Journal of Computational Chemistry

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Journal of Computational Chemistry Journal

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Mechanism and rate constants of the CH₂ + CH₂CO reactions in triplet and singlet states: A theoretical study. 40:387-399. 2019
Cytochrome P450 compound I in the plane wave pseudopotential framework: GGA electronic and geometric structure of thiolate-ligated iron(IV)-oxo porphyrin. 34:1647-1660. 2013
MDLab: A molecular dynamics simulation prototyping environment. 31:1345-1356. 2010
Quantum Chemical Modeling of Photoadsorption Properties of the Nitrogen-Vacancy Pint Defect in Diamond. 30:119-131. 2009
Methyl dynamics in crystalline amino acids: MD and NMR. 24:1052-1058. 2003
Performance of time-dependent density functional and green functions methods for calculations of excitation energies in radicals and for Rydberg electronic states. 24:692-700. 2003
Ab initio study of C₄H₃ potential energy surface and reaction of ground-state carbon atom with propargyl radical. 22:1522-1535. 2001
Ab initio study of C4H3 potential energy surface and reaction of ground-state carbon atom with propargyl radical. 22:1522-1535. 2001

International Standard Serial Number (ISSN)

0192-8651

Electronic International Standard Serial Number (EISSN)

1096-987X