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Volume 4, Issue 1
Quantum Chemical Calculations of Warfarin Sodium, Warfarin and Its Metabolites

Emine Deniz (Çalisir) Tekin, Figen Erkoç, Ilkay Yildiz & Sakir Erkoç

Commun. Comput. Phys., 4 (2008), pp. 161-176.

Published online: 2008-04

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  • 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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@Article{CiCP-4-161, author = {Emine Deniz (Çalisir) Tekin, Figen Erkoç, Ilkay Yildiz and Sakir Erkoç}, title = {Quantum Chemical Calculations of Warfarin Sodium, Warfarin and Its Metabolites}, journal = {Communications in Computational Physics}, year = {2008}, volume = {4}, number = {1}, pages = {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. 

}, issn = {1991-7120}, doi = {https://doi.org/}, url = {http://global-sci.org/intro/article_detail/cicp/7785.html} }
TY - JOUR T1 - Quantum Chemical Calculations of Warfarin Sodium, Warfarin and Its Metabolites AU - Emine Deniz (Çalisir) Tekin, Figen Erkoç, Ilkay Yildiz & Sakir Erkoç JO - Communications in Computational Physics VL - 1 SP - 161 EP - 176 PY - 2008 DA - 2008/04 SN - 4 DO - http://doi.org/ UR - https://global-sci.org/intro/article_detail/cicp/7785.html KW - AB -

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. 

Emine Deniz (Çalisir) Tekin, Figen Erkoç, Ilkay Yildiz and Sakir Erkoç. (2008). Quantum Chemical Calculations of Warfarin Sodium, Warfarin and Its Metabolites. Communications in Computational Physics. 4 (1). 161-176. doi:
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