Search results
- 1.0539847 - ÚFCH JH 2022 RIV US eng J - Journal Article
Dědeček, Jiří - Tabor, Edyta - Andrikopoulos, Prokopis C. - Sklenák, Štěpán
Splitting dioxygen over distant binuclear transition metal cationic sites in zeolites. Effect of the transition metal cation.
International Journal of Quantum Chemistry. Roč. 121, č. 10 (2021), č. článku e26611. ISSN 0020-7608. E-ISSN 1097-461X
R&D Projects: GA ČR(CZ) GA17-00742S; GA ČR(CZ) GA19-02901S
Institutional support: RVO:61388955
Keywords : alpha oxygen * density functional calculations * splitting dioxygen * vasp * zeolites
OECD category: Physical chemistry
Impact factor: 2.437, year: 2021
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0317548File Download Size Commentary Version Access 0539847.pdf 1 1.8 MB Publisher’s postprint require - 2.0539845 - ÚFCH JH 2022 RIV US eng J - Journal Article
Tabor, Edyta - Lemishka, Mariia - Olszówka, Joanna Elżbieta - Mlekodaj, Kinga - Dědeček, Jiří - Andrikopoulos, Prokopis C. - Sklenák, Štěpán
Splitting Dioxygen over Distant Binuclear Fe Sites in Zeolites. Effect of the Local Arrangement and Framework Topology.
ACS Catalysis. Roč. 11, č. 4 (2021), s. 2340-2355. ISSN 2155-5435. E-ISSN 2155-5435
R&D Projects: GA ČR(CZ) GA17-00742S
Institutional support: RVO:61388955
Keywords : alpha oxygen * oxidation of methane * utilization of methane
OECD category: Physical chemistry
Impact factor: 13.700, year: 2021
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0317547File Download Size Commentary Version Access 0539845.pdf 2 13.1 MB Publisher’s postprint require - 3.0524418 - ÚFCH JH 2021 RIV US eng J - Journal Article
Tabor, Edyta - Dědeček, Jiří - Mlekodaj, Kinga - Sobalík, Zdeněk - Andrikopoulos, Prokopis C. - Sklenák, Štěpán
Dioxygen dissociation over man-made system at room temperature to form the active α-oxygen for methane oxidation.
Science Advances. Roč. 6, č. 20 (2020), č. článku eaa9776. ISSN 2375-2548. E-ISSN 2375-2548
R&D Projects: GA ČR(CZ) GA17-00742S
Grant - others:Ga MŠk(CZ) LM2015070
Institutional support: RVO:61388955
Keywords : INITIO MOLECULAR-DYNAMICS * N2O DECOMPOSITION * SELECTIVE OXIDATION
OECD category: Physical chemistry
Impact factor: 14.143, year: 2020
Method of publishing: Open access
Permanent Link: http://hdl.handle.net/11104/0308778File Download Size Commentary Version Access 0524418.pdf 4 1.7 MB open access Publisher’s postprint open-access - 4.0505953 - ÚFCH JH 2020 RIV GB eng J - Journal Article
Tabor, Edyta - Lemishka, Mariia - Sobalík, Zdeněk - Mlekodaj, Kinga - Andrikopoulos, Prokopis C. - Dědeček, Jiří - Sklenák, Štěpán
Low-temperature selective oxidation of methane over distant binuclear cationic centers in zeolites.
Communications Chemistry. Roč. 2, JAN 2019 (2019), č. článku 71. ISSN 2399-3669. E-ISSN 2399-3669
R&D Projects: GA ČR(CZ) GA17-00742S
Grant - others:Ga MŠk(CZ) LM2015070
Institutional support: RVO:61388955
Keywords : initio molecular dynamics * total energy calculation * N2O decomposition
OECD category: Physical chemistry
Impact factor: 4.253, year: 2019
Method of publishing: Open access
Permanent Link: http://hdl.handle.net/11104/0297274File Download Size Commentary Version Access 0505953.pdf 7 1.4 MB open access Publisher’s postprint open-access - 5.0389995 - 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 - 6.0389992 - 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 - 7.0345231 - 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