Univerzita Pardubice Fakulta chemicko- technologická

Univerzita Pardubice

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Studenti
English

Publikace detail

Molecular simulations of materials with optical properties.

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

Rok: 2017

Druh publikace: ostatní - přednáška nebo poster

Strana od-do: nestránkováno

Tituly:

Jazyk	Název	Abstrakt	Klíčová slova
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