Search results
- 1.0389995 - ÚFCH JH 2014 RIV US eng J - Journal Article
Sklenák, Štěpán - Andrikopoulos, Prokopis C. - Whittleton, Sarah R. - Jirglová, Hana - Sazama, Petr - Benco, L. - Bucko, T. - Hafner, J. - Sobalík, Zdeněk
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.
Journal of Physical Chemistry C. Roč. 117, č. 8 (2013), s. 3958-3968. ISSN 1932-7447. E-ISSN 1932-7455
R&D Projects: GA AV ČR IAA400400812; GA ČR GA203/09/1627
Institutional support: RVO:61388955
Keywords : SELECTIVE CATALYTIC-REDUCTION * HIGH-RESOLUTION AL-27 * DENSITY-FUNCTIONAL THEORY
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.835, year: 2013
Permanent Link: http://hdl.handle.net/11104/0230254 - 2.0389992 - ÚFCH JH 2014 RIV DE eng J - Journal Article
Andrikopoulos, Prokopis C. - Sobalík, Zdeněk - Nováková, Jana - Sazama, Petr - Sklenák, Štěpán
Mechanism of Framework Oxygen Exchange in Fe-Zeolites: A Combined DFT and Mass Spectrometry Study.
ChemPhysChem. Roč. 14, č. 3 (2013), s. 520-531. ISSN 1439-4235. E-ISSN 1439-7641
R&D Projects: GA AV ČR IAA400400812; GA ČR GA203/09/1627
Institutional support: RVO:61388955
Keywords : density functional theory * iron * zeolites
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.360, year: 2013
Permanent Link: http://hdl.handle.net/11104/0218880 - 3.0375973 - ÚFCH JH 2013 RIV US eng J - Journal Article
Wang, J. - Sklenák, Štěpán - Liu, A. - Felczak, K. - Wu, Y. - Li, Y. - Yan, H.
Role of Glutamate 64 in the Activation of the Prodrug 5-Fluorocytosine by Yeast Cytosine Deaminase.
Biochemistry. Roč. 51, č. 1 (2012), s. 475-486. ISSN 0006-2960
R&D Projects: GA AV ČR IAA400400812; GA AV ČR IAA400400908; GA ČR GA203/09/1627
Institutional research plan: CEZ:AV0Z40400503
Keywords : transition-state analog * barrier hydrogen-bond * side-chain amides
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.377, year: 2012
Permanent Link: http://hdl.handle.net/11104/0208496 - 4.0372239 - ÚFCH JH 2012 RIV NL eng J - Journal Article
Sazama, Petr - Wichterlová, Blanka - Dědeček, Jiří - Tvarůžková, Zdenka - Musilová, Zuzana - Palumbo, L. - Sklenák, Štěpán - Gonsiorová, O.
FTIR and (27)Al MAS NMR analysis of the effect of framework Al- and Si-defects in micro- and micro-mesoporous H-ZSM-5 on conversion of methanol to hydrocarbons.
Microporous and Mesoporous Materials. Roč. 143, č. 1 (2011), s. 87-96. ISSN 1387-1811. E-ISSN 1873-3093
R&D Projects: GA ČR GP203/08/P593; GA AV ČR IAA400400812; GA AV ČR IAA400400904
Institutional research plan: CEZ:AV0Z40400503
Keywords : micro-mesoporous H-ZSM-5 zeolite * framework defects * FTIR
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.285, year: 2011
Permanent Link: http://hdl.handle.net/11104/0205602 - 5.0360036 - ÚFCH JH 2012 RIV US eng J - Journal Article
Dědeček, Jiří - Lucero, Melissa Jeanine - Li, Chengbin - Gao, Fei - Klein, Petr - Urbanová, Martina - Tvarůžková, Zdenka - Sazama, Petr - Sklenák, Štěpán
Complex Analysis of the Aluminum Siting in the Framework of Silicon-Rich Zeolites. A Case Study on Ferrierites.
