Development of Hybrid QM/MM Methods for Combined Quantum/Classical Car-Parrinello Simulations. – Development of Long-Time Scale Techniques for Ab initio MD Simulations. – In situ Simulations of Chemical Reactions in Gas Phase and in Solution. – Ab initio Simulations of Biological Systems.
Our research interests are concentrated on ab initio MD methods based on density functional theory (Car-Parrinello simulations) and their application, adaption and extension to systems of chemical and/or biological interest.
Latest Publications
Accuracy of Molecular Simulation-Based Predictions of k(off) Values: A Metadynamics Study
