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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|July 30, 2026
Mapping Trofinetide Polypharmacology in Rett Syndrome: A Multi-Stage Computational AnalysisLuis Felipe Hernández-Ayala, Gabriel Eduardo Guzmán-López, Annia GalanoJournal of Computational Chemistry|August 18, 2026
Physically Informed Population Initialization Improves Bonobo Optimizer Searches for Atomic Cluster Global MinimaBhrigu Chakraborty, Anakuthil AnoopJournal of Computational Chemistry|August 25, 2026
Theoretical Investigation on Pyrene-Based Self-Assembled Molecules Toward Efficient Interface Performance of Perovskite/Transparent ElectrodeYucheng Li, Jianbing Zhu, Zhiheng Li, et al.Journal of Computational Chemistry|September 20, 2022
Structural evolution and electronic properties of pure and semiconductor atom doped in clusters: Inn - , Inn Si- , and Inn Ge- (n = 3-16)Kai Wang, Lin Miao, Zezhao Jia, et al.Journal of Computational Chemistry|September 22, 2022
A coarse-grained approach to NMR-data-assisted modeling of protein structuresEmilia A Lubecka, Adam LiwoJournal of Computational Chemistry|September 22, 2022
A computational approach for modeling electronic circular dichroism of solvated chromophoresMarta Monti, Mauro Stener, Massimiliano AschiPageof 593