COSAM » COSAM Faculty » Chemistry and Biochemistry » J. V. Ortiz

Vincent Ortiz
Chemistry and Biochemistry
Ruth W. Molette Professor

Research Areas: Physical

Office: 179 Chemistry Building

179 Chemistry Building
Auburn, AL 36849

Phone: (334) 844-4043
Fax: (334) 844-6959


University of Florida, Ph.D.
Harvard University, Postdoctoral Research Fellow
Cornell University, Postdoctoral Research Fellow

Professional Employment

Ruth W. Molette Professor, Department of Chemistry and Biochemistry, Auburn University
2006- present
Chairman, Department of Chemistry and Biochemistry, Auburn University
2006- 2014
University Distinguished Professor, Department of Chemistry and Biochemistry, Auburn University
Professor, Kansas State University
1996- 2004
Professor, University of New Mexico
1994- 1996
Visiting Associate Professor, University of Utah
Visiting Associate Professor, University of Florida
Associate Professor, University of New Mexico
1989- 1994
Assistant Professor, University of New Mexico
Post-doctoral Fellow, Cornell University
1982- 1983
Research Fellow, Harvard University
1981- 1982

Honors and Awards

Stanley C. Israel Regional Award for Advancing Diversity in the Chemical Sciences, Southeast Region, Committee on Minority Affairs, American Chemical Society
President's Award, National Organization for the Professional Advancement of Black Chemists and Chemical Engineers
Visiting Professor, Indian Institute of Technology, Bombay
2001- 2008
Phi Beta Kappa, Kansas State University
Visiting Investigator, University of Valladolid, Spain
Japan Society for Promotion of Science Fellow
Commerce Bank Distinguished Graduate Faculty Award
Honoree, Honoring Excellence at UNM
American Men and Women of Science
Who's Who: America 2006, American Education 2005, Sciences Higher Education 2004, West 1994, Science and Engineering 1993
Associated Western Universities Fellowship
Research Associateship, Senior Level, Navy/American Society for Engineering Education
Research Associateship, Basic Level, Navy/American Society for Engineering Education
Phi Kappa Phi, University of Florida
New York State Regents Scholar

Research and Teaching Interests

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.

  • Applications of quantum chemistry to problems of structure, bonding and spectra
    • Complexes of DNA bases and water: solvent effects on the structure and energetics of holes and particles
    • Double-Rydberg anions: new patterns of diffuse electronic distribution
    • Anion-molecule complexes: solvent effects on basicity
    • Carbon cluster polyanions: principles of construction
    • Metal-carbon clusters: principles of ligand binding
    • Aluminum-oxygen clusters: models of oxide-metal interfaces
    • Dicarboxylate dianions: solvent stabilization of negative charges
    • Polysilanes: relationships between conformation and spectra
  • Programming of improved algorithms
    • Parallelization for multiprocessor environments
    • Direct methods for large molecule calculations
    • Symmetry adaptation
  • Derivation of new theory
    • Electron propagator theory of ionization energies and electron affinities
      • Gradient techniques for adiabatic electron binding energies, vibrational structure in photoionization spectra
      • Renormalized reference states for bond dissociation, biradicals, transition-metal complexes
      • Higher operator manifolds for complex, shakeup processes in photoelectron spectra
      • Dyson orbitals for photoionization intensities, electron scattering processes
      • Dyson orbital analysis of ground state energies
      • Analysis of effective electron density differences pertaining to ionization
    • Two-electron propagator theory of electron-pair binding energies
      • Double ionization energies and Auger spectra
      • Double electron affinities and charge-inversion mass spectrometry
      • Interpretation of Dyson geminals and electron correlation
    • Polarization propagator theory of excitation energies and response properties
      • Gradient techniques for the random phase approximation and its perturbative extensions
      • Analysis of effective electron density differences pertaining to excitation
Benzo[a]pyrene and the Feynman-Dyson amplitudes for its lowest ionization energy.

Selected Publications

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. 201162, 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. 2011134, 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. 2011115, 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. 20106, 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.2010132, 214507.

Last updated: 05/26/2016