Browsing Faculty of Graduate Studies Online Theses by Subject "Density Functional Theory"
Now showing items 1-4 of 4
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Insights into the Electronic Nature of the Iron Porphyrin Framework: A Computational Study
(2015-03-13)Density functional theory, a quantum mechanical based electronic structure method, is used to investigate iron porphyrin systems. Specific interest in the electronic structure of the heme group in myoglobin and hemoglobin ... -
NEW IMPLEMENTATION OF THE EXCHANGE-HOLE DIPOLE MOMENT DISPERSION METHOD FOR LARGE-SCALE MATERIALS SIMULATIONS
(2023-04-28)Intermolecular interactions are the forces that exist between molecules and are fundamental to many aspects of chemistry and the natural sciences, including the determination of the phases of matter. A correct theoretical ... -
Physics in High Electric Fields
(2016-09-29)This thesis is a theoretical study on the effects of high electrostatic fields, fields of the order of Volts per Angstrøm, on the structure and stability of water, MgO, ZnO, and Si nanoclusters. A high electrostatic field ... -
Stereochemical Aspects in the Interrupted Nazarov Reaction of Allenyl Vinyl Ketones: A Computational Study
(2014-07-24)Transition state models are often invoked to explain stereochemical outcomes in chemical reactions. The relevance of these models to correctly predict these outcomes can be further validated by studying reactions where ...