Katharina Doblhoff-Dier
Assistant professor
- Name
- Dr. K. Doblhoff-Dier
- Telephone
- +31 71 527 2366
- k.doblhoff-dier@lic.leidenuniv.nl
- ORCID iD
- 0000-0002-5981-9438
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.
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.
Assistant professor
- Science
- Leiden Institute of Chemistry
- LIC/Energy & Sustainability
- Gerrits N., Smeets E.W.F., Vuckovic S., Powell A.D., Doblhoff-Dier K. & Kroes G.J. (2020), Density functional theory for molecule–metal surface reactions: when does the generalized gradient approximation get it right, and what to do if it does not, Journal of Physical Chemistry Letters 11(24): 10552–10560.
- Powell A.D., Kroes G.J. & Doblhoff-Dier K. (2020), Quantum Monte Carlo calculations on dissociative chemisorption of H-2 + Al(110): minimum barrier heights and their comparison to DFT values, Journal of Chemical Physics 153(22): 224701.
- Seal S., Doblhoff-Dier K. & Meyer J. (2019), Dielectric Decrement for Aqueous NaCl Solutions: Effect of Ionic Charge Scaling in Nonpolarizable Water Force Fields, Journal of Physical Chemistry B 123(46): 9912-9921.
- Doblhoff-Dier K., Kroes G.J. & Libisch F. (2018), Density functional embedding for periodic and non-periodic diffusion Monte Carlo calculations, Physical Review B 98(8): 085138.
- Doblhoff-Dier K., Meyer J., Hoggan P.E. & Kroes G.J. (2017), Quantum Monte Carlo Calculations on a Benchmark Molecule - Metal Surface Reaction: H2 + Cu(111), Journal of Chemical Theory and Computation 13(7): 3208-3219.
- Wolter B., Pullen M. G., Le A. -T., Baudisch M., Doblhoff-Dier K., Senftleben A., Hemmer M., Schroeter C. D., Ullrich J., Pfeifer T., Moshammer R., Graefe S., Vendrell O., Lin C. D. & Biegert J. (2016), Ultrafast electron diffraction imaging of bond breaking in di-ionized acetylene, SCIENCE 354(6310): 308-312.
- Doblhoff-Dier K., Kitzler M. & Graefe S. (2016), Theoretical investigation of alignment-dependent intense-field fragmentation of acetylene, PHYSICAL REVIEW A 94(1).
- Doblhoff-Dier K., Meyer J., Hoggan P.E., Kroes G.J. & Wagner L.K. (2016), Diffusion Monte Carlo for accurate dissociation energies of 3d transition metal containing molecules, Journal of Chemical Theory and Computation 12(6): 2583-2597.
- Xie X., Doblhoff-Dier K., Xu H., Roither S., Schöffler M.S., Kartashov D., Erattupuzha S., Rathje T., Paulus G.G., Yamanouchi K., Baltuška A., Gräfe S. & Kitzler M. (2014), Selective control over fragmentation reactions in polyatomic molecules using impulsive laser alignment, Physical Review Letters 112(16): 163003.
- Doblhoff-Dier K., Dimitriou K.I., Staudte A. & Graefe S. (2013), Classical analysis of Coulomb effects in strong-field ionization of H-2(+) by intense circularly polarized laser fields, Physical Review A 88(3).
- Xie X., Doblhoff-Dier K., Roither S., Schoeffler M.S., Kartashov D., Xu H., Rathje T., Paulus G.G., Baltuska A., Graefe S. & Kitzler M. (2012), Attosecond-Recollision-Controlled Selective Fragmentation of Polyatomic Molecules, Physical Review Letters 109(24): 243001.
- Doblhoff-Dier K., Kudlaty K., Wiesinger M. & Groeschl M. (2011), Time resolved measurement of pulsating flow using orifices, FLOW MEASUREMENT AND INSTRUMENTATION 22(2): 97-103.
- Nagele S., Pazourek R., Feist J., Doblhoff-Dier K., Lemell C., Tokesi K. & Burgdoerfer J. (2011), Time-resolved photoemission by attosecond streaking: extraction of time information, JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS 44(8).
- Peixoto T.P., Doblhoff-Dier K. & Davidsen J. (2010), Spatiotemporal correlations of aftershock sequences, JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH 115.
No relevant ancillary activities