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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F07%3A00088853%21RIV08-AV0-61388963
rdf:type
n7:Vysledek skos:Concept
dcterms:description
The reliability of method for electronic structure calculations and models used in zeolite modeling is briefly reviewed. Only traditional ab initio methods and methods based on the density functional theory are discussed. Periodic, cluster, and combined models are described and their suitability for investigation of various properties is discussed. This contribution is written for non-experts in computational chemistry. Práce stručně popisuje spolehlivost metod a modelů pro výpočet elektronové struktury zeolitů. Pouze tradiční ab initio metody a metody založené na funkcionálu hustoty jsou uvažovány. Výhody a nevýhody periodických, klatrových a kombinovaných modelů jsou distkutovány. Práce je koncipována jako úvodní předhled pro začátečníky ve výpočetní chemii. The reliability of method for electronic structure calculations and models used in zeolite modeling is briefly reviewed. Only traditional ab initio methods and methods based on the density functional theory are discussed. Periodic, cluster, and combined models are described and their suitability for investigation of various properties is discussed. This contribution is written for non-experts in computational chemistry.
dcterms:title
Aplikace kvantověchemických metod pro studium zeolitů Applications of quantum chemical methods in zeolite science Applications of quantum chemical methods in zeolite science
skos:prefLabel
Applications of quantum chemical methods in zeolite science Aplikace kvantověchemických metod pro studium zeolitů Applications of quantum chemical methods in zeolite science
skos:notation
RIV/61388963:_____/07:00088853!RIV08-AV0-61388963
n6:strany
243;262
n6:aktivita
n13:Z
n6:aktivity
Z(AV0Z40550506)
n6:dodaniDat
n8:2008
n6:domaciTvurceVysledku
n12:1747681
n6:druhVysledku
n10:C
n6:duvernostUdaju
n16:S
n6:entitaPredkladatele
n19:predkladatel
n6:idSjednocenehoVysledku
410574
n6:idVysledku
RIV/61388963:_____/07:00088853
n6:jazykVysledku
n9:eng
n6:klicovaSlova
quantum chemistry; zeolites; modeling
n6:klicoveSlovo
n11:quantum%20chemistry n11:zeolites n11:modeling
n6:kontrolniKodProRIV
[1F4A61AA4CE8]
n6:mistoVydani
Amsterdam
n6:nazevEdiceCisloSvazku
Studies in Surface Science and Catalysis, 157
n6:nazevZdroje
Zeolites and Ordered Mesoporous Materials: Progress and Prospects
n6:obor
n14:CF
n6:pocetDomacichTvurcuVysledku
1
n6:pocetTvurcuVysledku
1
n6:rokUplatneniVysledku
n8:2007
n6:tvurceVysledku
Nachtigall, Petr
n6:zamer
n15:AV0Z40550506
s:numberOfPages
20
n17:hasPublisher
Elsevier
n5:isbn
978-0-444-52066-1