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Improving hydrogen generation from biomass and solid waste by combining sonophotocatalysis through carbon-based materials: challenges and future perspectives

DJABALLAH Ahmed Malek, Behdokht Hashemi Hosseini, Ramón Fernando Colmenares-Quintero, Dariusz Łomot, Juan Carlos Colmenares

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Analytical Chemistry

An ESIPT-active ɑ-naphtholphthalein-DAMN hydrazone as chromo-fluorogenic tweezers for fast detection of Al3+ ions

Daoyong Jiang, Tingfei Xie, Yizhao Chen, Xiuwen Zhang, Jihong Chen, Xiaowei Qi, Pengfei Zhang, Yong Wang

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Materials Chemistry

Multi-Resonance 1,4-BN-Heteroarene for Filterless Narrowband Photodetector

Rong-Rong Gao, Cheng Chen, Yan-Bo Huang, Xiao-Ye Wang

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Physical Chemistry

Environmental Photosensitizers Can Exhibit Enhanced Actinic Absorption in Microhydrated Clusters Compared to Solution

Nabiha Hasan, Morgan Davies, Mi'Kayla Word, Zifan Ma, Ahren Jasper, Joseph Fournier, Laura McCaslin

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Energy

Enabling stability at a high working voltage of a P2-Na0.85Li0.17Ni0.21Mn0.64O2 sodium-ion battery cathode via utilization of succinic anhydride as an electrolyte additive

Beatriz Mendoza-Sánchez, Vicente José Esteve-Cano, Cécile Autret, Benedicte Montigny, Jesús Santos-Peña

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Energy

Design of a Low-Cost Ultrasonic Testing Instrument for Battery Metrology

Sam Amsterdam, Wesley Chang

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Theoretical and Computational Chemistry

Mechanism behind oxidase activity of cellulose-active AA10 lytic polysaccharide monooxygenases

Erna Katharina Wieduwilt, Marlisa Muriel Hagemann, Ulf Ryde, Erik Donovan Hedegård

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Energy

Physics-assisted machine learning for slurry drying simulation in manufacturing process of battery electrodes: A hybrid time-dependent VGG16-DEM model

Diego Eduardo Galvez-Aranda, Francisco Fernandez, Alejandro A. Franco

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Materials Science

Large-scale stretchable neuromorphic circuits for on-body edge processing of sensory data

Songsong Li, Zixuan Zhao, Max Weires, Shiyu Hu, Yang Li, Lingfeng Tang, Shilei Dai, Yahao Dai, Youdi Liu, Nan Li, Wei Liu, Naisong Shan, Junyi Yin, Xiaoao Shi, Sean Sutyak, Cheng Zhang, Jie Xu, Junhong Chen, Yuepeng Zhang, Igor R. Efimov, Fangfang Xia, Sihong Wang

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Physical Chemistry

First-Principles Molecular Dynamics with Potential and Charge Fluctuations Applied to Au(111) in Alkaline Solutions

Renata Sechi, Georg Kastlunger, Arghya Bhowmik, Heine Anton Hansen

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Physical Chemistry

Structural Characterization of Dimeric Perfluoroalkyl Carboxylic Acid Using Experimental and Theoretical Ion Mobility Spectrometry Analyses

Aurore Schneiders, Johann Far, Lidia Belova, Allison Fry, Adrian Covaci, Erin S. Baker, Edwin De Pauw, Gauthier Eppe

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Catalysis

Simplified carbonylation catalyst based on [Co2(CO)8] and coordinating solvents for the carbonylation of β-lactones and α,β-unsaturated acids to cyclic anhydrides

Marie-Hélène Pietraru, Antonin Homassel, Emmanuel Nicolas, Thibault Cantat

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Chemical Engineering and Industrial Chemistry

Potential of sorption-enhanced ammonia synthesis – An equilibrium and reactor modeling study

Theresa Kunz, Thomas Cholewa, Robert Güttel

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Polymer Science

MacroSimGNN: Efficient and Accurate Calculation of Macromolecule Pairwise Similarity via Graph Neural Network

Jiale Shi, Runzhong Wang, Nathan Rebello, Jiarui Lu, Bradley Olsen, Debra Audus

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Analytical Chemistry

Design of radionuclide separations based on MD simulations

Isaac Giménez Guerra, Giulia Sormani, Alex Rodriguez, Ali Hassanali, Hector Bagán, Alex Tarancón

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Theoretical and Computational Chemistry

Computational ab initio approaches for area-selective atomic layer deposition: methods, status and perspectives

Fabian Pieck, Ralf Tonner-Zech

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Theoretical and Computational Chemistry

Predicting the Morphology of Cobalt, Copper, and Ruthenium on TaN for Interconnect Metal Deposition

Karl Ronnby, Michael Nolan

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Catalysis

Enzymatic Cleanup of Formaldehyde in Aqueous Solutions

Zhenyu Zhai, Yunjie Li, Zhilei Li, Jingting Wang, Yuan Li, Yi-Heng P. Job Zhang

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Chemical Engineering and Industrial Chemistry

Evaluation of Hydrophobicity in Micropores of Nanostructured Metal-Organic Framework Materials from a Unified Isotherm Analysis

Steven William Rutherford

161

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Physical Chemistry

Pore Network Tortuosity Controls Fast-Charging in Supercapacitors

Thomas Kress, Xinyu Liu, Alexander Forse

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Theoretical and Computational Chemistry

RandomNets Improve Neural Network Regression Performance via Implicit Ensembling

Esben Jannik Bjerrum

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Inorganic Chemistry

Room-temperature barocaloric effect in [Fe(pap 5NO2)2] spin-crossover material

David Gracia, Vera Cuartero, Catalin Popescu, Adelais Trapali, Talal Mallah, Marie-Laure Boillot, Javier Blasco, Gloria Subias, Marco Evangelisti

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Analytical Chemistry

Finding Potentially Erroneous Entries in METLIN SMRT

Mikhail Khrisanfov, Dmitriy Matyushin, Andrey Samokhin

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Energy

Demonstrating faster multi-label grey-level analysis for crack detection in ex-situ & operando micro-CT images of NMC electrode

Matthew Jones, Huw Parks, Alice Llewellyn, Hamish Reid, Chun Tan, Aaron Wade, Tom Heenan, Francesco Iacoviello, Shashidhara Marathe, Paul Shearing, Rhodri Jervis

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Theoretical and Computational Chemistry

A Simplified Model of Iterative Compound Optimization

John Delaney

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Organic Chemistry

Synthesis and Evaluation of Kdo Derivatives to Perturb Escherichia coli Lipopolysaccharide Biosynthesis

Zeynep Su Ziylan, Imke M.A. Bartels, Wahyu S. Widodo, Jan Maarten van Dijl, Maximilian J.L.J. Fürst, Dirk-Jan Scheffers, Marthe T.C. Walvoort

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Catalysis

Operando NMR quantifies liquid product, water crossover and carbonates for electrochemical CO2 reduction

Zhiyu Zhu, Kaan Çolakhasanoĝlu, Ruud Aspers, Joris Meurs, Simona Cristescu, Thomas Burdyny, Evan Zhao

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Theoretical and Computational Chemistry

Machine learning for transition state geometry prediction

Isaac W. Beaglehole, Miles J. Pemberton, Elliot H. E. Farrar, Matthew N. Grayson

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Inorganic Chemistry

Stepwise and Reversible Assembly of 2Fe–2S Rhombs to 8Fe–8S Clusters and Their Topological Interconversions

Liam Grunwald, Micha L. Weber, Henrik Seng, Martin Clemancey, Hongxin Wang, Michael Wörle, Yoshitaka Yoda, Stephen P. Cramer, Genevieve Blondin, Victor Mougel

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Materials Science

Spectroelectrochemistry with Hydrogen-Doped Indium Oxide Electrodes Monitors Electron and Hole Injection into PbS Quantum Dots

Sophia Westendorf, shangjing Li, Patrick Michel, Bin Hu, Marcus Scheele

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Biological and Medicinal Chemistry

Biological Evaluation of Cleavable Linkers in Exatecan-Based Antibody-Drug Conjugates: A Comparative Study of DXd and Exo-Linker Platforms

Tomohiro Watanabe, Yusuke Iwai, Natsuki Shikida, Jason T. Stofleth, Takuya Seki, Kazutaka Shimbo, Yutaka Matsuda

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Theoretical and Computational Chemistry

High-resolution tuning of non-natural and cyclic peptide folding landscapes against NMR measurements using Markov models and Bayesian Inference of Conformational Populations

Thi Dung Nguyen, Robert M. Raddi, Vincent Voelz

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Theoretical and Computational Chemistry

Predicting the electron density of charged systems using machine learning

Sherif Tawfik, Sunil Gupta, Svetha Venkatesh

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Theoretical and Computational Chemistry

From Slit Pores to 3D Frameworks: Advances in Molecular Modeling of Adsorption in Nanoporous Carbons

Nicholas Corrente, Alexander Neimark

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Organic Chemistry

Design of Enaminitrile Switches with Enhanced Protofluorochromic Properties

Zhen Yang, Olof Ramstrom

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Materials Chemistry

Programmable Metal Arrangements in Metal-Organic Polyhedra and Frameworks

Qiming Jin, Paolo Cleto Bruzzese, Alessandro Vetere, Claudia Weidenthaler, Eko Budiyanto, Mir Henglin, Nils Nöthling, Alexander Schnegg, Constanze Neumann

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Theoretical and Computational Chemistry

Linear-Scaling Local Natural Orbital-based Full Triples Treatment in Coupled-Cluster Theory

Andy Jiang, Henry Schaefer III, Justin Turney

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Theoretical and Computational Chemistry

pyGlobOpt: Parallel Global Optimization Software for Nanoclusters, Materials, and Beyond

Małgorzata Z. Makoś, Julian Holland, Difan Zhang, Loukas Kollias, Mal-Soon Lee, Roger Rousseau, Chris-Kriton Skylaris, Vassiliki-Alexandra Glezakou

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Materials Science

Steering towards safe self-driving laboratories

Shi Xuan Leong, Caleb E. Griesbach, Rui Zhang, Kourosh Darvish, Yuchi Zhao, Abhijoy Mandal, Yunheng Zou, Han Hao, Varinia Bernales, Alán Aspuru-Guzik

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Nanoscience

Repurposing Lateral Flow Assays as a Versatile and Rapid Characterization Tool for Bioconjugation of Nanoparticles

Bryan Gosselin, Raphael Dutour, Ivan Jabin, Gilles Bruylants

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Physical Chemistry

Thiazole Orange as fluorescent marker for the detection and quantification of dsDNA

Stella Hernández, Lucas Piñeiro, Wajih Al-Soufi, Mercedes Novo

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Catalysis

Surface state of NiOOH under oxidative conditions: Can dopants induce surface oxidation?

Laureline Treps, Tony Ermacora, Andrea Giacomelli, Carine Michel, Stephan N. Steinmann

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Biological and Medicinal Chemistry

Amyloid Capture and Aggregation Inhibition by Human Serum Albumin

Diego Cora, Wajih Al-Soufi, Mercedes Novo

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Polymer Science

N-Heterocyclic Carbene-Based Copolymers for Templated Synthesis and Stabilization of Gold Nanoparticles

Suong Nguyen, Christopher Brown, Wenxu Zhang, Landon Kilgallon, Jeremiah Johnson

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Materials Chemistry

Colloidal Liquid Crystalline Phases of Metal Halide Perovskites with Precisely Adjustable Band Gaps: Polarized Photoluminescence and Polarization-Dependent Photocurrents from Semiconductors with Self-Assembled Ordered Superstructures

Pei-Xi Wang, Tingting Zhou, Penghao Guo, Xuelian Jiang, Hongbo Zhao, Qing Zhang

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Energy

Times are changing but order matters: Transferable prediction of small molecule liquid chromatography retention times

Fleming Kretschmer, Eva-Maria Harrieder, Michael Witting, Sebastian Böcker

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Earth, Space, and Environmental Chemistry

Indoor Surface Emissions of Volatile Organic Compounds induced by Germicidal UV (222 & 254 nm) Illumination.

Sara Bjerre Sørensen, Kasper Kristensen

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Catalysis

NiFe on CeO2, TiO2 and ZrO2 Supports as Efficient Oxygen Evolution Reaction Catalysts in Alkaline Media

Neethu Kochukunnel Varghese, Elina Mkrtchian, Anshika Singh, Letizia Savio, Massimiliano Boccia, Vincenza Marzocchi, Antonio Comite

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Physical Chemistry

Heteronuclear Parahydrogen-Induced Hyperpolarization via Side Arm Hydrogenation

Oleg G. Salnikov, Nikita V. Chukanov, Andrey N. Pravdivtsev, Dudari B. Burueva, Sergey V. Sviyazov, Jan-Bernd Hövener, Igor V. Koptyug

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Materials Science

Unusual high fluorescence of a 7,7'-diazaisoindigo derivative: a photophysical study

Mónica Moral, Rocío García, Andrés Garzón-Ruiz, Eva M. García Frutos

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Theoretical and Computational Chemistry

Accounting for the Vibrational Contribution to the Configurational Entropy in Disordered Solids with Machine Learned Forcefields: A Case Study of Garnet Electrolyte Li7La3Zr2O12

Jack Yang, Ziqi Yin, Sean Li

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Materials Chemistry

3D Printable Polymer Foams with Tunable Expansion and Mechanical Properties Enabled by Catalyst-Free Dynamic Covalent Chemistry

Rebecca Johnson, Ariel Tolfree, Gustavo Perruci, Lyndsay Ayers, Niyati Arora, Emma Liu, Vijayalakshmi Ganesh, Hongbing Lu, Ronald Smaldone

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Analytical Chemistry

Machine-learning-guided design of electroanalytical pulse waveforms

Cameron Movassaghi, Katie Perrotta, Maya Curry, Audrey Nashner, Katherine Nguyen, Mila Wesely, Miguel Alcañiz, Chong Liu, Aaron Meyer, Anne Andrews

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Organic Chemistry

Diazomethyl-λ3-iodane Meets Aryne: Dipolar Cycloaddition and C-to-N Iodane Shift Leading to Indazolyl-λ3-iodanes

Naohiko Yoshikai, Shinya Otsuki, Kazuya Kanemoto, Daniel Carter Martos, Eunsang Kwon, Joanna Wencel-Delord

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Catalysis

Photocatalytic Branched Allylic C-H Oxygenation of Terminal Alkenes with Free Oxygen-Based Nucleophiles

Yu-Feng Ren, Jin-Kui Chen, Wei Shu

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Earth, Space, and Environmental Chemistry

Using Prototypical Oil and Gas Sites to Model Methane Emissions in Colorado’s Denver-Julesburg Basin Using Mechanistic Emission Estimation Tool

Winrose Mollel, Daniel Zimmerle, Arthur Santos, Anna Hodshire

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Analytical Chemistry

Closed-Loop Navigation of a Kinetic Zone Diagram for Redox-Mediated Electrocatalysis Using Bayesian Optimization, a Digital Twin, and Automated Electrochemistry

Michael Pence, Gavin Hazen, Joaquín Rodríguez López

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Analytical Chemistry

The Interplay of Ion Mobility Mass Spectrometry and Computational Modelling for Structure Elucidation of Small Molecules: An Upper-Level Undergraduate Experiment

Matthew Venables, Emily Hicks, Jake Bowden, Ferne Deakin, Millie Jones, Izni Mohd Khairi, Rosa Lawrence, Md Kholilur Rahman, James Walkden, Rachelle Black, Radhika Barchha Radia, Thomas Hoare, Ellen Liggett, Dale Stuchfield, Xudong Wang, Carl Poree, Neil Burton, Niklas Geue, Perdita Barran

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Theoretical and Computational Chemistry

Molecular dynamics of core-shell micelles interaction with anticancer drugs and corona proteins.

Ivan Vaskan, Veronika Dimitreva, Vladimir Oleinikov, Anton Zalygin

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Energy

Capacity Decay in LiNiO2: An Atomistic Kinetic Picture

On the connection between the Exact Factorization and the Born-Huang representation of the molecular wavefunction

Peter Schürger, Yorick Lassmann, Federica Agostini, Basile Curchod

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Materials Science

Atomic Energy Accuracy of Neural Network Potentials: Harnessing Pre-training and Transfer Learning

Gang Seob Jung

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Theoretical and Computational Chemistry

An Implementation of DMET-CCSD(T) in Water Clusters: Reduced Scaling and Quality of Relative Energies

Yi Sun

141

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Theoretical and Computational Chemistry

Surface Engineering for Enhanced Perovskite Solar Cells: Fullerene-Mediated Trap State Formation on CsPbI3 (001) Surface

Gibu George, Dmitry Sharapa, Anton Stasyuk, Albert Poater, Miquel Solà, Sergio Posada-Pérez

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Nanoscience

Autoclave reactor synthesis of upconversion nanoparticles: unreported variables and safety considerations

Rebecca McGonigle, Jodie Glasgow, Catriona Houston, Iain Cameron, Christian Homann, Dominic Black, Robert Pal, Lewis MacKenzie

256

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Theoretical and Computational Chemistry

Diffusion Generative Models for Designing Efficient Singlet Fission Dimers

Lasse Kreimendahl, Mikhail Karnaukh, Merle I. S. Röhr

136

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Theoretical and Computational Chemistry

A Universal Foundation Model for Transfer Learning in Molecular Crystals

Minggao Feng, Chengxi Zhao, Graeme M. Day, Xenophon Evangelopoulos, Andrew I. Cooper

196

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Energy

A printed gate controlled electrochemical capacitor-diode (G-CAPode) for AC filtering applications

Christin Gellrich, Przemyslaw Galek, Leonid Shupletsov, Nick Niese, Ahmed Bahrawi, Julia Grothe, Stefan Kaskel

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Nanoscience

Imaging of guest molecule adsorption onto 2D covalent organic frameworks by scanning tunneling microscopy

Dingguan Wang, Jinwei Fan, Jingyu He, Zhuoqun Wang, Dong Nie, Jianyu Zhu, Hafiza Saima Batool, Ming Yang, Qingchun Deng, Andrew Wee

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Biological and Medicinal Chemistry

Boron in my mind: A comprehensive review of the evolution and State-of-the-Art of the diverse syntheses of 4-borono-L-phenylalanine, the leading agent for boron neutron capture therapy

Sarfraz Ahmad, Ming Pan, John J. Hayward, Massimo Sementilli, Lisa A. Porter, John F. Trant

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Theoretical and Computational Chemistry

Untangling Sources of Error in the Density-Functional Many-Body Expansion

Dustin Broderick, John Herbert

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Biological and Medicinal Chemistry

Rational Design of PROTAC Linkers Featuring Ferrocene as a Molecular Hinge to Enable Dynamic Conformational Changes

Alessandra Salerno, Lianne Wieske, Claudia Diehl, Alessio Ciulli

515

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Inorganic Chemistry

Synthesis and Coordination Chemistry of an Integrated Binucleating Ligand Based on Bidentate NacNac and NCN Pincer Frameworks

Chia Yun Chang, Michael Sgro, Warren Piers, Wen Zhou

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Materials Chemistry

Charge Transfer and Recombination Pathways through Fullerene Guests in Porphyrin-based MOFs

Alison Arissa, Thomas Rose, Noemi Leick, Stefan Grimme, Justin Johnson, Jenny Lockard

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Organic Chemistry

Total Synthesis of Cafestol from ent-Kaurenoic Acid

Rupak Kharel, Rakan Almazrua, Tristan McDonald, Amberly Stevenson, Jeffrey Mighion

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Theoretical and Computational Chemistry

Assessing Accelerated Reaction Network Exploration with ChemTraYzer-TAD and PESmapping

Felix Schmalz, Enia Mudimu, Ilias Chair, Wassja Kopp, Kai Leonhard

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Organic Chemistry

Real-Time Optical Control of CB1 Receptor Signaling In Vitro with Tethered Photoswitchable THC Derivatives

Sarahi Garza, Bilal Kicin, Roman Sarott, Patrick Pfaff, Miroslav Kosar, Tatum Weishaar, Paul Schnacke, Braden Lobingier, Erick Carreira, James Frank

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Chemical Engineering and Industrial Chemistry

Structural and Electronic Features of CaTiO3 Polymorphs and 2D-derived Systems: a Theoretical Investigation

Marta Loletti, Costanza Borghesi, Riccardo Rurali, Giacomo GIORGI

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Analytical Chemistry

Revisiting the effect of trypsin digestion buffers on artificial deamidation

Emmajay Sutherland, Tim S. Veth, Nicholas M. Riley

479

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Polymer Science

Electron-deficient Alkyne Lipids Enable Efficient Synthesis of Comparable Polymer Lipids via Copper-free Azide-Alkyne Cycloaddition

