Euskal Herriko Unibertsitatea & DIPC NOFT-KT

Publications

  1. E. X. Salazar; J. F. H. Lew-Yee; M. Piris

    Electronic Structure Calculations from Occupation Numbers on Quantum Computers

    arXiv:2607.15425 [physics.chem-ph] 2026

    BibTeX
    BibTeX
    @misc{salazar-2026-electronic-structure-occupation-numbers,
  title = {Electronic Structure Calculations from Occupation Numbers on Quantum Computers},
  author = {E. X. Salazar and J. F. H. Lew-Yee and M. Piris},
  journal = {arXiv:2607.15425 [physics.chem-ph]},
  year = {2026},
  url = {https://arxiv.org/abs/2607.15425},
}
    NOFT-KT

  2. Edison X. Salazar; Mario Piris

    Occupation-Space Variational Quantum Optimization

    ChemRxiv 2026

    DOI
    BibTeX
    BibTeX
    @misc{10-26434-chemrxiv-15008226-v1,
  title = {Occupation-Space Variational Quantum Optimization},
  author = {Edison X. Salazar and Mario Piris},
  journal = {ChemRxiv},
  year = {2026},
  doi = {10.26434/chemrxiv.15008226/v1},
  url = {https://doi.org/10.26434/chemrxiv.15008226/v1},
}
    NOFT-KT

  3. Juan Felipe Huan Lew-Yee; Elixabete Rezabal; Xabier Lopez; Mario Piris; Jose M. Mercero

    A Python-Based Module for Exploring Machine Learning-Inspired Optimization Algorithms Using Quantum Chemistry

    Journal of Chemical Education 2026 , 103 (7) , 3929-3937

    DOI
    BibTeX
    BibTeX
    @article{lew-yee-2026-a-python-based-module,
  title = {A Python-Based Module for Exploring Machine Learning-Inspired Optimization Algorithms Using Quantum Chemistry},
  author = {Juan Felipe Huan Lew-Yee and Elixabete Rezabal and Xabier Lopez and Mario Piris and Jose M. Mercero},
  journal = {Journal of Chemical Education},
  year = {2026},
  volume = {103},
  number = {7},
  pages = {3929-3937},
  doi = {10.1021/acs.jchemed.5c01470},
  url = {https://doi.org/10.1021/acs.jchemed.5c01470},
}
    NOFT-KT MatCat-KT ISoM-KT IT2067 Bio-KT

  4. Juan Felipe Huan Lew-Yee; Ion Mitxelena; Jorge M. del Campo; Mario Piris

    DoNOF 2.0: A modern open-source electronic structure program for natural orbital functionals

    The Journal of Chemical Physics 2026 , 164 , 072501

    DOI
    BibTeX
    BibTeX
    @article{10-1063-5-0316927,
  title = {DoNOF 2.0: A modern open-source electronic structure program for natural orbital functionals},
  author = {Juan Felipe Huan Lew-Yee and Ion Mitxelena and Jorge M. del Campo and Mario Piris},
  journal = {The Journal of Chemical Physics},
  year = {2026},
  volume = {164},
  pages = {072501},
  doi = {10.1063/5.0316927},
  url = {https://doi.org/10.1063/5.0316927},
}
    IT2067 NOFT NOFT-KT

  5. Ion Mitxelena; Juan Felipe Huan Lew-Yee; Mario Piris

    5- and 6-Membered Rings: A Natural Orbital Functional Study

    Journal of Chemical Theory and Computation 2026 , 22 , 2799-2807

    DOI
    BibTeX
    BibTeX
    @article{https-doi-org-10-1021-acs-jctc-5c01861,
  title = {5- and 6-Membered Rings: A Natural Orbital Functional Study},
  author = {Ion Mitxelena and Juan Felipe Huan Lew-Yee and Mario Piris},
  journal = {Journal of Chemical Theory and Computation},
  year = {2026},
  volume = {22},
  pages = {2799-2807},
  doi = {10.1021/acs.jctc.5c01861},
  url = {https://doi.org/10.1021/acs.jctc.5c01861},
}
    IT2067 NOFT NOFT-KT

