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Quantum Chemistry - Molecules for Innovations
- 1.0376579 - FZÚ 2013 RIV HR eng M - Monography Chapter
Kratochvílová, Irena
Charge carrier mobility in phthalocyanines: Experiment and quantum chemical calculations.
Quantum Chemistry - Molecules for Innovations. Rijeka: InTech, 2012 - (Tada, T.), s. 159-174. ISBN 978-953-51-0372-1
R&D Projects: GA ČR(CZ) GAP304/10/1951
Institutional research plan: CEZ:AV0Z10100520
Keywords : phtalocyanines * DFT * charge mobility
Subject RIV: BM - Solid Matter Physics ; Magnetism
http://www.intechopen.com/books/quantum-chemistry-molecules-for-innovations
The main goal of this chapter is to show how and why quantum chemistry modeling can /should be applied on class of organic materials with relatively high carrier mobility – phthalocyanines (H2Pc, NiPc and NiPc(SO3Na)x) . It will be shown how Density Functional Theory (DFT) can be used to calculate/model main parameters that influence the group of material properties that are crucial from practical point of view.
Permanent Link: http://hdl.handle.net/11104/0208943
Number of the records: 1