Interdisciplinary PhD in Molecular Biosciences

Dr. Preston J. MacDougall - Publications

Publications (peer-reviewed, and cited over 1,600 times in the literature):

MacDougall, P. J. and Levit, M. C. "Probing Electron Dynamics with the Laplacian of the Momentum Density", an invited chapter to be published in "A Matter of Density: Exploring the Electron Denisty Concept in the Chemical, Biological, and Materials Sciences" N. Sukumar (ed), John Wiley and Sons (2010).

Doria, W. A.; MacDougall, P. J.; Ilsley, W. L. and Howard, J. C.. "An Ab Initio Computational Study of NMR Shifts in Platinum-195 Complexes Relevant to Cisplatin Solvation", re-submitted to Int. J. Quantum Chem.

Wulfsberg, G.; Kravchenko, E.; Morgunov, V. G.; Miller, S.; Anderson, O.; Barnes, T. A., Briggs, R.; and MacDougall, P. J. "Silver dichloroacetate: A Compound with Weak Ag-Cl Bonding Interactions and an Extraordinary Range of 35Cl NQR Frequencies", Inorg. Chim. Acta, 361, 2471 (2008).

MacDougall, P. J. and Henze, C. E. "Fleshing–out Pharmacophores with Volume-Rendering of the Laplacian of the Charge Density and Hyperwall Visualization Technology", chapter 19 in "The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design" C. F. Matta and R. J. Boyd (eds.), Wiley-VCH (2007).

MacDougall, P. J. and Henze, C. E. "Identification of Molecular Reactive Sites with an Interactive Volume Rendering Tool", Theor. Chem. Acc. 105, 345 (2001).

MacDougall, P. J. and Levit, M. C. "A Synthesis of Fluid Dynamics and Quantum Chemistry in a Momentum-Space Investigation of Molecular Wires and Diodes", in "Computational Studies, Nanotechnology, and Solution Thermodynamics of Polymer Systems", M. D. Dadmun, A. Van Hook, Y. Melnichenko, D. Noid and R. Sumpter (eds.), Kluwer Academic, pp. 139 - 150 (2000).

MacDougall, P. J. "Slow and Fast Electron Concentrations: Their Relation to Conductivity and Superconductivity" Can. J. Phys. 69, 1423 (1991).

Gobbi, A.; MacDougall, P. J. and Frenking, G. "The Structure of Trimethylenemethane Dianion and the Question of Y-Aromaticity" Angew. Chem. Int. Ed. Engl. 30, 1001 (1991), [in German, Angew. Chem. 103, 1038 (1991)].

Low, A. A.; Kunze, K. L.; MacDougall, P. J. and Hall, M. B. "The Nature of Metal-Metal Interactions in Systems with Bridging Ligands: 1. Electronic Structure and Bonding in Octacarbonyldicobalt" Inorg. Chem. 30, 1079 (1991).

MacDougall, P. J. and Hall, M. B. "The Laplacian of the Electronic Charge Distribution in Transition Metal Complexes: A Progress Report" Trans. Am. Cryst. Assoc., 26, 105 (1990).

Guo, J.; Ellis, D. E.; Bader, R. F. W. and MacDougall, P. J. "Topological Analysis of the Charge Density Response of a Ni4 Cluster to a Probe H2 Molecule" J. Cluster Science 1, 201 (1990).

Wiberg, K. B.; Murko, M. A.; Laidig, K. E. and MacDougall, P. J. "Origin of the 'Gauche Effect' in Substituted Ethanes and Ethenes" J. Phys. Chem. 94, 6956 (1990).

MacDougall, P. J.; Hall, M. B.; Bader, R. F. W. and Cheeseman, J. R. "Extending the VSEPR Model Through the Properties of the Laplacian of the Charge Density" Can. J. Chem. 67, 1842 (1989).

Bader, R. F. W.; Gillespie, R. J. and MacDougall, P. J. "A Physical Basis for the VSEPR Model of Molecular Geometry - The Laplacian of the Charge Density" in Molecular Structure and Energetics 11, Chapter 1, Liebman, J. F. and Greenberg, A. (eds.), VCH Publishers (1989).

MacDougall, P. J.; Schrobilgen, G. J. and Bader, R. F. W. "Theoretical Investigation of the Lewis Acid-Base Adducts HCN-NgF(+1) (Ng = Kr, Xe)" Inorg. Chem. 28, 763 (1989).

