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Central Database of Staff

  1. ADC Carbon dioxide capture in 2,2′-iminodiethanol aqueous solution from ab initio molecular dynamics simulations / Yoshiyuki Kubota, Tomáš Bučko
    In: Journal of Chemical Physics. - Roč. 149, č. 22 (2018), s. [1-9], Art. No. 224103
  2. ADC Monomolecular cracking of propane over acidic chabazite: An ab initio molecular dynamics and transition path sampling study / Tomáš Bučko ... [et al.]
    In: Journal of Catalysis. - Vol. 279, No. 1 (2011), s. 220-228
  3. ADC Ab Initio Study of Structure and Interconversion of Native Cellulose Phases / Tomáš Bučko ... [et al.]
    In: Journal of Physical Chemistry A. - Vol. 115, No. 135 (2011), s. 10097-10105
  4. ADC Computing RPA Adsorption Enthalpies by Machine Learning Thermodynamic Perturbation Theory / Bilal Chehaibou ... [et al.]
    In: Journal of Chemical Theory and Computation. - Roč. 15, č. 11 (2019), s. 6333-6342
  5. ADC The role of spatial constraints and entropy in the adsorption and transformation of hydrocarbons catalyzed by zeolites / Tomáš Bučko, Jürgen Hafner
    In: Journal of Catalysis. - Vol. 329, September (2015), s. 32-48
  6. ADC Ab initio calculation of the migration free energy of oxygen diffusion in pure and samarium-doped ceria / Julius Koettgen ... [et al.]
    In: Physical Review B [elektronický dokument]. - Roč. 97, č. 2 (2018), s. [1-11], Art. No. 024305 [print]
  7. ADC Effect of alkaline metal cations on the ionic structure of cryolite melts: Ab-initio NpT MD study / Tomáš Bučko, František Šimko
    In: Journal of Chemical Physics. - Roč. 148, č. 6 (2018), s. [1-9], Art. No. 064501
  8. ADC Negative thermal expansion of ScF3: Insights from density-functional molecular dynamics in the isothermal-isobaric ensemble / Petr Lazar, Tomáš Bučko, Jürgen Hafner
    In: Physical Review B - Condensed Matter and Materials Physics. - Vol. 92, No. 22 (2015), s. 4302-4302
  9. ADC On the work function of the surface Mo(001) and its temperature dependence: an ab initio molecular dynamics study / Tomáš Bučko, Michal Novotný, Ivan Černušák
    In: Journal of Physics. - Roč. 30, č. 50 (2018), s. [1-8], Art. No. 5001
  10. ADC Ab initio density functional investigation of the (001) surface of mordenite / Tomáš Bučko ... [et al.]
    In: Journal of Chemical Physics. - Vol. 117, No. 15 (2002), s. 7295-7305
  11. ADC Defect sites at the (001) surface of mordenite: An ab initio study / Tomáš Bučko, Ľubomír Benco, Jürgen Hafner
    In: Journal of Chemical Physics. - Vol. 118, No. 18 (2003), s. 8437-8445
  12. ADC Adsorption and vibrational spectroscopy of ammonia at mordenite: Ab initio study / Tomáš Bučko, Jürgen Hafner, Ľubomír Benco
    In: Journal of Chemical Physics. - Vol. 120, No. 21 (2004), s. 10263-10277
  13. ADC Bridging molecular dynamics and correlated wave-function methods for accurate finite-temperature properties / Dario Rocca ... [et al.]
    In: Physical Review Materials [elektronický dokument]. - Roč. 3, č. 4 (2019), s. [1-6], Art. No. 040801 [online]
  14. ADC Ab initio simulation of Lewis sites in mordenite and comparative study of the strength of active sites via CO adsorption / Ľubomír Benco ... [et al.]
