Now showing items 1-6 of 6
Adsorption and Thin-Film Adhesion on Single-Crystalline Surfaces: Enthalpies, Entropies, and Kinetic Prefactors for Surface Reactions
Chemical bonding at solid surfaces and interfaces is influential in a wide range of important technological applications including catalysis, fuel cells, batteries, chemical sensors, and device fabrication for microelectronics, computers, solar cells, and all variety of coatings. Adsorption and adhesion energetics are key ...
Application and Development of 2D IR Spectroscopy for the Study of Complex Biological Systems
One of the many applications of 2D IR spectroscopy is in the study of structure/function relationships in proteins. While this technique can be used for structural characterization, the power of this tool is with its ability to provide timescales for the structural dynamics of a system in solution with picosecond time ...
Correlating Electronic and Nuclear Motions in Ultrafast Photoinduced Charge Transfer Reactions with Femtosecond Multidimensional Spectroscopies
Photochemical reactions in solution are probed using femtosecond multidimensional infrared spectroscopies to elucidate the role high-frequency vibrations play in condensed phase charge transfer processes. In all cases presented in this thesis, electronically excited molecules adjust the position of nuclei in unique ways to ...
Hopping Around: Development of Methods for the Simulation of Non-Adiabatic Dynamics in Large Molecular Systems
Non-adiabatic molecular dynamics methods have been developed for the calculation of charge carrier dynamics, with a focus on large molecular and materials systems. These methods move beyond the Born-Oppenheimer approximation to account for transitions between electronic states. They are powerful companions to experimental ...
From Geometry Optimization to Time Dependent Molecular Structure Modeling: Method Developments, ab initio Theories and Applications
This dissertation consists of two general parts: I. developments of optimization algorithms (both nuclear and electronic degrees of freedom) for time-independent molecules and II. novel methods, first-principle theories and applications in time dependent molecular structure modeling. In the first part, we discuss in specific ...
Probing Buried Interfaces within Organic Diodes Using Electromodulated Transmittance Spectroscopies
We used two electrically-modulated transmittance spectroscopies on various device structures to gain better understand the physics built into interfaces within organic diode structures. In one line of investigation we noninvasively probed the buried interface between the transparent indium tin oxide (ITO) electrode and the ...