing of commercial 21700 nickel-rich lithium-ion cells

Veronika Majherova, Eleni Fiamegkou, Puritut Nakhanivej, Gerard Bree, James Gott, Ashok S. Menon, Galo J. Paez Fajardo, Dhammika W. Widanalage, Alexander Dimitrijevic, Meltiani Belekoukia, Rhodri Jervis, Wesley M. Dose, Melanie J. Loveridge, Louis F.J. Piper

138

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Nanoscience

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

Benoît Wagnon, Rodolphe Valleix, Benjamin ABECASSIS

229

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Theoretical and Computational Chemistry

Molecular Simulations Approach Identified New Potent Marburg Virus VP40 Inhibitors from African Natural Products

Frederic Leva Boido, Seraphin Benjamin Ngachilindi Mbeket, Jean Jules Fifen, Jeanet Conradie

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Organic Chemistry

Generative deep learning pipeline yields potent Gram-negative antibiotics

Martin F. Köllen, Maximilian G. Schuh, Robin Kretschmer, Junhong Chen, Annkathrin I. Bohne, Dominik P. Halter, Stephan A. Sieber

262

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Materials Chemistry

Sterically Protected π-Electron Systems Enable Efficient, Sunlight-Driven Solid-State Photon Upconversion

Naoyuki Harada, Hayato Shoyama, Nutnicha Boonmong, Kiichi Mizukami, Yuya Watanabe, Pei Zhao, Masahiro Ehara, Yoichi Sasaki, Nobuo Kimizuka

334

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Physical Chemistry

Selective membrane wetting of phase-separated giant unilamellar vesicles by coacervate droplets

Emmanuel Jospeh, Pavan Kumar B.V.V.S., Nicolas Martin

170

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Analytical Chemistry

Peak2Patch: High-Fidelity Functional Group Identification Through Attention-based Fusion of Infrared and Mass Spectra

Philip Jacobson, Suhas Kumar, Raga Krishnakumar, Jeri Timlin

156

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Materials Chemistry

Are Hemilabile Metal−Organic Frameworks Overlooked as Promising Water-Stable Adsorbents? Elucidating Their Physical and Hydrolytic Properties Using Machine-Learned Potentials

Yifei Yue, Athulya S. Palakkal, Duane N. Loh, Jianwen Jiang

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Organic Chemistry

Borylation of Simple Arenes Enabled by π-Coordination

Yuichiro Mutoh, Relam Khalaf, Sobi Asako, Laurean Ilies

981

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Theoretical and Computational Chemistry

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

Shuhao Zhang, Michael Chigaev, Olexandr Isayev, Richard Messerly, Nicholas Lubbers

480

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Biological and Medicinal Chemistry

Bayesian Illumination: Inference and Quality-Diversity Accelerate Generative Molecular Models

Jonas Verhellen

713

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Biological and Medicinal Chemistry

Improving ADME Prediction with Multitask Graph Neural Networks and Assessing Explainability in Lead Optimization

Shoma Ito, Takuto Koyama, Shigeyuki Matsumoto, Ryosuke Kojima, Yuji Okamoto, Masataka Kuroda, Hitoshi Kawashima, Reiko Watanabe, Tomoki Yonezawa, Takaaki Sumiyoshi, Kazuyoshi Ikeda, Kenji Mizuguchi, Hiroaki Iwata, Yasushi Okuno

101

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Materials Chemistry

Molecular Modifications of Crystalline Poly(triazine imide) for Advancing its Structure-Property Relationships in Light-Driven Catalysis

Scott McGuigan, Carrie Donley, Erika Ortiz, Shaun O'Donnell, Magnus Pauly, Eric Stach, Paul Maggard

103

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Inorganic Chemistry

Versatile Cell Design for Molten Fluoride Salt Spectroscopy: Investigating Metal-Ion Speciation in High-Temperature eutectic LiF-NaF-KF

Garrett LeCroy, Linu Malakkal, Michael Woods, Qiufeng Yang, Benjamin Beeler, Ruchi Gakhar

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Inorganic Chemistry

Bipyridine-Functionalized Cd(II) Coordination Frameworks Based on Robust Cyclophosphazenes: Structural Engineering toward Enhanced Photocatalytic Activity