Bader, R. F. W.; Gillespie, R. J. and MacDougall, P. J. "A Physical Basis for the VSEPR Model of Molecular Geometry" J. Amer. Chem. Soc. 110, 7329 (1988).

Slee, T. S. and MacDougall, P. J. "On the Correspondence Between H?ckel Theory and Ab Initio Atomic Charges in Allyl Ions" Can. J. Chem. 66, 2961 (1988).

Gatti, C.; MacDougall, P. J. and Bader, R. F. W. "Effect of Electron Correlation on the Topological Properties of Molecular Charge Distributions" J. Chem. Phys. 88, 3792 (1988).

Cao, W. L.; Gatti, C.; MacDougall, P. J. and Bader, R. F. W. "On the Presence of Non-nuclear Attractors in the Charge Distributions of Li and Na Clusters" Chem. Phys. Lett. 141, 380 (1987).

Bader, R. F. W.; Larouche, A.; Gatti, C.; Carroll, M. T.; MacDougall, P. J. and Wiberg, K. B. "Properties of Atoms in Molecules: Dipole Moments and Transferability of Properties" J. Chem. Phys. 87, 1142 (1987).

MacDougall, P. J. "Molecular Geometry and Fluxionality in the AX6E System ClF6-1" Inorg. Chem. 25, 4400 (1986).

MacDougall, P. J. and Bader, R. F. W. "Atomic Properties and the Reactivity of Carbenes" Can. J. Chem. 64, 1496 (1986).

Bader, R. F. W. and MacDougall, P. J. "Towards a Theory of Chemical Reactivity Based on the Charge Density" J. Amer. Chem. Soc. 107, 6788 (1985).

Tang, T.-H.; Bader, R. F. W. and MacDougall, P. J. "Structure and Bonding in Sulphur-Nitrogen Compounds" Inorg. Chem. 24, 2047 (1985).

Bader, R. F. W.; MacDougall, P. J. and Lau, C. D. H. "Bonded and Nonbonded Charge Concentrations and Their Relation to Molecular Geometry and Reactivity" J. Amer. Chem. Soc. 106, 1594 (1984).

Cremer, D.; Kraka, E.; Slee, T. S.; Bader, R. F. W.; Lau, C. D. H.; Nguyen-Dang, T. T. and MacDougall, P. J. "Description of Homoaromaticity in Terms of Electron Distributions" J. Amer. Chem. Soc. 105, 5069 (1983).

Technical Reports (not peer-reviewed):

MacDougall, P. J. "Towards Quantum Docking: New Visualization Tools for Biomolecular Design" in "1999 NASA-ASEE-Stanford Summer Faculty Fellowship Program, Administrative and Summary Technical Reports", NASA Ames Research Center Grant No. NGT2-52212, October 1999 (distribution limited to NASA research sites and select funding agencies).

MacDougall, P. J. "A Synthesis of Fluid Dynamics and Quantum Chemistry for the Design of Nanoelectronics" in "1998 NASA-ASEE-Stanford Summer Faculty Fellowship Program, Administrative and Summary Technical Reports", NASA Ames Research Center Grant No. NGT2-52212, October 1998 (distribution limited to NASA research sites and select funding agencies).

Contributed Oral Presentations and Posters:

Speaker (with John A. Sanders, Eastman Chemical Company), Annual Meeting of the Tennessee Science Teachers Association, "The Role of Advocacy in Promoting STEM Education", Cool Springs, TN, November 7, 2009.

Speaker, Annual Meeting of the Tennessee Collegiate Honors Council, "Chemical Eye on Creative Writing", Murfreesboro, TN, February 16, 2008.

Speaker, Tennessee EPSCoR Meeting - Computational Applications and Cyber-Infrastructure, Co-PI presentation, "Molecular Visualization Research", Murfreesboro, TN, January 20, 2005.

Speaker, 114th Meeting of the Tennessee Academy of Science, "Conquer Without Dividing: Volume Rendering of Intact Molecular Charge Densities Effectively Illustrates Key Concepts in Bonding and Reactivity", Columbia, Tennessee, November, 2004.

1st MTSU Scholars Day, poster, "The State of Art in Theoretical Chemistry", Murfreesboro, TN, October 22, 2004.

226th National Meeting of the American Chemical Society, presentation, "Fleshing-out Pharmacophores with Volume Rendering of Molecular Charge Densities and Hyperwall Visualization Technology", New York City, September 8, 2003.

