Computers & chemistry

New molecular surface-based 3D-QSAR method using Kohonen neural network and 3-way PLS

Pub Date : 2002-11-01 DOI: 10.1016/S0097-8485(02)00023-2 Kiyoshi Hasegawa , Shigeo Matsuoka , Masamoto Arakawa , Kimito Funatsu

Automatic identification by 13C NMR of substituent groups bonded in natural product skeletons

Pub Date : 2002-11-01 DOI: 10.1016/S0097-8485(02)00029-3 Marcelo J.P Ferreira , Francimeiry C Oliveira , Sandra A.V Alvarenga , Patrı́cia A.T Macari , Gilberto V Rodrigues , Vicente P Emerenciano

Use of the Numerov method to improve the accuracy of the spatial discretisation in finite-difference electrochemical kinetic simulations

Pub Date : 2002-11-01 DOI: 10.1016/S0097-8485(02)00039-6 L.K. Bieniasz