Accurate and Reliable Prediction of Energetic and Spectroscopic Properties Via Electronic Structure Methods
Description:
Computational chemistry has led to the greater understanding of the molecular world, from the interaction of molecules, to the composition of molecular species and materials. Of the families of computational chemistry approaches available, the main families of electronic structure methods that are capable of accurate and/or reliable predictions of energetic, structural, and spectroscopic properties are ab initio methods and density functional theory (DFT). The focus of this dissertation is to …
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Date:
August 2013
Creator:
Laury, Marie L.
Partner:
UNT Libraries