    In: Journal of Physical Chemistry B. - Vol. 108, No. 36 (2004), s. 13656-13666
  15. ADC Active sites for the vapor phase Beckmann rearrangement over mordenite: An ab initio study / Tomáš Bučko, Jürgen Hafner, Ľubomír Benco
    In: Journal of Physical Chemistry A. - Vol. 108, No. 51 (2004), s. 11388-11397
  16. ADC Geometry optimization of periodic systems using internal coordinates / Tomáš Bučko, Jürgen Hafner, János G. Ángyán
    In: Journal of Chemical Physics. - Vol. 122, No. 12 (2005), Art. No. 124508
  17. ADC Adsorption and vibrational spectroscopy of CO on mordenite: Ab initio density-functional study / Tomáš Bučko, Jürgen Hafner, Ľubomír Benco
    In: Journal of Physical Chemistry B. - Vol. 109, No. 15 (2005), s. 7345-7357
  18. ADC Theoretical investigation of CO interaction with copper sites in zeolites: Periodic DFT and hybrid quantum mechanical/interatomic potential function study / Ota Bludský ... [et al.]
    In: Journal of Physical Chemistry B. - Vol. 109, No. 19 (2005), s. 9631-9638
  19. ADC Periodic DFT calculations of the stability of Al/Si substitutions and extraframework Zn2+ cations in mordenite and reaction pathway for the dissociation of H-2 and CH4 / Ľubomír Benco ... [et al.]
    In: Journal of Physical Chemistry B. - Vol. 109, No. 43 (2005), s. 20361-20369
  20. ADC Acid-based catalysis in zeolites investigated by density-functional methods / Jürgen Hafner, Ľubomír Benco, Tomáš Bučko
    In: Topics in Catalysis. - Vol. 37, No. 1 (2006), s. 41-54
  21. ADC A density functional theory study of molecular and dissociative adsorption of H-2 on active sites in mordenite / Ľubomír Benco ... [et al.]
    In: Journal of Physical Chemistry B. - Vol. 109, No. 47 (2005), s. 22491-22501
  22. ADC The dependence on ammonia pretreatment of N-O activation by Co(II) sites in zeolites: a DFT and ab initio molecular dynamics study / E. Broclawik ... [et al.]
    In: Journal of Molecular Modeling. - Vol. 23, No. 5 (2017), Art. No. 160 [13 s.]
  23. ADC Adsorption of NO in Fe2+-exchanged ferrierite. A density functional theory study / Ľubomír Benco ... [et al.]
    In: Journal of Physical Chemistry C. - Vol. 111, No. 2 (2007), s. 586-595
  24. ADC Carbocation branching observed in a simulation / A.L.L. East, T. Bučko, J. Hafner
    In: Journal of Physical Chemistry A. - Vol. 111, No. 27 (2007), s. 5945-5947
  25. ADC Proton exchange of small hydrocarbons over acidic chabazite: Ab initio study of entropic effects / Tomáš Bučko ... [et al.]
    In: Journal of Catalysis. - Vol. 250, No. 1 (2007), s. 171-183
  26. ADC Understanding Structure and Bonding of Multilayered Metal-Organic Nanostructures / David A. Egger ... [et al.]
    In: Journal of Physical Chemistry C. - Vol.117, No. 6 (2013), s. 3055-3061
  27. ADC Multiple adsorption of NO on Fe2+ cations in the alpha- and beta-positions of ferrierite: An experimental and density functional study / Ľ. Benco ... [et al.]
    In: Journal of Chemical Physics. - Vol. 111, No. 26 (2007), s. 9393-9402
  28. ADC Effect of the Al Siting on the Structure of Co(II) and Cu(II) Cationic Sites in Ferrierite. A Periodic DFT Molecular Dynamics and FTIR Study / Štěpán Sklenák ... [et al.]
