Simon i Rabasseda, Sílvia (Date of defense: 1998-07-24)
A primary interest of this thesis is to obtain a powerful tool for determining structural properties, electrical and reactivity of molecules. A second interest is the study of fundamental error based ...
Salvador Sedano, Pedro (Date of defense: 2001-12-20)
This thesis deals with the so-called Basis Set Superposition Error (BSSE) from both a methodological and a practical point of view. The purpose of the present thesis is twofold: (a) to contribute step ...
Gallegos Saliner, Ana (Date of defense: 2004-06-29)
La present tesi està centrada en l'ús de la Teoria de Semblança Quàntica per a calcular descriptors moleculars. Aquests descriptors s'utilitzen com a paràmetres estructurals per a derivar correlacions ...
Constans Nierga, Pere (Date of defense: 1997-05-16)
La present Tesi Doctoral, titulada desenvolupament computacional de la semblança<br/>molecular quàntica, tracta, fonamentalment, els aspectes de càlcul de mesures de semblança<br/>basades en la comparació ...