Universiteit Leiden

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Katharina Doblhoff-Dier

Assistant professor

Dr. K. Doblhoff-Dier
+31 71 527 2366

Katharina Doblhoff-Dier uses computational and theoretical methods to study processes occurring at (metal) interfaces on the atomic and micro scale. Her research interests includes the description of heterogeneously catalyzed reactions as well as electrochemical processes/interfaces.

More information about Katharina Doblhoff-Dier

Research interests

Katharina Doblhoff-Dier uses computational and theoretical methods to study the atomic scale processes occurring at metal interfaces. Her research interests includes the description of heterogeneously catalyzed reactions as well as electrochemical processes/interfaces. 
Striving for a better understanding of the underlying physical mechanisms, Katharina Doblhoff-Dier enjoys to combine a broad range of models and methods. The methods she uses range from various levels of electronic structure methods, over molecular dynamics simulations, all the way to mean-field modeling. To data, no single method can capture the full complexity of a (metal) interface under operando conditions. However, by making the right approximations and by combining various methods, Katharina Doblhoff-Dier gains insight into the complex systems at hand and aims to unravel the underlying, microscopic processes.

Curriculum Vitae

Personal information

Nationality:   Austrian
Date of birth:   13 May 1987


2014   PhD in theoretical physics, Technische Universität Wien, Vienna, Austria, 10 October 2014. Thesis title: “Strong-Field Dynamics in Small Molecules”
Advisors: Prof. J. Burgdörfer and Prof. S. Gräfe (Friedrich-Schiller University, Jena, Germany)
2011   MSc in Geophysics, University of Vienna, Vienna, Austria
2010   MSc in Technical Physics, Technische Universität Wien, Vienna, Austria

Current and previous research positions

2018 – now    Assistant Professor, Leiden Institute of Chemistry, Leiden University, The Netherlands
2014 – 2018   Postdoctoral researcher, Leiden Institute of Chemistry, Leiden University (Prof. G.-J. Kroes)

Grants, awards, recognitions since 2021

2023    NWO-EW Supercomputing grant (14 Mcpuh; co-applicant)
2021    NWO-EW Supercomputing grant (32 Mcpuh; co-applicant)

Contribution to teaching and supervision

  • Courses for MSc Chemistry (and Physics) at Leiden University:
    • Computational Chemistry and Molecular Simulations
    • Density functional theory in practice
  • Course for BSc Molecular Science and Technology:
    • Quantum Chemistry and Physics

(Co-) supervision of 3 PhD students, 2 visiting PhD students and 2 postdoctoral fellows since 2017.

Other responsibilities since 2018

  • Organizer of the Lorentz workshop on Multiscale Modeling of Electrochemical Processes (to take place 2024)
  • Co-organizer of the the focus session on Machine Learning and Artificial Intelligence for Chemical Discovery at NWO-CHAINS 2021
  • Member of the organizing committee of the KNCV-CTC symposium (symposium of the section for computational and theoretical chemistry of the Royal Netherlands Chemical Society) 2020 (cancelled due to corona)
  • Co-chair of the Gordon Research Seminar Dynamics at Surfaces 2017
  • Reviewer for Nature Communications, Physical Review Letters, Current Opinion in Electrochemistry, ACS Catalysis, Journal of Physical Chemistry, Journal of Chemical Physics, Chemical Reviews
  • Member of the Open Competition Domain Science ENW-M review committee of the Dutch Research Council (NWO) (2022)

Publication record including five recent representative publications

Full publication record: Leiden University

  • Doblhoff-Dier K. & Koper M.T.M., Electric double layer of Pt(111): known unknowns and unknown knowns, Current Opinion in Electrochemistry (2023) 39: 101258. DOI: 10.1016/j.coelec.2023.101258
  • Ojha K., Doblhoff-Dier K. & Koper M.T.M., Double-layer structure of the Pt(111)–aqueous electrolyte interface, Proceedings of the National Academy of Sciences (2022) 119(3): e2116016119. DOI: 10.1073/pnas.2116016119
  • Zhu J.-X., Le J.-B., Koper M.T.M., Doblhoff-Dier K. & Cheng J., Effects of adsorbed OH on Pt(100)/water interfacial structures and potential, Journal of Physical Chemistry C (2021) 125(39): 21571-21579. DOI: 10.1021/acs.jpcc.1c04895
  • Powell A.D., Kroes G.J. & Doblhoff-Dier K., Quantum Monte Carlo calculations on dissociative chemisorption of H-2 + Al(110): minimum barrier heights and their comparison to DFT values, The Journal of Chemical Physics (2020) 153(22): 224701. DOI: 10.1063/5.0022919
  • Seal S., Doblhoff-Dier K. & Meyer J., Dielectric Decrement for Aqueous NaCl Solutions: Effect of Ionic Charge Scaling in Nonpolarizable Water Force Fields, Journal of Physical Chemistry (2019) B 123(46): 9912-9921. DOI: 10.1021/acs.jpcb.9b07916

Presentations including five presentations at international conferences since 2019

~6 invited presentations at universities, companies and institutes, and invited and keynote lectures at national and international conferences between 2020 and 2023 + several contributed talks at international conferences

  • Regional Meeting of the International Society of Electrochemistry (keynote 2022)
  • Topical Meeting of the International Society of Electrochemistry on Theory and Computation in Electrochemistry (2022)
  • Meeting of the International Society of Electrochemistry (2023)
  • Telluride Science Research Center workshop Stochastic Electronic Structure Methods (invited 219)
  • Presentation at Microsoft Research (invited 2023)

Assistant professor

  • Science
  • Leiden Institute of Chemistry
  • LIC/Energy & Sustainability

Work address

Gorlaeus Building
Einsteinweg 55
2333 CC Leiden
Room number DE0.17



No relevant ancillary activities

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