Sandra Luber
University of Zurich, Switzerland
Title: Recent advances in theoretical spectroscopy from ab initio molecular dynamics
Biography
Biography: Sandra Luber
Abstract
Knowledge about properties of liquids is extremely helpful for the analysis of molecular structures and interactions. Moreover, it is a valuable source of information for the characterization of dynamic processes and facilitates the interpretation of experimental data. Calculations provide additional insight allowing the targeted study of specific structures. In this way, it is possible to quantify the contributions of, e.g., solute and solvent molecules or adsorbates on solids.
We present innovative methods for the calculation of spectroscopic and local properties for periodic systems such as liquids, which can efficiently be employed in density functional theory-based molecular dynamics. Moreover, computationally efficient approaches for the calculation of Raman and Sum Frequency Generation spectroscopy have been developed as well as the first method for Raman optical activity spectroscopy from ab initio molecular dynamics. Recently studied systems include a gas-semiconductor interface as well as ionic liquids.