Journal of Physical Chemistry C. Roč. 115, č. 22 (2011), s. 11056-11064. ISSN 1932-7447. E-ISSN 1932-7455
R&D Projects: GA AV ČR IAA400400812; GA AV ČR IAA400400908; GA AV ČR IAA400400904; GA ČR GA203/09/1627; GA ČR GP203/08/P593; GA AV ČR KAN100400702
Institutional research plan: CEZ:AV0Z40400503
Keywords : ferrierites * zeolites * aluminosilicates
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.805, year: 2011
Permanent Link: http://hdl.handle.net/11104/0197685 - 6.0345231 - ÚFCH JH 2011 RIV US eng J - Journal Article
Sklenák, Štěpán - Andrikopoulos, Prokopis C. - Boekfa, Bundet - Jansang, Bavornpon - Nováková, Jana - Benco, L. - Bucko, T. - Hafner, J. - Dědeček, Jiří - Sobalík, Zdeněk
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.
Journal of Catalysis. Roč. 272, č. 2 (2010), s. 262-274. ISSN 0021-9517. E-ISSN 1090-2694
R&D Projects: GA AV ČR IAA400400812; GA AV ČR IAA400400908; GA AV ČR IAA400400904; GA ČR GA203/09/1627; GA AV ČR KAN100400702
Institutional research plan: CEZ:AV0Z40400503
Keywords : N2O decomposition * Fe in ferrierite * Fe in ZSM-5
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.415, year: 2010
Permanent Link: http://hdl.handle.net/11104/0186547 - 7.0336493 - ÚFCH JH 2010 RIV US eng J - Journal Article
Dědeček, Jiří - Sklenák, Štěpán - Li, Chengbin - Gao, Fei - Brus, Jiří - Zhu, Q. - Tatsumi, T.
Effect of Al/Si Substitutions and Silanol Nests on the Local Geometry of Si and Al Framework Sites in Silicone-Rich Zeolites: A Combined High Resolution Al-27 and Si-29 NMR and Density Functional Theory/Molecular Mechanics Study.
[Efekt Al/Si substituce a silanolových hnízd na lokální geometrii Si a Al skeletálních míst v křemíkem bohatých zeolitech: kombinovaná studie využívající vysoko rozlišenou 27Al a 29Si NMR spektroskopii a DFT/molekulovou mechaniku.]
Journal of Physical Chemistry C. Roč. 113, č. 32 (2009), s. 14454-14466. ISSN 1932-7447. E-ISSN 1932-7455
R&D Projects: GA AV ČR IAA400400812; GA AV ČR IAA400400908; GA AV ČR IAA400400904; GA ČR GA203/09/1627; GA AV ČR KAN100400702
Institutional research plan: CEZ:AV0Z40400503; CEZ:AV0Z40500505
Keywords : ab-initio calculation * NMR spectroscopy * DFT/MM
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.224, year: 2009
Permanent Link: http://hdl.handle.net/11104/0180713 - 8.0322907 - ÚFCH JH 2009 RIV US eng J - Journal Article
Dědeček, Jiří - Sklenák, Štěpán - Li, Chengbin - Wichterlová, Blanka - Gábová, Vendula - Brus, Jiří - Sierka, M. - Sauer, J.
Effect of Al-Si-Al and Al-Si-Si-Al Pairs in the ZSM-5 Zeolite Framework on the Al-27 NMR Spectra. A Combined High-Resolution Al-27 NMR and DFT/MM Study.
[Efekt přítomnosti Al-O-Si-O-Al a Al-O-Si-O-Si-O-Al sekvencí v ZSM-5 zeolitovém skeletu na lokální geometrii AlO4- tetrahedru a 27Al NMR parametry byl vyšetřován za použití 27Al 3Q MAS NMR spektroskopie a DFT/MM výpočtu.]
Journal of Physical Chemistry C. Roč. 113, č. 4 (2009), s. 1447-1458. ISSN 1932-7447. E-ISSN 1932-7455
R&D Projects: GA AV ČR 1ET400400413; GA AV ČR IAA400400812; GA AV ČR KAN100400702
Institutional research plan: CEZ:AV0Z40400503; CEZ:AV0Z40500505
Keywords : zeolites * ab-initio calculation * MAS NMR
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.224, year: 2009
Permanent Link: http://hdl.handle.net/11104/0171040