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Ortiz Quantum Chemistry Group

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Research
Representative Publications
Collaboration with Gaussian Inc.
Electron Propagator Calculations in Gaussian
Acknowledgments

Representative Publications

J. V. Ortiz,* Recent Progress in Electron-Propagator, Extended-Koopmans-Theorem and Self-Consistent-Field Approaches to the Interpretation and Prediction of Electron Binding Energies, Adv. Quantum Chem 85, 109-55 (2022).

E. Opoku, F. Pawƚowski and J. V. Ortiz,* A New Generation of Diagonal Self-Energies for the Calculation of Electron Removal Energies, J. Chem. Phys. 155, 204107 (2021).

J. V. Ortiz,* Dyson-Orbital Concepts for Description of Electrons in Molecules, J. Chem. Phys. 153, 070902 (2020).

M. Díaz-Tinoco and J. V. Ortiz*, Double Rydberg Anions with Solvated Ammonium Kernels: Electron Binding Energies and Dyson Orbitals, J. Chem. Phys. 151, 054301 (2019).

M. Díaz-Tinoco, H. H. Corzo and J. V. Ortiz*, Electron-Propagator Methods for Vertical Electron-Detachment Energies of Anions: Benchmarks and Case Studies, J. Chem. Theory Comp. 14, 5881-95 (2018).

J. V. Ortiz*, Interpreting Bonding and Spectra with Correlated, One-Electron Concepts from Electron Propagator Theory, in Ann. Rev. Comput. Chem. 13, 139-182, D. A. Dixon, ed., Elsevier, United Kingdom, 2017.

O. Dolgounitcheva, M. Díaz-Tinoco, V. G. Zakrzewski, R. M. Richard, N. Marom, C. D. Sherrill and J. V. Ortiz*, Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods, J. Chem. Theory Comp. 12, 627-37 (2016).

H. H. Corzo, A. Galano, O. Dolgounitcheva, V. G. Zakrzewski and J. V. Ortiz*, NR2 And P3+: Accurate, Efficient Electron-Propagator Methods For Calculating Valence, Vertical Ionization Energies Of Closed-Shell Molecules, J. Phys. Chem. A 119, 8813-21 (2015).

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).

J. V. Ortiz*, Electron Propagator Theory: An Approach to Prediction and Interpretation in Quantum Chemistry, WIREs Comput. Mol. Sci. 3, 123-42 (2013).