Bk. Alsberg et al., Modeling quantitative structure-property relationships in calculated reaction pathways using a new 3D quantum topological representation, ANALYT CHIM, 446(1-2), 2001, pp. 3-13
The present article demonstrates how the recently developed structure repre
sentation using quantum topology (StruQT) approach enables easier interpret
ation and discovery of 3D quantitative structure-property relationships (QS
PR) in calculated reaction pathways from ab initio methods. StruQT is based
on the: atoms in molecules (AIM) theory where the use of critical points i
n the electron density distribution is of central importance. The reasons f
or using AIM theory are: (a) critical points provide a finite and highly co
mpressed representation of a continuous 3D scalar field, (b) it is firmly r
ooted in quantum mechanics and (c) it provides a link between traditional c
hemical concepts and quantum mechanics which is crucial for the interpretat
ion of QSPR models. (C) 2001 Elsevier Science B.V. All rights reserved.