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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 ...