Thesis (Ph. D.)--University of Rochester. Department of Physics and Astronomy, 2014.
The over-arching theme of the work featured in this thesis is to use state-of-the-art computational techniques to gain an understanding of novel nanoscale systems that have the potential to relieve the environmental impact of energy production and consumption. The first chapter explains the various properties that nanoscale materials exhibit that make them so promising for applications in renewable energy. The second chapter introduces the fundamental theoretical concepts in computational chemistry. The third chapter gives two examples of density functional theory calculations, which explain and support ground breaking experimental results on semiconductor quantum dots. The fourth chapter discusses the results from nonadiabatic molecular dynamics simulations on plasmon relaxation in a silver quantum dot. The next two chapters focus on simulations of the photoisomerization of azobenzene derivatives. Finally, the thesis will conclude with closing remarks.