  6. Juan Felipe Huan Lew-Yee; Mario Piris

    Metal-Insulator Transition described by NOFT

    Revista Cubana de Física 2025 , 42 (1) , 30-36

    BibTeX
    BibTeX
    @article{lew-yee-piris-2025,
  title = {Metal-Insulator Transition described by NOFT},
  author = {Juan Felipe Huan Lew-Yee and Mario Piris},
  journal = {Revista Cubana de Física},
  year = {2025},
  volume = {42},
  number = {1},
  pages = {30-36},
  url = {https://www.revistacubanadefisica.org/index.php/rcf/article/view/53},
}
    NOFT NOFT-KT

  7. Élodie Boutou; Juan Felipe Huan Lew-Yee; Jose M. Mercero; Mario Piris

    Enhancing the computational efficiency of the DoNOF program through a new orbital sorting scheme

    Advances in Quantum Chemistry 2025 , 91 , 169--189

    DOI
    BibTeX
    BibTeX
    @article{10-1016-bs-aiq-2025-03-001,
  title = {Enhancing the computational efficiency of the DoNOF program through a new orbital sorting scheme},
  author = {Élodie Boutou and Juan Felipe Huan Lew-Yee and Jose M. Mercero and Mario Piris},
  journal = {Advances in Quantum Chemistry},
  year = {2025},
  volume = {91},
  pages = {169--189},
  doi = {10.1016/bs.aiq.2025.03.001},
  url = {https://doi.org/10.1016/bs.aiq.2025.03.001},
}
    NOFT MatCat-KT NOFT-KT

  8. Juan Felipe Huan Lew-Yee; Mario Piris

    Efficient Energy Measurement of Chemical Systems via One-Particle Reduced Density Matrix: A NOF-VQE Approach for Optimized Sampling

    J. Chem. Theory Comput. 2025 , 21 , 2402-2413

    DOI
    BibTeX
    BibTeX
    @article{10-1021-acs-jctc-4c01734,
  title = {Efficient Energy Measurement of Chemical Systems via One-Particle Reduced Density Matrix: A NOF-VQE Approach for Optimized Sampling},
  author = {Juan Felipe Huan Lew-Yee and Mario Piris},
  journal = {J. Chem. Theory Comput.},
  year = {2025},
  volume = {21},
  pages = {2402-2413},
  doi = {10.1021/acs.jctc.4c01734},
  url = {https://doi.org/10.1021/acs.jctc.4c01734},
}
    NOFT NOFT-KT

  9. Juan Felipe Huan Lew-Yee; Jorge M. del Campo; Mario Piris

    Advancing Natural Orbital Functional Calculations through Deep Learning-Inspired Techniques for Large-Scale Strongly Correlated Electron Systems

    Phys. Rev. Lett. 2025 , 134 , 206401

    DOI
    BibTeX
    BibTeX
    @article{10-1103-physrevlett-134-206401,
  title = {Advancing Natural Orbital Functional Calculations through Deep Learning-Inspired Techniques for Large-Scale Strongly Correlated Electron Systems},
  author = {Juan Felipe Huan Lew-Yee and Jorge M. del Campo and Mario Piris},
  journal = {Phys. Rev. Lett.},
  year = {2025},
  volume = {134},
  pages = {206401},
  doi = {10.1103/physrevlett.134.206401},
  url = {https://doi.org/10.1103/physrevlett.134.206401},
}
    NOFT NOFT-KT

  10. Mario Piris; Xabier Lopez; Jesus M. Ugalde

    Time-Resolved Chemical Bonding Structure Evolution by Direct-Dynamics Chemical Simulations

    J. Phys. Chem. Lett. 2024 , 15 , 12138-12143

    DOI
    BibTeX
    BibTeX
    @article{10-1021-acs-jpclett-4c03010,
  title = {Time-Resolved Chemical Bonding Structure Evolution by Direct-Dynamics Chemical Simulations},
  author = {Mario Piris and Xabier Lopez and Jesus M. Ugalde},
  journal = {J. Phys. Chem. Lett.},
  year = {2024},
  volume = {15},
  pages = {12138-12143},
  doi = {10.1021/acs.jpclett.4c03010},
  url = {https://doi.org/10.1021/acs.jpclett.4c03010},
}
    NOFT Bio-KT NOFT-KT

