Research/art/teacher profile of a person
Name and surname:
doc. Ing. Tomáš Bučko, PhD.
Document type:
Research/art/teacher profile of a person
The name of the university:
Comenius University Bratislava
The seat of the university:
Šafárikovo námestie 6, 818 06 Bratislava

I. - Basic information

I.1 - Surname
Bučko
I.2 - Name
Tomáš
I.3 - Degrees
doc., Ing., PhD.
I.4 - Year of birth
1975
I.5 - Name of the workplace
Department of physical and theoretical chemistry, Comenius university in Bratislava
I.6 - Address of the workplace
Ilkovičova 6, 842 15 Bratislava
I.7 - Position
associate professor
I.8 - E-mail address
tomas.bucko@uniba.sk
I.9 - Hyperlink to the entry of a person in the Register of university staff
https://www.portalvs.sk/regzam/detail/5712
I.10 - Name of the study field in which a person works at the university
Computational chemistry
I.11 - ORCID iD
https://orcid.org/0000-0002-5847-9478

II. - Higher education and further qualification growth

II.1 - First degree of higher education
II.a - Name of the university or institution
Slovak university of technology, Faculty of chemical technology
II.b - Year
1997
II.c - Study field and programme
physical chemistry
II.2 - Second degree of higher education
II.a - Name of the university or institution
Slovak university of technology, Faculty of chemical technology
II.b - Year
1999
II.c - Study field and programme
physical chemistry
II.3 - Third degree of higher education
II.a - Name of the university or institution
University of Vienna, Faculty of physics
II.b - Year
2004
II.c - Study field and programme
physics
II.4 - Associate professor
II.a - Name of the university or institution
University of Vienna, Faculty of physics
II.b - Year
2010
II.c - Study field and programme
chemical physics
II.5 - Professor
II.6 - Doctor of Science (DrSc.)

III. - Current and previous employment

III.a - Occupation-position III.b - Institution III.c - Duration
assistant professor University of Vienna 2004-2010
assistant professor Comenius university in Bratislava 2010-2011
associate professor Comenius university in Bratislava 2011-

IV. - Development of pedagogical, professional, language, digital and other skills

V. - Overview of activities within the teaching career at the university

V.1 - Overview of the profile courses taught in the current academic year according to study programmes
V.1.a - Name of the profile course V.1.b - Study programme V.1.c - Degree V.1.d - Field of study
Introduction to theory of solid phase theoretical and computational chemistry II chemistry
Computer modeling 2 theoretical and computational chemistry II chemistry
Statistical thermodynamics physical chemistry, theoretical and computational chemistry II chemistry
Modern computational methods of quantum chemistry theoretical and computational chemistry III chemistry
Theoretical chemistry theoretical and computational chemistry III chemistry
V.2 - Overview of the responsibility for the delivery, development and quality assurance of the study programme or its part at the university in the current academic year
V.2.a - Name of the study programme V.2.b - Degree V.2.c - Field of study
Computational chemistry II chemistry
Computational chemistry III chemistry
V.3 - Overview of the responsibility for the development and quality of the field of habilitation procedure and inaugural procedure in the current academic year
V.4 - Overview of supervised final theses
V.4.1 - Number of currently supervised theses
V.4.a - Bachelor's (first degree)
0
V.4.b - Diploma (second degree)
0
V.4.c - Dissertation (third degree)
1
V.4.2 - Number of defended theses
V.4.a - Bachelor's (first degree)
1
V.4.b - Diploma (second degree)
1
V.4.c - Dissertation (third degree)
3
V.5 - Overview of other courses taught in the current academic year according to study programmes
V.5.a - Name of the course V.5.b - Study programme V.5.c - Degree V.5.d - Field of study
Computer simulations theoretical and computational chemistry III chemistry
What is physical chemistry chemistry I chemistry

VI. - Overview of the research/artistic/other outputs

VI.1 - Overview of the research/artistic/other outputs and the corresponding citations
VI.1.1 - Number of the research/artistic/other outputs
VI.1.a - Overall
93
VI.1.b - Over the last six years
30
VI.1.2 - Number of the research/artistic/other outputs registered in the Web of Science or Scopus databases
VI.1.a - Overall
93
VI.1.b - Over the last six years
30
VI.1.3 - Number of citations corresponding to the research/artistic/other outputs
VI.1.a - Overall
4500
VI.1.b - Over the last six years
2300
VI.1.4 - Number of citations registered in the Web of Science or Scopus databases
VI.1.a - Overall
4500
VI.1.b - Over the last six years
2300
VI.1.5 - Number of invited lectures at the international, national level
VI.1.a - Overall
22
VI.1.b - Over the last six years
5
VI.2 - The most significant research/artistic/other outputs
1

T. Bucko, J. Hafner, S. Lebegue, J. G. Angyan.Improved Description of the Structure of Molecular and Layered Crystals:

Ab Initio DFT Calculations with van der Waals Corrections. J. Phys. Chem. A 114 11814, (2010).

