| 1 |
On the origin of the difference between type A and type B skeletal isomerization of alkenes catalyzed by zeolites: The crucial input of ab initio molecular dynamics
Rey J, Gomez A, Raybaud P, Chizallet C, Bucko T
Journal of Catalysis, 373, 361, 2019 |
| 2 |
Catalytic conversion of ethanol to 1,3-butadiene on MgO: A comprehensive mechanism elucidation using DFT calculations
Taifan WE, Bucko T, Baltrusaitis J
Journal of Catalysis, 346, 78, 2017 |
| 3 |
Catalytic methyl mercaptan coupling to ethylene in chabazite: DFT study of the first C-C bond formation
Baltrusaitis J, Bucko T, Michaels W, Makkee M, Mul G
Applied Catalysis B: Environmental, 187, 195, 2016 |
| 4 |
The role of spatial constraints and entropy in the adsorption and transformation of hydrocarbons catalyzed by zeolites
Bucko T, Hafner J
Journal of Catalysis, 329, 32, 2015 |
| 5 |
Dehydrogenation of propane over Zn-MOR. Static and dynamic reaction energy diagram
Benco L, Bucko T, Hafner J
Journal of Catalysis, 277(1), 104, 2011 |
| 6 |
Monomolecular cracking of propane over acidic chabazite: An ab initio molecular dynamics and transition path sampling study
Bucko T, Benco L, Hafner J, Angyan JG
Journal of Catalysis, 279(1), 220, 2011 |
| 7 |
Ab Initio Study of Structure and Interconversion of Native Cellulose Phases
Bucko T, Tunega D, Angyan JG, Hafner J
Journal of Physical Chemistry A, 115(35), 10097, 2011 |
| 8 |
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 multispectral study
Sklenak S, Andrikopoulos PC, Boekfa B, Jansang B, Novakova J, Benco L, Bucko T, Hafner J, Dedecek J, Sobalik Z
Journal of Catalysis, 272(2), 262, 2010 |
| 9 |
Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections
Bucko T, Hafner J, Lebegue S, Angyan JG
Journal of Physical Chemistry A, 114(43), 11814, 2010 |
| 10 |
Electronic Structure of Self-Assembled Monolayers on Au(111) Surfaces: The Impact of Backbone Polarizability
Wang LJ, Rangger GM, Romaner L, Heimel G, Bucko T, Ma ZY, Li QK, Shuai Z, Zojer E
Advanced Functional Materials, 19(23), 3766, 2009 |
