2020
DOI: 10.3844/ajbsp.2020.17.25
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Theoretical Investigation of Two Antiemetic Drugs at DFT Level

Abstract: The geometries and the bonding properties have been predicted for two antiemetic drugs using Density Functional Theory method (DFT). Mulliken population and frontier molecular orbital analysis with the determination of the physicochemical properties was performed using the Amsterdam Density Functional package (ADF). To calculate the exchangecorrelation energy, the Generalized Gradient Approximation of Becke-Perdew (GGA-BP) was used. The most important finding is the still acceptable reliability of this method … Show more

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