. " alumosilicate" . "2011-12-31+01:00"^^ . . "2013-06-28+02:00"^^ . "V\u00FDpo\u010Detn\u00ED metodologie bude vyvinuta a testov\u00E1na a n\u00E1sledovn\u011B aplikov\u00E1na k modelov\u00E1n\u00ED struktury, vlastnost\u00ED a katalytick\u00E9 aktivity v\u00FDznamn\u00FDch syst\u00E9m\u016F zalo\u017Een\u00FDch na zeolitech. Vybran\u00E9 embedding postupy kombinuj\u00EDc\u00ED r\u016Fzn\u00E9 vysok\u00E9 a n\u00EDzk\u00E9 metody budou u\u017Eity ke zkoum\u00E1n\u00ED jejich efekt\u016F na vypo\u010Dten\u00E9 vlastnosti odpov\u00EDdaj\u00EDc\u00ED vybran\u00FDm krok\u016Fm v\u00FDznamn\u00FDch katalytick\u00FDch reakc\u00ED na pr\u016Fmyslov\u011B nejd\u016Fle\u017Eit\u011Bj\u0161\u00EDch zeolitech (ZSM-5, ferrierit a beta zeolit). Jako vysok\u00E9 metody pou\u017Eijeme MP2 metodu a zejm\u00E9na r\u016Fzn\u00E9 DFT funkcion\u00E1ly a d\u00E1le budeme studovat efekty r\u016Fzn\u00FDch DFT funkcion\u00E1l\u016F (zejm\u00E9na rozd\u00EDly mezi \u010Dist\u00FDmi a hybridn\u00EDmi funkcion\u00E1ly) na vypo\u010Dten\u00E9 v\u00FDsledky. Navrhujeme modelovat za vyu\u017Eit\u00ED embedding postup\u016F a periodick\u00E9 DFT n\u011Bkolik katalyticky v\u00FDznamn\u00FDch zeolitov\u00FDch syst\u00E9m\u016F (ZSM-5, beta zeolit, ferrierit) v kter\u00FDch jsou dva katalyticky aktivn\u00ED kovov\u00E9 kationty (Zn2+, Ce2+ and Co2+, Ag+) v r\u016Fzn\u00FDch vzd\u00E1lenostech." . "5"^^ . " ab initio" . "5"^^ . . . " DFT" . "P\u0159ed\u010Dasn\u011B ukon\u010Deno k 31.12.2011 z rozhodnut\u00ED PGA."@cs . . . "DFT and DFT/MM study of the structure and properties of zeolites."@en . "Terminated early 2011-12-31"@en . "P\u0159ed\u010Dasn\u011B ukon\u010Deno k 31.12.2011"@cs . . "Zeolite; alumosilicate; embedding schemes; QM-Pot; QM/MM; DFT, DFT/MM; catalysis; ab initio; MP2."@en . " catalysis" . "2011-03-18+01:00"^^ . . "DFT a DFT/MM studium struktury a vlastnost\u00ED zeolit\u016F." . " DFT/MM" . . . "2009-01-01+01:00"^^ . " QM-Pot" . . . "1"^^ . " embedding schemes" . . "0"^^ . . . " QM/MM" . "http://www.isvav.cz/projectDetail.do?rowId=IAA400400908"^^ . "Zeolite" . "0"^^ . "IAA400400908" . . . . "Terminated early 2011-12-31"@en . "Computational methodology will be developed and tested and subsequently applied to model structure, properties and catalytic activity of catalytically important systems based on zeolites. Selected embedding schemes combining different high and low methods will be used to investigate their effects on the calculated properties relevant to selected steps of important catalytic reactions on the industrially most important zeolites (ZSM-5, ferrierite and the beta zeolite). As the high method we will employ the MP2 method and especially various DFT functionals and further we will study the effects of different DFT functionals (especially the differences between pure and hybrid ones) on the computational results. We propose to model employing the embedding schemes and periodic DFT several catalytically important zeolite systems (ZSM-5, the beta zeolite, ferrierite) in which there are two catalytically active metal cations (Zn2+, Ce2+ and Co2+, Ag+) in different distances."@en .