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Journal of Computational Chemistry|November 15, 2006
Towards design of the smallest planar tetracoordinate carbon and boron systemsB Sateesh, A Srinivas Reddy, G Narahari SastryJournal of Computational Chemistry|April 4, 2007
Inductive effects in radicals calculated from DFT energies; substituted bicyclo[2.2.2]octan-1-yloxy radicalsStanislav Böhm, Otto ExnerJournal of Computational Chemistry|August 1, 2007
Thermodynamic calculations for molecules with asymmetric internal rotors. II. Application to the 1,2-dihaloethanesBryan M Wong, Maria M Fadri, Sumathy RamanJournal 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 CombaPageof 595