Florian T. Kaps, Anna-Lena Ziegler, Paul Fritsche, Ekaterina Takmakova, Andrew Kerr, Susanne Boye, Albena Lederer, Robert Luxenhofer

108

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Biological and Medicinal Chemistry

Efficient discovery of new medicine formulations using a semi-self-driven robotic formulator

Helena Ros, Michael Cook, David Shorthouse

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Biological and Medicinal Chemistry

Discovery and Optimization of a Novel Carboxamide Scaffold with Selective Antimalarial Activity

Alicia Wagner, Roger Trombley, Maris Podgurski, Anthony A. Ruberto, Meng Cui, Caitlin A. Cooper, William E. Long, Gia-Bao Nguyen, Adriana A. Marin, Sarah Lee Mai, Franco Lombardo, Steven P. Maher, Dennis E. Kyle, Roman Manetsch

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Theoretical and Computational Chemistry

Computed isotope shifts of high-frequency vibrational modes exceed thermal noise in propionate bound to a human olfactory receptor

Jacob Williams, Piotr Marszalek, Weitao Yang

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Polymer Science

Linear Viscoelasticity of Polystyrene Vitrimers: Segmental Motions and The Slow Arrhenius Process

Daniel Barzycki, Dana Ezzeddine, Sachin Shanbhag, Ralm Ricarte

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Materials Chemistry

Semi-artificial leaf interfacing organic semiconductors and enzymes for solar fuel synthesis

Celine Wing See Yeung, Yongpeng Liu, Samuel Cobb, Virgil Andrei, Ana Coito, Rita Manuel, Inês Pereira, Erwin Reisner

114

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Analytical Chemistry

Enhanced Characterization of Lignin Nanoparticles by Asymmetric Flow-Field Flow Fractionation

Nadine Kohlhuber, Irina Sulaeva, Tao Zou, Oliver Musl, Robert Mildner, Scott Renneckar, Monika Österberg, Thomas Rosenau, Antje Potthast

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Agriculture and Food Chemistry

Bioprocess Optimization of Lobster Waste Treatment Using Lactococcus lactis and Lactobacillus paracasei for N-polysaccharide Extraction

Oseweuba Valentine Okoro, Elza Khalid, Andrew Amenaghawon, Lei Nie, Keikhosro Karimi, Philippe Claeys, Armin Shavandi

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Catalysis

Regioselective 1,2-Alkylboration of Non-conjugated Alkenes Utilizing Diazo Compounds as Alkylating agents Enabled by Pd-catalysis

Princi Gupta, Neel Satishbhai Maradiya, Manmohan Kapur

184

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Chemical Engineering and Industrial Chemistry

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

Tianmu Yuan, Ronaldo Giro, Mathias B. Steiner, Hsianghan Hsu, Lev Sarkisov

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Analytical Chemistry

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

Deepti Bhusal, Shakya Munige, Zongkai Peng, Zhibo Yang

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Nanoscience

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

Larub Younis, Shafquat Majeed

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Catalysis

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

Di Zhang, Hao Li

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Physical Chemistry

Cation-controlled diffusion of chloride ions during electrochemical chlorine evolution in acidic media

Taejung Lim, Hideshi Ooka, Ryuhei Nakamura

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Theoretical and Computational Chemistry

AI-driven de-novo design and development of non-toxic DYRK1A inhibitors for Alzheimer’s disease

Eduardo González, Pablo Varas, Pedro González-Naranjo, Eugenia Ulzurrun, Concha Pérez, Juan A. Páez, David Rios-Insua, Simón Rodríguez Santana, Nuria E. Campillo

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Organic Chemistry

Downsizing Lactams via Rh-Catalyzed C–C Activation

Rui Zhang, Kangmin Wen, Guangbin Dong

622

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Organic Chemistry

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

Cheng-Yu Zheng, Rui Xi, Jian-Min Yue

293

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Catalysis

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

ChoongSze Lee, Gaurav Kumar, Manish Shetty, Omar Abdelrahman, Michael Tsapatsis, Paul Dauenhauer

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Theoretical and Computational Chemistry

Evolution Path of Nitrogen-Water Cluster Cation: A Theoretical Study

Sihan Zhang, Zile Zhu

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Nanoscience

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

Anish Kumar Das, Swastik Hegde, Toby J. Woods, Vaibhav S. Wani, Mikael P. Backlund

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Theoretical and Computational Chemistry

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

Siyu Gao, Yiqun Luo, Xingyu Liu, Noa Marom

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Energy

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

Kyle Jiang, Kyeong-Ho Kim, Betar Gallant

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Organic Chemistry

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

Roberta Siqueira Soldaini Oliveira, Marco Aurélio Souza Oliveira, Itamar Borges Jr

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Theoretical and Computational Chemistry

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

Fangning Ren, Xu Chen, Fang Liu

207

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Analytical Chemistry

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

Vincent Charron-Lamoureux, Helena Mannochio-Russo, Santosh Lamichhane, Shipei Xing, Abubaker Patan, Paulo Wender Portal Gomes, Prajit Rajkumar, Victoria Deleray, Andrés Mauricio Caraballo-Rodriguez, Kee Voon Chua, Lye Siang Lee, Zhao Liu, Jianhong Ching, Mingxun Wang, Pieter C. Dorrestein

156

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Inorganic Chemistry

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

Mathew Gideon, Nathan Aliyu Dikko

157

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Theoretical and Computational Chemistry

AI Agents in Chemical Research: An Intelligent Research Assistant System

Kangyong Ma

400

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Theoretical and Computational Chemistry

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

Dylan Anstine, Roman Zubatyuk, Olexandr Isayev

5,532

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Organic Chemistry

Borohydride Oxidation as Counter Reaction in Reductive Electrosynthesis

Julius Kuzmin, Malin Lill, Guillermo Ahumada, Ellymay Goossens, Astrid Kjaer Steffensen, Anders Riisager, Helena Lundberg

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Organic Chemistry

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

Sally Bloodworth, Cerys Willoughby, Simon J Coles

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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

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Biological and Medicinal Chemistry

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

Gaurrav Upadhye, Jesús Valdiviezo

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Organic Chemistry

Strain-Release Radical-Polar Crossover Annulation: A Unified Strategy to Access Spiro-, Fused-, and Enantioenriched-Aza/Oxa-Bicyclo[3.1.1]hepatanes

Bhismalochan Ghorai, Buddhadeb Sahana, Durga Prasad Hari

163

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Theoretical and Computational Chemistry

Machine Learning Based Density Functional Method for Chemical Reactions I: Organic Reactions

Jin Xiao, Yingfeng Zhang, Bowen Li, Han Wang, John Z.H. Zhang, Tong Zhu

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Catalysis

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

Mikhailey Wheeler, Allison Clark, Andrew Kinsman, Francesca Kerton

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Organic Chemistry

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

Verena Josef, Fabian Harenz, Maria Eugenia Perez-Ojeda Rodriguez, Henry Dube

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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, Vadym V. Levterov, Phil S. Baran, Pavel K. Mykhailiuk, Lara R. Malins

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Materials Chemistry

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

Yang Zhang, Roger Lalancette, Elena Galoppini

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Organic Chemistry

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

Diptiprava Sahoo, Anshuman Bera, Sivaranjana Reddy Vennapusa, Soumen De

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Theoretical and Computational Chemistry

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

Yonghyuk Lee, Xiaobo Chen, Sabrina Gericke, Meng Li, Dmitri Zakharov, Ashley Head, Judith Yang, Anastassia Alexandrova

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Earth, Space, and Environmental Chemistry

An unaccounted pathway for rapid aging of atmospheric soot

Alexei F. Khalizov, Ella V. Ivanova, Egor V. Demidov, Ali Hasani, Jeffrey H. Curtis, Nicole Riemer, Gennady Y. Gor

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Catalysis

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

Shuhao Li, Chunqing Li, Feng Wang

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Physical Chemistry

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

Amro Dodin

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Organic Chemistry

Blueprints for the Geometric Control of NHC-CDI Isomers

Craig Day, Niklas Grabicki, Daniel Chu, Allison Keys, Avni Singhal, Vyshnavi Vennelakanti, Ilia Kevlishvili, Rafael Gómez-Bombarelli, Heather Kulik, Jeremiah Johnson

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Organic Chemistry

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

Christian Zwick, Jeremy Henle, Shashank Shekhar, Cassie Yang, Yong Zhou, Amanda Wall, Rodger Henry, Matthew Sigman, Maike Eckhoff, Jessica Hoskins, Rafal Swiatowiec, Anna Bay

1,104

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Organic Chemistry

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

Congjun Yu, Linda Yiu, Zining Zhang, Guangbin Dong

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Energy

Practical pathways to higher energy density LMFP battery cathodes

Gerard Bree, Jingyi Zhao, Veronika Majherova, Daniela Proprentner, Galo J. Paez Fajardo, Louis F. J. Piper

141

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Catalysis

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

Anjan Deb, Anton Vihervaara, Georgi Popov, Mykhailo Chundak, Ahmed O. Abdelaal, Hugo L. S. Santos, Mikko J. Heikkilä, Marianna Kemell, Pedro H. C. Camargo, Mikko Ritala, Matti Putkonen

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Analytical Chemistry

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

Abel Cousin, Richard Martin, Maryam Momtaz, Sébastien Paul, Vincent Phalip, Egon Heuson

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Materials Chemistry

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

Sudeep Koppayithodi, Nishant Singh

246

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Physical Chemistry

Singlet fission in heterogeneous lycopene aggregates

Chloe Magne, Vasyl Veremeienko, Roxanne Bercy, Minh-Huong Ha-Thi, Ana Arteni, Andrew Pascal, Mikas Vengris, Thomas Pino, Robert Bruno, Manuel Llansola-Portoles

316

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Materials Science

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

Connor Davel, Nazanin Bassiri-Gharb, Juan-Pablo Correa-Baena

211

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Chemical Engineering and Industrial Chemistry

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

Liyan Moralez, Pedro Nakasu, Jason Hallett

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Biological and Medicinal Chemistry

Large library docking and biophysical analysis of small molecule TMPRSS2 inhibitors

Bryan Fraser, Nicholas Young, Brian Bender, Stefan Gahbauer, Olzhas Ilyassov, Ryan Wilson, Yanjun Li, Almagul Seitova, André Luiz Lourenço, Dong-Hee Chung, Conner Bardine, François Bénard, Brian Shoichet, Charles Craik, Cheryl Arrowsmith

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Catalysis

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

Zheyu Zhang, Frank Pilger, Ivo Alxneit, Agnese Carino, Mohamed Tarik, Elisabeth Müller, Antonio Cervellino, Andreas Mühlmann, Christian Ludwig, Lorenz Gubler, Andrea Testino

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Inorganic Chemistry

Ambient temperature isolation of a monoatomic boron(0) complex

William Kennedy, Vignesh Pattathil, YuXiang Wei, Felipe Fantuzzi, Conor Pranckevicius

411

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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

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Physical Chemistry

Evaluation of Infrared Intensities using Diffusion Monte Carlo

Pattrapon Moonkaen, Anne McCoy

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Materials Science

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

Guillem Seychal, Bernard Miranda Campos, Gabriel Perli, Vincent Placet, Bruno Grignard, Fanny Bonnet, Christophe Detrembleur, Haritz Sardon, Nora Aranburu, Jean-Marie Raquez

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Theoretical and Computational Chemistry

Moltiverse: Molecular Conformer Generation Using Enhanced Sampling Methods

Mauricio Bedoya, Francisco Adasme-Carreño, Paula Andrea Peña-Martínez, Camila Muñoz-Gutiérrez, Luciano Peña-Tejo, José C.E. Márquez Montesinos, Erix W. Hernández-Rodríguez, Wendy González, Leandro Martínez, Jans Alzate-Morales

341

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Analytical Chemistry

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

Sudam S. Mane, Easton K. Cox, Cole D. Warner, David V. Dearden, Kenneth W. Lee

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Physical Chemistry

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

Ashima Bajaj, Shahjad Ali, Rishu Khurana, Md. Ehesan Ali

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Theoretical and Computational Chemistry

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

Maria H. Rasmussen, Magnus Strandgaard, Julius Seumer, Laura K. Hemmingsen, Angelo Frei, David Balcells, Jan H. Jensen

269

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Materials Science

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

José María Gómez Fernández, José Ignacio Martínez, Jorge Manuel Zamalloa-Serrano, Teresa Naranjo, Carmen García López-Calixto, Luca Schio, Luca Floreano, Irene Palacio, Víctor Antonio de la Peña O'Shea, Marta Liras, José Ángel Martin-Gago, María Francisca López, Carlos Sánchez-Sánchez

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Materials Chemistry

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

Kimberly Zhang, Tianyang Chen, Julius Oppenheim, Luming Yang, Lukáš Palatinus, Peter Müller, Troy Van Voorhis, Mircea Dincă

252

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Theoretical and Computational Chemistry

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

Emanuele Criscuolo, Rıza Özçelik, Derek van Tilborg, Francesca Grisoni

228

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Chemical Engineering and Industrial Chemistry

A systematic and general machine learning approach to build a consistent data set from different experiments: application to the thermal conductivity of methane

Matheus Máximo-Canadas, Julio Cesar Duarte, Jakler Nichele, Leonardo Alves, Luiz Octavio Pereira, Rogerio Ramos, Itamar Borges

158

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Organic Chemistry

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

Yunchuan Qi, Mubarak Ayinla, Zhen Yang, Olof Ramstrom

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Catalysis

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

Christian M. Heckmann, Derren J. Heyes, Martin Pabst, Edwin Otten, Nigel S. Scrutton, Caroline E. Paul

242

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Materials Science

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

Benjamin Parks, Lichang Wang

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Energy

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

Gerard Bree, Veronika Majherova, Eleni Fiamegkou, Sanghamitra Moharana, Louis F. J. Piper

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Catalysis

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

Sarah A. Berger, Christopher Grimm, Marco Cespugli, Andreas Krassnigg, Tobias Schopper, Irene Marzuoli, Isabel Oroz-Guinea, Stephan Vrabl, Lukas Roemer, Melanie A. Weber, Fabian M. Kulier, Yuliya Orel, Bettina M. Nestl, Christian C. Gruber, Georg Steinkellner, Serena Bisagni, Francis Gosselin, Hans Iding, Kurt Puentener, Dennis Wetzl, Wolfgang Kroutil, Joerg H. Schrittwieser

134

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Physical Chemistry

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

Katende Jonathan Kabamba, Tobias Binninger, Rhiyaad Mohamed

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Catalysis

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

Julius Hillenbrand, Burkhard König, Jonas Düker, Nele Petersen, Noah Richter, Niklas Hölter, Jan Oboril, Nicolas Guimond, Giulio Volpin, Maximilian Lübbesmeyer, Sherif Kaldas, Paul Feuerer, Alexander Gröer, Niklas Kehl, Teresa Faber, Julian Strippel

489

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Analytical Chemistry

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

Abbi Abdel-Rehim, Mohamed Abdel-Rehim

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Organic Chemistry

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

Vasco Corti, Gianluca Simionato, Lorenzo Rizzo, Stefano Serapian, Giorgio Pelosi, Mirco Natali, Luca Dell'Amico

488

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Catalysis

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

Daniel A. Rothschild, Zeyu Cao, Feng Xie, Belvin Thomas, Thomas J. Emge, Jing Li, Tewodros Asefa, Mark C. Lipke

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Theoretical and Computational Chemistry

Overcoming DMTA Cycle Challenges: A Unified AI-Driven System for Efficient Drug Design

Matthew Medcalf, Varsha Jain, Stefani Gamboa, Brian Atwood, Maoussi Lhuillier-Akakpo, Victoire Cachoux, Quentin Perron

167

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Agriculture and Food Chemistry

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

Claudia Rocco, Motofumi Suzuki, Ramon Vilar, Enrique Garcia-Espana, Salvador Blasco, Gerald Larrouy-Maumus, Colin Turnbull, Matthias Wissuwa, Xuan Cao, Dominik Weiss

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Theoretical and Computational Chemistry

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

Tamara Papp, Peter Nagy, Tamas Kegl

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Materials Chemistry

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

Elisabeth Mayerhoefer, Himalaya Parajuli, Mihaela-Roxana Cimpan, Daniela Elena Costea, Harsh Nitin Dongre, Anke Krueger

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Biological and Medicinal Chemistry

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

Mohammad Alkhatib, Franziska M. Jacobs, John N. Hanson, Ashley N. Nilson, Tian Li, Afua B. Faibille, Lindsay A. Bourn, Peter A. Ramdhan, Joseph Ricchezza IV, Shannon Jordan, Diandra E. Panasis, Norman Nguyen, Nitish Kasarla, Bryant Wang, Sergio Sola Garcia, Julianna Saez, James Paule, Chae Bin Lee, Rana Rais, Barbara S. Slusher, David R. Sibley, Chenglong Li, Thomas M. Keck, Comfort A. Boateng

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Theoretical and Computational Chemistry

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

You Li, Xiao-Long Zhang, Hui Li

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Theoretical and Computational Chemistry

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

Mikhail Lifar, Bogdan Protsenko, Daniil Kupriianenko, Nazar Chubkov, Kirill Kulaev, Alexander Guda, Alexander Soldatov, Irina Piontkovskaya

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Organic Chemistry

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

Abdur Rouf Samim Mondal, Nakul Abhay Bapat, Durga Prasad Hari

461

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Organic Chemistry

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

Ariful Islam, Md Kabidur Rahman, Md Mizanur Rahman Badal, Md Khabir Uddin, Md Maniruzzaman, Md Abu Yousuf

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Biological and Medicinal Chemistry

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

Milorad Andjelkovic, Kirill Zinovjev, Jose Javier Ruiz-Pernía, Iñaki Tuñón

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Physical Chemistry

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

Chu Zheng, Yuezhi Mao, Thomas E. Markland, Steven G. Boxer

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Catalysis

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

Gregory Arzoumanidis, Michail Paraskevas

126

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Materials Science

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

Nai Shi, Xueyu Hu, Yun Xie, Shaowei Zhang, Junji Hyodo, Kang Zhu, Zongping Shao, Yoshihiro Yamazaki

116

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Catalysis

Bridging Oxide Thermodynamics and Site-Blocking: A Computational Study of ORR Activity on Platinum Nanoparticles

Tom Demeyere, Tom Ellaby, Misbah Sarwar, David Thompsett, Chris-Kriton Skylaris

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Theoretical and Computational Chemistry

GROLIGFF – GROMOS force field compatible parameters for Heteromolecules

Alpeshkumar MALDE

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Theoretical and Computational Chemistry

Adapted DFTB3 repulsive potentials reach DFT accuracy for hydride transfer reactions in enzymes

José Luís Velázquez-Libera, Rodrigo Recabarren, David Adrian Saez, Carlos Castillo, J. Javier Ruiz-Pernía, Iñaki Tuñón, Esteban Vöhringer-Martinez

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Organic Chemistry

Ortho-Carborane-Derived Halogen Bonding Organocatalysts

Christoph Vonnemann, Elric Engelage, Sandro Keller, Jas Ward, Kari Rissanen, Stefan M. Huber

321

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Materials Science

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

Fabian Luca Buchauer, Søren Bredmose Simonsen, Mie Engelbrecht Jensen, Ivano Eligio Castelli, Christodoulos Chatzichristodoulou

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Organometallic Chemistry

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

Alok Mahata, Richard Rudolph, Robert R. M. Walter, Nicolas Neuman, Biprajit Sarkar

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Chemical Engineering and Industrial Chemistry

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

Etienne Montet, Dominique Lachenal, Christine Chirat

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Organic Chemistry

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

Chayan Kanti Nandi, Goraksha T. Sapkal, Abdul Salam, Purabi Bala, Shagun Sharma, Kush Kaushik, Richa Garg

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Organic Chemistry

A Writhed Mӧbius Nanobelt Derived from [7]Helicene

Liping Ye, Chenyu Hu, Daiyue Yang, Li Zhang, Jun Yang, Qian Miao

330

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Earth, Space, and Environmental Chemistry

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

Johanna Jernberg, Tadele Haile, Bridget Ulrich

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Catalysis

Autocatalytic-Amplificative Detection of Ethylene

Autumn Giger, Jaiden Voldrich, Brian Michel

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Materials Science

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

Andrew Falkowski, Taylor Sparks

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Theoretical and Computational Chemistry

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

Mossa Ghattas, Prerna Gera, Steven Ramsey, Anthony Cruz Balberdy, Nathaniel Abraham, Daniel McKay, Tom Kurtzman

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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

124

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Inorganic Chemistry

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

Sandra Kronenberger, Robert Naumann, Christoph Förster, Nathan East, Jan Klett, Katja Heinze

150

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Materials Chemistry

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

Lyndsay Ayers, Rebecca Johnson, Ariel Tolfree, Noora Al Kharji, Milinda Senarathna, Niyati Arora, Ronald Smaldone