Elif Özcan, Yunus Zorlu

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Catalysis

Cooperative Enhancement of Redox Catalysis by a Binucleated Divanadium Complex for Sustainable Oxidation

Simran Simran, Maxym Tansky, Seth Trabulsi, Liangzi Deng, Ching-Wu Chu, Andrew Ozarowski, Robert Comito

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Polymer Science

Homolytic fracture of inorganic crystalline materials enhances the mechanochemical degradation of polypropylene

Adrian H. Hergesell, Stephan Popp, Raghavendra Meena, Claire L. Seitzinger, Carsten Sievers, Guanna Li, Ina Vollmer

150

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Theoretical and Computational Chemistry

Explaining Blood-Brain Barrier Permeability by Synergistic Effect on Molecular Substructures

Hyeok Jae Lee, Ikhyeong Jun, Hyun Woo Kim

112

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Organic Chemistry

Fractionation of Lignin with Aqueous Organic Solvents: A Step Closer to Sustainable Wood Biorefinery

Henry Vider, Nikolai Treiberg, Kait Kaarel Puss, Mart Loog, Siim Salmar

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Theoretical and Computational Chemistry

Capturing Excited State Proton Transfer Dynamics with Reactive Machine Learning Potentials

Competition Between Photoswitching and Fluorescence in Hemiindigos and Hemithioindigos

ARTURO LLAMOSÍ FORNÉS, Marcin A. Olejnik, Oksana Danylyuk, Michał Rode, Agnieszka Szumna

117

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Organometallic Chemistry

Metallaaromaticity Reimagined: Metallaaromatic Cobalt Macrocycles Through Metal-Ligand Coordination Chemistry

Sakthi Raje, Katarzyna Młodzikowska-Pieńko, Amnon Stanger, Renana Gershoni-Poranne, Graham de Ruiter

337

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Energy

Recoverable Aggregate-Rich Liquefied Gas Electrolytes for Enabling High-Voltage Lithium Metal Batteries

Ganesh Raghavendran, Alex Liu, Oleg Borodin, Nathan Hahn, Kevin Leung, Na Ri Park, Tejas Nivarty, Mingqian Li, Aiden Larson, Yijie Yin, Minghao Zhang, Ying Shirley Meng

309

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Chemical Engineering and Industrial Chemistry

Evaluating the impact of simulated microgravity of a Random Positioning Machine on the stability of emulsions applying scaling analysis via dimensionless numbers

Svenja Schmidt, Modupe N. Adebowale, Evgeny Rebrov, Ian Fisk, Ni Yang, Maria Saarela, Volker Hessel

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Organic Chemistry

Methyl Radical Addition Reactions to C=X Double Bonds

Yuman Hordijk, Bart Waaijer, Christopher Kelly, Trevor Hamlin

490

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Theoretical and Computational Chemistry

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

Leonardo José Duarte, Erick Henrique Souza Alves, Ataualpa Albert Carmo Braga

100

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Catalysis

Upgradation of PET-derived 1,4-benzenedimethanol to make high-value alcohols

Chandrika Ghosh, Raymundo Hernandez, Matthew Andrews, Amit Kumar

269

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Chemical Engineering and Industrial Chemistry

Generative machine learning approaches to optimization

Victor Alves, John Kitchin

250

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Analytical Chemistry

qNMR fluorine pollution analysis: perspectives on PFAS exposure characterisation using 19F NMR

Anne Briot-Dietsch, Marc-André DELSUC, Laura DUCIEL, Julia ASENCIO HERNANDEZ

204

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Theoretical and Computational Chemistry

From short-sighted to far-sighted: A comparative study of recursive machine learning approaches for open quantum systems

Arif Ullah

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Organic Chemistry

Theoretical Insights into the Racemization Kinetics of Helical Foldamers: Extended Chain Inhibits Propagation of Helical Reversal from One End to Another

Nozomu Suzuki, Toyoko Suzuki, Hideto Minami

406

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Agriculture and Food Chemistry

Nutritional value of Chlorella vulgaris : Implication of color

Binelli Baptiste, Alice Kermarrec, Valérie Beaumal, Alain Riaublanc, Ha Phuong TA/NGUYEN

