Faculty of Natural
Comenius University Bratislava

Doc. Ing. Tomáš Bučko, PhD.

Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University in Bratislave, Ilkovičova 6, 842 15 Bratislava

tel. +421-2-9014-9551; email: tomas.bucko@uniba.sk, room: CH1-342  

About me

Dr. Bucko has published >70 research papers in peer-reviewed international research journals with over 3000 WOS citations (h-index 33). He participated in development of simulation methods within a popular DFT package VASP, his modules implementing advanced molecular dynamics techniques and dispersion corrections to DFT are massively used by VASP users. In the years 2008-2016, he was awarded by multiple invited professor stays at University of Lorraine. He has held 18 invited lectures and seminars on international conferences, renowned European universities and research institutions. He is a verified reviewer (publons.com/a/1378264/) for international scientific journals including Physical Review B, Journal of Catalysis, Nature, ACS Catalysis, The Journal of Chemical Physics, The Journal of Physical Chemistry, Journal of Chemical Theory and Computations, and many others. He has established fruitful and intense collaborations with a number of renowned researchers involving Prof. Kresse (University of Vienna), Dr. Chizallet and Dr. Raybaund (IFP Energies Nouvelles Lyon), Dr. Rocca, Dr. Lebegue and Dr. Badawi (Lorraine University), Dr. Lazar (Palackého Univerzita Olomouc), Dr. Baltrusaitis (Lehigh University), or Prof. Studt (Karlsruhe Institute of Technology).

Research area

Theoretical catalysis, solid state physics and materials science, development of theoretical chemistry simulation methods.

Current projects

Noncovalent interactions in systems of increasing complexity (NCICS), APVV/15/105

Reference calculations of properties, interactions, and reactivity of chemical systems, VEGA-1/0777/19

Computational Modelling of Cs-Mo interactions in Neutral Beam Injection (NBI) sources EuroFusion project (part of Horizon 2020), Task Specification Ref. Nr.: HCD-3.2.1--T00x.

Ab initio Molecular Dynamics Investigation of the Reactivity of Zeolites“ Collaboration agreement between IFP Energies nouvelles and Comenius university

Selected publications

Dynamic features of transition states for β‐scission reactions of alkenes over acid zeolites revealed by AIMD simulations J. Rey, C. Bignaud, P. Raybaud, T. Bučko, C. Chizallet Angew. Chem. Int. Ed. 59, 18938 (2020)

Ab initio calculations of free energy of activation at multiple electronic structure levels made affordable: An effective combination of perturbation theory and machine learning T. Bučko, M. Gešvandtnerová, D. Rocca J. Chem. Theory Comput. 16, 6049–6060 (2020)

Many-body dispersion corrections for periodic systems: an efficient reciprocal space implementation T. Bučko, S. Lebègue, T. Gould, J. G. Ángyán Journal of Physics: Condensed Matter 28 (4), 045201 (2016)

Negative thermal expansion of : Insights from density-functional molecular dynamics in the isothermal-isobaric ensemble P. Lazar, T. Bučko, J. Hafner Physical Review B 92 (22), 224302 (2015)

The role of spatial constraints and entropy in the adsorption and transformation of hydrocarbons catalyzed by zeolites T. Bučko, J. Hafner Journal of Catalysis 329, 32-48 (2015)