We present innovative methods for the calculation of vibrational spectra based on density functional theory-based molecular dynamics (DFT-MD). Besides the study of solvation effects, computationally efficient approaches for Infrared and Raman spectroscopy for condensed phase systems and analysis thereof have been derived. Other developments have dealt with sum frequency generation for the in-depth study of interfaces and Raman optical activity spectroscopy for exploration of chiral compounds. Examples include the first Raman optical activity spectrum from AIMD as well as a pioneering study of sum frequency generation at a semiconductor surface. This paves the way for  computationally efficient and accurate study of molecules on (semiconductor) surfaces/interfaces and in gas/liquid phase at ambient conditions with consideration of dynamics, anharmonicity, and realistic band shapes in the spectra. Among various investigated systems, first optical activity spectra of ionic liquids have been explored in detail.

Dynamic ab initio methods for vibrational spectroscopy

2019 Spring National Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.