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Theoretical and Computational Chemistry

Scaffold Hopping with Generative Reinforcement Learning

Luke Rossen, Finton Sirockin, Nadine Schneider, Francesca Grisoni

271

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Nanoscience

The Effect of Alkyl Termination on the Optical and Electronic Properties of Silicon Nanoparticles

Eimear Madden, Martijn Zwijnenburg

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Polymer Science

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

Bastien Luzel, Ignatii Efimov, Mariya Edeleva, Noémie Gil, Catherine Lefay, Didier Gigmes, Paul Van Steenberge, Dagmar D'hooge, Yohann Guillaneuf

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Earth, Space, and Environmental Chemistry

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

Behrooz Azimzadeh, Carmen Enid Martínez

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Catalysis

Alloyed Molybdenum Enables Efficient Alcohol Hydrodeoxygenation with Supported Bimetallic Catalysts

Christian Ehinger, Stephan Pollitt, Jordan De Jesus Silva, Xiaoyu Zhou, Maarten Nachtegaal, Olga Safonova, Christophe Copéret

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Materials Science

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

Nickil Shah, Galo Paez Fajardo, Hrishit Banerjee, Gaurav Pandey, Ashok Menon, Muhammad Ans, Veronika Majherova, Gerard Bree, Satish Bolloju, David Grinter, Pilar Ferrer, Pardeep Thakur, Tien-Lin Lee, Melanie Loveridge, Andrew Morris, Clare Grey, Louis Piper

129

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Chemical Education

Electrochemical Pedagogy

Agatha Dutton, James Ramwell, Charles Osarinmwian

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Chemical Engineering and Industrial Chemistry

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

Cassandra Chidiac, Timothy Leshuk, Frank Gu

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Analytical Chemistry

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

Stephan Freitag, Maximilian Anlanger, Polina Fomina, Antoni Femenias, Miriam Aledda, Boris Mizaikoff, Achim Kohler, Michael Sulyok, Rudolf Krska

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Physical Chemistry

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

Alejandro Perez Paz

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Materials Science

Designing single polymer chain nanoparticles to mimic biomolecular hydration frustration

Tianyi Jin, Connor Coley, Alfredo Alexander-Katz

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Inorganic Chemistry

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

Simeon Ponou, Anja-Verena Mudring

110

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Physical Chemistry

How to Correct Erroneous Symmetry-Breaking in Coarse-Grained Constant-pH Simulations

David Beyer, Pablo M. Blanco, Jonas Landsgesell, Peter Kosovan, Christian Holm

326

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Physical Chemistry

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

Leandro Ayarde Henríquez, Cristian Guerra, Patricia Pérez, Eduardo Chamorro

548

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Catalysis

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

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

231

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Biological and Medicinal Chemistry

A Metabolically Integrated Lossen Rearrangement in Escherichia coli

Stephen Wallace, Nick Johnson, Thomas Thorpe, Marcos Valenzuela Ortega, Yuta Era, Annemette Kjeldsen, Keith Mulholland

404

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Analytical Chemistry

Flexible hand-made carbon electrode decorated with metronidazole imprinted polymer

Dominik Korol, Kostiantyn Nikiforow, Paweł Borowicz, Piyush S. Sharma, Maciej Cieplak

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Analytical Chemistry

Separation of Tetrahydrocannabinol Fraction from Cannabis indica Extracts by Chromatographic Method

Ubaid Ullah Khan, Shafqat Munir, Shamsher Khan, Nishat noorani sha

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Inorganic Chemistry

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

Carlos Pimentel, Sergio Testón-Martínez, Carlos Gutierrez-Ariza, C. Ignacio Sainz-Díaz, Julyan H. E. Cartwright

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Organic Chemistry

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

Xuejian Li, Qinglong Liu, Wangze Song, Nan Zheng

141

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Organic Chemistry

Cage Alkyl Carbenes Provide Experimental Evidence for Isotope-Controlled Selectivity

Akkad Danho, Bastian Bernhardt, Dennis Gerbig, Marija Alešković, Peter Richard Schreiner

136

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Organic Chemistry

Machine learning-driven optimisation of continuous flow photoredox amine synthesis

Perman Jorayev, Sebastian Soritz, Simon Sung, Mohammed Jeraal, Danilo Russo, Alexandre Barthelme, Frederic Toussaint, Matthew Gaunt, Alexei Lapkin

171

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Biological and Medicinal Chemistry

Lanthanide-dependent Methanotroph Thrives on Radioactive Promethium

Philippe de Bary, Robin Steudtner, Helena Singer, Björn Drobot, Andreas S. Klein, Cathleen Zeymer, Huub J.M. Op den Camp, Lena J. Daumann

104

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Theoretical and Computational Chemistry

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

Kerrin Janssen, Jonny Proppe

131

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Organometallic Chemistry

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

Lifang Wu, Rong Zhang, Xinran Wang, Wenyao Zeng, Lanhui Zhang, Yining Gao, Mengyang Li, Jiyong Liu, Lingbing Kong, Liliang Wang

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Theoretical and Computational Chemistry

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

Nicholas Corrente, Shivam Parashar, Raleigh Gough, Elizabeth Hinks, Peter Ravikovitch, Alexander Neimark

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Organic Chemistry

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

Woohyun Jo, Juliane K. Scholz, Hairong Lyu, Seung Hwan Cho, Guangbin Dong

758

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Theoretical and Computational Chemistry

Inconsistency of LLMs in Molecular Representations

Bing Yan, Angelica Chen, Kyunghyun Cho

198

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Biological and Medicinal Chemistry

KatG protein analysis: Misfolding and drug resistance

Daniel Ryan Fugaha, Juan Lorell, Dhannyo Putta, Dennis Lunnoto, Arli Aditya Parikesit

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Polymer Science

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

Haniyeh Malektaj, Aleksey D. Drozdov, Pavel Gurikov, Baldur Schroeter, Elham Fini, Jesper deClaville Christiansen

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Materials Chemistry

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

Victor Landgraf, Mengfu Tu, Zhu Cheng, Alexandros Vasileiadis, Marnix Wagemaker, Theodosios Famprikis

222

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Analytical Chemistry

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

Jake Weatherston, Michael Probert, Michael John Hall

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Polymer Science

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

Philipp Welscher, Ulrich Ziener, Alexander J. C. Kuehne

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Catalysis

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

Dreenan Shea, Victoria White, Mita Dasog

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Theoretical and Computational Chemistry

Solvation Thermodynamic Costs of forming Cognate Binding Site Formation

Yeonji Ji, Vjay Molino, Steven Ramsey, Tom Kurtzman

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Physical Chemistry

Breaking the trade-off between oil film thickness and viscous friction – n-alcohol-containing lubricants in high-pressure contacts

Thomas Reddyhoff, Wren Montgomery, Muhammad Suhaimee, Pushkar Deshpande, Yunhao Xia, Peng Wang, James Ewen

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Materials Science

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

Methun Kamruzzaman, Alexander Landera, Nalini Chulliyil Menon, Mark D. Allendorf, Kunal Poorey

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Catalysis

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

Sunao Nakanowatari, Keisuke Takahashi, Dam Hieu-Chi, Toshiaki Taniike

120

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Organometallic Chemistry

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

Nicola L. Bell, Marina Gladkikh, Cameron Fraser, Mostafa Elsayed, Richard Drummond-Turnbull

325

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Energy

Applying the Maxwell-Stefan Diffusion Framework to Multicomponent Battery Electrolytes

Conor Phelan, Jack Swallow, Robert Weatherup

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Catalysis

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

Plaifa Hongmanorom, Valentin Smeets, Aurélien Neraud, Ales Styskalik, Piyasan Praserthdam, Christophe Copéret, Damien Debecker

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Theoretical and Computational Chemistry

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

M. Hossein Khalilian, Gino DiLabio

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Chemical Engineering and Industrial Chemistry

Schedule Optimization for Chemical Library Synthesis

Qianxiang Ai, Fanwang Meng, Runzhong Wang, J. Cullen Klein, Alexander G. Godfrey, Connor W. Coley

476

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Inorganic Chemistry

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

Quan Phung, Ho Nam, Vic Austen, Takeshi Yanai, Abhik Ghosh

190

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Materials Chemistry

Collective Motion of Methylammonium Cations Affects Phase Transition and Self-Trapped Exciton Emission in MAPbI3 Films

Chia-Hsun Yeh, Wen-Yu Cheng, Tai-Che Chou, Yi-Chun Liu, Chia-Wei Chang, Yu-Sheng Chen, Chih-Hsing Wang, Shih-Chang Weng, Ian Sharp, Pi-Tai Chou, Chang-Ming Jiang

114

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Materials Science

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

Amelia Carolina Sparavigna

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Materials Science

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

Alexander E. Siemenn, Basita Das, Eunice Aissi, Fang Sheng, Lleyton Elliott, Blake Hudspeth, Marilyn Meyers, James Serdy, Tonio Buonassisi

312

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Physical Chemistry

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

Ty Santiago, Daniel Konstantinovsky, Matthew Tremblay, Ethan A. Perets, Sharon Hammes-Schiffer, Elsa C. Y. Yan

123

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Organic Chemistry

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

Baptiste Schelle, Jules Fargier, Clément Grisel, Laurie Askenatzis, Jean-François Gallard, Sandy Desrat, Jérome Bignon, Fanny Roussi, Stephanie Norsikian

357

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Inorganic Chemistry

Brilliantly red: the structure of carmine

Erik Svensson Grape, Tom Willhammar, A. Ken Inge

150

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Materials Chemistry

Altermagnetism: A Chemical Perspective

Shannon Fender, Oscar Gonzalez, Kwabena Bediako

375

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Theoretical and Computational Chemistry

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

Farzin Sohraby, Jing-Yao Guo, Ariane Nunes-Alves

134

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Polymer Science

Modeling swelling of pH-responsive microgels: Theory and simulations

Mariano E. Brito, Ellen Höpner, David Beyer, Christian Holm

233

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Organic Chemistry

Photolysis of bis(catecholato)silicates

Mauricio Bahena-Garcia, Victor Fadare, Ian Shire, Manvendra Singh, Samuel Figueroa-Lazu, Justin Douglas, Zarko Boskovic

290

Downloads

Catalysis

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

Fan Wu, Kai Huang, Zhihe Cen, Changwen Yan, Yuhe Kan, Xiaoyu Wu

276

Downloads

Catalysis

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

Yuanpeng Li, Yi Hou, Shengkai Luo, Songqing Hu

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Theoretical and Computational Chemistry

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

Timo Schulz, Simon Hédé, Christel Marian

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Organic Chemistry

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

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

Lori Gonnet, Cameron Lennox, Tristan Borchers, Mohammad Askari, Alexander Wahrhaftig-Lewis, Stefan Koenig, Karthik Nagapudi, Tomislav Friscic

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Analytical Chemistry

Presumptive Tests for Xylazine – A Computer Vision Approach

Hui Yun Chang, Kristin Donnachie, Timothy J.D. McCabe, Henry Barrington, Kristin Ceniccola-Campos, Felicity Carlysle-Davies, Marc Reid

291

Downloads

Theoretical and Computational Chemistry

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

Emanuele Penocchio, Geyao Gu, Alex Albaugh, Todd R. Gingrich

508

Downloads

Catalysis

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

Sapanbir Thind, Bobby Ryane, John Hayden, Ian Chagunda, Mathias Paul, Jackie Hayden, Scott McIndoe

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Catalysis

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

Guangjing Li, Shawn Chiu, Harry Morgan, Autumn Fuchs, Avital Isakov, Patricia Poths, Zisheng Zhang, Anastassia Alexandrova, Scott Anderson

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Materials Chemistry

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

Austin Peach, Nicolas Fabregue, Celia Erre, Thomas-Xavier Métro, David Gajan, Frédéric Mentink-Vigier, Faith Scott, Julien Trébosc, Florian Voron, Nicolas Patris, Christel Gervais, Danielle Laurencin

239

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Physical Chemistry

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

Nasir Amiri, Joseph Prisaznuk, Peter Huang, Paul Chiarot, Xin Yong

134

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Materials Chemistry

Unraveling the Myths and Mysteries of Photon Avalanching Nanoparticles

Artiom Skripka, Emory Chan

131

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Organic Chemistry

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

Haruki Azami, Yoshihiro Watanabe, Takahito Ouchi, Mika Watabe, Hiroki Kojima, Yui Hirano, Saki Owada, Toshiyuki Tokiwa, Mayuka Higo, Kenichi Nonaka, Toshiaki Teruya, Hideaki Hanaki, Akihiro Sugawara, Masato Iwatsuki

189

Downloads

Organometallic Chemistry

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

Luke Westawker, Bailey Bouley, Josh Vura-Weis, Liviu Mirica

152

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Biological and Medicinal Chemistry

Binding mechanism of adenylate kinase-specific monobodies

Ibuki Nakamura, Hiroshi Amesaka, Satoshi Nagao, Shigeru Negi, Shun-ichi Tanaka, Takashi Matsuo

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Catalysis

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

Qing Tang, Lipan Luo, Xia Zhou, Yuping Chen, Fang Sun, Likai Wang

135

Downloads

Biological and Medicinal Chemistry

Solvent channels and proton transfer pathways in peroxidase catalysis

Reynier Suardiaz, Hanna Kwon, Marc van der Kamp, Lola González-Sánchez, Peter Moody, Emma Raven, Adrian Mulholland

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Organic Chemistry

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

Yusuke Sasano, Haruki Shimabayashi, Shuhei Akutsu, Ryota Sasaki, Yoshiharu Iwabuchi

460

Downloads

Nanoscience

Assessing Depletion Attractions Between Colloidal Nanocrystals

Charles Kofi Ofosu, Tanner Wilcoxson, Tsung-Lun Lee, William Brackett, Jinny Choi, Thomas Truskett, Delia Milliron

173

Downloads

Catalysis

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

Ruijie Mi, Xuejing Yao, Youzhi Xu, Shunle Hu, Genping Huang, Xingwei Li

194

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Materials Chemistry

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

Yunsung Lim, Hyunsoo Park, Aron Walsh, Jihan Kim

551

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Catalysis

Enzyme Assisted Direct Air Capture of carbon dioxide

Agnese Zaghini, Silke Badino, Stefanie Neun, Peter Westh

114

Downloads

Physical Chemistry

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

Arthur Enoch Lee, Patrick Thomas, Courtney Kates, Terrance B. McMahon, W. Scott Hopkins

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Materials Chemistry

Breaking Supercapacitor Symmetry Enhances Electrochemical Carbon Dioxide Capture

Zhen Xu, Xinyu Liu, Grace Mapstone, Zeke Coady, Charles Seymour, Selina Wiesner, Svetlana Menkin, Alexander Forse

169

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Physical Chemistry

Using a heavy inert diffusion additive for superconformal atomic layer deposition

Arun Haridas Choolakkal, Pamburayi Mpofu, Pentti Niiranen, Jens Birch, Henrik Pedersen

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Catalysis

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

Vojtěch Dočekal, Ladislav Lóška, Adam Kurčina, Ivana Císařová, Jan Veselý

332

Downloads

Physical Chemistry

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

Max Hohenschutz, Jasmin Simons, Hannes Luhmann, Martin Dulle, Carlos Gonzalez Lopez

109

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Catalysis

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

Genevieve C Moss, Tobias Binninger, Ziba S.H.S Rajan, Bamato J Itota, Patricia J Kooyman, Darija Susac, Rhiyaad Mohamed

128

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Physical Chemistry

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

Milena Barp, Florian Kreuter, Qian-Rui Huang, Jiaye Jin, Franka. E. Ninov, Jer-Lai Kuo, Ralf Tonner-Zech, Knut R Asmis

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Theoretical and Computational Chemistry

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

Guangjun Yang, Louis Blechschmidt, Linda Zedler, Clara Zens, Kamil Witas, Sven Rau, Georgina E. Shillito, Benjamin Dietzek-Ivanšić, Stephan Kupfer

125

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Organic Chemistry

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

Yevhen Zaika, Bohdan Vashchenko, Bohdan Sosunovych, Andrii Khutorianskyi, Pavlo Yasman, Volodymyr Ogurok, Volodymyr Brovarets, Oleksandr Grygorenko

305

Downloads

Catalysis

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

Darakshan Parveen, Sneha Mittal, Radhika Shrivas, Biswarup Pathak, Dipak Kumar Roy

107

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Catalysis

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

Amal Tolba, Ahmed M. El-Zohry, Jafar Iqbal Khan, Eva Svobodová, Josef Chudoba, Jiří Klíma, Karol Lušpai, Jiří Šturala, Radek Cibulka

260

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Earth, Space, and Environmental Chemistry

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

Maarten van Herpen, Luisa Pennacchio, Chloe Brashear, Marie Kathrine Mikkelsen, Alfonzo Saiz-Lopez, Thomas Rockmann, Matthew Johnson

147

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Organic Chemistry

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

Jie An, Jiaman Hou, Minlong Wang, Xinshu Qin, Chao Wang, Lingxia Chen, Ruoqing Peng, Lin Li, Xiaohe Zhang

211

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Organic Chemistry

Dearomative Skeletal Editing of Benzenoids via Diradical

Qing-An Chen, Xiang-Xin Zhang, Shan-Tong Xu, Xue-Ting Li, Ting-Ting Song, Ding-Wei Ji

688

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Biological and Medicinal Chemistry

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

Eduardo Flores, Nirbhik Acharya, Carlos Castaneda, Shahar Sukenik

236

Downloads

Theoretical and Computational Chemistry

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

Evangelia Notari, Christopher Wood, Julien Michel

121

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Inorganic Chemistry

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

Matthew Stevens, Yu Liu, Rebecca Hawker, Luis Lezama, Daniel Reta, Fabrizio Ortu

126

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Polymer Science

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

Frances Dawson, Maciej Kopeć

243

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Materials Science

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

Hui Fang, Zhenyao Fang, Anupma Thakur, Vahid Rad, Nithin Chandran B S, Paweł Michałowski, Masoud Soroush, Babak Anasori, Andrew M. Rappe, Zahra Fakhraai

488

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Materials Chemistry

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

Annabel Basford, Aaron Hero Bernardino, Paula Teeuwen, Benjamin Egleston, Joshua Humphreys, Kim Jelfs, Jonathan Nitschke, Imogen Riddell, Rebecca Greenaway

517

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Energy

Towards Self-Driving Labs for Better Batteries: Accelerating Electrolyte Discovery with Automation and Bayesian Optimization

Jackie T. Yik, Carl Hvarfner, Jens Sjölund, Erik J. Berg, Leiting Zhang

203

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Biological and Medicinal Chemistry

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

Aarsh Shah, Heer Patel, Arjun Kanjarpane, Michael Summers, Jan Marchant

107

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Chemical Engineering and Industrial Chemistry

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

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

179

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Chemical Engineering and Industrial Chemistry

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

Yen-Hsiang Lin, Hsin-Hao Liang, Shiang-Tai Lin, Yi-Pei Li

489

Downloads

Theoretical and Computational Chemistry

Enhancing Activation Energy Predictions under Data Constraints Using Graph Neural Networks

Han-Chung Chang, Ming-Hsuan Tsai, Yi-Pei Li

188

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Materials Chemistry

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

Carlos V. M. Inocêncio, Almudena Torres-Pardo, David Montero, Lucien Roach, Pierre-Olivier Autran, Capucine Sassoye, Cyril Aymonier, Aurea Varela, Marina Parras, Christel Laberty-Robert, David Portehault

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Theoretical and Computational Chemistry

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

Dhiman Ray, Valerio Rizzi

334

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Energy

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

Thomas Chan, Calton J. Kong, Grace A. Rome, Darci Collins, Alex J. King, Rajiv Ramanujam Prabhakar, Sarah A. Collins, Michelle S. Young, Mickey J. Wilson, Myles A. Steiner, Adele C. Tamboli, Emily L. Warren, Clifford P. Kubiak, Joel W. Ager, Ann L. Greenaway

201

Downloads

Materials Chemistry

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

Shiyu Zhang, Weikang Zhang, Ashok Yadav, Mohd Ansari, Jonathan Cromer, Jorge Barroso, Gavin McCarver, Wei Zhou, Sourav Saha

128

Downloads

Biological and Medicinal Chemistry

Copper(II) cyclopeptides with ROS-mediated high cytotoxicity

Sonia Boga, David Bouzada, Roi Lopez-Blanco, Iria Salvadó, José Brea, María Isabel Loza, Silvia Mena, Gonzalo Guirado, Alice Santoro, Peter Faller, M. Eugenio Vázquez, Miguel Vázquez López

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Theoretical and Computational Chemistry

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

Meghan Osato, Hannah Baumann, Jennifer Huang, Irfan Alibay, David Mobley

157

Downloads

Biological and Medicinal Chemistry

NMR characterization of the diastereomeric composition of a model therapeutic oligonucleotide

