My research aims at investigating the microscopic processes that govern chemical reactions and molecular dynamics in general by using theoretical and computational approaches. Having previously studied the strong-field dynamics in and of molecules, my current research focuses on heterogeneous catalysis and other processes occurring at solid (electrified) surfaces.

More information about Katharina Doblhoff-Dier

Biography

April 2018 -  Assistant professor at Leiden University
2014 - 2018 Postdoctoral fellow in Theoretical Chemistry,
Leiden University in the group of Geert-Jan Kroes
2011 - 2014  PhD in theoretical and computational quantum physics,
Vienna University of Technology (TU Wien), Vienna, Austria
2006 - 2011  Master in Geophysics,
University of Vienna, Vienna, Austria
2005 - 2010  Master in Technical Physics,
Vienna University of Technology (TU Wien), Vienna, Austria

Research summary

My research aims at investigating the microscopic processes that govern chemical reactions and molecular dynamics in general by using theoretical and computational approaches. Having previously studied the strong-field dynamics in and of molecules, my current research focuses on heterogeneous catalysis and other processes occurring at solid (electrified) surfaces.

Striving for a better understanding of the underlying physical mechanisms, I utilize and develop a broad range of models and methods. The methods I use range from electronic structure methods, (DFT, high level quantum chemistry methods and quantum Monte Carlo methods) over quasi-classical dynamics, all the way to fully quantum dynamics. Although these methods can provide much insight, we are often far from being able to simulate the full systems. It is therefore not the use of the methods per se that fascinates me most, but rather the process of modeling the complex systems under investigation, since it is only via such models, that we can gain insight into the complex systems at hand and improve our understanding of chemistry by unraveling the underlying, microscopic processes.

Publications