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Molecular simulations of materials with optical properties.
- 1.0479336 - ÚMCH 2018 CZ eng A - Abstract
Kovář, P. - Zima, Vítězslav - Melánová, Klára - Beneš, L. - Svoboda, J. - Demel, Jan
Molecular simulations of materials with optical properties.
Workshop on Layered Materials. Praha: ÚFCh AV ČR, v. v. i., 2017. Op11. ISBN 978-80-87351-45-1.
[Workshop on Layered Materials. 01.09.2017-05.09.2017, Třešť]
Institutional support: RVO:61389013 ; RVO:61388980
Keywords : molecular modeling * intercalation * chromophores
Subject RIV: CA - Inorganic Chemistry
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).
Permanent Link: http://hdl.handle.net/11104/0277142
Number of the records: 1