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Theoretical and Computational Chemistry

KGG: Knowledge-Guided Graph Self-Supervised Learning to Enhance Molecular Property Predictions

Van-Thinh To, Phuoc-Chung Van-Nguyen, Gia-Bao Truong, Tuyet-Minh Phan, Tieu-Long Phan, Rolf Fagerberg, Peter Stadler, Tuyen Truong

134

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Chemical Engineering and Industrial Chemistry

Tuning the Adsorption Properties for Selective Capture of Perfluorinated Compounds Using Multivariate Metal-Organic Frameworks

Per Reichert, Frederikke Gleerup Christensen, Mathias Hatting Petersen, Swetha Gopalakrishnan, Jonas Sundberg

14,472

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Theoretical and Computational Chemistry

All-atom Picture of Cucurbituril Detoxification Coordination

Xiaohui Wang, Zijing Wu, Zhihao Gong, Danial Muhammad, Peifeng Su, Zhaoxi Sun

133

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Theoretical and Computational Chemistry

Physics-Informed Machine Learning Enables Rapid Macroscopic pKa Prediction

3,3-Difluorocyclopropenes as Synthons for Substituted Pyridazines

Pavel Nosik, Denys Kvasha, Mykola Pashko, Alexander Rozhenko, Dmytro Volochnyuk, Serhiy Ryabukhin

296

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Polymer Science

Directed Message Passing Neural Networks for Accurate Prediction of Polymer-Solvent Interaction Parameters

Huei-Ching Liao, Yen-Hsiang Lin, Chi-How Peng, Yi-Pei Li

130

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Organic Chemistry

Frame-shifted synthesis of oligoheterocycles as a platform for sustainable molecular design

Kane Bastick, Caleb Griesbach, Ben Zhen Huang, Yang (Daniel) Ou, Morgan Cordell, Alán Aspuru-Guzik, Andrei Yudin

355

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Theoretical and Computational Chemistry

Characterizing RNA Tetramer Conformational Landscape Using Explainable Machine Learning

Sompriya Chatterjee, Dhiman Ray

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Theoretical and Computational Chemistry

Advancing Density Functional Tight-Binding method for Large Organic Molecules through Equivariant Neural Networks

Leonardo Rafael Medrano Sandonas, Mirela Puleva, Ricardo Parra Payano, Martin Stöhr, Gianaurelio Cuniberti, Alexandre Tkatchenko

339

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Materials Science

Lignin Derived Chemicals and Aromatics: A Review

John Slavinskas

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Chemical Engineering and Industrial Chemistry

A spectroscopic data-sparing modeling framework for crystallization composition prediction

Xun Tang, Huayu Li, Andres Lizano-Villalobos

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Materials Science

Rational Crystal Contact Engineering for Programmable Self-Assembled Protein Architectures

Mantas Liutkus, Adriana Rojas, Aitziber Cortajarena

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Chemical Engineering and Industrial Chemistry

Designing circular, sustainable, and non-persistent consumer plastic products: a case study of drinking straws

Bryan James, Yanchen Sun, Kali Pate, Brenden Irving, Collin Ward

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Nanoscience

Deep Learning Methods for 2D Material Electronic Structures

Artem Mishchenko, Anupam Bhattacharya, Xiangwen Wang, Henry Pentz, Yihao Wei, Qian Yang

303

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Organic Chemistry

Enhancing deep chemical reaction prediction with advanced chirality and fragment representation

FABRIZIO MASTROLORITO, Fulvio Ciriaco, Orazio Nicolotti, Francesca Grisoni

154

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Organic Chemistry

Data-Driven Prediction of Enantioselectivity for the Sharpless Asymmetric Dihydroxylation: Model Development and Experimental Validation

Blake Ocampo, Bilal Altundas, Matthew Bock, Sara Feiz, Scott Denmark

246

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Organic Chemistry

Convergent Synthesis of Functionalized Indolines from Alkyl Aryl Tertiary Amines and Diazoesters via Visible Light-Driven [4+1]-Annulation Approach

Akanksha Babbar, Mohammad Saleem, Dongari Yadagiri

342

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Materials Chemistry

Light-activated charged nanopores in gas permselective membrane

Arun Kumar Manna, Susmita Kundu, Dipak Maity, Suvendu Panda, Sounak Chatterjee, Nivedita Sikdar, Tharangattu N Narayanan, Ritesh Haldar

