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|J. V. Ortiz|
Ruth W. Molette Professor
Phone: (334) 844-4043
University of Florida, Ph.D. 1981
Physical Chemistry: Molecular electronic structure theory
Quantum chemistry is the application of quantum mechanics to problems of molecular structure, energetics, properties and spectra. Computers and quantum theory often provide information on molecules and ions that complements experimental data. Advances in theory and computational technology have made quantum chemistry into an indispensable component of modern chemical research. For this reason, chemists with theoretical and computational skills now work in a variety of industrial, government, and academic settings.
Students in my group learn the methods of quantum chemistry and acquire many computational skills. Close collaboration with senior members of the group and ample facilities enable new students to gain experience rapidly. Creativity is developed by encouraging independently formulated projects. Depending on the interests and talents of the student, dissertation research may emphasize any of the following areas.
Benzo[a]pyrene and the Feynman-Dyson amplitudes for its lowest ionization energy.
Zakrzewski, V. G.; Dolgounitcheva, O.; Zakjevskii, A. V.; Ortiz, J. V. “Ab initio Electron Propagator Calculations on Electron Detachment Energies of Fullerenes, Macrocyclic Molecules and Nucleotide Fragments.” Adv. Quantum Chem. 2011, 62, 105.
Dolgounitcheva, O.; Zakrzewski, V. G.; Ortiz, J. V. “Electron-Propagator and Coupled-Cluster Calculations on the Photoelectron Spectra of Thiouracil and Dithiouracil Anions.” J. Chem. Phys. 2011, 134, 074305.
Hahn, D. K.; RaghuVeer, K.; Ortiz, J. V. “Simulant Molecules with Trivalent or Pentavalent Phosphorus Atoms: Bond Dissociation Energies and Other Thermodynamic and Structural Properties from Quantum Chemical Models.” J. Phys. Chem. 2011, 115, 8532.
Zakrzewski, V. G.; Dolgounitcheva, O.; Zakjevskii, A. V.; Ortiz, J. V. “Ab initio Electron Propagator Methods: Applications to Fullerenes and Nucleic Acid Fragments.” Ann. Rev. Comput. Chem. 2010, 6, 79.
Canuto, S.; Coutinho, K.; Cabral, B. J. C.; Zakrzewski, V. G.; Ortiz, J. V. “Delocalized water and fluoride contributions to Dyson orbitals for electron detachment from the hydrated fluoride anion.” J. Chem. Phys. 2010, 132, 214507.