Dr. D. (Dennis) Palagin

Dr. D. (Dennis) Palagin



Dennis Palagin received his university degree in Physical Chemistry from Belarusian State University (with Dr. Vitaly Matulis) in 2010, and his PhD in Theoretical Chemistry from Technical University of Munich (with Prof. Karsten Reuter) in 2013, where he was working on cluster-assembled materials. He then moved to the University of Oxford (the group of Prof. Jonathan P. K. Doye) to learn the arts of global optimization and college tutoring, before joining the Paul Scherrer Institute (laboratory of Prof. Jeroen A. van Bokhoven) in 2016 to dedicate himself to computational catalysis, focusing on applying state-of-the-art ab initio methods to study the interplay between the structure and the chemical properties of novel catalytic materials. On 1 September 2021 Dennis joined the newly created Delft High Performance Computing Centre (DHPC) at TU Delft to further pursue his passion for powerful computers and computational science.  
  • 08.2010 – 10.2013: Ph.D. in Theoretical Chemistry, Technische Universität München, Germany, with Prof. Dr. Karsten Reuter.
  • 09.2005 – 06.2010: M.Sc. in Physical Chemistry, Belarusian State University, Belarus, with Dr. Vitaly Matulis.

Work history
  • 09.2021 – present:
    Lecturer, Delft Institute of Applied Mathematics (DIAM), Faculty of Electrical Engineering, Mathematics & Computer Science (EEMCS), Delft University of Technology (TU Delft), The Netherlands;
    High Performance Computing Specialist, Delft High Performance Computing Centre (DHPC), Delft University of Technology (TU Delft), The Netherlands.
  • 07.2016 – 08.2021:
    Scientist, Laboratory for Catalysis and Sustainable Chemistry, Paul Scherrer Institute (PSI), Switzerland;
    Visiting Scientist, Institute for Chemical and Bioengineering, ETH Zürich, Switzerland.
  • 01.2014 – 06.2016:
    Post-Doctoral Research Associate, Jonathan Doye's Research Group, Department of Chemistry, University of Oxford, United Kingdom;
    Tutor at The Queen’s College, University of Oxford, United Kingdom.
  • 08.2010 – 12.2013:
    Research and Teaching Assistant, Theoretical Chemistry Group, Chemistry Faculty, Technische Universität München (TUM), Germany.
  • 09.2007 – 07.2010:
    Junior Research Assistant, Research Institute for Physical Chemical Problems of the Belarusian State University, Belarus.


Dennis has more than ten years of experience in computational chemistry, scientific computing, and HPC usage. His main research topics are: 
  • catalysis on zeolites (e.g. methane to methanol over copper-exchanged zeolites)
  • structures and properties of supported nanoparticles (e.g. Pt @ ceria for CO oxidation)
  • modelling of the strong metal-support interaction
His main tools are: 
  • Density Functional Theory
  • Molecular Dynamics
  • Global geometry optimization
  • ab initio thermodynamics
Dennis' current interests lie within:
  • Digital education
  • Data management/stewardship 
  • Linux and programming
  • High performance computing (HPC)


Selected publications:
  • X. Wang, A. Beck, J. A. van Bokhoven, and D. Palagin, "Thermodynamic Insights into Strong Metal-Support Interaction of Transition Metal Nanoparticles on Titania: Simple Descriptors for Complex Chemistry", J. Mater. Chem. A 9, 4044 (2021)
  • A. Beck, X. Huang, L. Artiglia, M. Zabilskiy, X. Wang, P. Rzepka, D. Palagin, M.-G. Willinger, and J. A. van Bokhoven, "The Dynamics of Overlayer Formation on Catalyst Nanoparticles and Strong Metal-Support Interaction", Nat. Commun. 11, 3220 (2020)
  • V. L. Sushkevich, D. Palagin, M. Ranocchiari, and J. A. van Bokhoven, "Selective Anaerobic Oxidation of Methane Enables Direct Synthesis of Methanol", Science 356, 523 (2017)
  • C. Panosetti, K. Krautgasser, D. Palagin, K. Reuter, and R. J. Maurer, "Global Materials Structure Search with Chemically-Motivated Coordinates", Nano Lett. 15, 8044 (2015).
  • D. Palagin and J. P. K. Doye, “Ni-based Nanoalloys: Towards Thermally Stable Highly Magnetic Materials”, J. Chem. Phys. 141, 214302 (2014).

Check out Dennis' full publication list on the following platforms:

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