111

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Theoretical and Computational Chemistry

Data-driven discovery of chemical reaction mechanisms from limited concentration profiles

Shun Hayashi

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Organic Chemistry

Reductive Radical Chain Initiation Through the Thermal Generation of Carbon Dioxide Radical Anion

Ethan Lim, Bradley Cooper, Muralidharan Shanmugam, Jonathan Da Luz, Eric McInnes, Cristina Trujillo, James Douglas, Michael James

396

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Theoretical and Computational Chemistry

Condensed phase properties and transferable neural network potentials

Anna Katharina Picha, Marcus Wieder, Stefan Boresch

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Energy

Confinement of Organic Molecules in Microporous Electrodes for Enhanced Energy Storage

Jordan D. Sosa, Arunraj Balaji-Wright, Jintao Wu, Luana Cristina Italiano Faria, Abdulrahman M. Alfaraidi, Kyumin Lee, Matthew E. Suss, Ali Mani, Filipe Camargo Dalmatti Alves Lima, Frank Nelson Cresphilho, Michael J. Aziz

175

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Catalysis

Directing an Elusive Photoredox [4+2] Cycloaddition Reaction in Water by Altering the Shape of Nano-confinement

Kishan K. Yadav, Ritaj Tyagi, Vamsee K. Voora, Jyotishman Dasgupta

450

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Physical Chemistry

Bioinspired Design Rules for Flipping across the Lipid Bilayer from Systematic Simulations of Membrane Protein Segments

ByungUk Park, Reid Van Lehn

248

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Biological and Medicinal Chemistry

Visualizing biomolecules within living microglia in complex environments using a clickable small fluorogenic compound

Wonju Kim, Yeongran Hwang, Xiao Liu, Minkyo Jung, Srikanta Sahu, Ji-Young Mun, Young-Tae Chang, Beomsue Kim

280

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Organic Chemistry

Pathway to P(V)-Stereogenic Phosphoramidates by Enantioselective Yttrium Catalysis

Brian Daniels, Bryan Blackburn, Silas Scribner, Vy Dong

648

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Materials Science

Beyond Trial and Error: Accelerated Bayesian Design of Dental Adhesives

Ramsey Issa, Robert Sorenson, Taylor D. Sparks

394

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Theoretical and Computational Chemistry

Towards a Theoretical Understanding of Excitonic Properties of Pthalocyanine Thin Films. I. Low-Temperature Exciton Absorption Spectra

Sanghita Sengupta, Zheng Pei, Chance Lander, Carly Wickizer, Yu Homma, Hadi Afashari, Pengfei Huo, Yu Zhang, Sergei Tretiak, Lloyd Bumm, Madalina Furis, Yihan Shao

324

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Theoretical and Computational Chemistry

Enabling in-silico Hit Discovery Workflows Targeting RNA with Small Molecules

Nikita Chopra, Ara Abramyan, Zeineb Si Chaib, Wei Chen, Yeyue Xiong, Anna Bochicchio, David Rinaldo, Steven Jerome, Yuqi Zhang

321

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Organic Chemistry

Unified Synthesis of Cycloheptatriene-Fused Hetero-Bicyclo[3.1.1]heptanes by Lewis Acid-Catalyzed Higher-Order [8+3] Cycloaddition of Bicyclo[1.1.0]butanes with Troponoids

Chao Peng, Youzhi Xu, Wenfeng Liu, Yuntao Yuan, Haiyang Wang, Peng Huang, Genping Huang, Shiyong Peng

347

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Earth, Space, and Environmental Chemistry

Effect of biomass burning organic aerosol on the structure of black carbon at the wildland-urban interface varies with evaporative aging

Christian Escritt, Katrina Betz, Micah Miles, Elijah Schnitzler

111

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Analytical Chemistry

Application of the oxidation reaction of a ferrocene derivative (FcSQC6) as driving force for the transfer of hydrophilic sulfate anions at a three-phase electrode

Julia Maciejewska-Komorowska, Karolina Peret, Marta Zaleskaya-Hernik, Jan Romański, Martin Jönsson-Niedziółka