    In: Journal of Physical Chemistry C. - Vol.117, No. 8 (2013), s. 3958-3968
  29. ADC Ab initio calculations of free-energy reaction barriers / Tomáš Bučko
    In: Journal of Physics - Condensed Matter. - Vol. 20, No. 6 (2008), Art. No. 064211
  30. ADC Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids / Tomáš Bučko ... [et al.]
    In: Physical Review B - Condensed Matter and Materials Physics. - Vol. 87, No. 6 (2013), s. 4110-4110
  31. ADC Improved Density Dependent Correction for the Description of London Dispersion Forces / Tomáš Bučko ... [et al.]
    In: Journal of Chemical Theory and Computation. - Vol. 9, No. 10 (2013), s. 4293-4299
  32. ADC Effects of Lattice Expansion on the Reactivity of a One-Dimensional Oxide / Cristina Africh ... [et al.]
    In: Journal of the American Chemical Society. - Vol. 131, No. 9 (2009), s. 3253-3259
  33. ADC Molecular adsorption and metal-support interaction for transition-metal clusters in zeolites: NO adsorption on Pd-n (n=1-6) clusters in mordenite / Robert Grybos ... [et al.]
    In: Journal of Chemical Physics. - Vol. 130, No. 10 (2009), Art. No. 104503
  34. ADC Interaction of NO Molecules with Pd Clusters: Ab Initio Density-Functional Study / Robert Grybos ... [et al.]
    In: Journal of Computational Chemistry. - Vol. 30, No. 12 (2009), s. 1910-1922
  35. ADC On the structure and dynamics of secondary n-alkyl cations / Allan L.L. East, Tomáš Bučko, Jürgen Hafner
    In: Journal of Chemical Physics. - Vol. 131, No. 10 (2009), Art. No. 104314
  36. ADC Activity and Reactivity of Fe2+ Cations in the Zeolite. Ab Initio Free-Energy MD Calculation of the N2O Dissociation over Iron-Exchanged Ferrierite / Ľubomír Benco, Tomáš Bučko, Jürgen Hafner
    In: Journal of Physical Chemistry C. - Vol. 113, No. 43 (2009), s. 18807-18816
  37. ADC Dissociative iodomethane adsorption on Ag-MOR and the formation of Agl clusters: an ab initio molecular dynamics study / Tomáš Bučko ... [et al.]
    In: Physical Chemistry Chemical Physics. - Vol. 19, No. 40 (2017), s. 27530-27543
  38. ADC Electronic Structure of Self-Assembled Monolayers on Au(111) Surfaces: The Impact of Backbone Polarizability / LinJun Wang ... [eta l.]
    In: Advanced Functional Materials. - Vol. 19, No. 23 (2009), s. 3766-3775
  39. ADC Spin crossover transition of Fe(phen)(2)(NCS)(2): periodic dispersion-corrected density-functional study / Tomáš Bučko ... [et al.]
    In: Physical Chemistry Chemical Physics. - Vol. 14, No. 16 (2012), s. 5389-5396
  40. ADC Mechanism of alkane dehydrogenation catalyzed by acidic zeolites: Ab initio transition path sampling / Tomáš Bučko ... [et al.]
    In: Journal of Chemical Physics. - Vol. 131, No. 21 (2009), Art. No. 214508
  41. ADC Simulation of Aqueous Dissolution of Lithium Manganate Spinel from First Principles / R. Benedek ... [et al.]
    In: Journal of Physical Chemistry C. - Vol. 116, No. 6 (2012), s. 4050-4059
  42. ADC Simultaneously Understanding the Geometric and Electronic Structure of Anthraceneselenolate on Au(111): A Combined Theoretical and Experimental Study / Anna M. Track ... [et al.]
    In: Journal of Physical Chemistry C. - Vol. 114, No. 6 (2010), s. 2677-2684
  43. ADC Assessment of ten DFT methods in predicting structures of sheet silicates: Importance of dispersion corrections / Daniel Tunega, Tomáš Bučko, Ali Zaoui
    In: Journal of Chemical Physics. - Vol. 137, Iss. 11 (2012), s. 14105-14105
  44. ADC 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 / Štěpán Sklenák ... [et al.]
    In: Journal of Catalysis. - Vol. 272, No. 2 (2010), s. 262-274
  45. ADC Van der Waals interactions between hydrocarbon molecules and zeolites: Periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Moller-Plesset perturbation theory / Florian Göltl ... [et al.]
