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Analytical Chemistry

Peak2Patch: High-Fidelity Functional Group Identification Through Attention-based Fusion of Infrared and Mass Spectra

Philip Jacobson, Suhas Kumar, Raga Krishnakumar, Jeri Timlin

Materials Chemistry

Are Hemilabile Metal−Organic Frameworks Overlooked as Promising Water-Stable Adsorbents? Elucidating Their Physical and Hydrolytic Properties Using Machine-Learned Potentials

Yifei Yue, Athulya S. Palakkal, Duane N. Loh, Jianwen Jiang

Organic Chemistry

Borylation of Simple Arenes Enabled by π-Coordination

Yuichiro Mutoh, Relam Khalaf, Sobi Asako, Laurean Ilies

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

Biological and Medicinal Chemistry

Bayesian Illumination: Inference and Quality-Diversity Accelerate Generative Molecular Models

Jonas Verhellen

Biological and Medicinal Chemistry

Improving ADME Prediction with Multitask Graph Neural Networks and Assessing Explainability in Lead Optimization

Shoma Ito, Takuto Koyama, Shigeyuki Matsumoto, Ryosuke Kojima, Yuji Okamoto, Masataka Kuroda, Hitoshi Kawashima, Reiko Watanabe, Tomoki Yonezawa, Takaaki Sumiyoshi, Kazuyoshi Ikeda, Kenji Mizuguchi, Hiroaki Iwata, Yasushi Okuno

Materials Chemistry

Molecular Modifications of Crystalline Poly(triazine imide) for Advancing its Structure-Property Relationships in Light-Driven Catalysis

Scott McGuigan, Carrie Donley, Erika Ortiz, Shaun O'Donnell, Magnus Pauly, Eric Stach, Paul Maggard

Inorganic Chemistry

Versatile Cell Design for Molten Fluoride Salt Spectroscopy: Investigating Metal-Ion Speciation in High-Temperature eutectic LiF-NaF-KF

Garrett LeCroy, Linu Malakkal, Michael Woods, Qiufeng Yang, Benjamin Beeler, Ruchi Gakhar

Inorganic Chemistry

Bipyridine-Functionalized Cd(II) Coordination Frameworks Based on Robust Cyclophosphazenes: Structural Engineering toward Enhanced Photocatalytic Activity

Elif Özcan, Yunus Zorlu

Cooperative Enhancement of Redox Catalysis by a Binucleated Divanadium Complex for Sustainable Oxidation

Simran Simran, Maxym Tansky, Seth Trabulsi, Liangzi Deng, Ching-Wu Chu, Andrew Ozarowski, Robert Comito

Polymer Science

Homolytic fracture of inorganic crystalline materials enhances the mechanochemical degradation of polypropylene

Adrian H. Hergesell, Stephan Popp, Raghavendra Meena, Claire L. Seitzinger, Carsten Sievers, Guanna Li, Ina Vollmer

Theoretical and Computational Chemistry

Explaining Blood-Brain Barrier Permeability by Synergistic Effect on Molecular Substructures

Hyeok Jae Lee, Ikhyeong Jun, Hyun Woo Kim

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