Researcher's Profile

Research interests: 

• Ab initio quantum chemistry of electronic ground and excited states
• Simulation of photophysical and photochemical properties
• Multiscale molecular dynamics simulations
• Simulations of drugs in biological environments

Career highlights:

• 2017 – present: Chairman of the German Theoretical Chemical Society (AGTC)
• 2011 – present: Full Professor of Theoretical Chemistry, Univ. of Vienna
• 2007 – 2011: W2 Professor, Friedrich-Schiller-Universität Jena
• 2007: Heisenberg Fellow, Freie Universität Berlin
• 2004: Habilitation for Theoretical Chemistry, Freie Universität Berlin
• 1999 – 2007: Assistant Professor, Freie Universität Berlin
• 1995: Research Assistant at the Freie Universität Berlin
• 1995 – 1998: PhD in Theoretical Chemistry, Universidad Autónoma de Madrid

Selected Grants and Awards:

• 2018 – 2022: EU Horizon 2020 project: “DNA as a training platform for photodynamic processes in soft materials (LightDyNAmics)”, Initial Training Network
• 2018 – 2022: Joint Austrian/German FWF/DFG project, “C3: Watching a Catalyst Function”
• 2018 – 2021: DFG Priority Program: “Excited State Dynamics of Transition Metal Complexes using SHARC (EXTRA-SHARC)”
• 2018: Docteur Honoris Causa by Université de Lorraine
• 2015 – 2018: EU Horizon 2020 project: “Theoretical Chemistry and Computational Modelling (TCCM)”; Initial Training Network
• 2014: Löwdin Lecturer, Uppsala University
• 2011: Dirac Medal from the World Association of Theoretical and Computational Chemists
• 2006: Heisenberg Fellow from the DFG
• 2005: Sigma-Aldrich Award from the Spanish Royal Society of Chemistry
• 1999: Alexander von Humboldt Fellowship

Ongoing projects as supervisor:

• Maximilian TIEFENBACHER, Machine learning for non-adiabatic transition path sampling

Finished PhD projects as supervisor:

• Nadja SINGER, Computer-aided rational design of compounds for imaging transporters, finished 04/2024
• Julia WESTERMAYR, Machine Learning for Excited-State Molecular Dynamics Simulations; finished 09/2020
  

Finished PhD projects as co-supervisor:

• Giovanni DI MAURO, Novel avenues in C-C bond-forming rearrangements, harnessing the power of cationic intermediates, finished 04/2022
• Theres FRIESACHER, In silico investigation of ion channels in connection with rare diseases, finished 08/2024