Bartomeu Mir, Margarida Gairí, M. Teresa González, Ariadna Vila-Planas, Maksim Mayzel, Miquel Pons, Martial Piotto, Montserrat Terrazas

118

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Biological and Medicinal Chemistry

Building RNA Concentration Fields

Dong-Woo Kim, Moshe Rubanov, Alison Grinthal, Pepijn Moerman, Rebecca Schulman

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Organic Chemistry

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

Hannah Ross, Yihui Yu, Liselle Atkin, Daniel Priebbenow

389

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Chemical Engineering and Industrial Chemistry

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

Ngoc Nguyen, Mirza Galib, Anh Nguyen, Praveen Linga

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Theoretical and Computational Chemistry

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

Paul Katzberger, Lea M. Hauswirth, Antonia S. Kuhn, Gregory A. Landrum, Sereina Riniker

140

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Materials Science

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

Benjamin Parks, Lichang Wang

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Theoretical and Computational Chemistry

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

Javier E. Alfonso-Ramos, Carlo Adamo, Éric Brémond, Thijs Stuyver

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Biological and Medicinal Chemistry

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

Shourabh Rav, Shiv Shankar Gupta, Sarthi -, Storm Hassell-Hart, John Spencer, Upendra Sharma

194

Downloads

Theoretical and Computational Chemistry

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

Peter Schürger, Lea Ibele, David Lauvergnat, Federica Agostini

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Physical Chemistry

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

Rafał Zbonikowski, Asghar Aryanfar, Ali Tayyar, Michalina Iwan, Martin Presselt, Jan Paczesny

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Inorganic Chemistry

Abundant Metal-based Sensitization in DSSCs

EDOARDO MARCHINI, VALENTIN DIEZ-CABANES, MARIACHIARA PASTORE, STEFANO CARAMORI, PHILIPPE C. GROS

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Biological and Medicinal Chemistry

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

Yuuhei Yamano, Kazumitsu Onizuka, Okan Altan, Madoka Sasaki, Ahmed Mostafa Abdelhady, Fumi Nagatsugi

138

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Energy

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

Damian T. Agi, Hani A.E. Hawa, Alexander W. Dowling, Kyle Hawley

306

Downloads

Materials Science

CoRE MOF DB: a curated experimental metal-organic framework database with machine-learned properties for integrated material-process screening

Guobin Zhao, Logan Brabson, Saumil Chheda, Ju Huang, Haewon Kim, Kunhuan Liu, Kenji Mochida, Thang Pham, Prerna Prerna, Gianmarco Terrones, Sunghyun Yoon, Lionel Zoubritzky, François-Xavier Coudert, Maciej Haranczyk, Heather Kulik, Mohamad Moosavi, David Sholl, Ilja Siepmann, Randall Snurr, Yongchul Chung

581

Downloads

Theoretical and Computational Chemistry

Stereochemistry-aware string-based molecular generation

Gary Tom, Edwin Yu, Naruki Yoshikawa, Kjell Jorner, Alán Aspuru-Guzik

350

Downloads

Catalysis

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

Manik Sharma, Yue Li, Lorenzo Layug, Katherine M. Davis, Kyle F. Biegasiewicz

528

Downloads

Analytical Chemistry

Heavily Polluted Tijuana River Drives Regional Air Quality Crisis

Benjamin Rico, Kelley Barsanti, William Porter, Paula Stigler Granados, Kimberly Prather

163

Downloads

Organic Chemistry

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

Aline Nunes De Souza, Nagaraju Sakkani, Daryl Guthrie, Rajkumar Sahani, John Saathoff, Sam Hochstetler, Justina Burns, Saeed Ahmad, George Laidlaw, B. Frank Gupton, Douglas Klumpp, limei jin

210

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Organic Chemistry

Microcrystal electron diffraction-guided discovery of fungal metabolites

David Delgadillo, Lin Wu, Caroline Wang, Yalong Zhang, Jessica Burch, Kunal Jha, Lygia Silva de Moraes, Gerald Bills, Benjamin Tu, Yi Tang, Hosea Nelson

263

Downloads

Theoretical and Computational Chemistry

Are formic and acetic acid covered TiO2 surfaces hydrophobic?

Abhinav S. Raman, Annabella Selloni

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Materials Science

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

Raashiq Ishraaq, Siddhartha Das

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Chemical Engineering and Industrial Chemistry

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

Maite Martinez, Pedro Nakasu, Susiana Melanie, Talia Shmool, Jason Hallett

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Organometallic Chemistry

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

Ivo Lindenmaier, Anna Harzer, Markus Ströbele, Ivana Fleischer

181

Downloads

Chemical Engineering and Industrial Chemistry

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

Pedro Nakasu, Vinícius Piccoli, Antonio Ovejero-Pérez, Priyanka Kumar, Amir Al-Ghatta, Susiana Melanie, Cariny Polesca, Leandro Martínez, Jason Hallett

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Chemical Engineering and Industrial Chemistry

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

Alexander Shearer, Yukio Cho, Miso Kim, Andreas Werbrouck, Tzu-Ling Liu, Chris Takacs, Bonggeun Shong, Stacey F Bent

121

Downloads

Theoretical and Computational Chemistry

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

Dávid P. Jelenfi, Attila Tajti, Péter G. Szalay

153

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Materials Science

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

Francesco Buonocore, Sara Marchio, Simone Giusepponi, Massimo Celino

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Biological and Medicinal Chemistry

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

Harrison Lawson, Huy Nguyen, Keng Lee, Nattarat Wongsuwan, Ayesha Tupe, Mariah Arral, Anne Behre, Mengrou Lu, Adam Feinberg, Kathryn Whitehead, Si-Yang Zheng

698

Downloads

Biological and Medicinal Chemistry

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

Anastasia Orlova, Alena Soboleva, Elena Tsvetkova, Svetlana Silinskaia, Yana Esaulkova, Tatiana Veklich, Vladimir Zarubaev, Ksenia Fedoseeva, Ilya Akberdin, Semyon Kolmykov, Vera Kostikova, Andrej Frolov

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Physical Chemistry

The simulation of the femtosecond transient absorption pump-probe spectroscopy under the framework of on-the-fly symmetrical quasi-classical/Meyer-Miller dynamics

Zhaofa Li, Jiawei Peng, Yifei Zhu, Chao Xu, Maxim F. Gelin, Feng Long Gu, Zhenggang Lan

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Polymer Science

Dual-Wavelength Vat Photopolymerization with Dissolvable, Recyclable Support Structures

Nicholas S. Diaco, Carl J. Thrasher, Max M. Hughes, Kevin A. Zhou, Michael N. Durso, Saechow Yap, Robert J. Macfarlane, A. John Hart

209

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Organic Chemistry

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

Zhijie Zhang, Yue Zhang, Xinyu Xie, Hua-Wei Liu, Tianshuai Zhu, Jing-Jing Zhang, Meng-Yang Hu, zhen chen

269

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Organic Chemistry

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

Clementine MAYET, Jerome BIGNON, JEAN-FRANCOIS BETZER

117

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Theoretical and Computational Chemistry

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

Jingbo Xu, Jiaojiao Wang, Xiaohui Chen, Wenwen Zhao, Xiufen Yan, Zeyu Liu, Tian Lu, Aihua Yuan

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Materials Science

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

Detlef-M. Smilgies, Ruipeng Li

949

Downloads

Catalysis

Electrochemical Dissolution: Paths in High-Entropy Alloy Composition Space

Mads K. Plenge, Jack K. Pedersen, Luis A. Cipriano, Jan Rossmeisl

132

Downloads

Materials Chemistry

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

Tao Liu, Qu Hang, Sam D. Harding, Isaiah Borne, Linjiang Chen, John W. Ward, Simon C. Weston, Andrew I. Cooper

183

Downloads

Materials Science

AlchemBERT: Exploring Lightweight Language Models for Materials Informatics

Xiaotong Liu, Xingchen Liu, Xiaodong Wen

112

Downloads

Materials Chemistry

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

zhiliang li, lukun li

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Physical Chemistry

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

Adem Levent Demirel, Elda Beruhil Bahar Adatoz

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Biological and Medicinal Chemistry

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

Mamiko Nakadate, Ryosuke Kojima, Naoki Seike, Ryo Tachibana, Kyohhei Fujita, Mako Kamiya, Andreas Plückthun, Yasuteru Urano

124

Downloads

Polymer Science

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

Yifan Li, Bang An, Lixing Sun, Tingting Sun

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Organic Chemistry

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

Serhii Shuvakin, Sergiy Ivonin, Vyacheslav Pendyukh, Olexandr Pashenko, Svitlana Shishkina, Andriy Kozytskiy, Alexander Rozhenko, Uwe Manthe, Tobias Spengler, Dmytro Volochnyuk, Serhiy Ryabukhin

198

Downloads

Chemical Engineering and Industrial Chemistry

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

Ga-Yeong Kim, Hannah Molitor, Xinyi Zhang, Yalin Li, Brian Shoener, Stephanie Schramm, Eberhard Morgenroth, Spencer Snowling, Elaine Hartnett, Ian Bradley, Ameet Pinto, Jeremy Guest

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Theoretical and Computational Chemistry

Unconventional Nonlinear Hall Effects in Twisted Multilayer 2D Materials

Mahmut Okyay, Min Choi, Qiang Xu, Adrian Dieguez, Mauro Del Ben, Khaled Ibrahim, Bryan Wong

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Materials Chemistry

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

Abhishek Kumar Gupta, David Cordes, Alexandra Slawin, Stuart Warriner, Ifor Samuel, Eli Zysman-Colman

371

Downloads

Theoretical and Computational Chemistry

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

Fluorescence from pentacyanopropenide aggregates in melamine

Hanen Mechi, Arthur Mantel, Vipin Mishra, Yuto Urano, Ryo Kitaura, Hidetsugu Shiozawa

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Biological and Medicinal Chemistry

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

Sergio Roberto Molina Ramirez, Nafiseh Samiseresht, Mateo A. Martinez-Roque, Ferdinando Catania, Kevin Graef, Martin Rabe, Andreas Offenhäuser, Dirk Mayer, Gabriela Figueroa Miranda

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Theoretical and Computational Chemistry

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

Yingfeng Zhang, Jin Xiao, Shunyu Wang, Tong Zhu, John Z.H. Zhang

170

Downloads

Biological and Medicinal Chemistry

Persistent Topological Laplacians -- a Survey

Xiaoqi Wei, Guo-Wei Wei

185

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Analytical Chemistry

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

Liang Guo, Tianjiao Mao, Liang Lu, Yipi Xiao, Fanrong Ai, Jiani Wang, Jing Yao, Xiluan Yan, Huan Li

223

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Biological and Medicinal Chemistry

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

Anastasia Orlova, Alena Soboleva, Anastasiia Whaley, Andrei Whaley, Daria Meshalkina, Stepan Gambaryan, Sergey Smirnov, Margarita Shamatova, Yuliya Korolkova, Sergey Kozlov, Eugene Rogozhin, Toni Ditfe, Stanislav Sukhikh, Olga Babich, Andrej Frolov

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Physical Chemistry

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

Subhasis Mandal, Rinjini Saha, Tapas Chakraborty

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Biological and Medicinal Chemistry

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

Maxim Krasilnikov, Roman Mazur, Stepan Chumakov, Vladislav Denisov, Efim Goldenderg, Nikolaenko Yan, Evgeny Bersenev, Timofei Nikitin, Polina Orinicheva, Vladimir Brylev, Evgeny Gulyak, Vladimir Korshun, Vera Alferova, Daniil Gvozdev, Alexey Ustinov

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Organic Chemistry

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

Alexandra Jorea, Roberto Chessa, Davide Ravelli

289

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Catalysis

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

Jadab Majhi, Satyajit Roy, Anwita Chattopadhyay, Rudi Fasan

462

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Analytical Chemistry

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

Ayushi Chauhan, Bhushan Toley

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Biological and Medicinal Chemistry

A Carnitine-based BODIPY Photosensitizer

Larissa Maierhofer, Ruth Prieto-Montero, Tamara Cubiella, Aitor Diaz-Andres, David Casanova, Virginia Martinez-Martinez, Maria D. Chiara, Enrique A. Mann, Jose Luis Chiara

107

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Materials Chemistry

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

Viktoriia Baibakova, Kevin Cruse, Michael Taylor, Carolin Sutter-Fella, Gerbrand Ceder, Anubhav Jain, Samuel Blau

404

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Organometallic Chemistry

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

Elliot Silk, Alexander Shtukenberg, Tianning Diao

231

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Nanoscience

Automated Structure Analysis of Small Angle Scattering Data via Machine Learning

Graham Roberts, Mu-Ping Nieh, Anson Ma, Qian Yang

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Physical Chemistry

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

Luisa Pennacchio, Maarten van Herpen, Daphne Meidan, Alfonso Saiz-Lopez, Matthew S. Johnson

334

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Agriculture and Food Chemistry

A Chemical Language Model for Molecular Taste Prediction

Yoel Zimmermann, Leif Sieben, Henrik Seng, Philipp Pestlin, Franz Görlich

416

Downloads

Organic Chemistry

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

Morgan Regnier, Clara Vega, Dimitris Ioannou, Zhenyu Zhang, Timothy Noel

741

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Physical Chemistry

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

Jay Shukla, Xiaohui Qu, Zubin Darbari, Marija Iloska, Jorge Anibal Boscoboinik, Qin Wu

113

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Theoretical and Computational Chemistry

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

Siyu Gao, Xingyu Liu, Yiqun Luo, Xiaopeng Wang, Kaiji Zhao, Vincent Chang, Bohdan Schatschneider, Noa Marom

139

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Materials Science

Molecular Simulation Study of Elasticity of Fluid-Saturated Zeolites

Santiago Flores Roman, Alina Emelianova, Gennady Gor

103

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Materials Science

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

Hidetsugu Shiozawa, Shiraz Ahmed Siddiqui, Alexander Prado-Roller, Michael Eisterer

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Theoretical and Computational Chemistry

Testing a heterogeneous polarizable continuum model against exact Poisson boundary conditions

Paige Bowling, Montgomery Gray, Suranjan Paul, John Herbert

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Theoretical and Computational Chemistry

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

Qianrong Guo, Saiveth Hernandez, Pedro Ballester

116

Downloads

Earth, Space, and Environmental Chemistry

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

Arthur Santos, Winrose Mollel, Jerry Duggan, Anna Hodshire, Prajay Vora, Daniel Zimmerle

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Materials Science

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

Trupti Mohanty, Maitrey Mehta, Hasan M. Sayeed, Vivek Srikumar, Taylor D. Sparks

462

Downloads

Catalysis

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

Mayank Tanwar, Yu Kawamata, Phil S. Baran, Matthew Neurock

592

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Analytical Chemistry

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

Iliana Levesque, Kristine Parson, Sarah Fantin, Brandon Ruotolo

149

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Theoretical and Computational Chemistry

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

Yasmine Benabed, Diana Dahliah, Mickaël Dollé, Geoffroy Hautier

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Analytical Chemistry

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

Cailum M. K. Stienstra, Teun van Wieringen, Liam Hebert, Patrick Thomas, Kas J. Houthuijs, Giel Berden, Jos Oomens, Jonathan Martens, W. Scott Hopkins

141

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Organic Chemistry

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

Zoi Melissari, Brendan Twamley, Lígia C. Gomes-da-Silva, John E. O'Brien, Fábio A. Schaberle, Christopher J. Kingsbury, René M. Williams, Mathias O. Senge

193

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Energy

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

Mingfeng Xu, Giovanni Gammaitoni, Michael Häfner, Eduardo Villalobos-Portillo, Carlo Marini, Matteo Bianchini

167

Downloads

Materials Science

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

Mansu Kim, Jian Liu, Jonghwan Park, Sohui Kim, Kunmo Koo, Vinayak P. Dravid, Dongmok Whang, Joseph T. Hupp

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Organic Chemistry

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

Rin Seki, Haruka Kido, Kana Ko, Kaoru Imoto, Hiroki Miura, Tetsuya Shishido, Yoshiaki Nakao

285

Downloads

Catalysis

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

Matthew Laprade, Katherine Robertson, Jason Clyburne, Christopher Kozak

140

Downloads

Organometallic Chemistry

Catalyst-Free Depolymerization of Aromatic and Aliphatic Polyesters Using Me3SiI

Jean-Claude BERTHET, Thibault CANTAT, Marie KOBLYLARSKI, Xin LIU

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Biological and Medicinal Chemistry

Novel Tet3 enzymes for next generation epigenetic sequencing

Özge Simsir, Tobias Walter, Hanife Sahin, Thomas Carell, Sabine Schneider

113

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Biological and Medicinal Chemistry

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

Olga Krasnovskaya, Daniil Spector, Vladislav Bykusov, Yulia Isaeva, Roman Akasov, Anastasia Zharova, Igor Rodin, Mikhail Vokuev, Vita Nikitina, Alexander Martynov, Elena Beloglazkina

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Organometallic Chemistry

Ruthenocenoporphyrinoids - π-Conjugation Transmitted Across 1,3-Substituted Ruthenocene

Anna Berlicka, Aleksandra Walczak, Michał Białek, Katarzyna Ślepokura, Piotr Chmielewski, Lechosław Latos-Grażyński

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Theoretical and Computational Chemistry

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

Abylay Katbashev, Marcel Stahn, Thomas Rose, Vahideh Alizadeh, Marvin Friede, Christoph Plett, Pit Steinbach, Sebastian Ehlert

142

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Organic Chemistry

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

Viacheslav Lysenko, Anton Portiankin, Oleh Shyshlyk, Timur Savchenko, Kostiantyn Nazarenko, Alexander Kostyuk, Oleksandr Golovchenko, Volodymyr Brovarets, Oleksandr Grygorenko

336

Downloads

Biological and Medicinal Chemistry

Assembling Branched and Macrocyclic Peptides on Proteins

Sven Ullrich, Santhanalaxmi Kumaresan, Marina Rahman, Bishvanwesha Panda, Richard Morewood, Christoph Nitsche

162

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Theoretical and Computational Chemistry

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

Konstantin Odintsov, Tatiana Domratcheva

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Organic Chemistry

Halogen Bond-catalyzed Pictet-Spengler Reaction

Mattis Damrath, Alessandra Döring, Boris Johannes Nachtsheim

346

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Organometallic Chemistry

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

Taichi Mitsumoto, Yoshiaki Nishibayashi

116

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Polymer Science

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

Yukako Yoshinaga, Ryo Nishimaru, Michinori Suginome

265

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Organic Chemistry

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

Ajay Bansode, Lifeng Yin, Ning Deng, Mahmoud Afrasi, Yiyi Zhu, Marvin Parasram

1,220

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Organic Chemistry

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

Joshua Paolillo, Mahmoud Saleh, Ethan Junk, Marvin Parasram

1,735

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Polymer Science

Vulcanization accelerators and silica coupling agents in polyisoprene melts

Nikolaos Patsalidis, George Papakonstantopoulos, Jan Domurath, Patrycja Polinska, Craig Burkhart, Vagelis Harmandaris, Manolis Doxastakis

516

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Theoretical and Computational Chemistry

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

Laura Shub, Magdalena Korczynska, Duncan F. Muir, Fang-Yu Lin, Alan M. Mathiowetz, Michael J. Keiser

169

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Materials Science

Peptide Crystal Hydrates with Context-Adaptive Topology

Vignesh Athiyarath, Elma Naranjo, Dhwanit Dave, Osman Goni Ridwan, Danilo A. Arturo Rodriguez, Qiang Zhu, Marta Monti, Gonzalo Díaz Mirón, Debarshi Banerjee, Ali Hassanali, Michelle C. Neary, Sheng Zhang, Rein V. Ulijn, Xi Chen

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Analytical Chemistry

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

Roshan Kumar Singh, Seema Prajapati, Indra Mohan Nigam, Ran Zhao, Tarun Gupta

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Earth, Space, and Environmental Chemistry

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

Darshi Hewa Tharika Edirappulige, Lan Cheng, Pedro Castro, Theodore Dibble

143

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Theoretical and Computational Chemistry

Tensor Train Optimization for Conformational Sampling of Organic Molecules

Christopher Zurek, Ruslan A. Mallaev, Alexander Paul, Nils van Staalduinen, Philipp Pracht, Roman Ellerbrock, Christoph Bannwarth

749

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Biological and Medicinal Chemistry

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

Piotr Wlaź, Paul J. Fitzgerald, Paweł Żmudzki, Katarzyna Socala

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Biological and Medicinal Chemistry

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

Ninian Blackburn, Evan Welch, Katherine Rush, Karsten Eastman, Vahe Bandarian

102

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Inorganic Chemistry

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

THERESE ALBERT, NATASHA PENCE, FANGFANG ZHONG, EKATERINA PLETNEVA, PIERRE MOENNE-LOCCOZ

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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

212

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Biological and Medicinal Chemistry

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

Asuka Orr, Agbo-oma Uwakweh, Xun Li, Ahmad Karanji, Stephen Hoag, Daniel Deredge, Alexander MacKerell

103

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Analytical Chemistry

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

Syuan-Ting Kuo, Zhenyu Xi, Yan Sheng, Shiqing Xu, Wenshe Liu, David. H. Russell, Xin Yan

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Catalysis

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

Laura Laverdure, Nisha Mammen, Hannu Häkkinen, Karoliina Honkala

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Catalysis

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

Roman Fanta, Michal Bajdich

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Organic Chemistry

Catalytic Phosphorylation of Tyrosine via a Radical Arbuzov Reaction

Benjamin Shennan, Tomoyuki Fukuta, Mina Yamane, Takeshi Koyama, Harunobu Mitsunuma, Motomu Kanai

404

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Organic Chemistry

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

Youshao Tu, Xiangfeng Lin, Chaoshen Zhang, Jianwei Sun

234

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Catalysis

Balancing Reactant Adsorption for Ultra-Stable Electrocatalytic Methanol Oxidation Reaction

Yang Liu, Ruyan Wu, Yongzhen Jin, Jiaye Dong, Hongju Li, Jianhui Wang

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Theoretical and Computational Chemistry

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

Andrea Tagliabue, Massimo Mella

354

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Organic Chemistry

Can Azomethine Ylides be Considered as Frustrated Lewis Pairs?

