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Journal of Computational Chemistry|June 20, 2025
A Study on the Aggregation and Dehydration Behavior of Aqueous Boric Acid Solutions Confined in Carbon NanotubesYanan Wu, Fayan Zhu, Ruirui Liu, et al.Journal of Computational Chemistry|June 18, 2025
Ranking the Properties Important for Understanding Noncovalent Bond StrengthSteve ScheinerJournal of Computational Chemistry|June 17, 2025
Multi-Task Learning in Homogeneous Catalysis: A Case Study for Predicting the Catalytic Performance in Ethylene PolymerizationZubair Sadiq, Wenhong Yang, Weisheng Yang, et al.Journal of Computational Chemistry|October 14, 2025
Machine Learning-Driven Molecular Dynamics Study of LiF-SmF3 Molten SaltsFei Liu, Kailei Sun, Xu WangJournal of Computational Chemistry|November 4, 2025
Grand-Canonical DFT Study of Potential-Induced Charge Redistribution at the Metal/Graphene/Electrolyte InterfaceDmitry V Gordienko, Vitaly A Kislenko, Sergey V Pavlov, et al.Journal of Computational Chemistry|October 20, 2025
A Review of Global Optimization Methods for Molecular Structures: Algorithms, Applications and PerspectivesJorge Alberto Sanchez Alvarez, Patrizia CalaminiciJournal of Computational Chemistry|June 27, 2025
Iterative Implementation of the Dipole Interaction Model for Atomic PolarizabilitiesRaphael F Ligorio, Leonardo H R Dos Santos, Anna KrawczukJournal of Computational Chemistry|June 26, 2025
pyHRSOA and pyTHSOA: Postprocessing Codes for the Computation of Second and Third-Order Scattering Optical ActivitiesAndrea Bonvicini, Benoît ChampagneJournal of Computational Chemistry|June 26, 2025
Evaluation of Physics-Based Protein Design Methods for Predicting Single Residue Effects on Peptide Binding SpecificitiesMerve Ayyildiz, Jakob Noske, Florian J Gisdon, et al.Journal of Computational Chemistry|June 30, 2025
Unlocking the Conformational Secrets of DYRK1A Kinase With Computational Microscope: Exploring Phosphorylation-Driven Structural DynamicsKapil Dattatray Ursal, Md Fulbabu Sk, Subhasmita Mahapatra, et al.Pageof 598