  11. Alejandro Rivero-Santamaría; Mario Piris

    Time evolution of natural orbitals in ab initio molecular dynamics

    J. Chem. Phys. 2024 , 160 (7) , 071102

    DOI
    BibTeX
    BibTeX
    @article{10-1063-5-0188491,
  title = {Time evolution of natural orbitals in ab initio molecular dynamics},
  author = {Alejandro Rivero-Santamaría and Mario Piris},
  journal = {J. Chem. Phys.},
  year = {2024},
  volume = {160},
  number = {7},
  pages = {071102},
  doi = {10.1063/5.0188491},
  url = {https://doi.org/10.1063/5.0188491},
}
    NOFT NOFT-KT

  12. Lizeth Franco; Iván A. Bonfil-Rivera; Juan Felipe Huan Lew-Yee; Mario Piris; Jorge M. del Campo; Rodrigo A. Vargas-Hernández

    Softmax parameterization of the occupation numbers for natural orbital functionals based on electron pairing approaches

    J. Chem. Phys. 2024 , 160 (24) , 244107

    DOI
    BibTeX
    BibTeX
    @article{10-1063-5-0213719,
  title = {Softmax parameterization of the occupation numbers for natural orbital functionals based on electron pairing approaches},
  author = {Lizeth Franco and Iván A. Bonfil-Rivera and Juan Felipe Huan Lew-Yee and Mario Piris and Jorge M. del Campo and Rodrigo A. Vargas-Hernández},
  journal = {J. Chem. Phys.},
  year = {2024},
  volume = {160},
  number = {24},
  pages = {244107},
  doi = {10.1063/5.0213719},
  url = {https://doi.org/10.1063/5.0213719},
}
    NOFT NOFT-KT

  13. Mario Piris

    Exploring the potential of natural orbital functionals

    Chem. Sci. 2024 , 15 (42) , 17284--17291

    DOI
    BibTeX
    BibTeX
    @article{10-1039-d4sc05810k,
  title = {Exploring the potential of natural orbital functionals},
  author = {Mario Piris},
  journal = {Chem. Sci.},
  year = {2024},
  volume = {15},
  number = {42},
  pages = {17284--17291},
  doi = {10.1039/d4sc05810k},
  url = {https://doi.org/10.1039/d4sc05810k},
}
    NOFT NOFT-KT

  14. Juan Felipe Huan Lew-Yee; Iván Alejandro Bonfil-Rivera; Mario Piris; Jorge M. del Campo

    Excited States by Coupling Piris Natural Orbital Functionals with the Extended Random-Phase Approximation

    J. Chem. Theory Comput. 2024 , 20 , 2140-2151

    DOI
    BibTeX
    BibTeX
    @article{10-1021-acs-jctc-3c01194,
  title = {Excited States by Coupling Piris Natural Orbital Functionals with the Extended Random-Phase Approximation},
  author = {Juan Felipe Huan Lew-Yee and Iván Alejandro Bonfil-Rivera and Mario Piris and Jorge M. del Campo},
  journal = {J. Chem. Theory Comput.},
  year = {2024},
  volume = {20},
  pages = {2140-2151},
  doi = {10.1021/acs.jctc.3c01194},
  url = {https://doi.org/10.1021/acs.jctc.3c01194},
}
    NOFT NOFT-KT

  15. Ion Mitxelena; Mario Piris

    Assessing the global natural orbital functional approximation on model systems with strong correlation

    J. Chem. Phys. 2024 , 160 (20) , 204106

    DOI
    BibTeX
    BibTeX
    @article{10-1063-5-0207325,
  title = {Assessing the global natural orbital functional approximation on model systems with strong correlation},
  author = {Ion Mitxelena and Mario Piris},
  journal = {J. Chem. Phys.},
  year = {2024},
  volume = {160},
  number = {20},
  pages = {204106},
  doi = {10.1063/5.0207325},
  url = {https://doi.org/10.1063/5.0207325},
}
    NOFT NOFT-KT

  16. Luis A. Montero-Cabrera; Ana L. Montero-Alejo; Alan Aspuru-Guzik; José M. García de la Vega; Mario Piris; Lourdes A. Díaz-Fernández; Yoana Pérez-Badell; Alberto Guerra-Barroso; Javier E. Alfonso-Ramos; Javier Rodríguez; María E. Fuentes; Carlos M. de Armas

    Alternative CNDOL Fockians for fast and accurate description of molecular exciton properties

