Optimized and Parallelized Implementation of the Electronegativity Equalization Method and the Atom-Bond Electronegativity Equalization Method – Mgr. Radka Svobodová-Vařeková, Ph.D.
Mgr. Radka Svobodová-Vařeková, Ph.D.
Advanced ('rigorózní') thesis
Optimized and Parallelized Implementation of the Electronegativity Equalization Method and the Atom-Bond Electronegativity Equalization Method
Optimized and Parallelized Implementation of the Electronegativity Equalization Method and the Atom-Bond Electronegativity Equalization Method
Abstract:
Nejčastěji používanými metodami pro výpočet náboje atomů v rámci molekuly jsou ab-initio kvantově mechanické metody. V nedávné době byly vyvinuty rychlejší metody pro výpočet náboje - eqalizační metody EEM (electronegativity equalization method) a ABEEM (atom-bond electronegativity equalization method), které jsou založeny na DFT (density functional theory). V této práci byly metody EEM a ABEEM implementovány …moreAbstract:
The most common way to calculate charge distribution in a molecule is ab-initio quantum mechanics. Some faster alternatives to quantum mechanics have also been developed, so called equalization methods EEM (electronegativity equalization method) and ABEEM (atom-bond electronegativity equalization method), which are based on density functional theory. In this work, the EEM and ABEEM methods were implemented …more
Language used: Czech
Date on which the thesis was submitted / produced: 18. 4. 2006
Identifier:
https://is.muni.cz/th/v6ulq/
Thesis defence
- Date of defence: 22. 5. 2006
Citation record
ISO 690-compliant citation record:
SVOBODOVÁ-VAŘEKOVÁ, Radka. \textit{Optimized and Parallelized Implementation of the Electronegativity Equalization Method and the Atom-Bond Electronegativity Equalization Method}. Online. Brno: Masaryk University, Faculty of Science. 2006. Available from: https://theses.cz/id/jqune2/.
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Institution archiving the thesis and making it accessible: Masarykova univerzita, Přírodovědecká fakultaMasaryk University
Faculty of ScienceAdvanced ('rigorózní řízení') programme / field:
Chemistry / Physical Chemistry
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