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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 ...