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Ortiz Quantum Chemistry Group

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Representative Publications

J. V. Ortiz*, Electron Propagator Theory: An Approach to Prediction and Interpretation in Quantum Chemistry, WIREs Comput. Mol. Sci. DOI:10.1002/wcms.1116 1-20 (2012).

V. G. Zakrzewski, O. Dolgounitcheva, A. V. Zakjevskii and J. V. Ortiz*, Ab initio Electron Propagator Calculations on Electron Detachment Energies of Fullerenes, Macrocyclic Molecules and Nucleotide Fragments, Advances in Quantum Chemistry 62, 105-36 (2011).

V. G. Zakrzewski, O. Dolgounitcheva, A. V. Zakjevskii and J. V. Ortiz*, Ab initio Electron Propagator Methods: Applications to Fullerenes and Nucleic Acid Fragments, Ann. Rev. Comput. Chem. 6, 79-94 (2010).

R. Flores-Moreno, J. Melin, O. Dolgounitcheva, V. G. Zakrzewski and J. V. Ortiz*, Three Approximations to the Nonlocal and Energy-Dependent Correlation Potential in Electron Propagator Theory, Int. J. Quantum Chem. 110, 706-15 (2010).

R. Flores-Moreno and J. V. Ortiz*, Efficient and Accurate Electron Propagator Methods and Algorithms, in Practical Aspects of Computational Chemistry, Methods, Concepts and Applications, 1-17, J. Leszczynski and M. K. Shukla, eds., Springer, Dordrecht, 2009.

R. Flores-Moreno and J. V. Ortiz*, Integral Approximations in Ab Initio, Electron Propagator Calculations, J. Chem. Phys. 131, 124110 (2009).

R. Flores-Moreno and J. V. Ortiz*, Quasi-particle Virtual Orbitals in Electron Propagator Calculations, J. Chem. Phys. 128, 164105 (2008).

T. Ida and J. V. Ortiz*, Second-order, two-electron Dyson propagator theory: Comparisons for vertical double ionization potentials, J. Chem. Phys. 129, 084105 (2008).

V. G. Zakrzewski, O. Dolgounitcheva and J. V. Ortiz*, Electron Propagator Calculations on C60 and C70 Photoelectron Spectra, J. Chem. Phys. 129, 104306 (2008).

J. Melin and J. V. Ortiz*, OH3- and O2H5- Double Rydberg Anions: Predictions and Comparisons with NH4- and N2H7-, J. Chem. Phys. 127, 014307 (2007).

R. Flores-Moreno, V. G. Zakrzewski and J. V. Ortiz*, Assessment of Transition Operator Reference States in Electron Propagator Calculations, J. Chem. Phys. 127, 134106 (2007).

A. Guevara-García, A. Martínez* and J. V. Ortiz, Are Structures with Al-H Bonds Represented in the Photoelectron Spectrum of Al3O4H2-?, J. Chem. Phys. 124, 214304 (2006).

Y. Dahnovsky* and J. V. Ortiz*, Ab initio electron propagator theory of molecular wires: II. Multi-orbital terminal description, J. Chem. Phys. 124, 144114 (2006).

O. Dolgounitcheva, V. G. Zakrzewski and J. V. Ortiz*, Electron Propagator Calculations Show that Alkyl Substituents Alter Porphyrin Ionization Energies, J. Am. Chem. Soc. 127, 8240-1 (2005).

G. Seabra, I. G. Kaplan, V. G. Zakrzewski and J. V. Ortiz*, Electron Propagator Theory Calculations of Molecular Photoionization Cross Sections: First Row Hydrides, J. Chem. Phys. 121, 4143-55 (2004).

O. Dolgounitcheva, V. G. Zakrzewski and J. V. Ortiz*, Electron Propagator Calculations on the Ionization Energies of Nucleic Acid Bases, Base-Water Complexes and Base Dimers in Fundamental World of Quantum Chemistry: A Tribute to the Memory of Per-Olov Löwdin, Vol. 2, 525-55, E. J. Brändas and E. S. Kryachko, eds., Kluwer, Dordrecht, 2003.

J. V. Ortiz, A Double Rydberg Anion with a Hydrogen Bond and a Solvated Double Rydberg Anion: Interpretation of the Photoelectron Spectrum of N2H7-, J. Chem. Phys. 117, 5748-56 (2002).

A. M. Ferreira, G. Seabra, O. Dolgounitcheva, V. G. Zakrzewski, and J. V. Ortiz*, Application and Testing of diagonal, Partial Third-Order Electron Propagator Approximations, in Quantum-Mechanical Prediction of Thermochemical Data, 131-60, J. Cioslowski, ed., Kluwer, Dordrecht, 2001.

J. V. Ortiz, Energy Gradients and Effective Density Differences in Electron Propagator Theory, J. Chem. Phys. 112, 56-68 (2000).

J. V. Ortiz, Toward an Exact One-Electron Picture of Chemical Bonding, Advances in Quantum Chemistry 35, 33-52 (1999).

J. V. Ortiz, The Electron Propagator Picture of Molecular Electronic Structure, Computational Chemistry: Reviews of Current Trends, Vol. 2, 1-61, J. Leszczynski, ed., World Scientific, Singapore, 1997.