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Fall 2015

Momeni Taheri, Mohammad Reza

The first section of this thesis is concerned with the computational study of excited state properties of boron-dipyrromethene (BODIPY) organic dyes using ab initio and time-dependent density functional theory (TD-DFT) methods. Through a comprehensive benchmark of TD-DFT methods against...

Fall 2017

Gedik, Melis

The photostability of nucleic acid constituents is crucial in maintaining the integrity of our genetic code. This is achieved by the essential mechanism of ultrafast radiationless decay of the singlet excited state to the electronic ground state of nucleobases. While this mechanism provides...

Spring 2015

Sun, Shuai

In this thesis, we simulated the resonance Raman spectra of uracil and its derivatives, including 5-halogenated (F, Cl, Br) uracils and thymine, using the Herzberg-Teller short-time dynamics formalism. The electronic structure calculations are carried out using density functional theory (DFT) for...

Fall 2019

Wang, Zhibo

An interface between the non-adiabatic dynamics software Newton-X and the quantum chemistry software package Molpro has been created for select methods: second order local coupled cluster (LCC2), second order local algebraic diagrammatic construction (LADC(2)), and complete active space...

Fall 2012

Zaari, Ryan R

The intent of this study is to determine the feasibility of diatomics as molecular quantum computing candidates and shed insight into the use of such experimental laser pulse shaping methods to represent quantum logic gates. Four appropriate rovibrational states of model diatomic molecules are...

Fall 2013

Wong, Stephanie Y Y

Between the world of classical and quantum mechanics there lies a region where both are used to provide an accurate (quantum) but computationally tractable (classical) description of motion: semiclassical mechanics. The heart of semiclassical theory is the use of the classical path (or,...