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Journal of Computational Chemistry|September 11, 2025
Comprehensive DFT and SCAPS-1D Study of Structural, Electronic, Optical, Mechanical, Phonon, Thermoelectric, and Photovoltaic Properties of Lead-Free Z3BrO (Z = K, Rb, Cs, and Fr) Anti-PerovskitesRifat Rafiu, Md Sakib Hasan Saikot, Imtiaz Ahamed Apon, et al.Journal of Computational Chemistry|August 14, 2025
Vibronic Coupling in Formamide Radical Cation: A Full Dimensional Quantum Mechanical StudyYarram Ajay Kumar, Mamilwar Rani, Susanta MahapatraJournal of Computational Chemistry|February 9, 2026
A Thorough Systematic Conformational Study of an Experimentally Known Lantern-Like SuperphaneAndrzej Eilmes, Mirosław JabłońskiJournal of Computational Chemistry|February 17, 2026
Machine Learning Accelerated Global Search for Adsorption Geometries of Merocyanine Molecule on Hexagonal Boron NitrideRitu Tomar, Thomas BredowJournal of Computational Chemistry|November 16, 2022
Adaptive regularized Gaussian process regression for application in the context of hydrogen adsorption on graphene sheetsGunnar Schmitz, Bastian SchniederJournal of Computational Chemistry|November 18, 2022
Binding of human ACE2 and RBD of Omicron enhanced by unique interaction patterns among SARS-CoV-2 variants of concernSeonghan Kim, Yi Liu, Matthew Ziarnik, et al.Journal of Computational Chemistry|January 31, 2026
A Fast and Accurate Semi-Empirical Approach for Hydrogen-Exchange Kinetic Isotope Effect EvaluationMikhail Rudenko, Artem Eliseev, Artem Mitrofanov, et al.Journal of Computational Chemistry|February 3, 2026
New Optimized Parameters of Extended Tight-Binding Method Ln-xTB (Ln = La-Lu) to Explore Lanthanide Molecular ChemistryYang-Yang ZhangJournal of Computational Chemistry|February 3, 2026
Conformal Coordinates for Molecular Geometry: From 3D to 5DJesus Camargo, Carlile Lavor, Michael SouzaJournal of Computational Chemistry|July 30, 2025
Feasibility of Combining Biomolecular Conformational Sampling Techniques for Molecular Dynamics SimulationJinzen Ikebe, Hidetoshi KonoPageof 598