Dr. Dennis Palagin


Paul Scherrer Institute
Forschungsstrasse 111
5232 Villigen PSI

  • Density Functional Theory (DFT) study of geometrical and electronic properties of clusters and cluster-assembled materials
  • Molecular Dynamics (MD) simulations of thermal properties of nanoalloys
  • Global geometry optimization techniques; ab initio thermodynamics
  • Theoretical catalysis and catalytic materials science; structure and functionalization of zeolites
2016 - present Scientist, leader of the Theoretical Catalysis project, Laboratory for Catalysis and Sustainable Chemistry, Paul Scherrer Institute, Switzerland
2014 - 2016 Postdoc, Physical & Theoretical Chemistry Laboratory, University of Oxford, United Kingdom, with Prof. Jonathan P. K. Doye
2010 - 2013 Ph.D. in Theoretical Chemistry, Technical University Munich, Germany, with Prof. Dr. Karsten Reuter
2005 - 2010 M.Sc. in Physical Chemistry, Belarusian State University, Belarus, with Dr. Vitaly Matulis
  • Z. R. Jovanovic, J.-P. Lange, M. Ravi, A. J. Knorpp, V. L. Sushkevich, M. A. Newton, D. Palagin, and Jeroen A.van Bokhoven, “Oxidation of methane to methanol over Cu-exchanged zeolites: Scientia gratia scientiae or paradigm shift in natural gas valorization?”, Journal of Catalysis 385, 238 (2020). 

Why this paper? Fully focusing on industrially-relevant goals and economic targets, we present a detailed analysis of deficiencies in widely employed “research for the sake of research” strategies, and pave a way to potentially resolve these.


  • M. A. Newton, A. J. Knorpp, V. L. Sushkevich, D. Palagin, and J. A. van Bokhoven, “Active Sites and Mechanisms in the Direct Conversion of Methane to Methanol Using Cu in Zeolitic Hosts: A Critical Examination”, Chemical Society Reviews 49, 1449 (2020).

Why this paper? In this critical review we show that the interplay between various theoretical and experimental methods is the best way to close the gaps in our understanding of novel materials and processes.


  • M. Ravi, V. L. Sushkevich, A. J. Knorpp, M. A. Newton, D. Palagin, A. B. Pinar, M. Ranocchiari, and J. A. van Bokhoven, “Misconceptions and Challenges in Methane-to-Methanol over Transition Metal-Exchanged Zeolites”, Nature Catalysis 2, 485 (2019).

Why this paper? In this work, we demonstrate how additional understanding can be achieved by questioning most of the universally assumed statements in a given field.


  • 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).

Why this paper? A classical “What if?” question lead to a breakthrough idea of using water as a cheap and efficient three-in-one agent to oxidize the material, stabilize intermediates, and release products.


  • C. Panosetti, K. Krautgasser, D. Palagin, K. Reuter, and R. J. Maurer, “Global Materials Structure Search with Chemically-Motivated Coordinates”, Nano Letters 15, 8044 (2015)

Why this paper? By thinking in terms of chemistry, not mathematics, we proposed an efficient global structure search method, tailored to identify chemically relevant structures.

Please refer to my Google Scholar or ORCID profiles for the full publication list.