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Modeling of Non-linear Optic Properties of Guest-Host Systems
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).ORCID iD: 0000-0002-1763-9383
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).ORCID iD: 0000-0001-8198-9284
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
Abstract [en]

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.
Keyword [en]
Dipolar chromophore, EFISH, Electric field poling, Guest-host system, Local field factor, Molecular dynamics simulation, Nonlinear optics, Octupolar chromophore, PMMA
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Other Chemistry Topics
Identifiers
URN: urn:nbn:se:kth:diva-78527Scopus ID: 2-s2.0-33846318908OAI: oai:DiVA.org:kth-78527DiVA: diva2:492592
Note

QC 20120302

Available from: 2012-02-08 Created: 2012-02-08 Last updated: 2014-04-07Bibliographically approved

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Ågren, HansTu, Yaoquan

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