Search Results - "BUCKO, Tomas"

Transition state optimization of periodic systems using delocalized internal coordinates by Bučko, Tomáš

“…In this work, we adapt our algorithm for relaxations of periodic systems (Bucko et al. in J Chem Phys 122: 124508, 2005 ) in delocalized internal coordinates…”
Get full text

Effect of molecular impurities on properties of clean and cesiated Mo(001) surface: A DFT study of the low coverage limit by Said, Halima, Bučko, Tomáš

“…A random search of configuration space at the density functional theory level has been performed to explore the structures created upon chemisorption of small…”
Get full text

Methanol carbonylation over acid mordenite: Insights from ab initio molecular dynamics and machine learning thermodynamic perturbation theory by Gešvandtnerová, Monika, Rocca, Dario, Bučko, Tomáš

“…[Display omitted] •Free energy barriers determined for reactions in the side pocket and main channel.•Predictions at multiple DFT approximations made possible…”
Get full text

The role of spatial constraints and entropy in the adsorption and transformation of hydrocarbons catalyzed by zeolites by Bučko, Tomáš, Hafner, Jürgen

“…[Display omitted] •Effect of confinement due to the zeolite framework geometry is studied using DFT MD.•Adsorption and protolytic cracking of propane in…”
Get full text

Catalytic conversion of ethanol to 1,3-butadiene on MgO: A comprehensive mechanism elucidation using DFT calculations by Taifan, William E., Bučko, Tomáš, Baltrusaitis, Jonas

“…[Display omitted] •Density Functional Theory calculations of ethanol to form 1,3-butadiene were performed.•Undoped MgO was used as a model catalyst with Mg3c…”
Get full text

Dynamic Features of Transition States for β‐Scission Reactions of Alkenes over Acid Zeolites Revealed by AIMD Simulations by Rey, Jérôme, Bignaud, Charles, Raybaud, Pascal, Bučko, Tomáš, Chizallet, Céline

“…Zeolite‐catalyzed alkene cracking is key to optimize the size of hydrocarbons. The nature and stability of intermediates and transition states (TS) are,…”
Get full text

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 by Göltl, Florian, Grüneis, Andreas, Bučko, Tomas, Hafner, Jürgen

“…The adsorption of small alkane molecules in purely siliceous and protonated chabazite has been investigated at different levels of theory: (i)…”
Get more information

Monomolecular mechanisms of isobutanol conversion to butenes catalyzed by acidic zeolites: Alcohol isomerization as a key to the production of linear butenes by Gešvandtnerová, Monika, Bučko, Tomáš, Raybaud, Pascal, Chizallet, Céline

“…[Display omitted] •Branched and linear alkenes formation proceeds via alkohol isomerizations.•A favourable single-step mechanism for linear butenes formation…”
Get full text

Monomolecular cracking of propane over acidic chabazite: An ab initio molecular dynamics and transition path sampling study by Bučko, Tomáš, Benco, Lubomir, Hafner, Jürgen, Ángyán, János G.

“…The monomolecular Haag-Dessau mechanism for propane cracking over acidic chabazite has been studied using dispersion-corrected periodic DFT calculations in…”
Get full text

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 by Rey, Jérôme, Gomez, Axel, Raybaud, Pascal, Chizallet, Céline, Bučko, Tomáš

“…[Display omitted] •The mechanism of alkene isomerizations in chabazite is investigated by DFT.•The origin of the higher rate of type A versus type B…”
Get full text

Reference‐Quality Free Energy Barriers in Catalysis from Machine Learning Thermodynamic Perturbation Theory by Rey, Jérôme, Chizallet, Céline, Rocca, Dario, Bučko, Tomáš, Badawi, Michael

“…For the first time, we report calculations of the free energies of activation of cracking and isomerization reactions of alkenes that combine several different…”
Get full text

Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids by Bučko, Tomáš, Lebègue, S., Hafner, Jürgen, Ángyán, J. G.

