67 Publications (Page 1 of 3)
2024
New-Generation Electron-Propagator Methods for Molecular Electron-Binding Energies. The Journal of Physical Chemistry A
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2023
A new generation of non-diagonal, renormalized self-energies for calculation of electron removal energies. The Journal of Chemical Physics
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Chapter 2 - Dyson orbitals and chemical bondingDíaz-Tinoco, Manuel⋅Pawłowski, Filip and Ortiz, J. V.(pp. 27–64). Elsevier
Correction to “Electron-Propagator Self-Energies versus Improved GW100 Vertical Ionization Energies”Opoku, Ernest⋅Pawłowski, Filip and Ortiz, J. V.Journal of Chemical Theory and Computation, vol. 19, pp. 5648–5648.
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Corrigendum: Coupled cluster theory on modern heterogeneous supercomputersCorzo, Hector H.⋅Hillers-Bendtsen, Andreas Erbs⋅Barnes, Ashleigh⋅Zamani, Abdulrahman Y.⋅Pawłowski, Filip⋅Olsen, Jeppe⋅Jørgensen, Poul⋅Mikkelsen, Kurt V. and Bykov, DmytroFrontiers in Chemistry, vol. 11.
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Coupled cluster theory on modern heterogeneous supercomputersCorzo, Hector H.⋅Hillers-Bendtsen, Andreas Erbs⋅Barnes, Ashleigh⋅Zamani, Abdulrahman Y.⋅Pawłowski, Filip⋅Olsen, Jeppe⋅Jørgensen, Poul⋅Mikkelsen, Kurt V. and Bykov, DmytroFrontiers in Chemistry, vol. 11.
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Electron Propagator Theory of Vertical Electron Detachment Energies of Anions: Benchmarks and Applications to NucleotidesOpoku, Ernest⋅Pawłowski, Filip and Ortiz, J. V.The Journal of Physical Chemistry A.
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Erratum: “A new generation of diagonal self-energies for the calculation of electron removal energies” [J. Chem. Phys 155, 204107 (2021)] The Journal of Chemical Physics
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New-Generation Electron-Propagator Methods for Calculations of Electron Affinities and Ionization Energies: Tests on Organic Photovoltaic Molecules. Journal of Chemical Theory and Computation
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2022
Double Rydberg anions, Rydberg radicals and micro-solvated cations with ammonium–water kernelsOpoku, Ernest⋅Opoku, Ernest⋅Pawłowski, Filip⋅Pawłowski, Filip⋅Ortiz, Joseph Vincent and Ortiz, Joseph VRoyal Society of Chemistry (RSC)
Electron Propagator Self-Energies versus Improved GW100 Vertical Ionization EnergiesOpoku, Ernest⋅Pawłowski, Filip and Ortiz, J. V.American Chemical Society (ACS)
2021
A New Generation of Diagonal Self-Energies for the Calculation of Electron Removal EnergiesOpoku, Ernest⋅Pawłowski, Filip and Ortiz, Joseph VincentAIP Publishing
Electron binding energies and Dyson orbitals of OnH2n+1+,0,− clusters: Double Rydberg anions, Rydberg radicals, and micro-solvated hydronium cations. The Journal of Chemical Physics
Ionization Energies and Dyson Orbitals of the Iso-electronic SO2, O3, and S3 Molecules from Electron Propagator CalculationsPawłowski, Filip and Ortiz, Joseph Vincent(pp. 3664–3680). American Chemical Society (ACS)
2020
Aufbau Principle for Diffuse Electrons of Double-Shell Metal Ammonia Complexes: The Case of M(NH3)4@12NH3, M = Li, Be\mathplus, B2\mathplusAriyarathna, Isuru R⋅Ariyarathna, Isuru R⋅Ariyarathna, Isuru R.⋅Pawłowski, Filip⋅Pawłowski, Filip⋅Pawłowski, Filip⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Miliordos, Evangelos⋅Miliordos, Evangelos and Miliordos, Evangelos(pp. 505–512). American Chemical Society (ACS)
Relativistic electron detachment energies and spin–orbit splittings from quasiparticle electron propagator calculations. Molecular Physics
2019
Cluster perturbation theory. II. Excitation energies for a coupled cluster target state. The Journal of Chemical Physics
Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies. The Journal of Chemical Physics
Cluster perturbation theory. I. Theoretical foundation for a coupled cluster target state and ground-state energies. The Journal of Chemical Physics
Cluster perturbation theory. IV. Convergence of cluster perturbation series for energies and molecular properties. The Journal of Chemical Physics
Cluster perturbation theory. V. Theoretical foundation for cluster linear target states. The Journal of Chemical Physics
Do Dyson Orbitals resemble canonical Hartree–Fock orbitals? Molecular Physics
Transition-metal solvated-electron precursors: diffuse and 3d electrons in V(NH3)0,\pm6Almeida, Nuno M. S⋅Almeida, Nuno M. S⋅Almeida, Nuno M. S.⋅Pawłowski, Filip⋅Pawłowski, Filip⋅Pawłowski, Filip⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Miliordos, Evangelos⋅Miliordos, Evangelos and Miliordos, EvangelosRoyal Society of Chemistry (RSC)
2018
Aufbau Rules for Solvated Electron Precursors: Be(NH3)40,± Complexes and BeyondAriyarathna, Isuru R.⋅Ariyarathna, Isuru R⋅Ariyarathna, Isuru R⋅Khan, Shahriar N⋅Khan, Shahriar N⋅Khan, Shahriar N.⋅Pawłowski, Filip⋅Pawłowski, Filip⋅Pawłowski, Filip⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Miliordos, Evangelos⋅Miliordos, Evangelos and Miliordos, Evangelos(pp. 84-88)
Molecules mimicking atoms: monomers and dimers of alkali metal solvated electron precursorsAriyarathna, Isuru R⋅Ariyarathna, Isuru R⋅Ariyarathna, Isuru R.⋅Pawłowski, Filip⋅Pawłowski, Filip⋅Paw owski, Filip⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Miliordos, Evangelos⋅Miliordos, Evangelos and Miliordos, Evangelos(pp. 24186-24191)
