Publications of J. V. Ortiz

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2024

E. Opoku, F. Pawłowski and J. V. Ortiz,* New-Generation Electron-Propagator Methods for Calculations of Electron Affinities and Ionization Energies: Tests on Organic Photovoltaic Molecules, J. Chem. Theory Comp. 20, 290-306 (2024). Request reprint. DOI: 10.1021/acs.jctc.3c00954.

E. Opoku, F. Pawłowski and J. V. Ortiz,* New-Generation Electron-Propagator Methods for Molecular Electron-Binding Energies, J. Phys. Chem. A 128, 1399-1416 (2024). Request reprint. DOI: 10.1021/acs.jpca.3c08455.

E. Opoku, F. Pawłowski and J. V. Ortiz,* New-Generation Electron-Propagator Methods for Vertical Electron Detachment Energies of Molecular Anions: Benchmarks and Applications to Model Green-Fluorescent-Protein Chromophores, Phys. Chem. Chem. Phys. 26, 9915-30 (2024). Request reprint. DOI: 10.1039/D4CP00441H.

S. Hirata,* I. Grabowski, J. V. Ortiz and R. J. Bartlett, Nonconvergence of the Feynman-Dyson diagrammatic perturbation expansion of propagators, Phys. Rev. A 109, 052220 (2024). Request reprint. DOI: 10.1103/PhysRevA.109.052220.

E. Opoku, F. Pawłowski and J. V. Ortiz,* Ab Initio Electron Propagators with an Hermitian, Intermediately Normalized Superoperator Metric Applied to Vertical Electron Affinities, J. Phys. Chem. A 128, 4730-49 (2024). Request reprint. DOI: 10.1021/acs.jpca.4c02050.

E. Opoku, F. Pawłowski and J. V. Ortiz,* Electron Binding Energies of Open-Shell Species from Diagonal Electron-Propagator Self-Energies with Unrestricted Hartree-Fock Spin-Orbitals, J. Phys. Chem. A 128, 7311-30 (2024). Request reprint. DOI: 10.1021/acs.jpca.4c04318.

R. Hemmati,* M. Mostafanejad* and J. V. Ortiz, Numerical Analysis of the Complete-Active-Space Extended Koopmans's Theorem, J. Chem. Phys. 161, 094101 (2024). Request reprint. DOI: 10.1063/5.0226057.