    In: Journal of Chemical Physics. - Vol. 137, No. 11 (2012), s. 14111-14111
  46. ADC Entropy effects in hydrocarbon conversion reactions: free-energy integrations and transition-path sampling / Tomáš Bučko, Jürgen Hafner
    In: Journal of Physics - Condensed Matter. - Vol. 22, No. 38 (2010), s. 84201-84201, Art. No. 384201
  47. ADC A density functional study of the adsorption of methane-thiol on the (111) surfaces of the Ni-group metals: I. Molecular and dissociative adsorption / David Karhánek, Tomáš Bučko, Jürgen Hafner
    In: Journal of Physics - Condensed Matter. - Vol. 22, No. 26 (2010), s. 65005-65005, Art. No. 265005
  48. ADC A density functional study of the adsorption of methane-thiol on the (111) surfaces of the Ni-group metals: II. Vibrational spectroscopy / David Karhánek, Tomáš Bučko, Jürgen Hafner
    In: Journal of Physics - Condensed Matter. - Vol. 22, No. 26 (2010), s. 65006-65006, Art. No. 265006
  49. ADC Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections / Tomáš Bučko ... [et al.]
    In: Journal of Physical Chemistry A. - Vol. 114, No. 43 (2010), s. 11814-11824
  50. ADC Dehydrogenation of propane over Zn-MOR. Static and dynamic reaction energy diagram / Ľubomír Benco, Tomáš Bučko, Jürgen Hafner
    In: Journal of Catalysis. - Vol. 277, No. 1 (2011), s. 104-116
  51. ADC Understanding the Adsorption of CuPc and ZnPc on Noble Metal Surfaces by Combining Quantum-Mechanical Modelling and Photoelectron Spectroscopy / Yu Li Huang ... [et al.]
    In: Molecules. - Vol. 19, No. 3 (2014), s. 2969-2992
  52. ADC Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning / Tomáš Bučko ... [et al.]
    In: Journal of Chemical Physics. - Vol. 141, No. 3 (2014), Art. No. 34114
  53. ADC 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 / Jerome Rey ... [et al.]
    In: Journal of Catalysis. - č. 373 (2019), s. 361-373
  54. ADC Carbon dioxide capture in 2-aminoethanol aqueous solution from ab initio molecular dynamics simulations / Yoshiyuki Kubota, Toshiharu Ohnuma,Tomáš Bučko
    In: Journal of Chemical Physics. - Vol. 146, No. 9 (2017), Art. No. 094303 [9 s.]
  55. ADC Catalytic conversion of ethanol to 1,3-butadiene on MgO: A comprehensive mechanism elucidation using DFT calculations / William E. Taifan, Tomáš Bučko, Jonas Baltrusaitis
    In: Journal of Catalysis. - Vol. 346, Februar (2017), s. 78-91
  56. ADC A DFT investigation of the adsorption of iodine compounds and water in H-, Na-, Ag-, and Cu- mordenite / Siwar Chibani ... [et al.]
    In: Journal of Chemical Physics. - Vol. 144, No. 24 (2016), Art. No. 244705 [10 s.]
  57. ADC C-6 Coefficients and Dipole Polarizabilities for All Atoms and Many Ions in Rows 1-6 of the Periodic Table / Tim Gould, Tomáš Bučko
    In: Journal of Chemical Theory and Computation. - Vol. 12, No. 8 (2016), s. 3603-3613
  58. ADC Catalytic methyl mercaptan coupling to ethylene in chabazite: DFT study of the first C-C bond formation / J. Baltrusaitis ... [et al.]
