Team Theorie und Modellierung

  • Forschungsschwerpunkte

    • Molecular Dynamics simulations of ion transport:
      polymer electrolytes, (localized) high-concentration electrolytes

    • Quantumchemical modeling of redox reactions & electrolyte degradation:
      redox-flow electrolytes, redox-active polymers

    • Machine Learning approaches to analyze simulation data

  • Forschungsschwerpunkte

    • Electrolytes/Batteries
    • Disordered materials
    • Membranes/Biomolecules
    • Structure formation on surfaces
    • Concepts in simulation methodology and free energy calculations
    • Soft matter assembly
    • Sports statistics

  • Forschungsschwerpunkte

    • Electronic-Structure Theory: Method Development and Software Implementation
    • Energy and Electron Transfer in Molecular Aggregates
    • Quantum Chemical Characterization of Molecular Electric and Magnetic Properties
    • Theoretical Spectroscopy
    • Computational Analysis of Reaction Mechanisms in Molecular and On-Surface Chemistry