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The Theoretical Chemistry group examines structural, electronic and spectroscopic properties of atoms, molecules, surfaces and other quantum systems with the help of quantum chemical methods. Strong emphasis lies on the theoretical description and modeling of processes involving the interaction of weak and intense ultrashort laser pulses with molecular systems. Concerning weak-laser - matter interaction, we focus our attention to the simulation of electronic and energy transfer processes of light-harvesting or other excitonic systems. For strong-field processes, we examine the interaction of intense, ultrashort laser pulses with atoms and molecules leading to ultrafast internal, ionization and fragmentation dynamics of these systems. The Theoretical Chemistry group closely collaborates with several groups within the Abbe Center of Photonics and other world-leading experimental groups in these research fields.


Two-dimensional electron momentum distribution of an atom ionized by intense, two-color laser fields.

Strong-field ionization dynamics of the hydrogen molecular ion subject to a circularly polarized laser field.

Research areas

Prof. Gräfe's research covers a wide range of topics in quantum chemistry and molecular dynamics with strong emphasis on the theoretical description and modeling of processes involving the interaction of weak and intense ultrashort laser pulses with atomic, molecular and other quantum systems:time-resolved spectroscopy

  • time-resolved spectroscopy
  • femtosecond chemistry and attosecond physics
  • photophysics of electron transfer systems
  • electronic and spectroscopic properties of molecular systems
  • quantum chemistry
  • strong-field atomic and molecular physics

Teaching fields

Prof. Gräfe is teaching basic and advanced topics of physical and theoretical chemistry for both undergraduate and graduate students. She aims at introducing students to modern research areas and supporting their education towards young researchers. Current topics include:

  • quantum mechanics and molecular dynamics
  • theoretical and quantum chemistry
  • light-matter interaction
  • symmetry and chemistry3

Research methods

The research group lead by Prof. Gräfe applies state-of-the-art quantum chemical methods and develops numerical schemes to describe various aspects of light-matter interaction:

  • ab-initio quantum chemistry
  • numerical solution of the time-dependent Schrödinger equation
  • non-adiabatic (quantum) dynamics
  • time-dependent density functional theory (TD-DFT )

>> link to Prof. Stefanie Gräfe's homepage at the Institute of Physical Chemistry

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