Access Type

Open Access Dissertation

Date of Award

January 2018

Degree Type


Degree Name




First Advisor

H. Bernhard Schlegel

Second Advisor

G. Andres Cisneros


Computational studies can assist chemists to interpret experimental observations and to predict the properties and behaviors of molecules. The work presented in this dissertation applies different computational methods to study the molecular properties and reaction paths for various inorganic and organic systems. The second and third chapters discuss the force field development using “Gaussian Electrostatic Model (GEM)” and its amenability for use in the AMOEBA force field. The forth and fifth chapters discuss the density functional theory (DFT) studies of photodissociation behaviors for inorganic molecules. The sixth chapter explores the oxidation mechanisms of ascorbic acid and its antioxidant properties in bioorganic systems using a variety of quantum mechanic methods. The last chapter discuss the Born-Oppenheimer molecular dynamics simulation for the isomerization and fragmentation of allene cation in the strong laser field.