Sudip Baguli, Subham Sarkar, Dibyendu Mallick, Debabrata Mukherjee

222

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Organic Chemistry

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

Xiangyu Liu, Zenghui Ye, Jici Liu, Yanqi Wu, Fengzhi Zhang

284

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Catalysis

Iridium Catalyzed Enantioselective C3 Allenylation of Pyridines

Pankaj Roy, Pratibha Mahto, Santanu Mukherjee

530

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Theoretical and Computational Chemistry

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

María Menéndez-Herrero, Evelio Francisco, Angel Martín Pendás

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Theoretical and Computational Chemistry

Data-driven site occupancy statistics in cubic Prussian Blue

Sebastian Baumgart, Axel Groß, Mohsen Sotoudeh

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Energy

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

Mennatalla Elmanzalawy, Maciej Tobis, Wan-Yu Tsai, Simon Fleischmann

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Materials Chemistry

Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models

Seongmin Kim, Joshua Schrier, Yousung Jung

536

Downloads

Catalysis

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

Luis I. Gutierrez-Rus, Eva Vos, David Pantoja-Uceda, Gyula Hoffka, Jose Gutierrez-Cardenas, Mariano Ortega-Muñoz, Valeria A. Risso, Maria Angeles Jimenez, Shina Caroline Lynn Kamerlin, Jose M. Sanchez Ruiz

507

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Theoretical and Computational Chemistry

MoleCol.py: A Framework to Simulate Molecular Collisions

Ömer Özyıldırım

224

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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

7,548

Downloads

Polymer Science

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

Wendi Xie, Junwen Deng, Yalu Cai, Yanle Wang, Shuning He, Yunhao Bai, Jinsheng Xiao, Xuanshu Zhong, Junyao Jiang, Huiliang Wang

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Catalysis

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

Xinyue Tan, Yizhou Yang, Zhen Hua Li, Huadong Wang

146

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Chemical Engineering and Industrial Chemistry

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

Colette Schissel, Erin Tullos, David Allen

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Organic Chemistry

Harnessing Tethered Nitreniums for Diastereoselective Amino-Sulfonoxylation of Alkenes

Shyam Sathyamoorthi, Appasaheb Nirpal, Dnyaneshwar Gorve, Steven Kelley

338

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Physical Chemistry

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

Zifan Ma, Laura McCaslin, Joseph Fournier

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Organic Chemistry

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

Alexandre Pierret, Kevin Magra, Hugo Lopez, Thomas Kauffmann, Clément Denhez, Ibrahim Abdellah, Christophe Werlé, Alexandre Vasseur

152

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Biological and Medicinal Chemistry

Open-source and FAIR Research Software for Proteomics

Yasset Perez-Riverol, Wout Bittremieux, William S. Noble, Lennart Martens, Aivett Bilbao, Michael R. Lazear, Bjorn Grüning, Daniel S. Katz, Michael J. MacCoss, Chengxin Dai, Jimmy K. Eng, Robbin Bouwmeester, Michael Robert Shortreed, Enrique Audain, Timo Sachsenberg, Jeroen Van Goey, Georg Wallmann, Bo Wen, Lukas Käll, William E. Fondrie

439

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Catalysis

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

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

Olga Vassilyeva, Oksana Nesterova, Alina Bieńko, Urszula Komarnicka, Elena Buvaylo, Svitlana Vasylieva, Brian Skelton, Dmytro Nesterov

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Theoretical and Computational Chemistry

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

Shreya Sinha, Alec M. Wodtke, Peter Saalfrank

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Inorganic Chemistry

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

Simeon Ponou, Daniel Grüner, Holger Kleinke, Anja-Verena Mudring

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Theoretical and Computational Chemistry

Robust Automated Truncation Point Selection for Molecular Simulations

Finlay Clark, Daniel Cole, Julien Michel

324

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Physical Chemistry

Understanding the Nitrogen Reduction Reaction Mechanism on CuFeO2 Photocathodes

Julian Beßner, Timo Jacob

101

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Catalysis

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

Dionysis Panagopoulos, Armin Asghari Alamdari, Jonathan Quinson

168

Downloads

Catalysis

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

Alisa Ranscht, Albert Solé-Daura, Thomas C. Robinson, Ashta C. Ghosh, Youven Benseghir, Mohammed H. Alkhurisi, Cindy-Ly Tavera-Méndez, Pauline Bredy, Elsje Alessandra Quadrelli, Anne Lesage, Jérôme Canivet, Caroline Mellot-Draznieks, Florian M. Wisser

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Chemical Engineering and Industrial Chemistry

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

Yongqi Pan, Qinfan Xiao, Fangyu Zhao, Zhenhao Li, Jianyang Liu, Shafqat Ullah, Kang Hui Lim, Tianyi Huang, Zhiyuan Yu, Claudia Li, Dingyan Zhang, Qiangqiang Xue, Qiang Chen, Sibudjing Kawi, Yujun Wang, Guangsheng Luo

175

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Materials Chemistry

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

Sphingomyelin Slows Interfacial Hydrogen-bonding Dynamics in Lipid Membranes

Cong Xu, James Fitzgerald III, Edward Lyman, Carlos Baiz

112

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Biological and Medicinal Chemistry

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

Silas Wurnig, Maria Hanl, Thomas Geiger, Shiyang Zhai, Ina Dressel, Dominika Pieńkowska, Radosław Nowak, Finn Kristian Hansen

268

Downloads

Materials Science

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

Mohammad Zaki, Carsten Prinz, Bastian Ruehle

129

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Energy

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

Anouk W.N. de Leeuw den Bouter, Luca M.P. Meijer, Larissa Brito, Adeline Miquelot, Pierre Olivier, John van der Schaaf

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Organic Chemistry

Advances in sulfur–fluoride exchange for chemical biology

Tobias N. Hansen, Marcos San Segundo, Annika M. Mergel, Christian Adam Olsen

205

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Catalysis

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

Kamela Myrtollari, Andrea M. Chánique, Daniel Kracher, Daniela P. Herrera, Joaquín Gutierrez Benavente, Andreas Schüller, Robert Kourist

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Nanoscience

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

Charlène Brissaud, Wajdi Chaâbani, Jesus Giraldez-Martinez, Meyssa Mockbel, Eva Yazmin Santiago, Jaime Gabriel Trazo, Stéphanie Lau-Truong, Gaëlle Blond, Marco Faustini, Cyrille Hamon, Lucas V. Besteiro, Jean-Yves Piquemal, Miguel Comesana-Hermo

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Catalysis

Recycling of Polyolefins Using Recycled PVC under Sunlight

Heng Liu, Ding-Wei Ji, Su-Yang Xu, Zhi-Hui Wang, Shi-Yu Guo, Qing-An Chen

157

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Biological and Medicinal Chemistry

Discovery of de novo Macrocycle Inhibitors of Histone Deacetylase 11

Daniela Danková, Alexander Nielsen, Anna Zarda, Tobias Hansen, Marie Hesse, Michaela Benová, Athanasios Tsiris, Christian R. O. Bartling, Edward J. Will, Kristian Strømgaard, Carlos Moreno-Yruela, Christian Heinis, Christian Adam Olsen

331

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Organic Chemistry

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

Bincy Chindan, Anagha Syam, Thayalan Rajeshkumar, Laurent Maron, Ramesh Rasappan

349

Downloads

Biological and Medicinal Chemistry

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

Zhen Zhang, Chunrong Li, Nina Hawkins, Ramesh Mudududdla, Yiming Nie, Peng-Kai Liu, Penghsuan Huang, Natalia Del Rio, Hao Chang, Matthew Brown, Lingjun Li, Weiping Tang

165

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Materials Science

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

Daigo Miyajima, Dan He, Barun Dhara, Cheng Zhang, Atsuko Nihonyanagi, Hiroyuki Inuzuka, Eiju Hara, Shunsuke Sato, Kiyohiro Adachi, Daisuke Hashizume, Go Watanabe, Kou Okuro

125

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Organic Chemistry

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

Bengt Herbert Gless, Sabrina Schmied, Christian Adam Olsen

422

Downloads

Catalysis

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

Laura Grose, Yi Zhang, Samuel Oultram, Ryan Schwamm, Sam de Visser, Darren Willcox

174

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Theoretical and Computational Chemistry

Martini 3 coarse-grained models for carbon nanomaterials

Roshan Shrestha, Riccardo Alessandri, Martin Vögele, Paulo Souza, Siewert-Jan Marrink, Luca Monticelli

280

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Inorganic Chemistry

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

Vladimir Nalbandyan, Igor Shukaev, Maria Evstigneeva, Alexander Vasiliev, Tatyana Vasilchikova

127

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Materials Science

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

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

756

Downloads

Theoretical and Computational Chemistry

Optical Properties of Phenylthiolate Capped CdS Nanoparticles

Eimear Madden, Martiijn Zwijnenburg

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Inorganic Chemistry

Dinitroacetylene: Can it be Made?

Lara Harter, Martin Rahm, Guillaume Bélanger-Chabot

188

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Earth, Space, and Environmental Chemistry

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

Audrey Laberge-Carignan, Florence Mercier, Dominic Larivière, Raoul-Marie Couture

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Theoretical and Computational Chemistry

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

Martin Nováček, Jan Řezáč

751

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Materials Science

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

Alexander Hoffman, Mingrou Xie, Rafael Gómez-Bombarelli

274

Downloads

Theoretical and Computational Chemistry

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

Kirill Zinovjev, Carles Curutchet

175

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Theoretical and Computational Chemistry

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

Marc Domingo, Horacio Guzman, Matej Kanduc, JORDI FARAUDO

119

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Organic Chemistry

Rapid Functionalization of Polycarbonates and Polyurethanes via Organocatalyzed SNAr

Eddy Wei Ping Tan, Yi Yan Yang, James Hedrick, Nathaniel Park

206

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Catalysis

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

Virgil Andrei, Yu-Hsien Chiang, Motiar Rahaman, Miguel Anaya, Taeheon Kang, Edoardo Ruggeri, Samuel D. Stranks, Erwin Reisner

238

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Catalysis

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

Yu Xia, Weiyuan Chen, Priscila Vensaus, Yunchang Liang, Magalí Lingenfelder, Wenbo Ju

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Analytical Chemistry

Crystallization of Small Molecules in Lyotropic Liquid Crystals

Xinxiang Lei, Wen-Xuan Wang, Li-Wen Bai, Yong-Liang Shao, Xiao-Yang Han, Jun He, Jing Li

233

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Theoretical and Computational Chemistry

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

Oleg Gromov

127

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Agriculture and Food Chemistry

Factors Affecting Thermal Stability of Vegetable Oil

Sonia Randhawa, Tirtha Mukherjee

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Theoretical and Computational Chemistry

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

Jiseong Park, Seunghoon Lee

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Physical Chemistry

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

Meirong Zeng, Kevin Wilson

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Organic Chemistry

Pushing Carbon Nanohoops to Dark Green

Bing Yuan, Jinyi Wang, Xinyu Zhang, Jingwen Xu, Kang Wei, Jianlong Xia, Jun Liu, Pingwu Du

327

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Materials Chemistry

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

MOHAMED MAGDY HASSAN DESOKY

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Materials Chemistry

Aqueous self-assembly of cylindrical and tapered bottlebrush block copolymers

Clark Vu, Narjess Abu Amara, Mohammed Alaboalirat, Einat Nativ-Roth, Ran Zalk, Wellington Leite, Jan-Michael Carrillo, Ronit Bitton, John Matson

168

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Chemical Engineering and Industrial Chemistry

The fine chemical industry, 2000-2024

Rosaria Ciriminna, Cristina Della Pina, Rafael Luque, Mario Pagliaro

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Analytical Chemistry

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

Purnima Purnima, Prabhpreet Singh

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Biological and Medicinal Chemistry

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

Yildiz Tasdan, Gautham Balaji, Naureen Akhtar, Olga Ilyichova, Taylor Cunliffe, Begona Heras, Loic Le Strat, James Murray, Ben Capuano, Martin Scanlon, Bradley Doak

437

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Materials Science

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

NIZAR Ait Ben Lahcen

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Theoretical and Computational Chemistry

RADE: A Reduced Approach to Density-Functional Expansion

Yaoquan Tu, Aatto Laaksonen

185

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Catalysis

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

Ibrahim Ul Islam, Boxu Dong, 建陶(Jiantao) 宰(Zai), Xuefeng Qian

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Organic Chemistry

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

Satoru Kosaka, Kentaro Kurebayashi, Naoki Yamato, Hiroshi Tanaka, Naoki Haruta, Masanori Yamamoto

178

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Materials Chemistry

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

Thomas J. Hitchings, Helen M. Wickins, Lydia G. Burley, Silvia C. Capelli, Franz Demmel, Anthony E. Phillips, Paul Hodgkinson, Paul J. Saines

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Physical Chemistry

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

Maxim Sukharev, Joseph Subotnik, Abraham Nitzan

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Analytical Chemistry

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

Michael Cordes, Elyssia Gallagher

123

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Nanoscience

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

Ivan Vaskan, Veronika Dimitreva, Alexey Piryazev, Elena Subcheva, Nicolai Bovin, Alexander Tuzikov, Vladimir Oleinikov, Anton Zalygin

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Energy

Polyetherureas as aqueous binders for Li ion Batteries

Mei Tan, Garima Saini, Maximillian Stanzione, Ketan Pancholi, Harini Sampathkumar, Matthew Walker, Charlie Patterson, Massimo Vassalli, Aaron Naden, Oxana Magdysyuk, Robert Armstrong, Amit Kumar

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Analytical Chemistry

miRNA Detection on Printed Electrochemical Strips Empowered by Hybridization Chain Reaction

Ada Raucci, Assunta Anna Santillo, Luca Capelli, Antonio Giordano, Alessandro Bertucci, Stefano Cinti

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Biological and Medicinal Chemistry

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

Tanja Weil, Bingjie Gao, Charlotte Schäfers, Seah Ling Kuan

116

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Organic Chemistry

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

Tasuku Ito, Xiongjie Jin, Kyoko Nozaki

442

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Materials Science

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

Fulong Ma, Bo Wu, Siwei Zhang, Jinhui Jiang, Jinghong Shi, Zeyang Ding, Yue Zhang, Haozhe Tan, Parvej Alam, Jacky Lam, Yu Xiong, Zhen Li, Ben Zhong Tang, Zheng Zhao

148

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Biological and Medicinal Chemistry

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

Céline Feuilloley, Khanzadi Nazneen Manzoor, Naing Tun Thet, Maciej Kopeć, Toby Jenkins, Mark Sutton, Charlotte Hind, Patrick Grossmann, Kilian Vogele, Maisem Laabei, Matthew Wand, P.J. Cameron

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Materials Chemistry

Tuneable microfibrillar collagen structures within dense chitosan hydrogels

Enguerran Devernois, Christophe Hélary, Jérôme Charliac, Gervaise Mosser, Thibaud Coradin

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Catalysis

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

Christian Heinekamp, Arkendu Roy, Stephanos Karafiludis, Sourabh Kumar, Ana Guilherme Buzanich, Tomasz M. Stawski, Aistė Miliūtė, Marcus von der Au, Mike Ahrens, Thomas Braun, Franziska Emmerling

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Theoretical and Computational Chemistry

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

Hehe Fan, Yi Yang

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Materials Chemistry

Classification and Identification of Facet and Edge specific γ-Al2O3 Surface Sites from 1H/27Al NMR Cross-Signatures and DFT modelling

Domenico Gioffrè, Christophe Copéret, Pierre Florian, Thomas Pigeon, Pascal Raybaud, Céline Chizallet

112

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Organic Chemistry

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

Nicolas Joly, Marianne Kjellberg, Alexis Bouchet, Emmanuel Nicolas, Thibault Cantat, Lucile Anthore-Dalion

397

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Catalysis

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

Toru Wada, Toshiaki Taniike

140

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Organic Chemistry

Light-Induced Conjugation of Inorganic Phosphate and Sulfate with Aminocyclobutenediones under Aqueous Conditions

Koki Ogawa, Rena Kobayashi, Nanami Okada, Kenji Mishiro

274

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Materials Chemistry

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

Ayisha Komal, Laura Calderón Rodríguez, Oksana Smirnova, Eren Grossmann, Aparna Binu Varghese, Karen Marlenne Garcia Alvarez, Andreas Schneemann, Thomas Hoyer, Ralf Wyrwa, Felix Helmut Schacher, Alexander Knebel

179

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Organic Chemistry

Synthesis of heterocyclic analogues of Mosher's acid

Igor Pervak, Andrii Kyrylchuk, Aleksandr Yurchenko, Roman Rudenko, Pavlo Shynkarenko, Yevhenii Novodvorskyi, Evgenij Zarudnitskii

154

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Materials Chemistry

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

Mennatalla Elmanzalawy, Haohong Song, Maciej Tobis, Robert Leiter, Jaehoon Choi, Hyein Moon, Wan-Yu Tsai, De-en Jiang, Simon Fleischmann

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Organic Chemistry

Halogen Cation Transfer in Halogen Bonding Catalysis

Hao-Dong Tan, Liu Cai, Sean P. Bew, Xiao-Song Xue

295

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Theoretical and Computational Chemistry

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

Maciej Piejko, Javier Emilio Alfonso Ramos, Joseph Moran, Thijs Stuyver

142

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Theoretical and Computational Chemistry

Deciphering the astrophotochemical inertness of H3+ at molecular level

Josene Toldo, Jakob Staab, Eduard Matito, Cina Foroutan-Nejad, Henrik Ottosson

118

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Inorganic Chemistry

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

David W. Burke, Masataka Yamashita, Zaoming Wang, Mako Kuzumoto, Kenji Urayama, Kei Saito, Shuhei Furukawa

143

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Chemical Engineering and Industrial Chemistry

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

Cristian Aristizabal-Gonzalez, Juan Carlos Munoz-Senmache, Prerna Prerna, J. Ilja Siepmann, Michael Tsapatsis, Arturo Hernandez-Maldonado

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Catalysis

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

Debtanu Maiti, Michael Harold, Lars Grabow

168

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Agriculture and Food Chemistry

In-situ Decomposition Sensor Output Correlates with Soil Health Indicators

Taylor Sharpe, Madhur Atreya, Shangshi Liu, Mengyi Gong, Noah Smock, Jessica Davies, John Quinton, Richard Bardgett, Jason Neff, Rebecca Killick, Gregory Whiting

151

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Theoretical and Computational Chemistry

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

YuLin Li, Yang Liu, Ye Ji, Dan-Dan Liu, Junjie Hu, Peng Wu, Guang Yang

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Biological and Medicinal Chemistry

Exploring the Ligandability of 53BP1 Through Fragment-Based Approaches

Beatrice Chiew, Menachem J. Gunzburg, Caroline A. Foley, Hong Zeng, Aiping Dong, Peter J. Brown, Juliana The, Jacqueline L. Noris, Stephanie H. Cholensky, Biswaranjan Mohanty, Martin J. Scanlon, Stephen J. Headey, Bradley C. Doak, Lindsey I. James

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Organic Chemistry

Ketenimines as Aza-Dienophiles

Christopher J. DeAngelis, Geeta Goyal, Marshall J. Liss, Jessica E. Budwitz, Mary Stuart Herlihy, Audrey V. Conner, Steven E. Wheeler, Pengchen Ma, Miranda Li, K. N. Houk, Christopher G. Newton

