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JOURNAL OF COMPUTATIONAL CHEMISTRY
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Overview
publication venue for
Mechanism and rate constants of the CH
2
+ CH
2
CO 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 C
4
H
3
potential energy surface and reaction of ground-state carbon atom with propargyl radical
. 22:1522-1535.
2001
Ab initio study of C
4
H
3
potential energy surface and reaction of ground-state carbon atom with propargyl radical
. 22:1522-1535.
2001
Research
category
CHEMISTRY, MULTIDISCIPLINARY
Category
Identifiers
International Standard Serial Number (ISSN)
0192-8651
Electronic International Standard Serial Number (EISSN)
1096-987X
Other
journal abbreviation
J COMPUT CHEM