Modeling of Non-linear Optic Properties of Guest-Host Systems
2006 (English)In: Nonlinear Optics, Quantum Optics: concepts in modern optics, ISSN 1543-0537, Vol. 35, no 1-3, 39-55 p.Article in journal (Refereed) Published
In this paper we summarize our recent work in computer modeling of nonlinear optical (NLO) properties of guest-host systems. The modeling involves quantum chemistry calculations to predict the NLO properties of a single chromophore molecule and molecular dynamics simulations to estimate the macroscopic NLO properties of the corresponding guest-host systems and to find the microscopic origin behind the macroscopic properties. The systems studied cover solutions solvated with NLO chromophores and amorphous polymers doped with dipolar chromophore molecules. Some gained insight and conclusions obtained from the combined modeling approaches are presented.
Place, publisher, year, edition, pages
2006. Vol. 35, no 1-3, 39-55 p.
Dipolar chromophore, EFISH, Electric field poling, Guest-host system, Local field factor, Molecular dynamics simulation, Nonlinear optics, Octupolar chromophore, PMMA
Other Chemistry Topics
IdentifiersURN: urn:nbn:se:kth:diva-78527ScopusID: 2-s2.0-33846318908OAI: oai:DiVA.org:kth-78527DiVA: diva2:492592
QC 201203022012-02-082012-02-082014-04-07Bibliographically approved