User profiles for P. MacDougall

Preston MacDougall

Professor of Chemistry, Middle Tennessee State University
Verified email at mtsu.edu
Cited by 2845

Bonded and nonbonded charge concentrations and their relation to molecular geometry and reactivity

RFW Bader, PJ MacDougall… - Journal of the american …, 1984 - ACS Publications
Conclusions We have shown that semiempirical quantum chemical tech-niques predict the
dependence of tunneling matrix element on distance and linker geometry. The localized …

A physical basis for the VSEPR model of molecular geometry

…, RJ Gillespie, PJ MacDougall - Journal of the American …, 1988 - ACS Publications
The Laplacian of the electronic charge distribution demonstrates the presence of local
concentrations of charge in the valence shell of an atom in a molecule. These local maxima …

Toward a theory of chemical reactivity based on the charge density

RFW Bader, PJ MacDougall - Journal of the American Chemical …, 1985 - ACS Publications
… The Laplacian of p at a point r provides a measure of the difference between the average
value of p at points neighboring r and its value at r. When V2p(r) < 0, p{r) is greater than its …

Properties of atoms in molecules: Dipole moments and transferability of properties

…, C Gatti, MT Carroll, PJ MacDougall… - The Journal of …, 1987 - pubs.aip.org
This paper uses the theory of atoms in molecules to investigate the origin of molecular dipole
moments. The dipole moment is given by a sum over the net charge and first moment of …

On the presence of non-nuclear attractors in the charge distributions of Li and Na clusters

WL Cao, C Gatti, PJ MacDougall, RFW Bader - Chemical physics letters, 1987 - Elsevier
… However, there always exists a function homeomorphic to p, which coincides with p almost
everywhere, and for which the nuclear positions are (3, - 3) critical points or local maxima in …

Origin of the Gauche Effect in substituted ethanes and ethenes

…, MA Murcko, KE Laidig, PJ MacDougall - Journal of Physical …, 1990 - ACS Publications
… , the X’s are the second derivatives of p with respect to the coordinate directions (e/au5), and
e … The data are based on 6311 ++G(d,p)//6-31 G(d,p) wave functions for the difluoroethanes …

Liposomal Gd-DTPA: preparation and characterization of relaxivity.

C Tilcock, E Unger, P Cullis, P MacDougall - Radiology, 1989 - pubs.rsna.org
Gadolinium diethylenetriaminepentaacetic acid (DTPA) has not proved particularly useful for
hepatosplenic magnetic resonance imaging. However, by entrapping the Gd-DTPA within …

Dynamic pricing by scalable energy management systems—Field experiences and simulation results using PowerMatcher

K Kok, B Roossien, P MacDougall… - 2012 IEEE Power …, 2012 - ieeexplore.ieee.org
Response of demand, distributed generation and electricity storage (eg vehicle to grid) will
be crucial for power systems management in the future smart electricity grid. In this paper, we …

Description of homoaromaticity in terms of electron distributions

…, TT Nguyen Dang, PJ MacDougall - Journal of the …, 1983 - ACS Publications
… The values of p at the bond and ring critical points differ by only 0.007 Á"3. As … of p at the
bond critical points is relatively large (6.26 Á"5) and equal to the other positive curvature of p in …

Overview of four prescription monitoring/review programs in Canada

AD Furlan, P MacDougall, D Pellerin, K Shaw… - Pain Research and …, 2014 - hindawi.com
BACKGROUND: Prescription monitoring or review programs collect information about
prescription and dispensing of controlled substances for the purposes of monitoring, analysis and …