Vanderbilt Biomolecular Modeling Symposium, poster, "The State of Art in Theoretical Chemistry", Nashville, Tennessee, September 20, 2002.

Joint Annual Meeting: Kentucky Academy of Science and Tennessee Academy of Science, presentation, "Observation of Universal Behavior in Correlations between Electron Density Functions", Middle Tennessee State University, Murfreesboro, November 9, 2001.

1st Image and Meaning Conference, a multi-media exhibit with Christopher E. Henze that was selected by organizers for inclusion in the Conference Exposition, "Four Panels and an MPEG", Massachusetts Institute of Technology, June 14 - 16, 2001.

221st National Meeting of the American Chemical Society, Symposium on "Advances in 3D-Searching and Pharmacophores", presentation with Christopher E. Henze, "Identification of Molecular Reactive Sites with an Interactive Volume Rendering Tool", San Diego, April 3, 2001.

221st National Meeting of the American Chemical Society, Undergraduate Research Symposium, poster with Jaime L. Rheinecker, "Quantum Chemical Data Mining for Insights into Classical Chemistry", San Diego, April 2, 2001.

155th Conference of the Two-Year College Chemistry Consortium, presentation with Martin V. Stewart and Gary P. Wulfsberg "Preparing Chemical Educators: A 'Doctor of Arts in Chemistry' Program (And Stories About Its Participants)", San Diego City College, March 30, 2001.

110th Meeting of the Tennessee Academy of Science, presentation, "Identification of Molecular Reactive Sites with an Interactive Volume Rendering Tool", Belmont University, Nashville, November 17, 2000.

MTSU Faculty Research at the Chemistry-Biology Interface, "Identification of Molecular Reactive Sites with an Interactive Volume Rendering Tool", Nov. 9, 2000.

ChemBond Workshop: State of the Art in Conceptual Quantum Chemistry, poster with Christopher E. Henze, "Identification of Molecular Reactive Sites with an Interactive Volume Rendering Tool", La Colle-sur-Loup, France, June 2000.

MTSU Faculty Research Symposium, presentation, "Molecular Visualization Research Confirms It: Molecules are Beautiful", Murfreesboro, Tennessee, April 2000.

1999 Southeast Regional Meeting of the American Chemical Society, presentation, "A Synthesis of Fluid Dynamics and Quantum Chemistry in a Momentum-Space Investigation of Molecular Wires and Diodes", Knoxville, Tennessee, October 1999.

The Peer Review of NAS (Numerical Aerospace Simulation) Systems Division, poster with Christopher E. Henze, "Computer-Assisted Chemistry: Quantum Molecular Toplogy and Virtual Mechanosynthesis", NASA Ames Research Center, Moffett Field, California, August, 1999.

107th Meeting of the Tennessee Academy of Science, presentation, "Slow Electron Dynamics in Alkali-Metal Clusters", Motlow State Community College, November 1997.

Symposium on the Occasion of the 65th Birthday of Richard F. W. Bader, poster, "The Laplacian of the Electronic Momentum Density: Characterization of Electron Dynamics", Burlington, Ontario, October 1996.

Vanderbilt University Mini-Symposium on Frontiers of Materials Research, poster, "The Laplacian of the Electron Momentum Density: A General Tool for the Characterization of Electron Dynamics", Nashville, Tennessee, May 1996.

36th Rocky Mountain Conference on Analytical Chemistry, poster with Craig D. Hughes and William L. Earl, "Magnetic Resonance Studies on NOx Reduction Catalysts", Denver, Colorado, July 1994.

3rd Conference on Spectroscopies of Novel Superconductors, poster, "The Laplacian of the Electron Momentum Density: A General Tool for the Characterization of Electron Transport", Santa Fe, New Mexico, March 1993.

Sagamore X Conference on Charge, Spin and Momentum Densities, poster, "Slow and Fast Electron Concentrations: Their Relation to Conductivity", Konstanz, Germany, September 1991.

Sagamore X Conference on Charge, Spin and Momentum Densities, poster, "Liehr Revisited: Physical Evidence for Misdirected Valency in Transition Metal Complexes", Konstanz, Germany, September 1991.

1990 Chemical Institute of Canada Congress, Frontiers of Theoretical Chemistry Symposium, presentation, "Slow and Fast Electron Concentrations: Their Relation to Conductivity and Superconductivity (and Chemistry?)", Halifax, Nova Scotia, July 1990.

