PEOPLE

Research Summary:

See Dr. Doltsinis's latest Research Highlights here:

A Chemically Enhanced Photoswitch Unravelled

Transport Processes at alpha-Quartz--Water Interfaces: Insights from First-Principles Molecular Dynamics Simulations (ChemPhysChem 7/2008)




My research interests lie primarily in the field of first principles (Car-Parrinello) molecular dynamics simulations of condensed matter. Recently the focus has been on nonadiabatic simulations (i.e. beyond the Born-Oppenheimer approximation) of photoinduced processes in
(bio)molecules, and the multiscale modelling of protein folding and self-replicating systems.

Besides the often interdisciplinary applications, ranging from biomolecular aspects via nanotechnology to mineralogy and geochemistry, the development of new methods, e.g. for the simulation of photoexcited systems, rare events and free energy calculations, plays an important role.

Keywords:

Non-Adiabatic Processes, Photochemistry, Photoexcitation, Free Energy, Rare Events

Group: