Search results
- 1.0585773 - ÚOCHB 2025 RIV NL eng J - Journal Article
Halámek, J. - Bulánek, R. - Rubeš, Miroslav - Bludský, Ota
Properties of multiple Lewis acid sites in alkali metal-exchanged chabazites probed by CO adsorption.
Microporous and Mesoporous Materials. Roč. 374, June (2024), č. článku 113152. ISSN 1387-1811. E-ISSN 1873-3093
R&D Projects: GA ČR(CZ) GA20-12735S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : ab initio modeling * adsorption * lewis acid sites * alkali metal * carbon monoxide * chabazite * FT-IR * calorimetry
Impact factor: 5.2, year: 2022
Method of publishing: Limited access
https://doi.org/10.1016/j.micromeso.2024.113152
Permanent Link: https://hdl.handle.net/11104/0353453 - 2.0574287 - ÚOCHB 2024 RIV US eng J - Journal Article
Trachta, Michal - Bludský, Ota - Vaculík, J. - Bulánek, R. - Rubeš, Miroslav
Investigation of Brønsted acidity in zeolites through adsorbates with diverse proton affinities.
Scientific Reports. Roč. 13, July (2023), č. článku 12380. ISSN 2045-2322. E-ISSN 2045-2322
R&D Projects: GA ČR(CZ) GA20-12735S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : initio molecular dynamics * NMR chemical shifts * solid acids
OECD category: Physical chemistry
Impact factor: 4.6, year: 2022
Method of publishing: Open access
https://doi.org/10.1038/s41598-023-39667-5
Permanent Link: https://hdl.handle.net/11104/0344630 - 3.0573727 - ÚOCHB 2024 RIV NL eng J - Journal Article
Trachta, Michal - Volný, Tomáš - Bulánek, R. - Koudelková, E. - Halámek, J. - Rubeš, Miroslav - Shamzhy, M. - Mazur, M. - Čejka, J. - Bludský, Ota
Strong CO2 adsorption in narrow-pore ADOR zeolites: A combined experimental and computational study on IPC-12 and related structures.
Journal of CO2 Utilization. Roč. 74, August (2023), č. článku 102548. ISSN 2212-9820. E-ISSN 2212-9839
R&D Projects: GA ČR(CZ) GA20-12735S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : ADOR * zeolites * adsorption * carbon dioxide * ab initio modeling * Metropolis Monte Carlo * importance sampling
OECD category: Physical chemistry
Impact factor: 7.7, year: 2022
Method of publishing: Open access
https://doi.org/10.1016/j.jcou.2023.102548
Permanent Link: https://hdl.handle.net/11104/0344115 - 4.0571911 - ÚOCHB 2024 RIV US eng J - Journal Article
Trachta, Michal - Volný, Tomáš - Rubeš, Miroslav - Bulánek, R. - Bludský, Ota
QM-MM Approach to the Accurate Description of Slow Diffusion in Porous Materials.
Journal of Physical Chemistry C. Roč. 127, č. 18 (2023), s. 8856-8863. ISSN 1932-7447. E-ISSN 1932-7455
R&D Projects: GA ČR(CZ) GA20-12735S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : framework flexibility * modeling adsorption * silica zeolites
OECD category: Physical chemistry
Impact factor: 3.7, year: 2022
Method of publishing: Open access
https://doi.org/10.1021/acs.jpcc.3c01340
Permanent Link: https://hdl.handle.net/11104/0342798 - 5.0558951 - ÚOCHB 2023 RIV NL eng J - Journal Article
Rubeš, Miroslav - Trachta, Michal - Vaculík, J. - Bulánek, R. - Bludský, Ota
The analysis of the BAS OH band in zeolites.
Microporous and Mesoporous Materials. Roč. 341, August (2022), č. článku 112052. ISSN 1387-1811. E-ISSN 1873-3093
R&D Projects: GA ČR(CZ) GA19-19542S
Research Infrastructure: IT4Innovations - 90070; CESNET II - 90042; CERIT-SC - 90085; CEMNAT II - 90103
Institutional support: RVO:61388963
Keywords : acidic zeolites * ab initio calculations * IR spectra
OECD category: Physical chemistry
Impact factor: 5.2, year: 2022
Method of publishing: Limited access
https://doi.org/10.1016/j.micromeso.2022.112052
Permanent Link: https://hdl.handle.net/11104/0332433 - 6.0557524 - ÚOCHB 2023 RIV GB eng J - Journal Article
Trachta, Michal - Bulánek, R. - Bludský, Ota - Rubeš, Miroslav
Brønsted acidity in zeolites measured by deprotonation energy.
