Tomas Bucko
Title
Cited by
Cited by
Year
Improved description of the structure of molecular and layered crystals: ab initio DFT calculations with van der Waals corrections
T Bucko, J Hafner, S Lebegue, JG Angyán
The Journal of Physical Chemistry A 114 (43), 11814-11824, 2010
7582010
Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids
T Bučko, S Lebčgue, J Hafner, JG Angyan
Physical Review B 87 (6), 064110, 2013
2762013
Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning
T Bučko, S Lebčgue, JG Ángyán, J Hafner
The Journal of chemical physics 141 (3), 034114, 2014
1432014
Improved density dependent correction for the description of London dispersion forces
T Bucko, S Lebegue, J Hafner, JG Angyan
Journal of chemical theory and computation 9 (10), 4293-4299, 2013
1332013
Van der Waals interactions between hydrocarbon molecules and zeolites: Periodic calculations at different levels of theory, from density functional theory to the random phase …
F Göltl, A Grüneis, T Bučko, J Hafner
The Journal of chemical physics 137 (11), 114111, 2012
1192012
N2O decomposition over Fe-zeolites: Structure of the active sites and the origin of the distinct reactivity of Fe-ferrierite, Fe-ZSM-5, and Fe-beta. A combined periodic DFT and …
S Sklenak, PC Andrikopoulos, B Boekfa, B Jansang, J Nováková, L Benco, ...
Journal of Catalysis 272 (2), 262-274, 2010
1112010
Geometry optimization of periodic systems using internal coordinates
T Bučko, J Hafner, JG Ángyán
The Journal of chemical physics 122 (12), 124508, 2005
1112005
Many-body dispersion corrections for periodic systems: an efficient reciprocal space implementation
T Bučko, S Lebčgue, T Gould, JG Ángyán
Journal of Physics: Condensed Matter 28 (4), 045201, 2016
962016
Assessment of ten DFT methods in predicting structures of sheet silicates: Importance of dispersion corrections
D Tunega, T Bučko, A Zaoui
The Journal of chemical physics 137 (11), 114105, 2012
952012
A density-functional study of the adsorption of methane-thiol on the (111) surfaces of the Ni-group metals: II. Vibrational spectroscopy
D Karhánek, T Bučko, J Hafner
Journal of Physics: Condensed Matter 22 (26), 265006, 2010
882010
Monomolecular cracking of propane over acidic chabazite: An ab initio molecular dynamics and transition path sampling study
T Bučko, L Benco, J Hafner, JG Ángyán
Journal of catalysis 279 (1), 220-228, 2011
872011
Theoretical investigation of CO interaction with copper sites in zeolites: Periodic DFT and hybrid quantum mechanical/interatomic potential function study
O Bludský, M Silhan, P Nachtigall, T Bucko, L Benco, J Hafner
The journal of physical chemistry B 109 (19), 9631-9638, 2005
762005
Understanding the adsorption of CuPc and ZnPc on noble metal surfaces by combining quantum-mechanical modelling and photoelectron spectroscopy
YL Huang, E Wruss, DA Egger, S Kera, N Ueno, WA Saidi, T Bucko, ...
Molecules 19 (3), 2969-2992, 2014
662014
Ab initio calculations of free-energy reaction barriers
T Bucko
Journal of Physics: Condensed Matter 20 (6), 064211, 2008
652008
A fractionally ionic approach to polarizability and van der Waals many-body dispersion calculations
T Gould, S Lebegue, JG Ángyán, T Bučko
Journal of chemical theory and computation 12 (12), 5920-5930, 2016
612016
Simulation of aqueous dissolution of lithium manganate spinel from first principles
R Benedek, MM Thackeray, J Low, T Bučko
The Journal of Physical Chemistry C 116 (6), 4050-4059, 2012
602012
Periodic DFT calculations of the stability of Al/Si substitutions and extraframework Zn2+ cations in mordenite and reaction pathway for the dissociation of H2 and CH4
L Benco, T Bucko, J Hafner, H Toulhoat
The Journal of Physical Chemistry B 109 (43), 20361-20369, 2005
582005
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
552015
Mechanism of alkane dehydrogenation catalyzed by acidic zeolites: Ab initio transition path sampling
T Bučko, L Benco, O Dubay, C Dellago, J Hafner
The Journal of chemical physics 131 (21), 214508, 2009
552009
Ab initio simulation of Lewis sites in mordenite and comparative study of the strength of active sites via CO adsorption
L Benco, T Bucko, J Hafner, H Toulhoat
The Journal of Physical Chemistry B 108 (36), 13656-13666, 2004
552004
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Articles 1–20