    J. Chem. Phys. 2024 , 160 (21) , 214108

    DOI
    BibTeX
    BibTeX
    @article{10-1063-5-0208809,
  title = {Alternative CNDOL Fockians for fast and accurate description of molecular exciton properties},
  author = {Luis A. Montero-Cabrera and Ana L. Montero-Alejo and Alan Aspuru-Guzik and José M. García de la Vega and Mario Piris and Lourdes A. Díaz-Fernández and Yoana Pérez-Badell and Alberto Guerra-Barroso and Javier E. Alfonso-Ramos and Javier Rodríguez and María E. Fuentes and Carlos M. de Armas},
  journal = {J. Chem. Phys.},
  year = {2024},
  volume = {160},
  number = {21},
  pages = {214108},
  doi = {10.1063/5.0208809},
  url = {https://doi.org/10.1063/5.0208809},
}
    NOFT-KT

  17. Mario Piris

    Advances in approximate natural orbital functionals: From historical perspectives to contemporary developments

    Advances in Quantum Chemistry 2024 , 90 , 15-66

    DOI
    BibTeX
    BibTeX
    @article{10-1016-bs-aiq-2024-04-002,
  title = {Advances in approximate natural orbital functionals: From historical perspectives to contemporary developments},
  author = {Mario Piris},
  journal = {Advances in Quantum Chemistry},
  year = {2024},
  volume = {90},
  pages = {15-66},
  doi = {10.1016/bs.aiq.2024.04.002},
  url = {https://doi.org/10.1016/bs.aiq.2024.04.002},
}
    NOFT NOFT-KT

  18. J. F. H. Lew-Yee; M. Piris; J. M. Campo

    Outstanding improvement in removing the delocalization error by global natural orbital functional

    Journal of Chemical Physics 2023 , 158 (8) , 084110

    DOI
    BibTeX
    BibTeX
    @article{10-1063-5-0137378,
  title = {Outstanding improvement in removing the delocalization error by global natural orbital functional},
  author = {J. F. H. Lew-Yee and M. Piris and J. M. Campo},
  journal = {Journal of Chemical Physics},
  year = {2023},
  volume = {158},
  number = {8},
  pages = {084110},
  doi = {10.1063/5.0137378},
  url = {https://doi.org/10.1063/5.0137378},
}
    NOFT NOFT-KT

  19. Jose M. Mercero; Rafael Grande-Aztatzi; Jesus M. Ugalde; Mario Piris

    Natural orbital functional theory studies of all-metal aromaticity: The Al3 anion

    Adv. Quantum Chem. 2023 , 88 , 229-248

    DOI
    BibTeX
    BibTeX
    @article{10-1016-bs-aiq-2023-02-006,
  title = {Natural orbital functional theory studies of all-metal aromaticity: The Al3 anion},
  author = {Jose M. Mercero and Rafael Grande-Aztatzi and Jesus M. Ugalde and Mario Piris},
  journal = {Adv. Quantum Chem.},
  year = {2023},
  volume = {88},
  pages = {229-248},
  doi = {10.1016/bs.aiq.2023.02.006},
  url = {https://doi.org/10.1016/bs.aiq.2023.02.006},
}
    NOFT MatCat-KT NOFT-KT

  20. Juan Felipe Huan Lew-Yee; Jorge M. del Campo; Mario Piris; J. F. H. Lew-Yee; J. M. Campo; M. Piris

    Electron Correlation in the Iron(II) Porphyrin by Natural Orbital Functional Approximations

    J. Chem. Theory Comput. 2023 , 19 (1) , 211--220

    DOI
    BibTeX
    BibTeX
    @article{10-1021-acs-jctc-2c01093,
  title = {Electron Correlation in the Iron(II) Porphyrin by Natural Orbital Functional Approximations},
  author = {Juan Felipe Huan Lew-Yee and Jorge M. del Campo and Mario Piris and J. F. H. Lew-Yee and J. M. Campo and M. Piris},
  journal = {J. Chem. Theory Comput.},
  year = {2023},
  volume = {19},
  number = {1},
  pages = {211--220},
  doi = {10.1021/acs.jctc.2c01093},
  url = {https://doi.org/10.1021/acs.jctc.2c01093},
}
    NOFT NOFT-KT

  21. I. Mitxelena; M. Piris

    Benchmarking GNOF against FCI in challenging systems in one, two, and three dimensions

