About: Molecular modeling in desing of functional nanostructures

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Molecular modeling using empirical force field represents very efficient tool in structure analysis and in materials design, especially in two cases (1) The supramolecular system is too large for quantum chemical calculations, (2) The diffraction analysis fails due to the disorder in 3D periodicity of crystal structure. Design of functional nanostructures using molecular modeling in Nanotechnology centre VŠB-TU of Ostrava includes three groups of nanomaterials: (1) functional nanostructures based on the insertion of guest molecules or ions into a suitable inorganic host matrix; (2) nanostructures based on surface modification of suitable host matrix; (3) nanostructures based on self-organization of polar organic molecules. In all these cases the prediction of structure and properties requires the analysis of the host-guest complementarity, i.e. the mutual relationship between the bonding geometry and the charge distribution on the host matrix and guest molecules. Molecular modeling using empirical force field represents very efficient tool in structure analysis and in materials design, especially in two cases (1) The supramolecular system is too large for quantum chemical calculations, (2) The diffraction analysis fails due to the disorder in 3D periodicity of crystal structure. Design of functional nanostructures using molecular modeling in Nanotechnology centre VŠB-TU of Ostrava includes three groups of nanomaterials: (1) functional nanostructures based on the insertion of guest molecules or ions into a suitable inorganic host matrix; (2) nanostructures based on surface modification of suitable host matrix; (3) nanostructures based on self-organization of polar organic molecules. In all these cases the prediction of structure and properties requires the analysis of the host-guest complementarity, i.e. the mutual relationship between the bonding geometry and the charge distribution on the host matrix and guest molecules. (en)
Title	Molecular modeling in desing of functional nanostructures Molecular modeling in desing of functional nanostructures (en)
skos:prefLabel	Molecular modeling in desing of functional nanostructures Molecular modeling in desing of functional nanostructures (en)
skos:notation	RIV/61989100:27640/09:00021846!RIV10-GA0-27640___
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA205/08/0869), Z(MSM6198910016)
http://linked.open...iv/cisloPeriodika	3
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Matějka, Vlastimil Tokarský, Jonáš Čapková, Pavla Kulhánková, Lenka
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Vysoká škola báňská - Technická univerzita Ostrava / Centrum nanotechnologií
http://linked.open...dnocenehoVysledku	327236
http://linked.open...ai/riv/idVysledku	RIV/61989100:27640/09:00021846
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Molecular modeling; functional nanostructures; surface modification (en)
http://linked.open.../riv/klicoveSlovo	Molecular modeling functional nanostructures surface modification
http://linked.open...odStatuVydavatele	CZ - Česká republika
http://linked.open...ontrolniKodProRIV	[7C119C7FD5C5]
http://linked.open...i/riv/nazevZdroje	Transactions of the VŠB-Technical University of Ostrava - Metallurgical series
http://linked.open...in/vavai/riv/obor	JI
http://linked.open...ichTvurcuVysledku	4 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Clay minerals as host matrices for functional nanostructures
http://linked.open...UplatneniVysledku	2009
http://linked.open...v/svazekPeriodika	1
http://linked.open...iv/tvurceVysledku	Matějka, Vlastimil Čapková, Pavla Tokarský, Jonáš Kulhánková, Lenka
http://linked.open...n/vavai/riv/zamer	Syntéza, struktura a vlastnosti nanomateriálů založených na bázi interkalovaných fylosylikátů
issn	0474-8484
number of pages	4 (xsd:int)
http://localhost/t...ganizacniJednotka	27640
is http://linked.open...avai/riv/vysledek of	Molecular modeling in desing of functional nanostructures

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