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Journal of Computational Chemistry|February 16, 2026
Construction of Potential Energy Surfaces for Reactions With Post-Transition State Bifurcations Using Principal Component AnalysisYumeng Cao, Wang-Yeuk Kong, Dean J TantilloJournal of Computational Chemistry|November 27, 2025
Study on the Properties of VC(111) and Diamond(111) Interfaces Based on First-Principles CalculationsXingzhi Pang, Lang Su, Weipei Qin, et al.Journal of Computational Chemistry|December 3, 2025
Efficient High-Level Quantum Chemical Exploration of Clathrate Hydrates via FragmentationSubodh S Khire, Nityananda Sahu, Takahito NakajimaJournal of Computational Chemistry|December 23, 2024
Computing Accurate & Reliable Rovibrational Spectral Data for Aluminum-Bearing MoleculesC Zachary Palmer, Rebecca A Firth, Ryan C FortenberryJournal of Computational Chemistry|December 26, 2024
Machine Learning Prediction of Physicochemical Properties in Lithium-Ion Battery Electrolytes With Active Learning Applied to Graph Neural NetworksDebojyoti Das, Debdutta ChakrabortyJournal of Computational Chemistry|December 22, 2024
Additive CHARMM Force Field for Pterins and FolatesElsa Balduzzi, Wenlu Yin, Jean-Christophe Lambry, et al.Journal of Computational Chemistry|December 20, 2024
Comprehensive Analysis of Deuterium Isotope Effects on Ionic H3O+…π Interactions Using Multi-Component Quantum Mechanics MethodsTaro Udagawa, Yusuke Kanematsu, Takayoshi Ishimoto, et al.Journal of Computational Chemistry|January 11, 2025
Extending the MST Model to Large Biomolecular Systems: Parametrization of the ddCOSMO-MST Continuum Solvation ModelR D Cunha, S Romero-Téllez, F Lipparini, et al.Journal of Computational Chemistry|January 11, 2025
A Cost-Effective Computational Strategy for the Electronic Layout Characterization of a Second Generation Light-Driven Molecular Rotary Motor in SolutionRaoul Carfora, Federico Coppola, Paola Cimino, et al.Journal of Computational Chemistry|January 13, 2025
Suitability of Available Interatomic Potentials for Sn to Model Its 2D AllotropesMarcin MaździarzPageof 598