679

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Inorganic Chemistry

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

Stanley Bagio, Jonay Gonzalez, Robert Gable, Colette Boskovic, Christopher Hall, Marcus Giansiracusa

109

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Earth, Space, and Environmental Chemistry

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

Rémi Soret, Paul-Etienne Fontaine

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Analytical Chemistry

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

Maarten Dill, Sophia Barhdadi, Celine Vanhee, Eric Deconinck

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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

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Theoretical and Computational Chemistry

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

Elias Harrer, Carolin Müller, Henry Dube, Dirk Zahn

148

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Materials Chemistry

Heteroatom-Substituted Re-Flashed Graphene

Phelecia Scotland, Lucas Eddy, Jinhang Chen, Weiyin Chen, Jacob Beckham, Chi Choi, Paul Advincula, Kevin Wyss, Paul Savas, Lorenzo Castelli, Alexander Lathem, Obinna Onah, Geoff Wehmeyer, Yimo Han, James Tour

134

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Chemical Engineering and Industrial Chemistry

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

Casey Bloomquist, Daniel Naumov, Ahrin Yang, Ricardo Mathison, Benjamin Herzog, William Tenn, Miguel Modestino, Eray Aydil

111

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Nanoscience

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

Ivan Vaskan, Veronika Dimitreva, Alexey Piryazev, Elena Subcheva, Nicolai Bovin, Alexander Tuzikov, Vladimir Oleinikov, Anton Zalygin

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Biological and Medicinal Chemistry

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

Tomohiro Watanabe, Tomohiro Fujii, Yutaka Matsuda

137

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Theoretical and Computational Chemistry

Correlation in Dipeptide Systems form Quantum Information Theory Perspectives

Mostafa Javaheri Moghadam, Katharina Boguslawski, Rayna Doucet, Örs Legeza, Paweł Tecmer, Stijn De Baerdemacker

394

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Materials Chemistry

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

Sohel Reja, Sukumaran Vasudevan

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Nanoscience

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

Sohel Reja, Sukumaran Vasudevan

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Organic Chemistry

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

Pablo Mora, Imma Escofet, Maria Besora, Federica Cester Bonati, Antonio Echavarren

244

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Catalysis

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

Evgenia Kountoupi, Diana Piankova, Mikhail Agrachev, Zixuan Chen, Alberto Garbujo, Paula M. Abdala, Christoph R. Müller, Alexey Fedorov

293

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Biological and Medicinal Chemistry

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

Jan Hlavsa, Radim Spetlik, Jana Čechová, Petra Pojmanová, Jiří Matas, Štěpán Urban

111

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Materials Science

Automated navigation of condensate phase behavior with active machine learning

Yannick Leurs, Willem van den Hout, Andrea Gardin, Joost van Dongen, Jan van Hest, Francesca Grisoni, Luc Brunsveld

331

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Catalysis

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

Christean Nickel, David Leander Troglauer, Zsolt Dallos, Dhouha Abid, Kevin Sowa, Magdalena Ola Cichocka, Ute Kolb, Boris Mashtakov, Shikang Han, Lijie Ci, Deping Li, Xiaohang Lin, Minghao Hua, Rongji Liu, Dandan Gao

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Theoretical and Computational Chemistry

Spectroscopic Properties of SrH from Relativistic Coupled-Cluster Calculations

Kaushik Talukdar, Malaya K. Nayak, Sourav Pal

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Biological and Medicinal Chemistry

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

Disha Kashyap, Thomas Milne, Michael Booth

363

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Organic Chemistry

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

Rémi Pereira, Pierre locquet, Aurélien Blanc, Fabienne Grellepois, emmanuel Riguet

183

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Theoretical and Computational Chemistry

Addressing anharmonic effects with density-fitted multicomponent density functional theory

Lukas Hasecke, Maximilian Breitenbach, Martí Gimferrer, Rainer Oswald, Ricardo A. Mata

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Catalysis

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

Xingwei Li, Peiyuan Wang, Lingfei Hu, Gang Lu, Fen Wang, Xiao-Xi Li, Genping Huang

375

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Biological and Medicinal Chemistry

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

Ke Kong, Wei Zhao, Jonathan H. Shrimp, Marius Vava, Rohan Sinha, Shweta Sharma, Tobie D Lee, Jacob S Roth, Olivia W Lee, Devin Lewis, Sara E. Kearney, Jason Rohde, Mindy I. Davis, Pranav Shah, Amy Wang, Xin Xu, Lei Shi, Min Shen, Matthew Boxer, Nabeel Bardeesy, Matthew D. Hall, Samarjit Patnaik

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Theoretical and Computational Chemistry

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

Anthony Lara, Alistair Sterling, Abdul Aldossary, Martin Head-Gordon

238

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Biological and Medicinal Chemistry

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

Paolo Rossetti, Marius Trollmann, Christina Wichmann, Thomas Gutsmann, Christian Eggeling, Rainer Böckmann

283

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Nanoscience

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

Artsiom Antanovich, Andrey Iodchik, Jing Li, Pavel Khavlyuk, Volodymyr Shamraienko, Vladimir Lesnyak

317

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Organic Chemistry

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

Azat M. Gabdullin, Aidar B. Yulbarisov, Rita N. kadikova, Ilfir R. Ramazanov

188

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Organic Chemistry

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

Vladyslav Lysenko, Ioann Popov, Evgeniy Slobodyanyuk, Eduard Rusanov, Olexandr Pashenko, Dmytro Volochnyuk, Serhiy Ryabukhin

148

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Biological and Medicinal Chemistry

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

Mushtaq Ali, Sylvia Vanderheiden, Christoph W. Grathwol, Pascal Friederich, Nicole Jung, Stefan Bräse

112

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Earth, Space, and Environmental Chemistry

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

Zhefei Guo, Geneviève Tremblay, Jingdan Chen, Shira Joudan

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Materials Chemistry

Defect Layer at the Surface of BaTaO2N and Implications for Photocatalysis

Matthew Smith, Wenpeng Li, Gregory Metha, Takashi Hisatomi, Kazunari Domen, Gunther Andersson

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Organic Chemistry

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

Zhen Guo, Akihiro Takada, Alexei Lapkin

170

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Materials Science

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

Miao Zhongzheng

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Inorganic Chemistry

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

Xi Fan, Yifan Wu, Shengchang Xiang, Zhangjing Zhang, Jian Zhang

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Materials Science

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

Rajeshreddy Ninakanti, Rituraj Borah, Karthick Raj AG, Andrea Guidetti, Sabine Van Doorslaer, Radu-George Ciocarlan, Pegie Cool, Kimberley Elbrink, Filip Kiekens, Sara Bals, Sammy W. Verbruggen

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Materials Science

Capillary phenomena: New fundamental formula

Noureddine Djama

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Theoretical and Computational Chemistry

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

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

Tatyana V. Yuryeva, Sergey A. Malyhin, Andrey A. Kudryavtsev, Ilya B. Afanasyev, Vladimir Y. Karpenko, Vladimir A. Yuryev

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Theoretical and Computational Chemistry

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

Rubens Souza, Julio Duarte, Ronaldo Goldschmidt, Itamar Borges Jr

261

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Theoretical and Computational Chemistry

Estimation of ligand binding free energy using multi-eGO.

Bruno Stegani, Emanuele Scalone, Fran Bacic Toplek, Thomas Lohr, Stefano Gianni, Michele Vendruscolo, Riccardo Capelli, Carlo Camilloni

474

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Biological and Medicinal Chemistry

Tailoring evolved-ligands to Plasmodium circumsporozoite-protein

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

Marton Varga, Jonathan Quinson

109

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Analytical Chemistry

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

Yunyun Gu, Max Lennart Feuerstein, Benedikt Warth

207

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Materials Chemistry

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

Adam Grosvirt-Dramen, Zachary Urbach, Paul Hurst, Claire Kwok, Joseph Patterson, Fengbin Wang, Allon Hochbaum

165

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Catalysis

Photoinduced electron transfer across phospholipid bilayers in anaerobic and aerobic atmospheres

Novitasari Sinambela, Richard Jacobi, Dieter Sorsche, Leticia Gonzalez, Andrea Pannwitz

165

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Catalysis

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

Sudip Maity, Gourab K. Dam, Sagarmani Rasaily, Anirban Roy, Sujit K. Ghosh

427

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Biological and Medicinal Chemistry

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

Shen Yuan, Fanmeng Wang, Zhewei Wei, Peilin Zhao, Lanqing Li, Hongteng Xu

128

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Physical Chemistry

Nuclear Quantum Effects Across Chemical Space

Michael Webb, Baris Ugur

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Physical Chemistry

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

Ana Paula Aguilar Alva, Lucas Siemons, Ulric le Paige, Coline Wiame, Florence Cordier, Nicolas Wolff, Guillaume Bouvignies, Philippe Pelupessy, Fabien Ferrage

147

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Materials Chemistry

Multiphasic size-dependent growth dynamics of nanoparticle ensembles

Ji-Hyun Kim, Joodeok Kim, Byung Hyo Kim, Sanggeun Song, Hoje Chun, Hyesung Choi, Hyeongjin Cho, Yongjoon Kim, Jae Won Jung, Youngju Sohn, Junhyeok Jeong, Kunwoo Park, Jinho Rhee, Sungho Jeon, Jingyu Kang, Minho Lee, Byungchan Han, Won Chul Lee, Taeghwan Hyeon, Jaeyoung Sung, Jungwon Park

793

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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

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Biological and Medicinal Chemistry

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

Gerrit E. Benary, Frank Kilgenstein, Sascha Koller, Jürgen Scherkenbeck

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Inorganic Chemistry

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

Máire Griffin, Campbell Mackenzie, Eli Zysman-Colman

179

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Catalysis

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

Arup Mukherjee, Hemanta K. Kisan, Pinaki Nad

161

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Catalysis

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

Julieth García-Sánchez, Raúl Redondo-Serrano, Ferdaous Ben Romdhane, Josefine Schnee, Iván D. Mora-Vergara, Víctor Gabriel Baldovino-Medrano

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Organic Chemistry

Ortho-Carborane Preparation: Traditional Methods and Recent Innovations

Olexandr Pashenko, Yuliya Rassukana, Dmytro Volochnyuk, Serhiy Ryabukhin

180

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Biological and Medicinal Chemistry

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

Kevin Kawchak

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Biological and Medicinal Chemistry

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

Mahdi Hezwani, Derecash Anokye, Douglas E. Soutar, Melissa Ligorio, Neil Prabhakar, Alexander Cantor, Roberto Terracciano, Marc Walker, Alexander N. Baker

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Theoretical and Computational Chemistry

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

Solomon Yamoah Effah, Mark A. Hix, Alice Walker

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Materials Chemistry

Mechanochemical Synthesis of Dynamic Hybrid Polymer Networks using Whole Biomass

Meng Jiang, Emily Bird, Woojung Ham, Joshua Worch

110

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Inorganic Chemistry

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

Margaret Crowley, Christopher Stachurski, James Davis, Andrzej Wierzbicki, E. Alan Salter, Richard O'Brien, Gabriel Merchant, Paul Trulove, David Durkin, Matthias Zeller

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Inorganic Chemistry

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

Kosei Yamauchi, Ken Kawano, Koichi Yatsuzuka, Kaori Kawamura, Masanori Kan, Ken Sakai

424

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Physical Chemistry

Temperature Behavior of Intermolecular Interactions in Ionic Liquids

Oscar Gao, Florin Teleanu, Kelsey Marr, Alexej Jerschow

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Theoretical and Computational Chemistry

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

Anderson H. Lima, Marc W. van der Kamp

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Organic Chemistry

Structure of a Supramolecular Water Copolymer

Joseph F. Woods, Kai Zhang, Joëlle Peterschmitt, Olivier Blacque, Céline Besnard, Gustavo Santiso-Quinones, Laura Samperisi, Andreas Vargas Jentzsch, Michel Rickhaus

158

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Theoretical and Computational Chemistry

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

Sneha Mittal, Milan Jena, Biswarup Pathak

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Theoretical and Computational Chemistry

High Pressure Conformational Sampling

Felix Zeller, Philipp Pracht, Tim Neudecker

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Theoretical and Computational Chemistry

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

PRADEEP KUMAR PAL, U Deva Priyakumar

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Organic Chemistry

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

Wen-Ji He, Evan Morgan, Sara Shanker, Alena Vasquez, Gabrielle Connolly, John Gurak, Keary Engle

584

Downloads

Organic Chemistry

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

Mikhail Kozlov, Fatma Saady, Or Fleischer, Shai Ben Sasson, Ibrahim Amer, Scott J. Miller, Moshe Portnoy

361

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Organic Chemistry

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

Tomohiro Fujii, Yutaka Matsuda

201

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Organometallic Chemistry

Are Grignard Reactions in Deep Eutectic Solvents Interface-Driven?

Iva Manasi, Marco Bortoli, Daniel Bowron, Mario Campana, Oliver Hammond, Tom Headen, Jake Hooton, Eva Hevia, Michele Cascella, Odile Eisenstein, Karen Edler

161

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Materials Science

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

Priyadarshi Ranjan, Moussa Diame Faye Diouf, Aswin Asaithambi, Iyyappa Rajan Panneerselvam, Yan Wang, Sergio Marras, Liberato Manna, Mauro Gemmi, Ilka Kriegel

337

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Biological and Medicinal Chemistry

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

Dorian Foster, Naisha Shah, Alaura Cakley, Ronald Beyers, Jessica Larsen

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Agriculture and Food Chemistry

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

Deshou Mao, Shihua Zhu, Yafen Zhao, Wenwen Zhang, Ruilin Hu, Bingbiao Cai, Cenming Zhu, Jianfeng Li

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Biological and Medicinal Chemistry

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

Fan Rong, Wenxin Bao, Guanyi Li, Yuxuan Ge, Wangyang Zhu, Bin Hao, Yaxue Zhao, Yunsheng Yuan, Yin Wang

115

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Polymer Science

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

Ryan Jang

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Materials Chemistry

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

Sarah Ko, Jordan Dorrell, Ethan Alter, Anthony Ta, Andrew Morris, Kent J. Griffith

104

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Materials Science

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

Suraj Manikandan, Dominik Bäuerle, Eswaran Jayaraman, Elisabet Romero, Morten Madsen, Jens Wenzel Andreasen

111

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Theoretical and Computational Chemistry

Stirring effects on AC-induced chemoselectivity in reversible electrochemical reactions

Yong Rui Poh, Joel Yuen-Zhou

131

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Biological and Medicinal Chemistry

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

Rajdeep Ray, Stutee Das, Sumit Raosaheb Birangal, Helena I. Boshoff, Jose Santinni Roma, Manisha Lobo, Raghu Chandrashekhar Hariharapura, G. Gautham Shenoy

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Chemical Engineering and Industrial Chemistry

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

Miguel Nouman, Richard B. Canty, Brent A. Koscher, Matthew A. McDonald, Klavs F Jensen

195

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Chemical Engineering and Industrial Chemistry

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

Engin Deniz Parlar, Mücahit Abdullah Sarı, Mustafa CAN

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Theoretical and Computational Chemistry

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

Ryosuke Sowa, Yuki Kurashige

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Analytical Chemistry

Enzyme-based Nanoparticle Biosensors for Rapid Detection of Heavy Metals in Food Samples

Areej Nosher, Hira Yasmeen, Sidra Tul Muntaha, Saria Nasir, Umme Salma

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Organic Chemistry

A platform for the development of highly red-shifted azobenzenes

Kyra Lützel, Henryk Laqua, Judit Katalin Szántó, Gökcen Savasci, Lars Allmendinger, Bilal Kicin, Vincent Ruf, Konstantin Karaghiosoff, Ahmed M. Ali, Christian Ochsenfeld, David B. Konrad

294

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Materials Chemistry

Water dissociation on NiOOH in alkaline water electrolysis improves with increasing alkali metal cation size

Julia Gallenberger, Clara Gohlke, Marie Neumann, Anna Mechler, Jan Philipp Hofmann

158

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Physical Chemistry

The genesis of OH-stretching vibrational circular dichroism in chiral molecular crystals

Sascha Jähnigen, Rodolphe Vuilleumier, Anne Zehnacker

110

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Organic Chemistry

Meta-OTf-Substituted Diaryliodonium Salts Enabled Aryne 1,2,2'-Trifunctionalization via Thia-Fries and Aza-Claisen Rearrangements

Lifeng Chu, Huangguan Chen, Limin Wang, Jianwei Han

295

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Organic Chemistry

Organophotoredox-Catalyzed Decarboxylative Carbon-Heteroatom Bond Formation: Access to Ampakine APIs and Quinazolinone Alkaloids

Sameer R. Sonavane, Tushar B. Kale, Gaurang J. Bhatt, Santosh B. Mhaske

479

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Organic Chemistry

Copper-mediated C–C Coupling of Alkenyl Boronates and Bromodifluoroacetates

Yevhen Yurov, Kamila Laniush, Oleksandr Hryschuk, Oleksandr Liashuk, Oleksandr Grygorenko

334

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Chemical Engineering and Industrial Chemistry

Polymeric Reactors for Catalytic Reactions beyond Earth: Proof of concept

Göran Baade, Guru Geertz, Robert Güttel, Jens Friedland

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Polymer Science

A greener and more scalable synthesis of biogenic polydisulfides from lipoic acid

Christopher Koelbl, Chizoba Obunadike, Woojung Ham, Nadim Mahmud, Mathew Garcia, Erlantz Lizundia, Joshua Worch

140

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Theoretical and Computational Chemistry

DyeDactic: towards biosynthetic alternatives to artificial textile dyes

Dmitry Karlov, Rodolfo Marques, Richard Wheatley, Jonathan Hirst

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Theoretical and Computational Chemistry

Revealing the Impact of Aggregations in the Graph-based Molecular Machine Learning: Electrostatic Interaction versus Pooling Methods

Sanghoon Lee, Hyun Woo Kim

117

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Materials Chemistry

The role of hydrogen bond competition in the colossal barocaloric response of choline-based hybrid ionic plastic crystals [choline]2CoCl4 and [choline]2ZnCl4

Joshua J. B. Levinsky, Shivani Grover, Phillippa Partridge, Eliza Dempsey, Emmanouil K. Charkiolakis, David Gracia, Marco Evangelisti, Charles J. McMonagle, Claire Louise Hobday

106

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Biological and Medicinal Chemistry

Degrading the key component of the inflammasome: Development of an NLRP3 PROTAC

Tim Keuler, Dominic Ferber, Jonas Engelhardt, Christian Steinebach, Michael Marleaux, Günther Weindl, Matthias Geyer, Michael Gütschow

958

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Materials Chemistry

Continuous photo-flow synthesis of heterohelicenes

Katherine Lyon, Chenyu Pan, Shainthavaan Sathiyalingam, Yang Wu, Jochen R. Brandt

395

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Materials Chemistry

Plasma Decomposition of Ferrocene

Pentti Niiranen, Felicia Andersson, Daniel Lundin, Lars Ojamäe, Henrik Pedersen

163

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Organometallic Chemistry

Red-light Active N,C,N-Pincer Bismuthinidene: Excited State Dynamics and Mechanism of Oxidative Addition into Aryl Iodides

Alexios Stamoulis, Mauro Mato, Paolo Cleto Bruzzese, Markus Leutzsch, Alejandro Cadranel, Marcos Gil-Sepulcre, Frank Neese, Josep Cornella

489

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Materials Science

Dynamic and Patternable MOF-Based Liquid Photonic Crystals for Metameric Displays

Tolga Zorlu, Daniel Hetey, Flora Schöfbeck, Youven Benseghir, Michael Reithofer, Jia Min Chin

109

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Analytical Chemistry

imzML Writer: An Easy-to-Use Python Pipeline for Conversion of Continuously Acquired Raw Mass Spectrometry Imaging Files to imzML Format

Joseph Monaghan, Kiera Nguyen, Nicholas Woytowich, Alora Keyowski, Kyle Duncan

157

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Physical Chemistry

Force-Field Benchmark for Polydimethylsiloxane: Density, Heat Capacities, Isothermal Compressibility, Viscosity and Thermal Conductivity

Zhirui Xiang, Chao Gao, Teng Long, Lifeng Ding, Tianhang Zhou, Zhenghao Wu

118

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Analytical Chemistry

Milling for Analytical Testing to Optimize Cannabinoid Recovery and Sample Throughput

Dingding Xuan, Sajni Shah, Eric Janusson, Markus Roggen

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Materials Science

Quantifying acetylation-induced changes in the plant secondary cell wall structure and dynamics

Murtaza Barkarar, Daipayan Sarkar, Josh Vermaas

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Analytical Chemistry

Development of an Optimized Extraction Method to Recover Drug Material from Used Test Strips for Comprehensive Drug Checking