Scientific Reports. Roč. 12, č. 1 (2022), č. článku 7301. ISSN 2045-2322. E-ISSN 2045-2322
R&D Projects: GA ČR(CZ) GA19-19542S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : quantum mechanics * ab-initio * solid acids
OECD category: Physical chemistry
Impact factor: 4.6, year: 2022
Method of publishing: Open access
https://doi.org/10.1038/s41598-022-11354-x
Permanent Link: http://hdl.handle.net/11104/0331492
Research data: Zeolite Structures - 7.0556397 - ÚOCHB 2023 RIV US eng J - Journal Article
Trachta, Michal - Rubeš, Miroslav - Bludský, Ota
Toward accurate ab initio modeling of siliceous zeolite structures.
Journal of Chemical Physics. Roč. 156, č. 9 (2022), č. článku 094708. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR(CZ) GA20-12735S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : molecular dynamics * crystal structure * single crystal
OECD category: Physical chemistry
Impact factor: 4.4, year: 2022
Method of publishing: Open access
https://doi.org/10.1063/5.0083191
Permanent Link: http://hdl.handle.net/11104/0331040 - 8.0553192 - ÚOCHB 2023 RIV NL eng J - Journal Article
Bulánek, R. - Vaculík, J. - Veselý, O. - Přech, J. - Kubů, M. - Rubeš, Miroslav - Bludský, Ota
Reactivity of internal vs. external Brønsted acid sites in nanosponge MFI: H/D exchange kinetic study.
Microporous and Mesoporous Materials. Roč. 332, February (2022), č. článku 111717. ISSN 1387-1811. E-ISSN 1873-3093
R&D Projects: GA ČR(CZ) GA19-19542S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : acidity * zeolites * MFI * isotopic exchange * two-dimensional * nanosponge * DFT * theory * external sites
OECD category: Physical chemistry
Impact factor: 5.2, year: 2022
Method of publishing: Limited access
https://doi.org/10.1016/j.micromeso.2022.111717
Permanent Link: http://hdl.handle.net/11104/0328191 - 9.0541257 - ÚOCHB 2022 RIV NL eng J - Journal Article
Rubeš, Miroslav - Koudelková, E. - Vaculík, J. - Trachta, Michal - Bulánek, R. - Bludský, Ota
Analysis of the BAS OH band reveals a non-statistical incorporation of Al into the MOR framework.
Microporous and Mesoporous Materials. Roč. 317, Apr (2021), č. článku 110994. ISSN 1387-1811. E-ISSN 1873-3093
R&D Projects: GA ČR(CZ) GA19-19542S
Institutional support: RVO:61388963
Keywords : acidic zeolites * ab initio calculations * IR spectra * isosteric heats * CO adsorption
OECD category: Physical chemistry
Impact factor: 5.876, year: 2021
Method of publishing: Limited access
https://doi.org/10.1016/j.micromeso.2021.110994
Permanent Link: http://hdl.handle.net/11104/0318845 - 10.0521835 - ÚOCHB 2021 RIV NL eng J - Journal Article
Bulánek, R. - Koudelková, E. - Trachta, Michal - Bludský, Ota - Rubeš, Miroslav
Re-examining the interpretation of CO adsorbed on Lewis acid sites of alkali metal-exchanged MOR zeolite.
Microporous and Mesoporous Materials. Roč. 296, April (2020), č. článku 110007. ISSN 1387-1811. E-ISSN 1873-3093
R&D Projects: GA ČR(CZ) GA17-07642S
Institutional support: RVO:61388963
Keywords : CO * zeolites * Lewis acid sites * ab initio calculations * isosteric heats * IR spectra
OECD category: Physical chemistry
Impact factor: 5.455, year: 2020
Method of publishing: Limited access
https://www.sciencedirect.com/science/article/pii/S138718112030010X?via%3Dihub
Permanent Link: http://hdl.handle.net/11104/0306392