“…The method proposed by Tkatchenko and Scheffler [Phys. Rev. Lett. 102, 073005 (2009) (http://dx.doi.org/10.1103/PhysRevLett. 102.073005)] to correct density…”
Get full text

Ab initio molecular dynamics investigation of Cs adsorption on Mo(0 0 1): Beyond a single monolayer coverage by Said, Halima, Novotný, Michal, Černušák, Ivan, Bučko, Tomáš

“…[Display omitted] •In-depth insight into the finite-T properties of Cs@Mo(0 0 1) achieved via AIMD.•Mono- and multi-layer Cs depositions systematically…”
Get full text

Hybrid localized graph kernel for machine learning energy‐related properties of molecules and solids by Casier, Bastien, Chagas da Silva, Mauricio, Badawi, Michael, Pascale, Fabien, Bučko, Tomáš, Lebègue, Sébastien, Rocca, Dario

“…Nowadays, the coupling of electronic structure and machine learning techniques serves as a powerful tool to predict chemical and physical properties of a broad…”
Get full text

Spin crossover transition of Fe(phen)2(NCS)2: periodic dispersion-corrected density-functional study by Bučko, Tomáš, Hafner, Jürgen, Lebègue, Sébastien, Ángyán, János G

“…Periodic dispersion corrected DFT calculations have been performed to study the spin-crossover transition of Fe(phen)(2)(NCS)(2) in the molecular and in the…”
Get more information

Understanding the Fundamentals of Microporosity Upgrading in Zeolites: Increasing Diffusion and Catalytic Performances by Qin, Zhengxing, Zeng, Shu, Melinte, Georgian, Bučko, Tomáš, Badawi, Michael, Shen, Yanfeng, Gilson, Jean‐Pierre, Ersen, Ovidiu, Wei, Yingxu, Liu, Zhongmin, Liu, Xinmei, Yan, Zifeng, Xu, Shutao, Valtchev, Valentin, Mintova, Svetlana

“…Hierarchical zeolites are regarded as promising catalysts due to their well‐developed porosity, increased accessible surface area, and minimal diffusion…”
Get full text

Coupled cluster finite temperature simulations of periodic materials via machine learning by Herzog, Basile, Gallo, Alejandro, Hummel, Felix, Badawi, Michael, Bučko, Tomáš, Lebègue, Sébastien, Grüneis, Andreas, Rocca, Dario

“…Density functional theory is the workhorse of materials simulations. Unfortunately, the quality of results often varies depending on the specific choice of the…”
Get full text

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 by SKLENAK, Stepan, ANDRIKOPOULOS, Prokopis C, BOEKFA, Bundet, JANSANG, Bavornpon, NOVAKOVA, Jana, BENCO, Lubomir, BUCKO, Tomas, HAFNER, Juergen, DEDECEK, Jiří, SOBALIK, Zdeněk

“…Two Fe(II) cations accommodated in two adjacent [beta] sites of Fe-ferrierite form the active site responsible for the superior activity of Fe-ferrierite in…”
Get full text

Understanding the adsorption of CuPc and ZnPc on noble metal surfaces by combining quantum-mechanical modelling and photoelectron spectroscopy by Huang, Yu Li, Wruss, Elisabeth, Egger, David A, Kera, Satoshi, Ueno, Nobuo, Saidi, Wissam A, Bucko, Tomas, Wee, Andrew T S, Zojer, Egbert

“…Phthalocyanines are an important class of organic semiconductors and, thus, their interfaces with metals are both of fundamental and practical relevance. In…”
Get full text

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 by Sklenak, Stepan, Andrikopoulos, Prokopis C, Whittleton, Sarah R, Jirglova, Hana, Sazama, Petr, Benco, Lubomir, Bucko, Tomas, Hafner, Juergen, Sobalik, Zdenek

“…Periodic DFT molecular dynamics and FTIR spectroscopy were used to investigate the cationic sites of ferrierite exchanged with Co(II) and Cu(II) and their…”
Get full text