Practicing health promotion through pharmacy counseling activities.

Dramatic changes in the U.S. health care system have emphasized the need to promote good health.

The full topology of the Laplacian of the electron density: scrutinising a physical basis for the VSEPR model.

Within the framework of quantum chemical topology (QCT) the function L(r), which equals the negative of the Laplacian of the electron density, has been proposed before as a physical basis for the valence shell electron pair repulsion (VSEPR) model. The availability of a new algorithm to integrate property densities over the basins of L(r) enabled a re-evaluation of this physical basis. We optimised a set of nine molecules at B3LYP/6-311+G(2d,p) level and partitioned the corresponding L(r) function for each molecule into basins.

An algorithm to delineate and integrate topological basins in a three-dimensional quantum mechanical density function.

The growing activity in the area of Quantum Chemical Topology warrants a new algorithm to delineate topological basins in 3D scalar fields other than the electron density. A method based on the "octal tree search algorithm" of computer graphics is proposed to reach this goal. We illustrate the algorithm on the L(r) function, which is the negative of the Laplacian of the electron density.

An improved algorithm to locate critical points in a 3D scalar field as implemented in the program MORPHY.

A new algorithm for location of the critical points in general scalar fields is described. The new method has been developed as part of an on-going process to exploit the topologic analysis of general 3D scalar fields. Part of this process involves the use of topologic information to seed the critical point search algorithm.