    Journal of Chemical Physics 2022 , 156 (21) , 214102

    DOI
    BibTeX
    BibTeX
    @article{10-1063-5-0092611,
  title = {Benchmarking GNOF against FCI in challenging systems in one, two, and three dimensions},
  author = {I. Mitxelena and M. Piris},
  journal = {Journal of Chemical Physics},
  year = {2022},
  volume = {156},
  number = {21},
  pages = {214102},
  doi = {10.1063/5.0092611},
  url = {https://doi.org/10.1063/5.0092611},
}
    NOFT NOFT-KT

  22. R. Quintero-Monsebaiz; L. I. Perea-Ramirez; M. Piris; A. Vela

    Spectroscopic properties of open shell diatomic molecules using Piris natural orbital functionals

    Physical Chemistry Chemical Physics 2021 , 23 (4) , 2953-2963

    DOI
    BibTeX
    BibTeX
    @article{10-1039-d0cp05430e,
  title = {Spectroscopic properties of open shell diatomic molecules using Piris natural orbital functionals},
  author = {R. Quintero-Monsebaiz and L. I. Perea-Ramirez and M. Piris and A. Vela},
  journal = {Physical Chemistry Chemical Physics},
  year = {2021},
  volume = {23},
  number = {4},
  pages = {2953-2963},
  doi = {10.1039/d0cp05430e},
  url = {https://doi.org/10.1039/d0cp05430e},
}
    NOFT NOFT-KT

  23. J. F. H. Lew-Yee; M. Piris; J. M. Campo

    Resolution of the identity approximation applied to PNOF correlation calculations

    Journal of Chemical Physics 2021 , 154 (6)

    DOI
    BibTeX
    BibTeX
    @article{10-1063-5-0036404,
  title = {Resolution of the identity approximation applied to PNOF correlation calculations},
  author = {J. F. H. Lew-Yee and M. Piris and J. M. Campo},
  journal = {Journal of Chemical Physics},
  year = {2021},
  volume = {154},
  number = {6},
  doi = {10.1063/5.0036404},
  url = {https://doi.org/10.1063/5.0036404},
}
    NOFT NOFT-KT

  24. M. Piris

    Global Natural Orbital Functional: Towards the Complete Description of the Electron Correlation

    Physical Review Letters 2021 , 127 (23)

    DOI
    BibTeX
    BibTeX
    @article{10-1103-physrevlett-127-233001,
  title = {Global Natural Orbital Functional: Towards the Complete Description of the Electron Correlation},
  author = {M. Piris},
  journal = {Physical Review Letters},
  year = {2021},
  volume = {127},
  number = {23},
  doi = {10.1103/PhysRevLett.127.233001},
  url = {https://doi.org/10.1103/PhysRevLett.127.233001},
}
    NOFT NOFT-KT

  25. M. Piris; I. Mitxelena

    DoNOF: An open-source implementation of natural-orbital-functional-based methods for quantum chemistry

    Computer Physics Communications 2021 , 259

    DOI
    BibTeX
    BibTeX
    @article{10-1016-j-cpc-2020-107651,
  title = {DoNOF: An open-source implementation of natural-orbital-functional-based methods for quantum chemistry},
  author = {M. Piris and I. Mitxelena},
  journal = {Computer Physics Communications},
  year = {2021},
  volume = {259},
  doi = {10.1016/j.cpc.2020.107651},
  url = {https://doi.org/10.1016/j.cpc.2020.107651},
}
    NOFT NOFT-KT

  26. M. Rodriguez-Mayorga; I. Mitxelena; F. Bruneval; M. Piris

    Coupling Natural Orbital Functional Theory and Many-Body Perturbation Theory by Using Nondynamically Correlated Canonical Orbitals

    Journal of Chemical Theory and Computation 2021 , 17 (12) , 7562-7574

    DOI
    BibTeX
    BibTeX
    @article{10-1021-acs-jctc-1c00858,
  title = {Coupling Natural Orbital Functional Theory and Many-Body Perturbation Theory by Using Nondynamically Correlated Canonical Orbitals},
  author = {M. Rodriguez-Mayorga and I. Mitxelena and F. Bruneval and M. Piris},
  journal = {Journal of Chemical Theory and Computation},
  year = {2021},
  volume = {17},
  number = {12},
  pages = {7562-7574},
  doi = {10.1021/acs.jctc.1c00858},
  url = {https://doi.org/10.1021/acs.jctc.1c00858},
}
    NOFT NOFT-KT

