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Ortiz Quantum Chemistry Group

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Publications of J. V. Ortiz

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2007

J. Melin, G. Seabra and J. V. Ortiz*, Electronic Structure and Reactivity in Double Rydberg Anions: Characterization of a Novel Kind of Electron Pair, in Theoretical Aspects of Chemical Reactivity, Volume 19, 87-100, A. Toro-Labbé, Editor, Elsevier, Amsterdam, 2007.

A. Guevara-García, A. Martínez* and J. V. Ortiz, Sequential Addition of H2O, CH3OH and NH3 to Al3O3-: A Theoretical Study, J. Chem. Phys. 126, 024309/1-6 (2007).
Request reprint. Copyright 2007 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*, Vertical Ionization Energies and Molecular Orbital Structure of Cubane, in Nanoscale Interactions and Their Applications: Essays in Honour of Ian McCarthy, 127-35, F. Wang and M. J. Brunger, Editors, Research Signpost, Trivendrum, Kerala, 2007.

A. Kletsov, Y. Dahnovsky* and J. V. Ortiz*, Surface Green function Calculations: A Non-recursive Scheme with an Infinite Number of Principal Layers, J. Chem. Phys. 126, 134105/1-5 (2007).
Request reprint. Copyright 2007 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.

V. V. Zakjevskii, O. Dolgounitcheva, V. G. Zakrzewski and J. V. Ortiz*, Electron Propagator Studies of Vertical Electron Detachment Energies and Isomerism in Purinic Deoxyribonucleotides, Int. J. Quantum Chem. 107, 2266-73 (2007). Request reprint. DOI:10.1002/qua.21330

J. Melin and J. V. Ortiz*, OH3- and O2H5- Double Rydberg Anions: Predictions and Comparisons with NH4- and N2H7-, J. Chem. Phys. 127, 014307/1-7 (2007).
Request reprint. Copyright 2007 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.

R. Flores-Moreno, V. G. Zakrzewski and J. V. Ortiz*, Assessment of Transition Operator Reference States in Electron Propagator Calculations, J. Chem. Phys. 127, 134106/1-8 (2007).
Request reprint. Copyright 2007 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. Melin*, P. W. Ayers and J. V. Ortiz, Removing Electrons Can Increase the Electron Density: A Computational Study of Negative Fukui Functions , J. Phys. Chem. A 111, 10017-9 (2007). Request reprint. DOI:10.1021/jp075573d"

M. R. Sterling, O. Dolgounitcheva, V. G. Zakrzewski, Y. Dahnovsky and J. V. Ortiz*, Correlated, Ab Initio Electron Propagators in the Study of Molecular Wires: Application to a single molecular bridge placed between two model leads, Int. J. Quantum Chem. 107, 3228-35 (2007). Request reprint. DOI:10.1002/qua.21502

J. Melin, R. K. Singh, M. K. Mishra and J. V. Ortiz*, Tautomeric Forms of Azolide Anions: Vertical Electron Detachment Energies and Dyson Orbitals, J. Phys. Chem. A 111, 13069-74 (2007). Request reprint. DOI:10.1021/jp075496m"

A. Guevara-García, A. Martínez and J. V. Ortiz*, Electron Binding Energies and Dyson Orbitals of Al5Om- (m = 3,4,5) and Al5O5H2-, J. Chem. Phys. 127, 234302/1-7 (2007).
Request reprint. Copyright 2007 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. V. Ortiz*, Electron Propagator Theory and the Development of Chemical Intuition, American Institute of Physics Conference Proceedings 963, (Computation in Modern Science and Engineering, Vol. 2, Part A), 238-40 (2007).