NLOPredict : visualization and data analysis software for nonlinear optics

Copyright 2007 Wiley Periodicals, Inc.

Détails bibliographiques
Publié dans:Journal of computational chemistry. - 1984. - 28(2007), 12 vom: 05. Sept., Seite 1996-2002
Auteur principal: Moad, Andrew J (Auteur)
Autres auteurs: Moad, Charles W, Perry, John M, Wampler, Ronald D, Goeken, G Scott, Begue, Nathan J, Shen, Tian, Heiland, Randy, Simpson, Garth J
Format: Article
Langue:English
Publié: 2007
Accès à la collection:Journal of computational chemistry
Sujets:Journal Article Research Support, Non-U.S. Gov't Research Support, U.S. Gov't, Non-P.H.S. Proteins
Description
Résumé:Copyright 2007 Wiley Periodicals, Inc.
A data analysis and visualization program was developed to assist in the interpretation of second-order nonlinear optical (NLO) processes, including vibrational sum-frequency generation and electronically resonant second harmonic generation. A novel diagrammatic approach allows concise visual representations of the resonant NLO molecular response. By mapping the predicted NLO response as a function of molecular orientation, molecular modeling results can be combined with experimental measurements for orientational analysis. A method is developed and implemented to predict the nonlinear optical properties of the amide backbones in complete proteins with known structures. NLOPredict is available for most computer operating systems from http://sda.iu.edu/nlopredict/
Description:Date Completed 05.09.2007
Date Revised 21.11.2008
published: Print
Citation Status MEDLINE
ISSN:1096-987X