| Improved description of the structure of molecular and layered crystals: ab initio DFT calculations with van der Waals corrections T Bucko, J Hafner, S Lebègue, JG Angyán The Journal of Physical Chemistry A 114 (43), 11814-11824, 2010 | 1124 | 2010 |
| Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids T Bučko, S Lebègue, J Hafner, JG Angyan Physical Review B—Condensed Matter and Materials Physics 87 (6), 064110, 2013 | 390 | 2013 |
| 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 | 237 | 2013 |
| Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning T Bučko, S Lebègue, JG Ángyán, J Hafner The Journal of chemical physics 141 (3), 2014 | 233 | 2014 |
| Geometry optimization of periodic systems using internal coordinates T Bučko, J Hafner, JG Ángyán The Journal of chemical physics 122 (12), 2005 | 168 | 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 | 160 | 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 | 153 | 2010 |
| Many-body dispersion corrections for periodic systems: an efficient reciprocal space implementation T Bučko, S Lebègue, T Gould, JG Ángyán Journal of Physics: Condensed Matter 28 (4), 045201, 2016 | 143 | 2016 |
| 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 | 143 | 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 | 136 | 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 | 124 | 2011 |
| A fractionally ionic approach to polarizability and van der Waals many-body dispersion calculations T Gould, S Lebegue, JG Angyan, T Bučko Journal of chemical theory and computation 12 (12), 5920-5930, 2016 | 120 | 2016 |
| Ab initio calculations of free-energy reaction barriers T Bucko Journal of Physics: Condensed Matter 20 (6), 064211, 2008 | 106 | 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 | 105 | 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 | 92 | 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 | 83 | 2005 |
| A DFT investigation of the adsorption of iodine compounds and water in H-, Na-, Ag-, and Cu-mordenite S Chibani, M Chebbi, S Lebègue, T Bučko, M Badawi The Journal of chemical physics 144 (24), 2016 | 81 | 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 | 80 | 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 | 80 | 2014 |
| 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 | 71 | 2012 |
sebastien lebegueCNRSGeverifieerd e-mailadres voor univ-lorraine.fr
