Tomáš Bučko

Assoc. Prof. Tomáš Bučko, PhD., is a faculty member in the Department of Physical and Theoretical Chemistry at the Faculty of Natural Sciences, Comenius University in Bratislava. He actively contributes to theoretical chemistry and materials science research while teaching master's-level courses in Theoretical and Computational Chemistry.

His research focuses on theoretical catalysis, solid-state physics, and computational methods development, with emphasis on noncovalent interactions, ab initio molecular dynamics simulations, and density functional theory applications for studying reaction mechanisms in zeolites and complex materials systems.

Analysis of his 2015-2020 publications reveals dominant themes in computational catalysis, particularly zeolite-mediated hydrocarbon reactions, free energy calculations using hybrid machine learning approaches, and advanced dispersion corrections for periodic DFT systems. His work consistently bridges fundamental quantum mechanics with practical catalytic applications.

He leads significant research projects including:

• APVV/15/105: "Noncovalent Interactions in Systems of Increasing Complexity"
• VEGA-1/0777/19: "Reference calculations of properties, interactions and reactivity of chemical systems"
• EuroFusion Horizon 2020 project: "Computational Modeling of Cs-Mo interactions in Neutral Beam Injection sources"
• IFP Energies nouvelles collaboration: "Reactivity of zeolites using ab initio molecular dynamics"

International collaborations span University of Vienna, IFP Energies Nouvelles Lyon, Lorraine University, and Karlsruhe Institute of Technology.

Bučko serves as a verified Publons reviewer (ID: 1378264) for top journals including Physical Review B, Nature, and Journal of Catalysis. His development contributions to the VASP simulation program—particularly molecular dynamics modules and dispersion corrections—have achieved widespread adoption in computational chemistry.