Bookcover of AB INITIO and DFT Studies of Properties of Pyrimethamine-Sulfadoxine
Booktitle:

AB INITIO and DFT Studies of Properties of Pyrimethamine-Sulfadoxine

Ab initio and DFT study of Some Malaria Drugs

LAP LAMBERT Academic Publishing (2015-07-22 )

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ISBN-13:

978-3-659-75046-5

ISBN-10:
3659750468
EAN:
9783659750465
Book language:
English
Blurb/Shorttext:
We have used AB initio and DFT Studies of the physico-chemical Properties of the malaria drugs Pyrimethamine and Sulfadoxine. In the first part,we have briefly look on the history of malaria, its cause and its effects to the society. The Raman Effect, the Raman Intensity and the variation of the total electron energy with polarizability and dipole moment have equally been studied. Also polarizability and hyperpolarizability are very useful in Pharmacology where they are used as descriptors in quantitative structural activity relationship (QSAR) and drug design. In next part, we have first of all presented an introductory over view of the theory underlying ab-initio electronic structure methods and density functional theory method. Secondly, we have described briefly the computer code used in obtaining the results we have presented in this work, geometric optimization and frequency optimization. Finally, in the last part we have presented and discussed the results.
Publishing house:
LAP LAMBERT Academic Publishing
Website:
https://www.lap-publishing.com/
By (author) :
Ejuh Geh, Ndjaka Jean Marie
Number of pages:
136
Published at:
2015-07-22
Stock:
Available
Category:
Theoretical physics
Price:
61.90 €
Keywords:
DFT, Thermodynamics Properties, Malaria Drugs, RHF, Polarizability, Hyperpolizability, Vibration Spectra, HUMO -LUMO Molecular Orbitals, Dipole moment

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