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Journal of Computational Chemistry|June 7, 2007
The Jahn-Teller effect of the Cr(2+) ion in aqueous solution: Ab initio QM/MM molecular dynamics simulationsChinapong KritayakornupongJournal of Computational Chemistry|September 14, 2004
PM3-compatible zinc parameters optimized for metalloenzyme active sitesEdward N Brothers, Dimas Suarez, David W Deerfield, et al.Journal of Computational Chemistry|June 6, 2026
Jahn-Teller Distortions in Pseudo-Octahedral Low-Spin Ni(III) Complexes With O,O or N,N Bidentate Ligands: A DFT StudyJeanet ConradieJournal of Computational Chemistry|June 6, 2026
Generalized Turnstile Rotation: Formulation, Visualization, Workflow Implementation, and Application for Modeling Polytopal RearrangementsYunwen Tao, Xianlong Wang, Wenli Zou, et al.Journal of Computational Chemistry|April 13, 2026
Aromaticity-Induced Spin State Switching and High-Spin States in Non-Alternant PolyradicalsSergi Betkhoshvili, Ibério de P R Moreira, Jordi Poater, et al.Journal of Computational Chemistry|April 17, 2026
A Computational Modeling of ADLumin Chemiluminescence: Oxygenation and Dioxetanone FormationCarly Wickizer, Chance Lander, Zheng Pei, et al.Journal of Computational Chemistry|April 22, 2026
The Reactivity of Bispidine Ligand Based Iron(IV) and Iron(V) Oxido Species for the Demethylation of Acetic AcidGunasekaran Velmurugan, Peter CombaJournal of Computational Chemistry|May 4, 2026
dmf-g16: A Gaussian Wrapper for Reliable Double-Ended Transition-State Searches With Native Input FormatsShin-Ichi Koda, Shinji SaitoJournal of Computational Chemistry|May 7, 2026
CRISP: Enhancing ASE Workflows With Advanced Molecular Simulation Post-ProcessingIndranil Saha, Daniel Willimetz, Lukáš GrajciarJournal of Computational Chemistry|May 7, 2026
GMMLP: An Efficient Software for Searching the Global-Minimum of Clusters Accelerated by Using the Machine Learning PotentialsYang-Yang Zhang, Yu Cheng, Shu-Wen ZhangPageof 598