Semiempirical quantum chemical method and artificial neural networks applied for λmax computation of some azo dyes

Journal of Chemical Information and Computer Sciences

Volumn 44, Issue 6, 2004, Pages 2047-2050

  Li, Guo Zheng ^a   Yang, Jie ^a   Song, Hai Feng ^b   Yang, Shang Sheng ^c   Lu, Wen Cong ^c   Chen, Nian Yi ^c  

^a SHANGHAI JIAO TONG UNIVERSITY   (China)

^b EAST CHINA UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^c SHANGHAI UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

DATA ACQUISITION; ETHANOL; FUNCTIONS; MATHEMATICAL MODELS; MULTILAYER NEURAL NETWORKS; NEURAL NETWORKS;

CROSS-VALIDATION METHOD; EARLY STOPPING BASED ARTIFICIAL NEURAL NETWORK (ES-ANN); WEIGHT DECAY BASED ARTIFICIAL NEURAL NETWORK (WD-ANN);

AZO DYES;

EID: 10044255601     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci049941b     Document Type: Article

References (12)

1. Griffiths, J. Color and constitution of organic molecules; Academic Press: London, 1976.
2. Zerner, M. C.; Loew, G. H.; Kirchner, R. F.; Mueller-Westerhoff, U. T. An Intermediate Neglect of Differential Overlap Technique for Spectroscopy of Transition-Metal Complexes. Ferrocene. J. Am. Chem. Soc. 1980, 102, 589-599.
3. 2+ complex. J. Am. Chem. Soc. 1995, 117, 8684-8685.
4. Adachi, M.; Nakamura, S. Comparison of the INDO/S and CNDO/S method for the absorption wavelength calculation of organic dyes. Dyes Pigments 1991, 17, 287-296.
5. Song, H.-F.; Chen, K.-C.; Tian H. Synthesis and absorption properties of some new azo-metal chelates and their ligands. Dyes Pigments 2004, 60, 111-119.
6. Hyperchem 7.0, the Hypercube Inc., http://www.hyper.com/, 2004.7.
7. Zupan, J.; Gasteiger, J. Neural Networks in Chemistry and Drug Design, 2nd ed.; Wiley-VCH: Weinheim, 1999.
8. Duda, R. O.; Hart, P. E.; Stork, D. G. Pattern Classification, 2nd ed.; Wiley: New York, 2000.
9. Moody, J. E. The Effective Number of Parameters: An Analysis of Generalization and Regularization in Nonlinear Learning Systems. In Advances in Neural Information Processing Systems; Moody, J. E., Hanson, S. J., Lippmann, R. P., Eds.; Morgan Kaufmann Publishers: 1992; Vol. 4, pp 847-854.
10. Tetko, V. I.; Livingstone, J. D.; Luik, I. A. Neural Network Studies: 1. Comparison of Overfitting and Overtraining. J. Chem. Inf. Comput. Sci. 1995, 35, 826-833.
11. Demuth, H.; Beale, M. Neural Network Toolbox User's Guide for Use with MATLAB, 4th ed.; The Mathworks, Inc.: Massachusetts, 2001; Chapter 5, pp 51-61.
12. Luzhkov, V.; Warshel, A. Microscopic calculation of solvent effects on absorption spectra of conjugated molecules, J. Am. Chem. Soc. 1991, 113, 4491-4499.