    In: Applied Catalysis B-Environmental. - Vol. 187, June (2016), s. 195-203
  59. ADC On the structure of crystalline and molten cryolite: Insights from the ab initio molecular dynamics in NpT ensemble / Tomáš Bučko, František Šimko
    In: Journal of Chemical Physics. - Vol. 144, No. 6 (2016), Art. No. 064502 [10 s.]
  60. ADC Many-body dispersion corrections for periodic systems: an efficient reciprocal space implementation / Tomáš Bučko ... [et al.]
    In: Journal of Physics - Condensed Matter. - Vol. 28, No. 4 (2016), Art. No. 045201 [13 s.]
  61. ADC Competition of Secondary versus Tertiary Carbenium Routes for the Type B Isomerization of Alkenes over Acid Zeolites Quantified by Ab Initio Molecular Dynamics Simulations / Jerome Rey ... [et al.]
    In: ACS Catalysis [elektronický dokument]. - Roč. 9, č. 11 (2019), s. 9813-9828 [online]
  62. ADC A Fractionally Ionic Approach to Polarizability and van der Waals Many-Body Dispersion Calculations / Tim Gould ... [et al.]
    In: Journal of Chemical Theory and Computation. - Vol. 12, No. 12 (2016), s. 5920-5930
  63. ADC Transition state optimization of periodic systems using delocalized internal coordinates / Tomáš Bučko
    In: Theoretical Chemistry Accounts. - Roč. 137, č. 12 (2018), s. [1-11], Art. No. 164
  64. ADC Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections / Tomáš Bučko ... [et al.]
    In: Journal of Physical Chemistry A. - Vol. 114, No. 43 (2010), s. 11814-11824
  65. AFC Ab initio vibrational spectroscopy of molecular adsorbates in mordenite / Tomáš Bučko, Ľubomír Benco, Jürgen Hafner
    In: Molecular Sieves: From Basic Research to Industrial Applications, Part A-B. Book Series: Studies in Surface Science and Catalysis, Vol. 158. - ISBN 0-444-52082-1. - Amsterdam : Elsevier, 2005. - S. 601-608
  66. AFC A DFT study of the adsorption of butane in MOR and activation on the Lewis center / Ľubomír Benco ... [et al.]
    In: Molecular Sieves: From Basic Research to Industrial Applications, Part A-B. Book Series: Studies in Surface Science and Catalysis, Vol. 158. - ISBN 0-444-52082-1. - Amsterdam : Elsevier, 2005. - S. 939-946
  67. AFC Free energy calculation of the reaction path of the N2O decomposition over Fe(II)-ferrierite / Ľubomír Benco ... [et al.]
    In: Zeolites and Related Materials: Trends, Targets and Challenges. - [s.l.] : Elsevier, 2008. - S. 689-694
  68. AFC N2O decomposition on iron exchanged ferrierite. A combined periodic DFT and static in-situ FTIR study / Štěpán Sklenák ... [et al.]
    In: Zeolites and Related Materials: Trends, Targets and Challenges. - [S.l.] : Elsevier, 2008. - S. 713-716
  69. AFG Dynamical effects in catalytic reactions / Tomáš Bučko, Ľubomír Benco, Jürgen Hafner
    In: CESTC 2012. - Graz : Graz University, 2012. - Nestr. [1 s.]
  70. AFK Towards new nanomaterials based on BxCyNz molecules / Michal Novotný ... [et al.]
    In: CESTC 2014 [elektronický zdroj]. - ISBN 978-963-313-132-9. - [Budapest] : [Connections 2000], 2014. - S. 51 [online]
  71. BFA Structure and electronic properties of clean and wet Cs(001) / Halima Said, Tomáš Bučko
    In: CESTC 2019 [elektronický dokument] : 17th Central European Symposium on Theoretical Chemistry, 9. - 12. 9. 2019, Burg Schlaining, Austria. - Wien : Universität Wien, 2019. - S. 93-93 [online]