Semiempirical Quantum Chemical Method and Artificial Neural Networks Applied for lambdamax Computation of Some Azo Dyes
نویسندگان
چکیده
The maximum absorption wavelengths of 31 azo dyes have been calculated by two comprehensive methods using the semiempirical quantum chemical method, PM3, and the weight decay based artificial neural network (WD-ANN) or the early stopping based artificial neural network (ES-ANN). The average absolute errors of WD-ANN and that of ES-ANN are 10.07 nm and 12.40 nm, respectively. These results are much better than the results using ZINDO/S with the default value (0.585) only.
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ورودعنوان ژورنال:
- Journal of chemical information and computer sciences
دوره 44 6 شماره
صفحات -
تاریخ انتشار 2004