Tomas Bucko
TitoloCitata daAnno
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
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), 034114, 2014
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
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), 124508, 2005
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), 114105, 2012
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
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
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
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
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
Ab initio calculations of free-energy reaction barriers
T Bucko
Journal of Physics: Condensed Matter 20 (6), 064211, 2008
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
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
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
A density functional theory study of molecular and dissociative adsorption of H2 on active sites in mordenite
L Benco, T Bucko, J Hafner, H Toulhoat
The Journal of Physical Chemistry B 109 (47), 22491-22501, 2005
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
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
Il sistema al momento non puň eseguire l'operazione. Riprova piů tardi.
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