Peter A. Politzer Boyd Professor – Physical &Theoretical Chemistry B.S., Case Western Reserve 1960 Ph.D., Case Western Reserve 1964 email: ppolitze@uno.edu phone: (504) 280-6850 office: CBS 119

Research Interests The primary focus of Professor Politzer's research is upon the elucidation and prediction of molecular properties and reactive behavior. This includes both fundamental studies aimed at achieving a better understanding of intermolecular interactions (both noncovalent and covalent), stabilizing/destabilizing effects in molecules, and reaction energetics as well as more applied efforts directed toward predicting condensed phase properties, heats of reaction and bond energies, and shock/impact sensitivities. Computational approaches are used in these investigations: ab initio molecular orbital and density functional procedures. The molecules range from biologically active agents (e.g. tetracyclines, anticonvulsants, anti-HIV drugs) to high-energy systems (nitroaromatics, nitramines, strained and cage-type compounds, high-nitrogen systems, etc.). A secondary, more theoretical aspect of Professor Politzer's work deals with the relationships between the energies, electrostatic potentials and electron densities of atomic and molecular systems.

Selected Publications "The GIPF Approach to the Analysis of Noncovalent Interactions in Biological Systems" P. Politzer and J. S. Murray, in Biological Applications of the Quantum Chemistry Theory, C. Kubli-Garfias, ed., Research Signpost, Trivandrum, India, 2002, chap. 6. "The Fundamental Nature and Role of the Electrostatic Potential in Atoms and Molecules," P. Politzer and J. S. Murray, Theor. Chem. Accts., 108, 134 (2002). "Atomic Energies in the Zero Chemical Potential Approximation," P. Politzer, P. Jin, A. F. Jalbout and J. S. Murray, Acta Physica et Chimica Debrecina, 34-35, 349 (2002). "Atomic Polarizability, Volume and Ionization Energy" P. Politzer, P. Jin and J. S. Murray, J. Chem. Phys., 117, 8197 (2002). "Some Exact Energy Relationships" P. Politzer, in Fundamental Perspecives in Quantum Chemistry: A Tribute Volume to the Memory of Per-Olov Lowdin, E. Brandas and E. Kryachko, eds., Kluwer, Dordrecht, 2003, pp. 631-638. "Density Functional Tight-Binding Studies of Carbon Nanotube Structures" Z. Peralta-Inga, S. Boyd, J. S. Murray, C. J. O’Connor and P. Politzer, Struct. Chem., 14, 431 (2003). "The Use of the Molecular Electrostatic Potential in Medicinal Chemistry" J. S. Murray and P. Politzer, in Medicinal Quantum Chemistry, P. Carloni and F. Alber, eds., Wiley-VCH, Weinheim (Germany), 2003, ch. 8. "Electrostatic Potentials and Covalent Radii" P. Politzer, J. S. Murray and P. Lane, J. Comp. Chem., 24, 505 (2003). "Segmental Analysis of Molecular Surface Electrostatic Potentials: Application to Enzyme Inhibition" T. Brinck, P. Jin, Y. Ma, J. S. Murray and P. Politzer, J. Mol. Mod., 9, 77 (2003). "Characterization of Surface Electrostatic Potentials of Some (5,5) and (n,1) Carbon and Boron/Nitrogen Nanotubes" Z. Peralta-Inga, P. Lane, J. S. Murray, S. Boyd, M. E. Grice, C. J. O’Connor and P. Politzer, Nano Lett., 3, 21 (2003). "Some Approximate Atomic and Molecular Energy Formulas" P. Politzer, A. F. Jalbout and P. Jin, Coll. Czech. Chem. Comm. 68, 61 (2003). "Computational Prediction of Relative Group Polarizabilities" P. Jin, T. Brinck, J. S. Murray and P. Politzer, Int. J. Quant. Chem., 95, 632 (2003). "Computational Approaches to Heats of Formation" P. Politzer, P. Lane and M. C. Concha, in Energetic Materials: Part 1, Decomposition, Crystal and Molecular Properties, P. Politzer and J. S. Murray, eds., Elsevier, Amsterdam, 2003, ch. 9. "Sensitivity Correlations" P. Politzer and J. S. Murray, in Energetic Materials: Part 2, Detonation, Combustion, P. Politzer and J. S. Murray, eds., Elsevier, Amsterdam, 2003, ch.1. "Local Ionization Energy and Local Polarizability" P. Jin, J. S. Murray and P. Politzer, Int. J. Quantum Chem., 96, 394, (2004). "Atomic and Molecular Energies as Functionals of the Electrostatic Potential" P. Politzer, Theor. Chem. Accts., 111, 395-399 (2004). "Calculation of Electrostatic and Polarization Energies from Electron Densities" Y. Ma and P. Politzer, J. Chem. Phys., 120, 3152-3157 (2004). "Nitroacetylene: Computed Heats of Formation and Analysis of Reaction Mechanisms with Vinyl Ethers" P. Politzer, P. Lane and M. C. Concha, J. Phys. Chem., 108. 3493-3498 (2004). "Determination of Noncovalent Interaction Energies from Electronic Densities" Y. Ma and P. Politzer, J. Chem. Phys., 120, 8955-8959 (2004). "Electronic Density Approaches to the Energetics of Noncovalent Interactions" Y. Ma and P. Politzer, Internat. J. Mol. Sci., 5, 130-140 (2004). "Noncovalent Intermolecular Energetics: RDX Crystal" P. Politzer and Y. Ma, Internat. J. Quant. Chem., 100, 733-739 (2004). "Analysis of Two Intramolecular Proton Transfer Processes in Terms of the Reaction Force" A. Toro-Labbe, S. Gutierrez-Oliva, M. C. Concha, J. S. Murray and P. Politzer, J. Chem. Phys. 121, 4570-4576 (2004).