. . " embedding" . . "7"^^ . . "7"^^ . . "> The results of the project are as follows: A combined approach allowing investigating the Al distribution in silicon rich zeolites has been developed and successfully applied to study selected Si rich zeolites. The development of the combined approach"@en . "GA203/06/1449" . . . . . "zeolite" . " force field" . "http://www.isvav.cz/projectDetail.do?rowId=GA203/06/1449"^^ . "The goal of our project is to computationally model structure, properties and catalytic activity of zeolites employing embedding approaches (QMPOT and ONIOM). We will model the distribution of Al in ZSM-5 zeolite using QMPOT. The average tetrahedral angle for Al in all 12 T positions of ZSM-5 will be calculated employing a DFT method and the force field of Sauer. The calculated angles will be used to interpret experimental NMR spectra. Furthermore, we propose to calculate infrared frequencies of small molecules (NO, NO2, N2O, H2O, O2 and N2) which coordinate to cations of transition metals. We propose to model several zeolite systems (MFI, BEA, FER) in which there are two transition metal cations in different distances. We will investigate how one or two NO molecules bind to the two cations and how two NO molecules might react. Another goal of this proposed research project is to predict the binding positions and consequently the reactivity of the adsorbed NO molecules in the zeolite based on"@en . "0"^^ . . . " ONIOM" . "zeolite; embedding; QMPOT; ONIOM; DFT; force field; transition metals"@en . "2008-04-25+02:00"^^ . "1"^^ . . "2006-01-01+01:00"^^ . "0"^^ . . . "C\u00EDl na\u0161eho projektu je v\u00FDpo\u010Detn\u011B modelovat strukturu, vlastnosti a katalytickou aktivitu zeolit\u016F za vyu\u017Eit\u00ED embedding p\u0159\u00EDstup\u016F (QMPOT a ONIOM). Budeme modelovat distribuci Al v\u00A0ZSM-5 za vyu\u017Eit\u00ED QMPOT. Pr\u016Fm\u011Brn\u00FD tetrahedr\u00E1ln\u00ED \u00FAhel pro v\u0161ech 12 T poloh v\u00A0ZSM-5 bude vypo\u010Dten za vyu\u017Eit\u00ED DFT metody a silov\u00E9ho pole Profesora Sauera. Vypo\u010Dten\u00E9 \u00FAhly budou u\u017Eity pro interpretaci experiment\u00E1ln\u00EDch NMR spekter. D\u00E1le navrhujeme po\u010D\u00EDtat infra\u010Derven\u00E9 frekvence mal\u00FDch molekul (NO, NO2, N2O, H2O, O2 and N2), kter\u00E9 sekoordinuj\u00ED ke kationt\u016Fm p\u0159echodn\u00FDch kov\u016F. Navrhujeme modelovat\u00A0 n\u011Bkolik zeolitick\u00FDch syst\u00E9m\u016F (MFI, BEA, FER), ve kter\u00FDch jsou dva kationty p\u0159echodn\u00FDch kov\u016F v r\u016Fzn\u00FDch vzd\u00E1lenostech. Budeme zji\u0161\u0165ovat jak jedna \u010Di dv\u011B molekuly NO se v\u00E1\u017Eou na dva kationty a jak mohou dv\u011B molekuly NO navz\u00E1jem reagovat. Dal\u0161\u00EDm c\u00EDlem tohoto navr\u017Een\u00E9ho v\u00FDzkumn\u00E9ho projektu je p\u0159edpov\u00EDdat vazebn\u00E9 polohy a n\u00E1sledn\u011B reaktivitu absorbovan\u00FDch NO molekul v zeolitu p\u0159i vyu\u017Eit\u00ED v\u00FDpo\u010Dt\u016F infra\u010Derven\u00FDch frekvenc\u00ED. Tyto v\u00FDsledky budou m\u00EDt" . " DFT" . . "2009-10-22+02:00"^^ . . "> V\u00FDsledky \u0159e\u0161en\u00ED grantov\u00E9ho projektu jsou n\u00E1sleduj\u00EDc\u00ED: Vyvinut\u00ED kombinovan\u00E9ho p\u0159\u00EDstupu k vy\u0161et\u0159ov\u00E1n\u00ED distribuce hlin\u00EDku v k\u0159em\u00EDkem bohat\u00FDch zeolitech a aplikace tohoto p\u0159\u00EDstupu ve vybran\u00FDch k\u0159em\u00EDkem bohat\u00FDch zeolitech. V r\u00E1mci v\u00FDvoje na\u0161eho kombinovan\u00E9h"@cs . "Kvantov\u011B chemick\u00E9 modelov\u00E1n\u00ED struktury, vlastnost\u00ED a katalytick\u00E9 aktivity zeolit\u016F za vyu\u017Eit\u00ED embedding p\u0159\u00EDstup\u016F" . . "Quantum chemistry modeling of structure, properties and catalytic activity of zeolites employing embedding approaches"@en . " QMPOT" . "2008-12-31+01:00"^^ . .