𝔖 Bobbio Scriptorium
✦   LIBER   ✦

NLOPredict: Visualization and data analysis software for nonlinear optics

✍ Scribed by Andrew J. Moad; Charles W. Moad; John M. Perry; Ronald D. Wampler; G. Scott Goeken; Nathan J. Begue; Tian Shen; Randy Heiland; Garth J. Simpson

Publisher
John Wiley and Sons
Year
2007
Tongue
English
Weight
500 KB
Volume
28
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

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/. Β© 2007 Wiley Periodicals, Inc. J Comput Chem, 2007

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