个人简介

University of Florida, Ph.D. 1981 Harvard University, Postdoctoral Research Fellow 1981-1982 Cornell University, Postdoctoral Research Fellow, 1982-1983

研究领域

Physical

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

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S. Hirata*, M. R. Hermes, J. Simons and J. V. Ortiz, General-order many-body Green's function method, J. Chem. Theor. Comput., in press. A. Martínez Vázquez, A. Galano and J. V. Ortiz, Elena y Gerónimo, Editorial Terracota, México D.F., México, in press. O. Dolgounitcheva, V. G. Zakrzewski, L. Streit and J. V. Ortiz*, Microsolvation Effects on the Electron Binding Energies of Halide Anions, Mol. Phys. 112, 332-9 (2014). Request reprint.DOI: 10.1080/00268976.2013.812756 D. K. Hahn, K. RaghuVeer and J. V. Ortiz*, Computational Tests of Quantum Chemical Models for Excited and Ionized States of Molecules with Phosphorus and Sulfur Atoms, J. Phys. Chem. A 118, 3514-24 (2014). Request reprint. DOI: 10.1021/jp502462w A. Pérez-González, Annia Galano* and J. V. Ortiz*, Vertical Ionization Energies of Free Radicals and Electron Detachment Energies of Their Anions: A Comparison of Direct and Indirect Methods Versus Experiment, J. Phys. Chem. A 118, 6125-31 (2014). Request reprint. DOI: 10.1021/jp505276n C. Lavín*, A. M. Velasco, O. Dolgounitcheva and J. V. Ortiz, Excitation Energies, Photoionization Cross Sections and Asymmetry Parameters of the Methyl and Silyl Radicals, J. Chem. Phys. 141, 074308/1-7 (2014). Request reprint. Copyright 2014 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. DOI: 10.1063/1.4892584 H. Hernández Corzo, O. Dolgounitcheva, V. G. Zakrzewski and J. V. Ortiz*, Valence-Bound and Diffuse-Bound Anions of 5-Azauracil, J. Phys. Chem. A 118, 6908-13 (2014). Request reprint. DOI: 10.1021/jp505307m O. Dolgounitcheva, V. G. Zakrzewski and J. V. Ortiz*, Electron Propagator Calculations on the Ground and Excited States of C60-, J. Phys. Chem. A 118, 7424-9 (2014). Request reprint. DOI: 10.1021/jp412813m J. V. Ortiz*, Electron Propagator Theory: An Approach to Prediction and Interpretation in Quantum Chemistry, WIREs Comput. Mol. Sci. 3, 123-42 (2013). Request reprint. DOI:10.1002/wcms.1116 A. Beste*, A. Vázquez-Mayagoitia and J. V. Ortiz, Direct Δ-MBPT(2) method for ionization potentials, electron affinities and excitations energies using fractional occupation numbers, J. Chem. Phys. 138, 074101/1-13 (2013). Request reprint. Copyright 2013 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. J. Chen, A. Buonaugurio, O. Dolgounitcheva, V. G. Zakrzewski, K. H. Bowen* and J. V. Ortiz*, Photoelectron Spectroscopy of the 6-Azauracil Anion, J. Phys. Chem. A 117, 1079-82 (2013) . Request reprint. DOI: 10.1021/jp303964j O. Dolgounitcheva, V. G. Zakrzewski and J. V. Ortiz*, Assignment of Photoelectron Spectra of Halide-Water Clusters: Contrasting Patterns of Delocalization in Dyson orbitals, J. Chem. Phys. 138, 164317/1-10 (2013). Request reprint. Copyright 2013 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. M. Díaz-Tinoco, J. Romero, J. V. Ortiz, A. Reyes and R. Flores-Moreno*, A generalized any-particle propagator theory: Prediction of proton affinities and acidity properties with the proton propagator, J. Chem. Phys. 138, 194108/1-10 (2013). Request reprint. Copyright 2013 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. O. Dolgounitcheva, V. G. Zakrzewski and J. V. Ortiz*, Ab initio Electron Propagator Calculations on Electron Detachment Energies of Nickel Phthalocyanine Tetrasulfonate Tetraanions, Int. J. Quantum Chem. 112, 184-94 (2012). Request reprint. DOI:10.1002/qua.23216 S. Zein and J. V. Ortiz*, Interpretation of the photoelectron spectra of superalkali species: Na3O and Na3O-, J. Chem. Phys. 136, 224305/1-6 (2012). Request reprint. Copyright 2012 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. K. Endo*, T. Ida, S. Shimada, J. V. Ortiz, K. Deguchi, T. Shimizu and K. Yamada, Valence XPS, IR, and solution C13 NMR Spectral analysis of six polymers by quantum chemical calculations, J. Mol. Struct. 1027, 20-30 (2012). Request reprint. DOI:10.1016/j.molstruc.2012.05.051 O. Dolgounitcheva, V. G. Zakrzewski and J. V. Ortiz*, Electronic Structure of a Beryllium Half-Sandwich Complex, Be(η5-C5H5) , Int. J. Quantum Chem. 112, 2981-5 (2012). Request reprint. DOI:10.1002/qua.22705 K. Endo*, T. Ida, S. Simada and J. V. Ortiz, Valence XPS, IR, and solution C13 NMR Spectral analysis of representative polymers by quantum chemical calculations, in Progress in Theoretical Chemistry and Physics, K. Nishikawa, J. Maruan, E. J. Brändas, G. Delgado-Barrio and P. Piecuch, eds., 393-403, Springer, Dordrecht, 2012. O. Dolgounitcheva, V. G. Zakrzewski and J. V. Ortiz*, Electron Detachment Energies of Aqueous and Cluster Halide Anions from Electron Propagator Calculations with the Polarizable Continuum Model, Int. J. Quantum Chem. 112, 3840-8 (2012). Request reprint. DOI:10.1002/qua.24254 L. Streit, O. Dolgounitcheva, V. G. Zakrzewski and J. V. Ortiz*, Valence and Diffuse-Bound Anions of Noble-Gas Complexes with Uracil, J. Chem. Phys. 137, 194310/1-10 (2012). Request reprint. Copyright 2012 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.