Year: 2008
Communications in Computational Physics, Vol. 4 (2008), Iss. 1 : pp. 161–176
Abstract
The structural, vibrational and electronic properties of warfarin sodium, warfarin and its metabolites have been investigated theoretically by performing the molecular mechanics (MM+ force field), the semi-empirical self-consistent-field molecular-orbital (AM1), and density functional theory calculations. The geometry of the molecules have been optimized, the vibrational dynamics and the electronic properties of the molecules have been calculated in their ground state in gas phase.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/2008-CiCP-7785
Communications in Computational Physics, Vol. 4 (2008), Iss. 1 : pp. 161–176
Published online: 2008-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 16