Thirteenth Austin Symposium on Molecular Structure, poster, "Molecular Structures of Organometallic Complexes: Application of the Topological Theory of Molecular Structure to Fischer and Schrock Carbenes", Austin, Texas, March 1990.

1989 Southwest Theoretical Chemistry Conference, poster, "The Stereochemical Effect of 'Core' Electrons in Transition Metal Complexes", Austin, Texas, Nov. 1989.

1989 Gordon Conference on Electron Distributions and Chemical Bonding, poster, "Tin-119 M?ssbauer Spectra and the Topology of the Laplacian of the Charge Density: A Collaborative Study of the Counter-ion Effect in R3SnM Systems (M = Alkali Metal)", Plymouth, New Hampshire, July 1989.

7th Annual IUCCP Symposium: Metal-Metal Bonds and Clusters in Chemistry and Catalysis, poster, "The Topology of the Total Charge Density in Binuclear Transition Metal Complexes that Formally Contain Metal-Metal Bonds", Texas A & M Univ., March 1989.

6th Graduate Student Symposium at S.U.N.Y. at Buffalo, presentation, "A Physical Basis for the VSEPR Model of Molecular Geometry", May 1988.

6th American Conference on Theoretical Chemistry, poster, "An Atoms-in-Molecules Analysis of the Metal-Carbonyl Systems Mn2(CO)10, Fe2(CO)9 and Co2(CO)8", Gull Lake, Minnesota, July 1987.

5th Graduate Student Symposium at S.U.N.Y. at Buffalo, presentation, "Is There a Metal-Metal Bond in Fe2(CO)9 or Co2(CO)8", May 1987.

4th Graduate Student Symposium at S.U.N.Y. at Buffalo, presentation, "Molecular Structure and Atomic Properties of Cyclodisiloxane", May 1986.

5th International Congress on Quantum Chemistry: Satellite Symposium on Molecular Geometry and Chemical Reactivity, poster, "Molecular Geometry and Fluxionality of the AX6E System ClF6-1", University of Toronto, August 1985.

3rd Graduate Student Symposium at S.U.N.Y. at Buffalo, presentation, "Molecular Geometry and Fluxionality of the AX6E System ClF6-1", June 1985.

Annual Informal Theoretical Chemistry Meeting, presentation, "Substituent Effects on the Ground State Multiplicity of Carbenes", McGill University, November 1984.

5th American Conference on Theoretical Chemistry, poster, "The Laplacian Distribution and the Reactivity of Carbenes", Jackson, Wyoming, June 1984.

Annual Informal Theoretical Chemistry Meeting, presentation, "The Laplacian Distribution of the Charge Density". Queen's University, Kingston, November 1983.

19th Southwestern Ontario Student Chemistry Conference, presentation, "An Investigation of the Bonding in Capped Annulene Systems", University of Western Ontario, March 1983.

Journal Correspondence and Non-technical Publications:

"Chemical Eye" series of commentaries that air weekly, since October 2004, on the NPR station WMOT (FM 89.5 MHz across the metropolitan Nashville market) during the Friday Arts and Public Affairs segment, and are often published in newspapers and websites across the country (many are archived at www.sitnews.org).

"U.S. can solve oil crisis as it won space race", Tennessee Voices column, The Tennessean, July 6, 2008.

"We are in a water war with Georgia", Op-Ed column, Sidelines (MTSU student newspaper), March 20, 2008.

"The Tiny Tinny Hazards of Getting the Lead Out", Op-Ed commentary, The Globe and Mail (nationally across Canada), August 6, 2007.

"So you think Canadian health-care is so great, eh?", Nashville Eye column, The Tennessean, April 21, 2005.

"Of simple wonder, science and what Galileo’s finger had to do with it", Nashville Eye column, The Tennessean, January 16, 2004.

"Seeking Inspiration", correspondence to the Editor, Modern Drug Discovery 6, 9 (2003).

"We cannot overlook the healing potential of therapeutic cloning", Nashville Eye column, The Tennessean, June 23, 2002.

"But is it Art?", For the Record column, The Record (MTSU community newspaper), May 13, 2002.

"Fruitful synthesis of science and fiction", correspondence to the Editor, Nature 415, 13 (2002).

"Distance Field Simulation", correspondence to the Editor, Computer Graphics World 24, 8 (2001).

"Honk if you passed p-chem", Professor's Perspective column, Sidelines (MTSU student newspaper), February 12, 1998.