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
  • X. Wang, J. A. van Bokhoven, and D. Palagin, “Atomically dispersed platinum on low index and stepped ceria surfaces: phase diagrams and stability analysis”, Phys. Chem. Chem. Phys. 22, 28 (2020); highlighted in 2019 PCCP HOT Articles; featured on the cover
  • D. Palagin, V. L. Sushkevich, and J. A. van Bokhoven, “Water Molecules Facilitate Hydrogen Release in Anaerobic Oxidation of Methane to Methanol over Cu/Mordenite”, ACS Catal. 9, 10365 (2019).
  • V. L. Sushkevich, D. Palagin, and J. A. van Bokhoven, “The Effect of the Active‐Site Structure on the Activity of Copper Mordenite in the Aerobic and Anaerobic Conversion of Methane into Methanol”, Angew. Chem. Int. Ed. 57, 8906 (2018).
  • 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, “CO oxidation catalysed by Pd-based bimetallic nanoalloys”, Phys. Chem. Chem. Phys. 17, 28010 (2015); featured on the cover.

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