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Energy

Human-Centered Holographic Assistant Using Computer Vision to Interact with Battery Manufacturing Machinery in a Predictive Manner

Diego E. Galvez-Aranda, Soorya Saravanan, Alejandro A. Franco

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Earth, Space, and Environmental Chemistry

Temperature Controls the Lifetimes and Microbial Communities Degrading Cellulose Diacetate in the Coastal Ocean

Yanchen Sun, Bryan James, Katelyn Houston, Brian Edwards, Mounir Izallalen, Sharmistha Mazumder, Rahul Shankar, Christopher Reddy, Collin Ward

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Theoretical and Computational Chemistry

Multi-objective evolutionary strategy for improving semiempirical Hamiltonians in the study of enzymatic reactions at the QM/MM level of theory

José Luís Velázquez-Libera, Rodrigo Recabarren, Esteban Vöhringer-Martinez, Yamisleydi Salgueiro, J. Javier Ruiz-Pernía, Julio Caballero, Iñaki Tuñón

132

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Physical Chemistry

Surfactant assemblies directing chemical transfer cascades in convective Marangoni flow pumps.

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Organic Chemistry

Pulsecal: A valuable tool, but cautio consilium for use in deuterated organic solvents

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Physical Chemistry

3D-printed device for efficient packing of semisolid samples in 3.2 mm rotors used in cryoprobe systems.

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Theoretical and Computational Chemistry

An automated intermolecular reaction discovery approach relying on heuristic atom-partitioned frontier orbital features

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Biological and Medicinal Chemistry

AI-Driven Antimicrobial Peptide Discovery: Mining and Generation

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Optical, Structural, and Charge Transport Properties of Individual Ti3C2Tx MXene Flakes via Micro-Ellipsometry and Beyond

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Single-Pot Mechanochemically-Enabled Fluorine Atom Closed- Loop Economy Using PFASs as Fluorinating Agents

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Multi-Modal Contrastive Learning for Chemical Structure Elucidation with VibraCLIP

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Carboranyl-B-Mg: synthesis, reactivity, and nucleophilicity

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Semi-renewable Polyamides Containing Disulfide Bonds: Syn-thesis, Degradation, Self-Healing, and Triboelectric Properties

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Impact of Cross-link Density on Polybutadiene Permanent and Vitrimer Networks

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Small Molecule Activation by Metallylenes and Their Follow-up Reactions

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One To Rule Them All: A Universal Interatomic Potential Learning Across Quantum Chemical Levels

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Inorganic Chemistry

Diastereoselective Amidoboronate Formation and Transformation from a rac to a Different meso Amidoboronate via Dynamic C-C Bonds

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Biological and Medicinal Chemistry

Compounds reducing human sperm motility as potential non hormonal contraceptives identified using a high-throughput phenotypic screening platform

Anthony Richardson, Franz Gruber, David Day, Darren Edwards, Irene Georgiou, Zoe Johnston, Halimatu Joji, Sarah Martins da Silva, Rachel Myles, Neil Norcross, Kevin Read, Jason Swedlow, Caroline Wilson, Christopher Barratt, Ian Gilbert

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Multifunctional Uranyl-Based Framework with Labile Coordination Sites: Proton Conduction, Switchable Luminescence, Dielectric Relaxation, and Visible-Light Photochromism

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Catalysis

Mechanism of Formation of Active Catalytic Species in Nickel-Catalysed Asymmetric Hydrogenation

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Organic Chemistry

Scalable Solid-Phase Synthesis of Orberryamides A–D via a Late-Stage Transformation Strategy

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Generality-driven optimization of enantio- and regioselective catalysis by high-throughput experimentation and machine learning

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Nanoscience

Modelling and Systematic Investigation of Gas Sensing Utilizing Metal Oxide Semiconductors: Insights into Sensor Design Principles

Zhiqiao Gao, Menglei Mao, Hengzhen Feng, Wenzhong Lou, Yixin Wang, Teng Ma

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Polymer Science

Melt Rheology of Dendritic Hyperbranched Polyacrylates Synthesized by Controlled Radical Polymerization: Evidence of Self-Similar Branch Structure Formation

