Tomas Bucko
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Improved description of the structure of molecular and layered crystals: ab initio DFT calculations with van der Waals corrections
T Bucko, J Hafner, S Lebčgue, JG Angyán
The Journal of Physical Chemistry A 114 (43), 11814-11824, 2010
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
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), 2014
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
Geometry optimization of periodic systems using internal coordinates
T Bučko, J Hafner, JG Ángyán
The Journal of chemical physics 122 (12), 2005
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), 2012
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
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), 2012
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
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
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
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
Ab initio calculations of free-energy reaction barriers
T Bucko
Journal of Physics: Condensed Matter 20 (6), 064211, 2008
C6 Coefficients and Dipole Polarizabilities for All Atoms and Many Ions in Rows 1–6 of the Periodic Table
T Gould, T Bucko
Journal of chemical theory and computation 12 (8), 3603-3613, 2016
Catalytic conversion of ethanol to 1, 3-butadiene on MgO: A comprehensive mechanism elucidation using DFT calculations
WE Taifan, T Bučko, J Baltrusaitis
Journal of catalysis 346, 78-91, 2017
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
A DFT investigation of the adsorption of iodine compounds and water in H-, Na-, Ag-, and Cu-mordenite
S Chibani, M Chebbi, S Lebčgue, T Bučko, M Badawi
The Journal of chemical physics 144 (24), 2016
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
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
Spin crossover transition of Fe (phen) 2 (NCS) 2: periodic dispersion-corrected density-functional study
T Bučko, J Hafner, S Lebčgue, JG Ángyán
Physical Chemistry Chemical Physics 14 (16), 5389-5396, 2012
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