References
- Cramer CJ 2002 Essentials of Computational Chemistry: Theories and Models John Wiley West Sussex, England
- Parr RG Yang W 1989 Density-Functional Theory of Atoms and Molecules Oxford University Press New York
- Foresman JB Frisch A 1996 Exploring Chemistry with Electronic Structure Method 2nd Ed., Gaussian Inc. Pittsburgh, PA
- Irikura KK Frurip DJ 1998 Computational Thermochemistry: Prediction and Estimation of Molecular Thermodynamics American Chemical Society Washington, D.C.
- Harvery RL 1994 Neural Network Principles Prentice-Hall Englewood Cliffs, NJ
- Ripley BD 1996 Pattern Recognition and Neural Networks Cambridge New York
- Haykin S 1999 Neural Networks: a Comprehensive Foundation Prentice Hall Upper Saddle River
- Rumelhart , DE , Hinton , GE and Williams , RJ . 1986 . Learning representations by back-propagating errors . Nature , 323 : 533
- Yaws CL 1999 Chemical Properties Handbook McGraw-Hill New York
- Lide DR 2000 CRC Handbook of Chemistry and Physics 3rd Electronic ed., CRC Press Boca Raton, FL
- Dean JA 1999 Lange's Handbook of Chemistry 15th Ed., McGraw-Hill New York
- Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Zakrzewski, V.G., Montgomery, J.A., Stratmann, R.E., Burant, J.C., Dapprich, S., Millam, J.M., Daniels, A.D., Kudin, K.N., Strain, M.C., Farkas, O., Tomasi, J., Barone, V., Cossi, M., Cammi, R., Mennucci, B., Pomelli, C., Adamo, C., Clifford, S., Ochterski, J., Petersson, G.A., Ayala, P.Y., Cui, Q., Morokuma, K., Salvador, P., Dannenberg, J.J., Malick, D.K., Rabuck, A.D., Raghavachari, K., Foresman, J.B., Cioslowski, J., Ortiz, J.V., Baboul, A.G., Stefanov, B.B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Gomperts, R., Martin, R.L., Fox, D.J., Keith, T., Al-Laham, M.A., Peng, C.Y., Nanayakkara, A., Challacombe, M., Gill, P.M.W., Johnson, B., Chen, W., Wong, M.W., Andres, J.L., Gonzalez, C., Head-Gordon, M., Replogle, E.S. and Pople, J.A. (2002) Gaussian
- Chase MW Davies CA Downey JR Frurip DJ McDonald RA Syverud AN 1985 J. Phys. Chem. Ref. Data 14 Suppl. No. 1
- Curtiss , LA , Raghavachari , K , Redfern , PC and Pople , JA . 1997 . Assessment of gaussian-2 and density functional theories for the computation of enthalpies of formation . J. Chem. Phys. , 106 : 1063
- Ivanciuc , O , Rabine , J-P , Cabrol-Bass , D , Panaye , A and Doucet , JP . 1997 . 13C NMR chemical shift prediction of the sp3 . J. Chem. Inf. Comput. Sci. , 37 : 587
- Nohair , M and Zakarya , D . 2002 . Autocorrelation method adapted to generate new atomic environments: application for the prediction of 13-C chemical shifts of alkanes . J. Chem. Inf. Comput. Sci. , 42 : 586
- Curtiss , LA , Raghavachari , K , Redfern , PC and Pople , JA . 1997 . Investigation of the use of B3LYP zero-point energies and geometries in the calculation of enthalpies of formation . Chem. Phys. Lett. , 270 : 419
- Yao , X , Zhang , X , Zhang , R , Liu , M , Hu , Z and Fan , B . 2001 . Prediction of enthalpy of alkanes by the use of radial basis function neural networks . Comput. Chem. , 25 : 475
- Pompe , M and Novič , M . 1999 . Prediction of gas-chromatographic retention indices using topological descriptors . J. Chem. Inf. Comput. Sci. , 39 : 59
- Dong , L , Yan , A , Chen , X , Xu , H and Hu , Z . 2001 . Research and prediction of coordination reactions between CPA-mA and some metal ions using artificial neural networks . Comput. Chem. , 25 : 551
- Afeefy HY Liebman JF Stein SE 2003 Neutral Thermochemical Data Linstrom PJ Mallard WG NIST Chemistry WebBook NIST Standard Reference Database Number 69, National Institute of Standards and Technology Gaithersburg MD, 20899 http://webbook.nist.gov
- Taylor JR 1982 An Introduction to Error analysis: The Study of Uncertainties in Physical Measurements University Science Books Mill Valley, CA