Tianxiang Tong, Masato Kibune, Masatoshi Tosaka, Yumi Matsumiya, Hiroshi Watanabe, Shigeru Yamago

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Organic Chemistry

Catalyst-Controlled Divergent Cyclopropene Hydroselenation

chen Cui, Qi Li, Zhen Wang, Xiao-Hui Yang, Yu Lu

231

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Physical Chemistry

Nanocorrugation-Induced Selectivity and Tunability of Plasmon Resonances: Application to Resonance Energy Transfer

Gaurav Kumar Mishra, Daniel Pearce, Wendu Ding

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Biological and Medicinal Chemistry

Assay-Based Machine Learning: Rethinking Evaluation in Drug Discovery

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Organic Chemistry

Asymmetric, Organocatalytic 1,4-Addition of Pyridinyl Acetates with Crystallization-Enabled Diastereoconvergency

Katelyn Kitizinger, Jeffrey Johnson

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Biological and Medicinal Chemistry

Exploration of fluorinated peptoid-based histone deacetylase inhibitors as dual-stage antiplasmodial agents

Nina Reßing, Daniel Stopper, Thomas Martin Schäfer, Lais Pessanha de Carvalho, Elizabeth Winzeler, Jana Held, Finn Kristian Hansen

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Organic Chemistry

Proof of Concept: Is Small-Scale Production of Diethyl Ether for Anesthetic Use Possible?

Sandeep Dhanjal, Katelyn Kitzinger, Dennis Jarema, Jeffrey Johnson

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Enantioselective Synthesis of Axially Chiral Biaryl Sulfenamides via Cu-Catalyzed Sulfur-Arylation and Dealkylation

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334

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Activity-Based Chemoproteomic Profiling Reveals the Active Kinome of Leishmania

Exequiel O. J. Porta, Karunakaran Kalesh, Patrick G. Steel

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Materials Science

Zinc ferrite (ZnFe₂O₄) for pollutant gas detection

Sana Kausar Ashfaque Ahmad, Chetan Yewale, Rajendra Wagh, Vikas Deshmane, Sajid Naeem, Umesh Tupe, Arun Patil

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Materials Chemistry

Elucidating the Mechanism of Substrate Encapsulation in Supramolecular Resorcin[4]arene using Enhanced Sampling Simulations

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Co-pyrolysis of waste newspaper and high-density polyethylene for pyro-oil production and parameter optimization

Pritam Kumar Patel, Ankit Kumar

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Theoretical and Computational Chemistry

Resolving the Spectral Signatures of Strong Hydrogen Bonding in Fluoride Hydration

Richa Rashmi, Benjamin Savala, Henry Agnew, Roya Savoj, Francesco Paesani

118

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Guidelines for making, interpreting, and quantifying activity by electromotive force measurements of molten salts containing mixed cations and anions using cation-based electrodes

Timothy Lichtenstein, Jarrod Gesualdi, Eva Schneiderlochner, Krista Hawthorne

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Physical Chemistry

Investigation of Effective Molecular Dynamics-derived Properties on Drug Solubility via Machine Learning

Zeinab Sodaei, Saeid Ekrami, Seyed Majid Hashemianzadeh

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Catalysis

Stereocontrolled Construction of Multi-Chiral [2.2]Paracyclophanes via Cobaltaphotoredox Dual Catalysis

Yang Xu, Neeraj Kumar Pandit, Silvia Meraviglia, Philipp Boos, Paula Stark, Max Surke, Regine Herbst-Irmer, Dietmar Stalke, Lutz Ackermann

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Discovering the crystal structure of biogenic xanthine crystals

Maria Ifliand, Lothar Houben, Margarita Shepelenko, Yishay Feldman, Anna Eden Kossoy, Ofir Friedman, Mariana Hildebrand, Lia Addadi, Leslie Leiserowitz, Leeor Kronik

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Catalysis

Copper Gallium Aluminum Mixed Metal Oxides as new Alternative Catalyst Candidates for Efficient Conversion of Carbon Dioxide to Methanol and Dimethyl Ether

