Joint Research Group

The joint research group "Simulations of Energy Materials" is a cooperation between the Helmholtz-Zentrum Berlin and the University of Freiburg. Research in our group is devoted to the investigation of the physical properties of functional interfaces that are important for energy storage and conversion materials, such as solar fuels devices, supercapacitors, batteries, and nanoreactors using molecular modeling and computer simulations. In particular, we look at (electrified) liquid-solid interfaces between metal-like or semiconducting electrode surfaces and aqueous or organic electrolyte solvents, in tight collaboration with in-house experimentalists at HZB. Our group employs approaches from density functional theory, statistical mechanics, reaction-diffusion and liquid state theory and various multi-scale computer simulation techniques, such as polarizable molecular dynamics (MD) or Brownian dynamics (BD) simulations.

> Applied Theoretial Physics - Computational Physics Group @ University of Freiburg


04/2018 Establishment of the new Joint Research Group EE-GSEM for Simulations of Energy Materials

04/2018 Prof. Dr. Joachim Dzubiella has been appointed as Professor for Applied Theoretical Physics - Computational Physics at the Albert-Ludwigs University of Freiburg (link: (

02/18 Xiao Xu defended his PhD thesis on "Molecular modeling of the complexation of proteins with strong anionic polyelectrolytes"

02/18 Richard Gregor Weiss defended his PhD thesis on "The role of water in the kinetics of hydrophobic molecular recognition"

01/18 The detailed transport and structural properties of Li/S electrolytes published in JPS. (link:

12/17 Rafael Roa Chamorro has been appointed as Assistant Professor at the University of Malaga (Spain)

07/17 "A general theory for surface-catalyzed bimolecular reactions in responsive nanoreactors published in ACS Catal." (link:

07/16 Karol Palczynski defended his PhD thesis on "Multiscale modeling of structure formation and dynamic properties of organic molecules in hybrid inorganic/organic semiconductors"

04/16 Nils Heptner defended his PhD thesis on "Dynamics and non-equilibrium structure of colloidal dumbbell-shaped particles in dense suspensions"

11/15 Cemil Yigit defended his PhD thesis on "Theoretical modeling and computer simulations of protein adsorption onto soft polymeric layers"

09/15 Stefano Angioletti-Uberti becomes Professor of Soft Matter in Beijing University of Chemical Technology

04/15 Curvature Effects on Hydrophobic Hydration Dynamics accepted in Phys. Rev. Lett.

02/15 Prof. Dr. Joachim Dzubiella receives an ERC Consolidator Grant!