Search results
- 1.0396233 - ÚOCHB 2014 RIV DE eng J - Journal Article
Wang, Z. C. - Liu, J. W. - Schlangen, M. - Weiske, T. - Schröder, Detlef - Sauer, J. - Schwarz, H.
Thermal Methane Activation by a Binary V-Nb Transition-Metal Oxide Cluster Cation: A Further Example for the Crucial Role of Oxygen-Centered Radicals.
Chemistry - A European Journal. Roč. 19, č. 35 (2013), s. 11496-11501. ISSN 0947-6539. E-ISSN 1521-3765
Institutional support: RVO:61388963
Keywords : binary oxide cluster * density functional calculations * mass spectrometry * methane activation * radical ions
Subject RIV: CC - Organic Chemistry
Impact factor: 5.696, year: 2013
Permanent Link: http://hdl.handle.net/11104/0224079 - 2.0345734 - ÚOCHB 2011 RIV DE eng J - Journal Article
Schröder, Detlef - Roithová, J. - Alikhani, E. - Kwapien, K. - Sauer, J.
Preferential activation of primary C–H bonds in the reactions of small alkanes with the diatomic MgO+. cation.
Chemistry - A European Journal. Roč. 16, č. 13 (2010), s. 4110-4119. ISSN 0947-6539. E-ISSN 1521-3765
R&D Projects: GA AV ČR KJB400550704; GA ČR GA203/08/1487
Grant - others:ERC(XE) HORIZOMS AdG226373
Institutional research plan: CEZ:AV0Z40550506
Keywords : alkanes * C-H activation * density functional calculations * magnesium oxide
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.476, year: 2010
Permanent Link: http://hdl.handle.net/11104/0186937 - 3.0322929 - ÚFCH JH 2009 RIV GB eng J - Journal Article
Sklenák, Štěpán - Dědeček, Jiří - Li, Chengbin - Wichterlová, Blanka - Gábová, Vendula - Sierka, M. - Sauer, J.
Aluminium siting in the ZSM-5 framework by combination of high resolution Al-27 NMR and DFT/MM calculations.
[Pozice hliníku v ZSM-5 zeolitu v kombinaci s 27Al 3Q MAS NMR spektroskopie a QM/MM výpočtu.]
Physical Chemistry Chemical Physics. Roč. 11, č. 8 (2009), s. 1237-1247. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA AV ČR 1ET400400413; GA ČR GA203/06/1449
Institutional research plan: CEZ:AV0Z40400503
Keywords : MQ MAS NMR * approximate Coulomb potentials * ab-initio calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.116, year: 2009
Permanent Link: http://hdl.handle.net/11104/0171054 - 4.0322907 - 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 - 5.0315490 - ÚFCH JH 2009 RIV CZ eng J - Journal Article
Sklenák, Štěpán - Dědeček, Jiří - Li, Chengbin - Gao, Fei - Jansang, Bavornpon - Boekfa, Bundet - Wichterlová, Blanka - Sauer, J.
Aluminum siting in the ZSM-22 and theta-1 zeolites revisited: A QM/MM study.
[Obsazeni T poloh hlinikem v ZSM-22 a Theta-1 zeolitech znovu zkoumane. QM/MM studie.]
Collection of Czechoslovak Chemical Communications. Roč. 73, 6-7 (2008), s. 909-920. ISSN 0010-0765
R&D Projects: GA ČR GA203/06/1449
Institutional research plan: CEZ:AV0Z40400503
Keywords : QM/MM study * ZSM-22 zeolites * theta-1 zeolites
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 0.784, year: 2008
Permanent Link: http://hdl.handle.net/11104/0165675 - 6.0181352 - UFCH-W 20020007 RIV DE eng J - Journal Article
Spuhler, P. - Holthausen, M. C. - Nachtigallová, Dana - Nachtigall, Petr - Sauer, J.
On the Existence of Cu(I) Dimers in ZSM-5 - A Computational Study.
Chemistry - A European Journal. Roč. 8, č. 9 (2002), s. 2099-2115. ISSN 0947-6539. E-ISSN 1521-3765
R&D Projects: GA MŠMT LN00A032
Institutional research plan: CEZ:AV0Z4040901
Keywords : copper * density functional calculations * ion pairs
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.238, year: 2002
Permanent Link: http://hdl.handle.net/11104/0077934 - 7.0181158 - UFCH-W 20010068 RIV GB eng J - Journal Article
Nachtigallová, Dana - Nachtigall, Petr - Sauer, J.
Coordination of Cu + and Cu 2+ Ions in ZSM-5 in the Vicinity of Two Framework Al Atoms.
Physical Chemistry Chemical Physics. Roč. 3, č. 8 (2001), s. 1552-1559. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR GA203/97/P011; GA ČR GA203/00/0637
Institutional research plan: CEZ:AV0Z4040901
Keywords : ZSM-5 * copper * catalysis
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.787, year: 2001
Permanent Link: http://hdl.handle.net/11104/0077752 - 8.0181024 - UFCH-W 20000291 RIV US eng J - Journal Article
Nachtigall, Petr - Nachtigallová, Dana - Sauer, J.
Coordination Change of Cu+ Sites in ZSM-5 on Excitation in the Triplet State: Understanding of the Photoluminescence Spectra.
Journal of Physical Chemistry. B. Roč. 104, č. 8 (2000), s. 1738-1745. ISSN 1089-5647
R&D Projects: GA ČR GA203/97/P011
Grant - others:Volkswagen Stiftung(DE) I/72937
Institutional research plan: CEZ:AV0Z4040901; CEZ:A54/98:Z4-040-9-ii
Keywords : electronic transition energy * UV-VIS spectra * excitation and emission energies
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.386, year: 2000
Permanent Link: http://hdl.handle.net/11104/0077632 - 9.0180634 - UFCH-W 990046 RIV GB eng J - Journal Article
Nachtigallová, Dana - Nachtigall, Petr - Sierka, M. - Sauer, J.
Coordination and Siting of Cu + Ions in ZSM-5: A Combined Quantum Mechanics/Interatomic Potential Function Study.
Physical Chemistry Chemical Physics. Roč. 1, č. 1 (1999), s. 2019-2026. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR GA203/97/P011
Grant - others:VW Stiftung(DE) I/72937
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 0.000, year: 1999
Permanent Link: http://hdl.handle.net/11104/0077283 - 10.0090513 - ÚFCH JH 2008 RIV DE eng J - Journal Article
Sklenák, Štěpán - Dědeček, Jiří - Li, Chengbin - Wichterlová, Blanka - Gábová, Vendula - Sierka, M. - Sauer, J.
Aluminum siting in silicon-rich zeolite frameworks: A combined high-resolution Al-27 NMR spectroscopy and quantum mechanics/molecular mechanics study of ZSM-5.
[Pozice hliníku v zeolitickém skeletu: ALNMR spektroskopie a kvantová mechanika/studie molekulární mechaniky na ZSM-5.]
Angewandte Chemie - International Edition. Roč. 46, č. 38 (2007), s. 7286-7289. ISSN 1433-7851. E-ISSN 1521-3773
R&D Projects: GA AV ČR 1ET400400413; GA ČR GA203/06/1449; GA AV ČR IAA4040308
Institutional research plan: CEZ:AV0Z40400503
Keywords : MQ MAS NMR * chemical-shifts * ab-initio * catalysts
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 10.031, year: 2007
Permanent Link: http://hdl.handle.net/11104/0151383