Role of functional groups in linear regression analysis of molecular properties

This paper contrasts the use of functional groups, coupled with the quantum theory of atoms in molecules (QTAIM), in expressing the results of linear fittings of molecular properties, as opposed to expressing the linearity in terms of the total number of electrons. The use of QTAIM brings to the fore the additivity and transferability of group properties. Copyright (C) 2004 John Wiley Sons, Ltd.