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Journal of Computational Chemistry|June 25, 2026
The Anionic States of Ubiquinone Characterized by Second-Order Approximate Coupled-Cluster TheoryMauro Gascón, Robin E Moorby, Thomas-C JagauJournal of Computational Chemistry|June 24, 2026
Hydrogen Bond Energy Estimation in Large Molecular Clusters via the Method of Synergistic Cyclic Cooperativity: A Software Update H-BEE 2.0Ayush Shivhare, Mini Bharati Ahirwar, Subodh S Khire, et al.Journal of Computational Chemistry|July 4, 2026
Quadruple Bonding of Alkaline Earth Atoms in AeCLi4 (Ae = Be - Ba) ComplexesYahui Li, Chengxiang Ding, Sudip Pan, et al.Journal of Computational Chemistry|July 3, 2026
Electric-Field Effects on Structure and Conductance in a Cytochrome b562 JunctionGowtham Nirmal Jonnalagadda, Zdenek FuteraJournal of Computational Chemistry|July 3, 2026
Quantum Chemistry Study of Luminescence Quenching in the Eu3+@UiO-67 Sensor Induced by Ag+ IonsYoslainy Echevarria-Valdés, Yoan Hidalgo-Rosa, Eduardo Schott, et al.Journal of Computational Chemistry|July 7, 2026
Computational Analysis of the (4+3) Cycloaddition Reaction of a Sulfoximine-Stabilized Oxyallylic Cation With FuranMary J Richardson, Kurt R Brorsen, Michael HarmataJournal of Computational Chemistry|November 22, 2017
On the isotropy of induced multipole moments in heavy ion complexesMichael TrummJournal of Computational Chemistry|July 4, 2023
High-throughput screening of spin states for transition metal complexes with spin-polarized extended tight-binding methodsHagen Neugebauer, Benedikt Bädorf, Sebastian Ehlert, et al.Journal of Computational Chemistry|December 14, 2011
Evaluation of protein-ligand binding free energy focused on its entropic componentsShuntaro Chiba, Yuichi Harano, Yuich Harano, et al.Journal of Computational Chemistry|November 1, 2018
Performance of density functional theory for describing hetero-metallic active-site motifs for methane-to-methanol conversion in metal-exchanged zeolitesNaveen K Dandu, Olajumoke Adeyiga, Dipak Panthi, et al.Pageof 598