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 Møller-Plesset perturbation theory
Göltl, Florian, Grüneis, Andreas, Bučko, Tomas, Hafner, Jürgen
Published in The Journal of chemical physics (21.09.2012)
Published in The Journal of chemical physics (21.09.2012)
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Monomolecular mechanisms of isobutanol conversion to butenes catalyzed by acidic zeolites: Alcohol isomerization as a key to the production of linear butenes
Gešvandtnerová, Monika, Bučko, Tomáš, Raybaud, Pascal, Chizallet, Céline
Published in Journal of catalysis (01.09.2022)
Published in Journal of catalysis (01.09.2022)
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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, Jérôme, Gomez, Axel, Raybaud, Pascal, Chizallet, Céline, Bučko, Tomáš
Published in Chinese journal of catalysis (01.05.2019)
Published in Chinese journal of catalysis (01.05.2019)
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Investigating the role of dispersion corrections and anharmonic effects on the phase transition in SrZrS3: A systematic analysis from AIMD free energy calculations
Jaykhedkar, Namrata, Bystrický, Roman, Sýkora, Milan, Bučko, Tomáš
Published in The Journal of chemical physics (07.01.2024)
Published in The Journal of chemical physics (07.01.2024)
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Machine learning thermodynamic perturbation theory offers accurate activation free energies at the RPA level for alkene isomerization in zeolites
Rey, Jérôme, Badawi, Michael, Rocca, Dario, Chizallet, Céline, Bučko, Tomáš
Published in Catalysis science & technology (16.09.2024)
Published in Catalysis science & technology (16.09.2024)
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Ab initio molecular dynamics investigation of Cs adsorption on Mo(0 0 1): Beyond a single monolayer coverage
Said, Halima, Novotný, Michal, Černušák, Ivan, Bučko, Tomáš
Published in Applied surface science (01.09.2021)
Published in Applied surface science (01.09.2021)
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