• Research Areas

    Multiscale Simulation of stimuli-responsive functional materials

    • Atomistic investigations of equilibrium and non-equilibrium dynamics
    • Development of evolutionary algorithms and machine learning strategies to parametrized first-principle based interatomic potentials
    • Modelling of molecular machines/switches, host-guest materials, transport phenomena, phase transition, surface restructuring, molecular self-assembly and (photo-/mecheno-)catalysis
  • Research Areas


  • Research Areas

    • Ion transport mechanisms in liquid and polymeric electrolytes
    • Modelling of electron transfer processes
    • Reaction networks for electrochemical decomposition processes
  • Research Areas

    Theory of functional Nano-structures

    • Ab Initio Molecular Dynamics
    • Theory of Functional Nanostructures
    • Non−adiabatic Simulations of Photoinduced Processes
    • simulation of rare events
    • Calculation of free energy surfaces
  • Research Areas

    Interface physics

    • Nanoscience, Nanotechnology
    • Scanning probes
    • Self oganized systems, Nanobiotechnology
    • Theory of tip/sample interactions
  • Research Areas

    • Complex Systems
    • Nonlinear Dynamics
    • Pattern Formation
    • Self-Organization
    • Nonlinear laser dynamics
    • Time-delayed systems
  • Research Areas

    • Structure and dynamics in soft and polymeric materials
    • In situ and in operando NMR studies of Li-ion batteries
    • NMR characterization of structure and ion dynamics in solid-state electrolytes
    • Development of solid-state NMR methods and analysis software
  • Research Areas

    Dynamics and Phase Behaviour of Complex Systems as studied via Computer Simulations

    • Mechanism of ion conduction in electrolytes (polymers, ionic liquids, inorganic systems)
    • Linear and nonlinear transport as well as phase behavior of disordered systems
    • Thermodynamic and phase behavior of DNA, protein, and membrane systems
    • Structure formation on surfaces for deposition experiments
  • Research Areas

    ... under construction ...

  • Research Areas

    • medicinal chemistry
    • computational molecular design
    • cheminformatics
    • structure-based design
    • fragment-based design
    • artifical intelligence
    • data-driven decision making
    • design-synthesize-test cycle
  • Research Areas

    Nonequilibrium Dynamics in Semiconductors, Superconductors, and Ferromagnetic Films

    • Carrier dynamics in localized semiconductor structures
    • Phonon dynamics and exciton-phonon coupling in nanostructures
    • Nano-equilibrium dynamics in superconductors and ultracold Fermi gases
    • Dynamics of magnons in ferromagnetic materials and nanostructures
  • Research Areas

    Computational Organic Chemistry

    • Reaction Mechanisms
    • Non-Covalent Interactions
  • Research Areas

    Theoretical Chemistry

    • Subsystem and embedding approaches in (time-dependent) density-functional theory
    • Wavefunction/DFT-embedding schemes
    • Selective algorithms for theoretical vibrational, electronic, and vibronic spectroscopy
    • Quantum chemical methods for photosynthetic systems
    • Computational studies on structure, properties, and reactivity of organic compounds
  • Research Areas

    • Numerical analysis for partial differential equations
    • Error control and adaptivity for finite element and finite volume schemes
    • Model reduction for parametrized partial differential equations
    • Development and analysis of numerical multiscale methods
    • Software development and scientific computing
  • Research Areas

    • Carrier dynamics in ultra-thin semiconductors
    • Phonon influence on optically excited semiconductor quantum dots
    • Interaction of nanostructures with complex light fields
    • Controlling light using nanostructures
  • Research Areas

    Ab−Initio Approach to the Structure and to the Electronic and optical spectrum of low−dimensional systems

    • Chemical bonding and geometric structure
    • Excited states: optical spectra
    • Interrelation between electrons and the atomic geometry
    • Femtosecond dynamics
    • Picosecond dynamics
    • STM Simulation
  • Research Areas

    ... under construction ...

  • Research Areas

    Self-organisation and complexity

    The group "Self-Organization and Complexity" explores universal properties of non-equilibrium systems with theoretical and numerical methods. Of considerable interest are methods of nonlinear dynamics like bifurcation theory and pattern formation combined with methods of statistical physics and the theory of stochastic processes.

    Structure formation in active and passive soft matter systems

    One focus of the group is the modelling of the dynamics of complex liquids and soft matter. Often, it is interface-dominated, i.e., controlled by capillarity and/or wettability. Examples include (driven) droplets on homo; and heterogeneous substrates, (active) liquid crystals and colloidal suspensions, self-propelled droplets, and multicomponent multilayer. An important objective is to understand the structure-forming interaction of the various interdependent advective and diffusive transport processes and phase transitions. The inclusion of chemical reactions and chemo-mechanical coupling naturally leads to questions related to cell locomotion, tissue growth and morphogenesis, and the motion of micro swimmers.

  • Research Areas

    Computational Chemistry

    • Reaction mechanisms (intermediates, transition states)
    • Unusual electronic structures (e.g. conducting polymers)
    • Flexible organic molecules (flat potential energy surfaces)
    • Theoretical treatment of spectroscopic properties (IR, NMR, UV)
  • Research Areas

    Computational structural biology

    • Structural basis for stem cell pluripotency
    • Molecular simulations of protein/nucleic acids recognition
    • Cooperative DNA recognition enabling combinatorial patterns of transcription regulation
    • Transcription factor folding and its impact on DNA recognition
    • Modeling and simulations of transcription factor/nucleosome recognition
    • Classical atomistic molecular dynamics simulations
    • Enhanced sampling simulations and free energy calculations
    • Coarse grained and multi-scale molecular dynamics simulations
  • Research Areas

    Electronic Structure Theory

    • Development of Quantum Monte Carlo Methods
    • Multiscale Modelling of complex Systems (e.g. chromophores in proteins or molecules in solution)
    • Development of CHAMP - Cornell-Holland Ab-initio Materials Package, a Quantum Monte Carlo suite of programs for electronic structure calculations of atoms, molecules, and solids
    • Light-sensitive Proteins
  • Research Areas

    Multiscale Modelling of Complex Molecular Systems

    • Adaptive-QM/MM approaches
    • Non-local metaoptimization algorithms
    • Distributed computing frameworks