NLOPredict: visualization and data analysis software for nonlinear optics |
| |
Authors: | Moad Andrew J Moad Charles W Perry John M Wampler Ronald D Goeken G Scott Begue Nathan J Shen Tian Heiland Randy Simpson Garth J |
| |
Institution: | Department of Chemistry, Purdue University, West Lafayette, Indiana 47907, USA. |
| |
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/. |
| |
Keywords: | second harmonic generation sum‐frequency generation nonlinear optics hyperpolarizability molecular orientation |
本文献已被 PubMed 等数据库收录! |