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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)
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Title
| - Molecular modeling in desing of functional nanostructures
- Molecular modeling in desing of functional nanostructures (en)
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skos:prefLabel
| - Molecular modeling in desing of functional nanostructures
- Molecular modeling in desing of functional nanostructures (en)
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skos:notation
| - RIV/61989100:27640/09:00021846!RIV10-GA0-27640___
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http://linked.open...avai/riv/aktivita
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http://linked.open...avai/riv/aktivity
| - P(GA205/08/0869), Z(MSM6198910016)
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http://linked.open...iv/cisloPeriodika
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http://linked.open...vai/riv/dodaniDat
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http://linked.open...aciTvurceVysledku
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http://linked.open.../riv/druhVysledku
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http://linked.open...iv/duvernostUdaju
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http://linked.open...titaPredkladatele
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http://linked.open...dnocenehoVysledku
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http://linked.open...ai/riv/idVysledku
| - RIV/61989100:27640/09:00021846
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - Molecular modeling; functional nanostructures; surface modification (en)
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http://linked.open.../riv/klicoveSlovo
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http://linked.open...odStatuVydavatele
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http://linked.open...ontrolniKodProRIV
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http://linked.open...i/riv/nazevZdroje
| - Transactions of the VŠB-Technical University of Ostrava - Metallurgical series
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http://linked.open...in/vavai/riv/obor
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http://linked.open...ichTvurcuVysledku
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http://linked.open...cetTvurcuVysledku
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http://linked.open...vavai/riv/projekt
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http://linked.open...UplatneniVysledku
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http://linked.open...v/svazekPeriodika
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http://linked.open...iv/tvurceVysledku
| - Matějka, Vlastimil
- Čapková, Pavla
- Tokarský, Jonáš
- Kulhánková, Lenka
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http://linked.open...n/vavai/riv/zamer
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issn
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number of pages
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http://localhost/t...ganizacniJednotka
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