University of PardubiceFaculty of Chemical Technology

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Molecular simulations of materials with optical properties.

Authors: Kovář P. | Zima Vítězslav | Melánová Klára | Beneš Ludvík | Svoboda Jan | Demel J.

Year: 2017

Type of publication: ostatní - přednáška nebo poster

Page from-to: nestránkováno

Titles:

Language	Name	Abstract	Keywords
eng	Molecular simulations of materials with optical properties.	Molecular simulations combined with experiments (XRD, FTIR measurements, chemical analysis, etc.) can provide a detailed view into investigated material, mutual interactions between individual parts of the system and they help to better understand a structure – properties relationship. Molecular simulations were applied to describe the structures of zirconium sulfophenylphosphonate (ZrSPhP) intercalated with chromophores with NLO properties based on dipyridylamine molecule (APY2).	molecular modeling; intercalation; chromophores