Research group Prof. Dr. Nikos Doltsinis

Theory of Functional Nanostructures

from left to right: Dominik Schwab, Marcus Böckmann, Nikos Doltsinis, Insa de Vries, Marvin Nyenhuis, Dana Brünink, Helena Osthues
© AG Doltsinis
The research area of our group is computer simulations of the dynamics of molecules in the condensed phase, i.e. in liquids, clusters and solids. Different methods with different accuracy are used - from high-precision quantum mechanical methods to classical semiempirical methods. Their combination in the framework of multiscale models enables the simulation of physical processes over several orders of magnitude on the length and time scale.
We are active in the development of new simulation methods as well as in their application to current problems in physics and related fields. Topics for bachelor and master theses are currently available in the areas of "Acceleration methods for molecular dynamics simulations", "Light-driven materials", "Molecular electronics" and "Structural analysis of soft matter using atomic probe tomography".
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    • Nonadiabatic ab initio simulations of complex photoinduced processes
    • Multiscale simulations of photoactive materials (VW initiative)
    • Molecular aggregation through hydrogen bonding (DFG Research Collaboration FOR 618)
    • Diffusion and speciation of dissolved oxides in H2O at high P, T (DFG, SFB 526)
    • Diffusion processes at solid-liquid interfaces (DFG, SFB 526)
    • Novel ab initio free energy and rare event techniques