Sebastian Weber, Edvin Fako, Tiago J. Goncalves, Sandip De, Chiara Boscagli, Matthias Müller, Shuang Han, Ivana Jevtovikj, Robert Baumgarten, Michael Geske, Raoul Naumann d'Alnoncourt, Sheena Agarwal, Mohammad Khatamirad, Ansgar Schäfer, Frank Rosowski, Elias Frei, Stephan A. Schunk

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Potential risks of the nitrification inhibitors Nitrapyrin and DMPP: A review on non-target effects on microorganisms and environmental fate in agricultural soil

Lucas Horstmann, Erkin Gözdereliler, Ulla Elisabeth Bollmann, Jonathan Donhauser, Jonas Michael Fernbach, Anders Priemé, Carsten Suhr Jacobsen, Christian Nyrop Albers, Lea Ellegaard-Jensen

124

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A Testing Bed for Computational Modelling of Host-guest Binding

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Cobalt-Catalyzed Markovnikov Hydroarylcarbonylation of Unactivated Alkenes via Distal Aryl Migration

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417

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CACHE: Utilizing Ultra-Large Library Screening in Rosetta to Identify Novel Binders of the WD-Repeat Domain of Leucine-Rich Repeat Kinase 2

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Organocatalytic Atom Transfer Radical Polymerization with Light and pH Dual-Gated Regulation

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Learning Hierarchical Coarse-Grained Models for Complex Chemical Systems

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Anisotropy in Pickering Emulsions Enables Catalysis at the Interface

Yu Zhang, Ning He, Yun Jiang, Aimin Shi, Jimmy A. Faria A., bo jiao, Qiang Wang

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AI-driven robot enables synthesis-property relation prediction for metal halide perovskites in humid atmosphere

Ansuman Halder, Maher B. Alghalayini, Shuan Cheng, Nikil Thalanki, Thong M. Nguyen, Abigail R. Hering, Do-Kyoung Lee, Simon Arnold, Marina S. Leite, Edward Barnard, Aleksandr Razumtcev, Morgan Wall, Arian Gashi, Marcus C. Noack, Shijing Sun, Carolin M. Sutter-Fella

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Predicting the mechanical response of semiconducting polymers: the influence of morphology at the nanoscale

Silvia Cristofaro, Dorothée Brandt, Vincent Lemaur, Ki-Hwan Hwang, Ljiljana Fruk, Deepak Venkateshvaran, Luca Muccioli, Silvia Orlandi, Yoann Olivier

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Effect of Solvents on Lignin-Surface Interactions via Molecular Dynamics Simulations

Juriti Rajbangshi, Canan Sener, Reid Van Lehn

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Effects of CCSD effective Hamiltonian on Electronic Spectra of noble-gas atoms

Versatile bifunctional PYTA derivatives for actinium-225 radiolabeling: a comparison to gold standards

Maxime Cheveau, Mathieu Moreau, Anna Grohmann, Sarah Robert, Alexandre Cochet, Bertrand Collin, Frédéric Boschetti, Sophie Poty, Franck Denat

320

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Chemistry of Scorpion Venom and its Medicinal Potential

Shreerang Joshi, Khetal Surana, Shashwat Singh, Aditya Lade, Nitin Arote

620

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Chemical Engineering and Industrial Chemistry

Evaluation of Hydrophobicity and Angstrofluidic Properties of Water in Microporous Metal-Organic Framework Materials by Unified Isotherm Analysis

Steven William Rutherford

478

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Nanoscience

Sequential Ag doping of Au25- atomically precise nanoclusters induces alternating positive and negative shifts of HOMO-LUMO gap

Jonathan Fagan, Nabiha Syed, Wangshu Wen, Hanna Morales Hernández, Christopher Johnson

107

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Materials Chemistry

Effects of Annealing on Electrode/MoS2 Interfaces Studied by Photoelectron Spectroscopy

Eric Juriatti, Christoph Späth, Heiko Peisert, Marcus Scheele

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Theoretical and Computational Chemistry

COARSE-GRAINED MOLECULAR DYNAMICS SIMULATIONS OF SOFT MATTER RELEVANT TO THE PHARMACEUTICAL INDUSTRY

Rishabh K. Singh, Yiwei Shao, Het Patel, Mason Hooten, Meenakshi Dutt

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Non-eigenstate Ab Initio Density Matrix Downfolding to produce Model Hamiltonians in Quantum Chemistry

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