2

T. Bucko, S. Lebegue, J. Hafner, J. G. Angyan. Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids.

3

T. Bucko, J. Hafner, and J. G. Angyan. Geommetry optimization of periodic systems using internal coordinates. J. Chem. Phys. 122 124508, (2005).

4

T. Bucko, L. Benco, J. Hafner, J. G. Angyan. Monomolecular cracking of propane over acidic chabazite: An ab initio molecular dynamics and transition path sampling study. J. Catal. 279, 220 (2011).

5

P. Lazar, T. Bucko, J. Hafner. Negative thermal expansion of ScF3: insights from density-functional molecular dynamics in the isothermal-isobaric ensemble. Phys. Rev. B 92, 224302 (2015).

VI.3 - The most significant research/artistic/other outputs over the last six years
1

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

2

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

3

J. Amsler, Ph. Plessow, F. Studt, T. Bucko. Anharmonic correction to adsorption free energy from DFT-based MD using thermodynamic integration. J. Chem. Theory Comput. 17, 1155-1169 (2021).

4

J. Rey, D. Rocca, M. Badawi, C. Chizallet, T. Bucko. Reference-quality free energy barriers in catalysis from machine learning thermodynamic perturbation theory. Angew. Chem. Int. Ed. 63, e202312392 (2024).

5

B. Herzog, A. Gallo, F. Hummel, M. Badawi, T. Bucko, S. Lebegue, A. Gruneis, D. Rocca. Coupled cluster finite temperature simulations of periodic materials via machine learning. Npj Comput. Mater. 10, 68 (2024).

VI.4 - The most significant citations corresponding to the research/artistic/other outputs
1

T. Bjorkman, A. Gulans, A. V. Krasheninnikov, R. M. Nieminen. van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations. Phys. Rev. Lett. 108, 235502 (2012).

2

A. Falin, Q. Cai, E. J. G. Santos, D. Scullion, D. Qian, R. Zhang, Z. Yang, S. Huang, K. Watanabe, T. Taniguchi, M. R. Barnett, Y. Chen, R. S. Ruoff, L. H. Li. Mechanical properties of atomically thin boron nitride and the role of interlayer interactions. Nat. Commun. 8, 15815 (2017).

3

V. V. Gobre, A. Tkatchenko, Scaling laws for van der Waals interactions in nanostructured materials. Nat. Commun. 4, 2341 (2013).

4

V. Van Speybroeck, K. Hemelsoet, L. Joos, M. Waroquier, R. G. Bell, C. R. A. Catlow. Advances in theory and their application within the field of zeolite chemistry. Chem. Soc. Rev. 44, 7044 (2015).

5

D. Wang, T. Sheng, J. Chen, H.-F. Wang, P. Hu. Identifying the key obstacle in photocatalytic oxygen evolution on rutile TiO2. Nat. Commun. 1, 291 (2018).

VI.5 - Participation in conducting (leading) the most important research projects or art projects over the last six years
1

2016-2020: “Noncovalent interactions in systems of increasing complexity” APVV-15-105 (investigator)

2

2019-2022: “Reference calculations of properties, interactions, and reactivity of chemical systems”, VEGA-1/0777/19 (investigator).

3

2021-2025: "Towards reliable finite temperature ab initio calculations of molecules and materials" APVV-20-0127 (principal investigator)

4

2024-2028: "The role of configurational variability in the theoretical description of interactions of molecules and condensed systems" VEGA-1/0254/24 (principal investigator)

VII. - Overview of organizational experience related to higher education and research/artistic/other activities

VIII. - Overview of international mobilities and visits oriented on education and research/artistic/other activities in the given field of study

VIII.a - Name of the institution VIII.b - Address of the institution VIII.c - Duration (indicate the duration of stay) VIII.d - Mobility scheme, employment contract, other (describe)
University of Lorraine 91, avenue de la Libération, F-54001 Nancy Cedex November 2010, July 2011, November 2012, June 2014, June 2015, May-July 2016, July 2022, July 2023, July 2024 invited professor

IX. - Other relevant facts