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Journal of Computational Chemistry|January 27, 2025
Hybrid Unsupervised/Supervised Machine Learning for Identifying Molecular Structural Fingerprints From Ensemble PropertyArpan Choudhury, Debashree GhoshJournal of Computational Chemistry|January 27, 2025
Achieving Pressure Consistency in Mechanochemical Simulations of Chemical Reactions Under PressureJonas Bentrup, Rahel Weiß, Felix Zeller, et al.Journal of Computational Chemistry|January 26, 2025
Computational Insights Into Corrosion Inhibition Mechanism: Dissociation of Imidazole on Iron SurfaceWeina Zhao, Chang Shen, Anil Kumar Tummanapelli, et al.Journal of Computational Chemistry|February 21, 2025
First Principles Global Optimization Method From Parallel Tempering Molecular DynamicsGerald Geudtner, Andreas M KösterJournal of Computational Chemistry|February 26, 2025
Extending Chemoinformatics Techniques With JMolecular Energy: A Robust CDK-Based Force Field LibraryRami M AbdallahJournal of Computational Chemistry|January 22, 2025
Mfgnn: Multi-Scale Feature-Attentive Graph Neural Networks for Molecular Property PredictionWeiting Ye, Jingcheng Li, Xianfa CaiJournal of Computational Chemistry|January 13, 2025
Filling the Gap in and Evaluation for Saturated Fluorine-Containing Derivatives With Machine LearningOleksandr Gurbych, Petro Pavliuk, Dmytro Krasnienkov, et al.Journal of Computational Chemistry|March 20, 2025
Prediction of Activation Energies of Organic Molecules With at Most Seven Non-Hydrogen Atoms Using Quantum-Chemically Assisted MLK G Kalamatianos, Olga N FlengaJournal of Computational Chemistry|March 11, 2025
Quantum Chemical and Trajectory Surface Hopping Molecular Dynamics Study of Iodine-Based BODIPY PhotosensitizerMirza Wasif Baig, Marek Pederzoli, Mojmír Kývala, et al.Journal of Computational Chemistry|January 11, 2025
From Antipsychotic to Neuroprotective: Computational Repurposing of Fluspirilene as a Potential PDE5 Inhibitor for Alzheimer's DiseaseKunal Bhattacharya, Atanu Bhattacharjee, Manodeep Chakraborty, et al.Pageof 593