Meghan Appley, Elise Pyfrom, Rae Elkasabany, Rick Rousch, Edward Sisco

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Physical Chemistry

Deciphering Atomic Polarizability: The Absolute Radii and Orbital Contributions Visited

Richa Khatiwada, Pengfei Li

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Catalysis

Alumina Supported Iron Catalysts for the Selective Acetylene Hydrogenation under Industrial Front-End Conditions

Hannah Lamers, Malte Schummer, Martin Lucas, Marcus Rose

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Inorganic Chemistry

Quantum Spin Wave Excited from a Cr-Dy Single-Molecule Magnet

Bo-kai Ling, Ming Chang, Yuan-Qi Zhai, Jiewei Deng, Maiko Kofu, Hanjie Guo, Jinkui Zhao, Zhendong Fu, Yan-Zhen Zheng

149

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Chemical Education

A Graph-Theoretic Framework for Analyzing and Designing Chemical Engineering Curricula

Blake Lopez, Yue Shao, Victor M. Zavala

215

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Theoretical and Computational Chemistry

Improving Drug-Induced Liver Injury Prediction Using Graph Neural Networks with Augmented Graph Features from Molecular Optimisation

Taeyeub Lee, Joram Posma

128

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Catalysis

Scaling Relations in Oxygen Reduction Reaction Electrocatalysis

Vladislav Ivaništšev, Ritums Cepitis, Jan Rossmeisl, Nadezda Kongi

217

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Materials Science

Contrast-Enhanced Composites via Hafnium Oxide Nanocrystal-Coated Carbon Fibers

Eline Goossens, John De Vos, Matthieu Boone, Isabel Van Driessche, Jonathan De Roo, Wim Van Paepegem, Klaartje De Buysser

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Energy

Thermodynamically Favoured Bulk O2 Formation on Charging in LiCoO2 and LiNiO2 Cathode Materials

Kit McColl, Andrey D. Poletayev, M. Saiful Islam, Benjamin J. Morgan

183

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Analytical Chemistry

Transfer of highly hydrophilic ions between immiscible liquids at the three-phase junction using a squaramide-based ion pair receptor

Julia Maciejewska-Komorowska, Karolina Peret, Adam Kubas, Marta Zaleskaya-Hernik, Jan Romański, Marcin Karbarz, Łukasz Górski, Martin Jönsson-Niedziółka

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Organic Chemistry

Mechanometallaphotoredox catalysis: utilizing increased throughput mechanochemistry to develop air-tolerant solvent-minimized metallaphotoredox dual catalysis reactions

Francis Millward, Eli Zysman-Colman

365

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Biological and Medicinal Chemistry

The wins and failures of current docking methods tested on the flexible active site of cytochromes P450

Dominik Suwała, Eugen Hruška

104

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Organic Chemistry

New approach to the synthesis of functionalized tetralins via the TaCl5-mediated reaction 2-arylcyclopropane-1,1-dicarboxylates with aromatic aldehydes

Rita kadikova, Tat’yana Zosim, Aidar Yulbarisov, Ilfir Ramazanov

173

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Nanoscience

Scrambled RGD hexameric peptide hydrogel supports efficient self-assembly and cell activity

Karrar Al Taief, Stephanie Nemec, Isis Middleton, Kristopher Kilian, Pall Thordarson

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Theoretical and Computational Chemistry

Large-scale FMO-MP2 calculations of the spike protein droplet model

Hideo Doi, Tatsuya Nakano, Kota Sakakura, Kazuki Akisawa, Koji Okuwaki, Yoshinori Hirano, Eiji Yamamoto, Kenji Yasuoka, Satoshi Ohshima, Takahiro Katagiri, Yuji Mochizuki

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Organic Chemistry

Stereoselective Synthesis of Mirogabalin via 1,4-Selective Addition of Lithioacetonitrile to Alkylidene Malonate

Hidenori Ochiai, Taiki Mihara, Miwa Sasagawa, Akira Nishiyama

252

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Theoretical and Computational Chemistry

MBX 1.2: Acceleration of MBX Force Calculator for Many-Body Molecular Dynamics Employing MB-pol and MB-nrg Potentials

Shreya Gupta, Ethan F. Bull-Vulpe, Henry Agnew, Shishir Iyer, Xuanyu Zhu, Ruihan Zhou, Christopher Knight, Francesco Paesani

117

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Analytical Chemistry

Achieving Single-cell Resolution via Desorption Electrospray Ionization Mass Spectrometry Imaging (DESI-MSI)

Nathan Colwell, Dan Chen, Zhibo Yang

345

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Inorganic Chemistry

Influence of borohydrides pyrolysis conditions on closo-dodecaborane formation

Artem Mishchenko, Andriy Kozytskiy, Yulian Lishchenko, Radomyr Smaliy, Andrii Subota, Dmytro Leha, Nataliya Shtil, Andrey Mityuk, Maxim Nechayev, Yuliya Rassukana, Serhiy Ryabukhin

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Organic Chemistry

Proximity Learning-Enabled Ligand Prediction for Ni-Catalyzed Atroposelective Suzuki-Miyaura Cross-Coupling: Leveraging Pd Catalysis Knowledge for Ni Discovery

Xin-Yuan Xu, Li-Gao Liu, Li-Cheng Xu, Shuo-Qing Zhang, Xin Hong

1,228

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Theoretical and Computational Chemistry

CopDDB: a descriptor database for copolymers and its applications to machine learning

Takayoshi Yoshimura, Hiromoto Kato, Shunto Oikawa, Taichi Inagaki, Shigehito Asano, Tetsunori Sugawara, Tomonori Miyao, Takamitsu Matsubara, Hiroharu Ajiro, Mikiya Fujii, Yu-ya Ohnishi, Miho Hatanaka

650

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Physical Chemistry

From soft ionization mass spectrometry to “chemical bond” and resistance, semiconductor, superconductivity -- the law of charge motion in phase transition under weak electric field

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

Jean-Claude BERTHET, Thibault CANTAT, Cyril THEULIER

320

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Earth, Space, and Environmental Chemistry

Carbon reduction powered by natural electrochemical gradients under submarine hydrothermal vent conditions

Thiago Altair, Eleftheria-Sofia Dragoti, Victor Sojo, Yamei Li, Shawn McGlynn, Douglas Galante, Hamilton Varela, Reuben Hudson

233

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Materials Chemistry

Generative AI-Powered Inverse Design for Tailored Narrowband Molecular Emitters

Mianzhi Pan, Tianhao Tan, Yawen Ouyang, Qian Jin, Yougang Chu, Wei-Ying Ma, Jianbing Zhang, Lian Duan, Dong Wang, Hao Zhou

415

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Theoretical and Computational Chemistry

Unravelling the Photodissociative Mechanism of CO-Release in Re(I) Tricarbonyl Complex Using Density Functional Theory

Prashant Kumar, Martial Boggio-Pasqua, Isabelle Dixon

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Theoretical and Computational Chemistry

HEPOM: Using Graph Neural Networks for the accelerated predictions of Hydrolysis Free Energies in different pH conditions.

Rishabh D. Guha, Santiago Vargas, Evan Walter Clark Spotte-Smith, Alexander Rizzolo Epstein, Maxwell Venetos, Ryan Kingsbury, Mingjian Wen, Samuel Blau, Kristin A. Persson

133

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Materials Chemistry

Atomic layer restructuring of gold surfaces by N-heterocyclic carbenes over large surface areas

Eden Goodwin, Matt Davies, Maram Bakiro, Emmett Desroche, Francesco Tumino, Mark Aloisio, Cathleen M. Crudden, Paul J. Ragogna, Mikko Karttunen, Seán T. Barry

190

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Organic Chemistry

Intramolecular Direct Arylation Through Mechanochemistry: Efficient Synthesis of Peri-Annulated Nanographenes

Zhongbo Zhang, Mihaiela Stuparu

206

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Inorganic Chemistry

Anisotropic Node Distortions in Amorphous MOFs: Low Valent Zr Sites as Catalytic Hotspots

Till Schertenleib, Mehrdad Asgari, Beatriz Mouriño, Vikram V. Karve, Timo M. O. Felder, Dragos Stoian, Volodymyr Bon, Jian Hao, Andres Ortega-Guerrero, Emad Oveisi, Kumar Varoon Agrawal, Berend Smit, Stefan Kaskel, Simon J.L. Billinge, Wendy L. Queen

237

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Catalysis

Step edge defects have nanoscale impact on electronic structure in semiconducting transition metal dichalcogenide electrocatalysts

Kenneth Ortiz Chua, Megan Jackson

227

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Organic Chemistry

gem-Difluorinated Saturated O-Heterocycles – Promising Fragments for Bioisosteric Replacements in Drug Discovery

Kostiantyn Melnykov, Oleksandr Liashuk, Serhii Holovach, Valeriia Shatnia, Artur Horbenko, Dmytro Lesyk, Varvara Melnyk, Daniil Skrypnik, Anna Beshtynarska, Petro Borysko, Oleksandr Viniichuk, Oleksandr Grygorenko

477

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Earth, Space, and Environmental Chemistry

Piezoelectric Ball Milling Treatment of PFAS-Laden Spent Resins

Jinyuan Zhu, Nanyang Yang, Sujan Fernando, Thomas Holsen, Yang Yang

166

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Organic Chemistry

Structure-Activity Optimization of Phenoxy-1,2-Dioxetane Precursors as Probes for Singlet Oxygen Yields Unprecedented Detection Sensitivity

Rozan Tannous, Doron Shabat

235

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Theoretical and Computational Chemistry

Engineering melanin-based meta-material for broad UV-visible absorption

Arpan Choudhury, Debashree Ghosh

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Biological and Medicinal Chemistry

Proton first: rationalizing a proton transfer in a protein-fragment complex

Helge Vatheuer, Lisa Johannknecht, Rebecca Maria Ziora, Gerald Keller, Jonas Paulus, Lukas Stelzl, Paul Czodrowski

105

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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

706

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Catalysis

Decoding Double Layer Dynamics for CO2 Electroreduction over Cu

Daniel Sinausia, Noam Zisser, Thierry Slot, David Eisenberg, Florian Meirer, Charlotte Vogt

168

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Materials Science

Temperature influence on the deposition of nitrogen-doped SiC polycrystalline films

Michalis Gavalas, Scott Greenhorn, Frederic Mercier, Konstantinos Zekentes

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Nanoscience

Controlled magnetic bistability of a helical non-Kekulé hydrocarbon

Moheb Karbasiyoun, Marco Di Giovannantonio, Kalyan Biswas, David Écija, Olivier Blacque, Gonçalo Catarina, Nils Krane, Carlo A. Pignedoli, Pascal Ruffieux, José I. Urgel, Roman Fasel, Michal Juríček

268

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Catalysis

Operando Characterization of Porous Nickel Foam Water Splitting Electrodes using Near Ambient Pressure X-ray Photoelectron Spectroscopy

Ramadan Chalil Oglou, Morten Linding Frederiksen, Zhaozong Sun, Marcel Ceccato, Andrey Shavorskiy, Jeppe Vang Lauritsen

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Biological and Medicinal Chemistry

Energy transfer photoproximity labelling in live cells using an organic cofactor

Leander Crocker, Jan Vincent V. Arafiles, Judith M. Müchler, Max Ruwolt, Kristin Kemnitz-Hassanin, Kilian Roßmann, Christian E. Stieger, Fan Liu, Christian P. R. Hackenberger

368

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Physical Chemistry

An Energy-Tunable Dual Emission Mechanism of the Hybridized Local and Charge Transfer (HLCT) and the Excited State Conjugation Enhancement (ESCE)

Kensuke Suga, Keisuke Ochiai, Yusuke Yoneda, Hikaru Kuramochi, Shohei Saito

218

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Theoretical and Computational Chemistry

Accurate Lattice Free Energies of Packing Polymorphs from Probabilistic Generative Models

Edgar Olehnovics, Yifei Michelle Liu, Nada Mehio, Ahmad Sheikh, Michael Shirts, Matteo Salvalaglio

264

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Analytical Chemistry

Roughhousing with Ions: Surface-Induced Dissociation and Electron Capture Dissociation as Diagnostics of Q-Cyclic IMS-TOF Instrument Tuning Gentleness

Andrew Arslanian, Vicki Wysocki

293

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Physical Chemistry

Solution Thermodynamics of L-Glutamic Acid Polymorphs from Finite-Sized Molecular Dynamics Simulations

Fabienne Bachtiger, Aliff Rahimee, Lunna Li, Matteo Salvalaglio

360

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Catalysis

A carbon cathode for lithium mediated electrochemical ammonia synthesis

Craig Burdis, Romain Tort, Anna Winiwarter, Jesús Barrio, Magda Titirici, Ifan Stephens

181

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Polymer Science

Trapping crystallinity in highly crosslinked thermosets by light-based 3D printing from the liquid crystalline phase

Michael Göschl, Dominik Laa, Mojtaba Ahmadi, Thomas Koch, Jürgen Stampfl, Katharina Ehrmann, Robert Liska

148

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Biological and Medicinal Chemistry

Unraveling Microbial Effectors: Metaproteomics in the One Health Framework

Robert Heyer, Maximilian Wolf, Dirk Benndorf, Sergio Uzzau, Jana Seifert, Lucia Grenga, Martin Pabst, Heike Schmitt, Bart Mesuere, Tim Van Den Bossche, Sven-Bastiaan Haange, Nico Jehmlich, Mariagrazia Di Luca, Manuel Ferrer, Sergio Serrano-Villar, Jean Armengaud, Helge Bode, Patrick Hellwig, Catherine Robbe Masselot, Renaud Léonard, Paul Wilmes

189

Downloads

Analytical Chemistry

Developing Cell Quenching Method to Facilitate Single Cell Mass Spectrometry Metabolomics Studies

Shakya Wije Munige, Deepti Bhusal, Zongkai Peng, Dan Chen, Zhibo Yang

132

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Theoretical and Computational Chemistry

Acceleration with Interpretability: Surrogate Model Based Collective Variable for Enhanced Sampling

Sompriya Chatterjee, Dhiman Ray

235

Downloads

Biological and Medicinal Chemistry

Probing the Anion Binding Promiscuity of the Soluble Nitrate Sensor NreA from Staphylococcus carnosus

Ke Ji, Elizabeth Pack, Caden Maydew, Kevin Alberto, Sameera Abeyrathna, Rhiza Villones, Humera Gull, Gabriele Meloni, Steven Nielsen, Sheel Dodani

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Materials Chemistry

On the Hidden Transient Interphase in Metal Anodes: Dynamic Precipitation Controls Electrochemical Interfaces in Batteries

Stephen Fuller, Kent Zheng

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Materials Science

Photo-Induced Electron-Nuclear Dynamics of Fullerene and Its Monolayer Networks in Solvated Environments

Qiang Xu, Daniel Weinberg, Mahmut Okyay, Min Choi, Mauro Del Ben, Bryan Wong

122

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Nanoscience

Design of Novel MagnetoPlasmonic Absorbers as MRI Contrast and Photothermal Therapy Agents

Seda Aygül Akyüz, Zeliha Cansu Canbek Ozdil

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Theoretical and Computational Chemistry

Linker-Mediated Domain Separation Enhances Cold Adaptation in Cellulases

Robbie Ge, Ning Ding, Yaoyukun Jiang, Zhongyue J. Yang

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Organic Chemistry

Development of 5-(5-Phenylthiophen-2-yl)-6-Azauridine as a Three-Prong Agent for Photodynamic Therapy, Cell Imaging, and Cancer Cell Inhibition

Sourav Seth, Chris Acquah, Liraz Levi, Steffen Jockusch, Carlos Crespo-Hernández

108

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Materials Science

Predicting the Strength of Composites with Computer Vision Using Small Experimental Datasets

Po-Hao Lai, Enrique Gomez, Bryan Vogt, Wesley Reinhart

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Inorganic Chemistry

Copper(I) Bis(diimine) Sensitized Titania Nanotube Array Photoelectrodes for Photoelectrochemical Water Oxidation

Joseph Chiong, Zujhar Singh, Joseph Ricardo-Noordberg, Nhat Truong Nguyen, Marek Majewski

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Chemical Engineering and Industrial Chemistry

Thermodynamic model for predicting progress of equilibrium limited reactive crystallizations

Kartik Kamat, Akshay Korde, Stephen Lathrop, Cassie Yang, Travis Dunn, Pelin Bulutoglu, Jeffrey Kallemeyn, Daniel Pohlman, Manish Kelkar, Nandkishor Nere

108

Downloads

Catalysis

Direct Electrochemical Conversion of Carbon Dioxide into Methanol in Water with High Faradaic Efficiency by Mo-Functionalized Electrode

Carlo Nervi, Alice Barbero, Federico Pezzano, Federico Calderaro, Roberto Gobetto, Chiara Reviglio, Asia Porceddu, Victoria Nikitina, Jian-Feng Li, Hua Zhang, Zhuo Huang, Jia Liu, Artem Oganov

123

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Analytical Chemistry

MS2DECIDE: Aggregating Multi-Annotated Tandem Mass Spectrometry Data with Decision Theory Enhances Natural Products Prioritization

Yassine Mejri, Olivier Cailloux, Elvis Otogo N'Nang, Blandine Séon-Méniel, Jean-François Gallard, Pierre Le Pogam, Meltem Öztürk, Mehdi Beniddir

253

Downloads

Theoretical and Computational Chemistry

Reaction Pathways for Electrochemical CO2 Reduction into Ethanol

Peshala Jayamaha, Lichang Wang

137

Downloads

Organic Chemistry

Synthesis of fully fused tetrapyrazinoporphyrazine polymers bearing three-dimensional structures controlled by steric repulsion

Kosuke Watanabe, Teruki Toya, Yuto Toyota, Yoichi Kobayashi, Junichi Usuba, Yuh Hijikata, Ryotaro Matsuda, Katsuyuki Nishimura, Haruki Sugiyama, Yasutomo Segawa

311

Downloads

Inorganic Chemistry

Isomer-Selective Assembly of Low-Symmetry Heteroleptic Pd2LA2LB2 Cages through Coordination Sphere Engineering

Paulina Molinska, Louise Male, James E. M. Lewis

216

Downloads

Biological and Medicinal Chemistry

Development of first-in-class PROTAC degraders of TAK1

Nika Strašek Benedik, Aleša Bricelj, Maciej Suski, Dong Zhu, Matej Sova, Justyna Godyń, Anna Więckowska, Michael Gütschow, Christian Steinebach, Dongwen Lv, Martina Gobec, Izidor Sosič

298

Downloads

Organic Chemistry

Visible light-mediated 1,3-acylative chlorination of cyclopropanes employing benzoyl chloride as bifunctional reagents in NHC catalysis

Mingrui Li, Xiao Song, Xueyun Lu, Jiuli Xia, Guangfan Zheng, Qian Zhang

450

Downloads

Inorganic Chemistry

Side-on phosphinoboryl platinum(II) complexes

Anna Ordyszewska, Antoni Czaplewski, Tomasz Wojnowski, Iwona Anusiewicz, Jarosław Chojnacki, Rafał Grubba

112

Downloads

Analytical Chemistry

Adapting a trapped ion mobility spectrometry-Q-TOF for high m/z native mass spectrometry and surface-induced dissociation

Yu-Fu Lin, Benjamin Jones, Mark Ridgeway, Erin Panczyk, Arpad Somogyi, Desmond Kaplan, Karen Kirby, Stefan Sarafianos, Ila Marathe, Sangho Yun, Arthur Laganowsky, Melvin Park, Vicki Wysocki

710

Downloads

Analytical Chemistry

Improvements in glycoproteomics through architecture changes to the Orbitrap Tribrid MS platform

Tim S. Veth, Emmajay Sutherland, Kayla A. Markuson, Ruby Zhang, Anna G. Duboff, Jingjing Huang, David Bergen, Amanda E. Lee, Rafael D. Melani, Jesse D. Canterbury, Vlad Zabrouskov, Graeme C. McAlister, Christopher Mullen, Nicholas M. Riley

558

Downloads

Chemical Engineering and Industrial Chemistry

A computationally efficient, zero-dimensional stack model for simulating redox flow battery performance

Bertrand Neyhouse, Nicholas Price, Fikile Brushett

320

Downloads

Organic Chemistry

Concise Synthesis of (–)-Veratramine and (–)-20-epi-Veratramine via Aromative Diels-Alder Reaction

Michael Zott, Daniel Zuschlag, Dirk Trauner

1,879

Downloads

Biological and Medicinal Chemistry

Efficient Crystallization of Apo Sirt2 for Small Molecule Soaking and Structural Analysis of Ligand Interactions

Florian Friedrich, Matthias Schiedel, Sören Swyter, Lin Zhang, Wolfgang Sippl, Mike Schutkowski, Oliver Einsle, Manfred Jung

