Sandra Luber: Computational characterization and design of functional molecular systems

Simulations play an important role in chemistry and materials science. In particular, sound ab initio approaches are extremely valuable for a detailed understanding of chemical structures and interactions, in this way providing essential information for smart design of processes and materials. Spectroscopy is a standard technique in laboratories and indispensable for the char acterization of materials. Detailed interpretation of experimental spectra, however, is often hampered by missing knowledge about the system under study. Calculations can be of great help allowing the targeted modelling of specific structures and corresponding spectroscopic signatures. We present computationally efficient methods for the modelling of functional molecules based on density functional theory (DFT) and high-performance DFT-based molecular dynamics. Examples include the development of tailor-made ap proaches for the computation of spectroscopic data and realistic modelling of condensed phase systems with a focus on recent applications for liquids and sustainable biomimetic solar light-driven hydrogen production.