229

Downloads

Organic Chemistry

Lipophilicity Effects of Monofluorination at the Tertiary Aliphatic Carbon as a Function of alpha-Substituent

Kostiantyn Melnykov, Oleksandr Liashuk, Oleh Smyrnov, Dmytro Lesyk, Yuliia Holota, Petro Borysko, Viktor Yakubovskyi, Oleksandr Grygorenko

156

Downloads

Biological and Medicinal Chemistry

DNA Mimic Foldamer Recognition of a Chromosomal Protein

Deepak Deepak, Jiaojiao Wu, Valentina Corvaglia, Lars Allmendinger, Michael Scheckenbach, Philip Tinnefeld, Ivan Huc

305

Downloads

Nanoscience

Doping and Annealing Conditions Strongly Influence the Water Oxidation Performance of Hematite Photoanodes

Triet Nguyen, Jiawen Ren, Billy Murdoch, Josh Lipton-Duffin, Jennifer MacLeod, Daniel Gomez, Joel van Embden, Enrico Della Gaspera

108

Downloads

Catalysis

Accelerated development of gas diffusion electrodes for CO2 electrolyzers

Abhishek Soni, Siwei Ma, Karry Ocean, Kevan Dettelbach, Daniel Lin, Connor Rupnow, Mehrdad Mokhtari, Christopher Waizenegger, Giuseppe Crescenzo, Curtis Berlinguette

353

Downloads

Earth, Space, and Environmental Chemistry

Metal exposure profiles at metal-contaminated sites in rivers across Japan

Yuichi Iwasaki, Wataru Naito

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Energy

Transport characterization of solid-state Li2FeS2 cathodes from a porous electrode theory perspective

Tim Bernges, Lukas Ketter, Bianca Helm, Marvin Kraft, Kimberly See, Wolfgang Zeier

236

Downloads

Energy

DFT-based Polarizable Ion Models for Molten Rare-earth Chlorides: from Lanthanum to Europium

Kateryna Goloviznina, Maria-Chiara Notarangelo, Julien Tranchida, Emeric Bourasseau, Mathieu Salanne

143

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Catalysis

Material sustainability evaluation of electrocatalysts in early-stage development

Lisa Heymann, Andrea Schreiber, Christian Pithan, Christoph Baeumer, Felix Gunkel

108

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Theoretical and Computational Chemistry

Discriminant Analysis Optimizes Progress Coordinate in Weighted Ensemble Simulations of Rare Event Kinetics

Praveen Ranganath Prabhakar, Dhiman Ray, Ioan Andricioaei

170

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Analytical Chemistry

Glycan Mixture Analysis by Kernel Component Composition for Matrix Factorization

Pengyu Hong, Chaoshuang Xia, Yang Tang, Juan Wei, Cheng Lin

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Catalysis

The Asymmetric Olefinative Conjugate Addition

Francesco Vaghi, Piero Soppelsa, Klaus Wurst, Licini Giulia, Manuel Orlandi

629

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Inorganic Chemistry

Catch & Release of Al(I) at a Zinc Bis-Amide

Fabian Dankert, Enric Sabater, Pedro Salvador, Eva Hevia

199

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Energy

Techno-economic analysis and optimisation of grey and green methanol synthesis using flowsheet automation and surrogate modelling

Anders Andreasen, Jasper van Baten

102

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Inorganic Chemistry

Redox Tuning of Metals with High Coordination Numbers: Quantifying Systematic Charge Density Effects of Co-encapsulated Cations

Julie Leseberg, Thaige Gompa, Emily Mikeska, Allen Oliver, Victor Day, Henry La Pierre, James Blakemore

106

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Nanoscience

Microneedles loaded with lipid nanocarriers for local treatment of vulvovaginal candidiasis

Paarkavi Udayakumar, Nataša Škalko-Basnet, Cristhian Fernando Salas Cotaquispe, Lisa Myrseth Hemmingsen, Georgios Sotiriou, Juan Du, Alexandra Teleki

126

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Inorganic Chemistry

Elastic frustration affecting multi-step spin crossover behaviour in two differently interpenetrated FeII-dicyanoargentate 3D Hofmann coordination polymers

ARINDAM GUPTA, ABHIK PAUL, DIBYA JYOTI MONDAL, SANJIT KONAR

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Theoretical and Computational Chemistry

Nuclear Quantum Effects in Chemical Bonding Theory: Inter/Intramolecular Hydrogen-Bonding Interactions

Kohei Motoki, Hirotoshi Mori

103

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Catalysis

Visible light-mediated synthesis of 1,3-benzothiazoles: A comprehensive review

Modulable supramolecular hydrogels via co-assembly using cyclic dipeptides: Influence of one methyl group

Yuki Shintani, Sayuri L. Higashi, Aya Shibata, Koichiro M. Hirosawa, Kenichi G.N. Suzuki, Shin-ichiro Kawano, Hiroshi Katagiri, Masato Ikeda

161

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Theoretical and Computational Chemistry

Correlating molecular structure and self-assembly mechanism via Temporal Analysis of Multidimensional Chemical Interactions Space: Understanding the difference between assembly behaviors of isomeric peptides in water

Sangeeta Das, Rumela Adhikary, Snehamay Bagchi, Argha Chakraborty, Avisek Das

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Catalysis

An Automated Pynta-based Curriculum for ML-Accelerated Calculation of Transition States

Trevor Price, Saurabh Sivakumar, Matthew S. Johnson, Judit Zádor, Ambarish Kulkarni

120

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Inorganic Chemistry

Metal-Ligand Cooperativity Enables Zero-Valent Metal Transfer

Martin-Louis Riu, Jing-Ran Shan, K. N. Houk, Matthew Nava

210

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Nanoscience

Illuminating the impact of non-aqueous solvents on optical trapping

Brandon Reynolds, Matthew Crane

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Materials Chemistry

Chemical substitution and band gap tunability in chiral Ag3Au(Se,Te)2 solid solutions

Juyeon Won, Martin Gutierrez-Amigo, Akhila Mattapalli, Mohammad A. Ali, Daniel P. Shoemaker

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Catalysis

Dissolved Oxygen Redox as the Source of Hydrogen Peroxide and Hydroxyl Radical in Sonicated Emulsive Water Microdroplets

Abdelilah Asserghine, Aravind Baby, Jeanne N’Diaye, Adolfo I. B. Romo, Supriya Das, Joaquín Rodríguez-López

227

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Physical Chemistry

Anions in corrosion: Influence of polymer electrolytes on the interfacial ion transfer kinetics of Cu at Au(111) surfaces

Kira Thurman, Caitlyn Cannan, Raj Shekhar, Yang Zhao, Shannon Boettcher, Paul Kempler

166

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Theoretical and Computational Chemistry

Exploring Atom-Pairwise and Many-Body Dispersion Corrections for the BEEF-vdW Functional

Elisabeth Keller, Volker Blum, Karsten Reuter, Johannes T. Margraf

122

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Nanoscience

Alternate InP Synthesis with Aminophosphines: Solution-Liquid-Solid Nanowire Growth

Helen Larson, Zhixing Lin, Francois Baneyx, Brandi Cossairt

174

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Physical Chemistry

Surface chemistry in Atomic Layer Deposition of Gallium Nitride from Triethylgallium and Ammonia studied by mass spectroscopy

Houyem Hafdi, Pamburayi Mpofu, Alex Moberg Byam, Henrik Pedersen

156

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Earth, Space, and Environmental Chemistry

Harnessing Oxidized Amines as Robust Sorbents for Carbon Capture

Sijing Meng, Tristan Lambert, Phillip Milner

195

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Materials Chemistry

Engineering Photoswitching Dynamics in 3D Photochromic Metal-Organic Frameworks through Metal-Organic Polyhedron Design

Eunji Jin, Volodymyr Bon, Shubhajit Das, A. D. Dinga Wonanke, Martin Etter, Martin A. Karlsen, Ankita De, Nadine Bönisch, Thomas Heine, Stefan Kaskel

197

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Materials Chemistry

Ultrafast Hot Carrier Cooling Enables van der Waals Photodetectors at Telecom Wavelengths

Zhouxiaosong Zeng, Yufan Wang, Patrick Michel, Fabian Strauß, Xiao Wang, Kai Braun, Marcus Scheele

125

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Theoretical and Computational Chemistry

Can SCF and ROKS DFT-based methods predict the inversion of the singlet-triplet gap in organic molecules?

Danillo Valverde, Gaetano Ricci, Juan Carlos Sancho García, David Beljonne, Yoann Olivier

367

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Theoretical and Computational Chemistry

Examining proton conductivity of metal-organic frameworks by means of machine learning

Ivan Dudakov, Sergei Savelev, Iurii Nevolin, Artem Mitrofanov, Vadim Korolev, Yulia Gorbunova

226

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Theoretical and Computational Chemistry

A DFT analysis for synthesizing vitamin A

Tianyou Huang, Jesus Valdiviezo

178

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Biological and Medicinal Chemistry

In Silico Enabled Discovery of KAI-11101, a Preclinical DLK Inhibitor for the Treatment of Neurodegenerative Disease and Neuronal Injury

H. Rachel Lagiakos, Yefen Zou, Hideyuki Igawa, Eric Therrien, Morgan Lawrenz, Mitsunori Kato, Mats Svensson, Felicia Gray, Kristian K. Jensen, Markus K. Dahlgren, Robert D. Pelletier, Karen H. Dingley, Jeffrey A. Bell, Zhijian Liu, Yuansong Jiang, Hua Zhou, Robert J. Skene, Zhe Nie

1,285

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Materials Chemistry

Divergent Activity Shifts of Sn-Based Catalysts for Electrochemical CO2 Reduction: pH-Dependent Behavior of Single-Atom vs. Polyatomic Structures

Yuhang WANG, Di Zhang, Bin Sun, Xue Jia, Linda Zhang, Hefeng Cheng, Jun Fan, Hao Li

289

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Catalysis

Unusual Hydrogen-mediated Oxidation in Doped Ceria Systems: Operando Insights

Vipin Kamboj, Soham Raychowdhury, chinmoy ranjan

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Chemical Education

The Chemistry of Henna: A Module for High School Students

Shoshana Williams, Eric Appel

270

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Energy

Fluid dynamic study of cyclonic separators to oil wells through CFD techniques

Edson Segantine, Daniel Ribeiro, Fabio Pereira

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Catalysis

In situ neutron reflectometry reveals the interfacial microenvironment driving electrochemical ammonia synthesis

Valerie Anne Niemann, Mathieu Doucet, Peter Benedek, Niklas Henrik Deissler, Jon Bjarke Valbaek Mygind, Sang-Won Lee, Isabela Rios Amador, Wrayzene Willoughby, Ib Chorkendorff, Adam Nielander, William Tarpeh, Thomas Jaramillo

421

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Biological and Medicinal Chemistry

Molecular rotors are loud, highly photostable, NIR/SWIR-active molecular optoacoustic contrast agents

Markus Müller, Abha Valavalkar, Vipul Gujrati, Jan P. Prohaska, Divyesh Shelar, Michaela Kaltenegger, Benjamin Dietzek- Ivanšić, Vasilis Ntziachristos, Oliver Thorn-Seshold

257

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Analytical Chemistry

Elucidating structures from spectra using multimodal embeddings and discrete optimization

Adrian Mirza, Kevin Maik Jablonka

506

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Nanoscience

Long-distance charge transport between cytochrome c and complex III is mediated by protons and reactive oxygen species

Anna Lagunas, Alexandre M. J. Gomila, Alba Nin-Hill, Alejandra Guerra-Castellano, Gonzalo Pérez-Mejías, Josep Samitier, Carme Rovira, Miguel A. De la Rosa, Irene Díaz-Moreno, Pau Gorostiza

165

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Physical Chemistry

On the Effect of Gold Substrate on the Interface Between Graphene Monolayer and an Ionic Liquid

Nicolas Gaudy, Mathieu Salanne, Céline Merlet

128

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Analytical Chemistry

Discovery of Fluorotelomer Sulfones in the Blubber of Greenland Killer Whales (Orcinus Orca)

Mélanie Z. Lauria, Xiaodi Shi, Faiz Haque, Merle Plassmann, Anna Roos, Malene Simon, Jonathan P. Benskin, Karl J. Jobst

165

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Theoretical and Computational Chemistry

Density Functional Theoretical method for modelling Cobalt-doped g-C3N4 sensor for detecting aniline - a cancer biomarker

Sneha Mohanan K, Dhilshada. V. N, Mausumi Chattopadhyaya

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Latest Content

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Improving hydrogen generation from biomass and solid waste by combining sonophotocatalysis through carbon-based materials: challenges and future perspectives

An ESIPT-active ɑ-naphtholphthalein-DAMN hydrazone as chromo-fluorogenic tweezers for fast detection of Al3+ ions

Multi-Resonance 1,4-BN-Heteroarene for Filterless Narrowband Photodetector

Environmental Photosensitizers Can Exhibit Enhanced Actinic Absorption in Microhydrated Clusters Compared to Solution

Enabling stability at a high working voltage of a P2-Na0.85Li0.17Ni0.21Mn0.64O2 sodium-ion battery cathode via utilization of succinic anhydride as an electrolyte additive

Design of a Low-Cost Ultrasonic Testing Instrument for Battery Metrology

Mechanism behind oxidase activity of cellulose-active AA10 lytic polysaccharide monooxygenases

Physics-assisted machine learning for slurry drying simulation in manufacturing process of battery electrodes: A hybrid time-dependent VGG16-DEM model

Large-scale stretchable neuromorphic circuits for on-body edge processing of sensory data

First-Principles Molecular Dynamics with Potential and Charge Fluctuations Applied to Au(111) in Alkaline Solutions

Structural Characterization of Dimeric Perfluoroalkyl Carboxylic Acid Using Experimental and Theoretical Ion Mobility Spectrometry Analyses

Simplified carbonylation catalyst based on [Co2(CO)8] and coordinating solvents for the carbonylation of β-lactones and α,β-unsaturated acids to cyclic anhydrides

Potential of sorption-enhanced ammonia synthesis – An equilibrium and reactor modeling study

MacroSimGNN: Efficient and Accurate Calculation of Macromolecule Pairwise Similarity via Graph Neural Network

Design of radionuclide separations based on MD simulations

Computational ab initio approaches for area-selective atomic layer deposition: methods, status and perspectives

Predicting the Morphology of Cobalt, Copper, and Ruthenium on TaN for Interconnect Metal Deposition

Enzymatic Cleanup of Formaldehyde in Aqueous Solutions

Evaluation of Hydrophobicity in Micropores of Nanostructured Metal-Organic Framework Materials from a Unified Isotherm Analysis

Pore Network Tortuosity Controls Fast-Charging in Supercapacitors

RandomNets Improve Neural Network Regression Performance via Implicit Ensembling

Room-temperature barocaloric effect in [Fe(pap 5NO2)2] spin-crossover material

Finding Potentially Erroneous Entries in METLIN SMRT

Demonstrating faster multi-label grey-level analysis for crack detection in ex-situ & operando micro-CT images of NMC electrode

A Simplified Model of Iterative Compound Optimization

Synthesis and Evaluation of Kdo Derivatives to Perturb Escherichia coli Lipopolysaccharide Biosynthesis

Operando NMR quantifies liquid product, water crossover and carbonates for electrochemical CO2 reduction

Machine learning for transition state geometry prediction

Stepwise and Reversible Assembly of 2Fe–2S Rhombs to 8Fe–8S Clusters and Their Topological Interconversions

Spectroelectrochemistry with Hydrogen-Doped Indium Oxide Electrodes Monitors Electron and Hole Injection into PbS Quantum Dots

Biological Evaluation of Cleavable Linkers in Exatecan-Based Antibody-Drug Conjugates: A Comparative Study of DXd and Exo-Linker Platforms

High-resolution tuning of non-natural and cyclic peptide folding landscapes against NMR measurements using Markov models and Bayesian Inference of Conformational Populations

Predicting the electron density of charged systems using machine learning

From Slit Pores to 3D Frameworks: Advances in Molecular Modeling of Adsorption in Nanoporous Carbons

Design of Enaminitrile Switches with Enhanced Protofluorochromic Properties

Programmable Metal Arrangements in Metal-Organic Polyhedra and Frameworks

Linear-Scaling Local Natural Orbital-based Full Triples Treatment in Coupled-Cluster Theory

pyGlobOpt: Parallel Global Optimization Software for Nanoclusters, Materials, and Beyond

Steering towards safe self-driving laboratories

Repurposing Lateral Flow Assays as a Versatile and Rapid Characterization Tool for Bioconjugation of Nanoparticles

Thiazole Orange as fluorescent marker for the detection and quantification of dsDNA

Surface state of NiOOH under oxidative conditions: Can dopants induce surface oxidation?

Amyloid Capture and Aggregation Inhibition by Human Serum Albumin

N-Heterocyclic Carbene-Based Copolymers for Templated Synthesis and Stabilization of Gold Nanoparticles

Colloidal Liquid Crystalline Phases of Metal Halide Perovskites with Precisely Adjustable Band Gaps: Polarized Photoluminescence and Polarization-Dependent Photocurrents from Semiconductors with Self-Assembled Ordered Superstructures

A Data-Driven Platform for Automated Characterization of Polymer Electrolytes

Biocompatibility of Nanomaterials in Medical Applications

Molecular dynamics simulation of fibronectin adsorption on peptoid brushes

Stereoselective Suzuki Reactions by Overcoming Rh-Catalyst Memory Effects

Times are changing but order matters: Transferable prediction of small molecule liquid chromatography retention times

Indoor Surface Emissions of Volatile Organic Compounds induced by Germicidal UV (222 & 254 nm) Illumination.

NiFe on CeO2, TiO2 and ZrO2 Supports as Efficient Oxygen Evolution Reaction Catalysts in Alkaline Media

Heteronuclear Parahydrogen-Induced Hyperpolarization via Side Arm Hydrogenation

Unusual high fluorescence of a 7,7'-diazaisoindigo derivative: a photophysical study

Accounting for the Vibrational Contribution to the Configurational Entropy in Disordered Solids with Machine Learned Forcefields: A Case Study of Garnet Electrolyte Li7La3Zr2O12

3D Printable Polymer Foams with Tunable Expansion and Mechanical Properties Enabled by Catalyst-Free Dynamic Covalent Chemistry

Machine-learning-guided design of electroanalytical pulse waveforms

Diazomethyl-λ3-iodane Meets Aryne: Dipolar Cycloaddition and C-to-N Iodane Shift Leading to Indazolyl-λ3-iodanes

Photocatalytic Branched Allylic C-H Oxygenation of Terminal Alkenes with Free Oxygen-Based Nucleophiles

Using Prototypical Oil and Gas Sites to Model Methane Emissions in Colorado’s Denver-Julesburg Basin Using Mechanistic Emission Estimation Tool

Closed-Loop Navigation of a Kinetic Zone Diagram for Redox-Mediated Electrocatalysis Using Bayesian Optimization, a Digital Twin, and Automated Electrochemistry

The Interplay of Ion Mobility Mass Spectrometry and Computational Modelling for Structure Elucidation of Small Molecules: An Upper-Level Undergraduate Experiment

Molecular dynamics of core-shell micelles interaction with anticancer drugs and corona proteins.

Capacity Decay in LiNiO2: An Atomistic Kinetic Picture

On the connection between the Exact Factorization and the Born-Huang representation of the molecular wavefunction

Atomic Energy Accuracy of Neural Network Potentials: Harnessing Pre-training and Transfer Learning

An Implementation of DMET-CCSD(T) in Water Clusters: Reduced Scaling and Quality of Relative Energies

Surface Engineering for Enhanced Perovskite Solar Cells: Fullerene-Mediated Trap State Formation on CsPbI3 (001) Surface

Autoclave reactor synthesis of upconversion nanoparticles: unreported variables and safety considerations

Diffusion Generative Models for Designing Efficient Singlet Fission Dimers

A Universal Foundation Model for Transfer Learning in Molecular Crystals

A printed gate controlled electrochemical capacitor-diode (G-CAPode) for AC filtering applications

Imaging of guest molecule adsorption onto 2D covalent organic frameworks by scanning tunneling microscopy

Boron in my mind: A comprehensive review of the evolution and State-of-the-Art of the diverse syntheses of 4-borono-L-phenylalanine, the leading agent for boron neutron capture therapy

Untangling Sources of Error in the Density-Functional Many-Body Expansion

Rational Design of PROTAC Linkers Featuring Ferrocene as a Molecular Hinge to Enable Dynamic Conformational Changes

Synthesis and Coordination Chemistry of an Integrated Binucleating Ligand Based on Bidentate NacNac and NCN Pincer Frameworks

Charge Transfer and Recombination Pathways through Fullerene Guests in Porphyrin-based MOFs

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