  27. J. M. Mercero; J. M. Ugalde; M. Piris

    Chemical reactivity studies by the natural orbital functional second-order Moller-Plesset (NOF-MP2) method: water dehydrogenation by the scandium cation

    Theoretical Chemistry Accounts 2021 , 140 (6)

    DOI
    BibTeX
    BibTeX
    @article{10-1007-s00214-021-02775-4,
  title = {Chemical reactivity studies by the natural orbital functional second-order Moller-Plesset (NOF-MP2) method: water dehydrogenation by the scandium cation},
  author = {J. M. Mercero and J. M. Ugalde and M. Piris},
  journal = {Theoretical Chemistry Accounts},
  year = {2021},
  volume = {140},
  number = {6},
  doi = {10.1007/s00214-021-02775-4},
  url = {https://doi.org/10.1007/s00214-021-02775-4},
}
    NOFT MatCat-KT NOFT-KT

  28. I. Mitxelena; M. Piris

    Analytic gradients for spin multiplets in natural orbital functional theory

    Journal of Chemical Physics 2020 , 153 (4)

    DOI
    BibTeX
    BibTeX
    @article{10-1063-5-0012897,
  title = {Analytic gradients for spin multiplets in natural orbital functional theory},
  author = {I. Mitxelena and M. Piris},
  journal = {Journal of Chemical Physics},
  year = {2020},
  volume = {153},
  number = {4},
  doi = {10.1063/5.0012897},
  url = {https://doi.org/10.1063/5.0012897},
}
    NOFT NOFT-KT

  29. I. Mitxelena; M. Piris

    An efficient method for strongly correlated electrons in two-dimensions

    Journal of Chemical Physics 2020 , 152 (6)

    DOI
    BibTeX
    BibTeX
    @article{10-1063-1-5140985,
  title = {An efficient method for strongly correlated electrons in two-dimensions},
  author = {I. Mitxelena and M. Piris},
  journal = {Journal of Chemical Physics},
  year = {2020},
  volume = {152},
  number = {6},
  doi = {10.1063/1.5140985},
  url = {https://doi.org/10.1063/1.5140985},
}
    NOFT NOFT-KT

  30. I. Mitxelena; M. Piris

    An efficient method for strongly correlated electrons in one dimension

    Journal of Physics-Condensed Matter 2020 , 32 (17)

    DOI
    BibTeX
    BibTeX
    @article{10-1088-1361-648x-ab6d11,
  title = {An efficient method for strongly correlated electrons in one dimension},
  author = {I. Mitxelena and M. Piris},
  journal = {Journal of Physics-Condensed Matter},
  year = {2020},
  volume = {32},
  number = {17},
  doi = {10.1088/1361-648X/ab6d11},
  url = {https://doi.org/10.1088/1361-648X/ab6d11},
}
    NOFT NOFT-KT

  31. X. Lopez; M. Piris

    Performance of the NOF-MP2 method in hydrogen abstraction reactions

    Theoretical Chemistry Accounts 2019 , 138 (7)

    DOI
    BibTeX
    BibTeX
    @article{10-1007-s00214-019-2475-5,
  title = {Performance of the NOF-MP2 method in hydrogen abstraction reactions},
  author = {X. Lopez and M. Piris},
  journal = {Theoretical Chemistry Accounts},
  year = {2019},
  volume = {138},
  number = {7},
  doi = {10.1007/s00214-019-2475-5},
  url = {https://doi.org/10.1007/s00214-019-2475-5},
}
    NOFT Bio-KT NOFT-KT

  32. R. Quintero-Monsebaiz; I. Mitxelena; M. Rodriguez-Mayorga; A. Vela; M. Piris

    Natural orbital functional for spin-polarized periodic systems

    Journal of Physics-Condensed Matter 2019 , 31 (16)

    DOI
    BibTeX
    BibTeX
    @article{10-1088-1361-648x-ab0170,
  title = {Natural orbital functional for spin-polarized periodic systems},
  author = {R. Quintero-Monsebaiz and I. Mitxelena and M. Rodriguez-Mayorga and A. Vela and M. Piris},
  journal = {Journal of Physics-Condensed Matter},
  year = {2019},
  volume = {31},
  number = {16},
  doi = {10.1088/1361-648X/ab0170},
  url = {https://doi.org/10.1088/1361-648X/ab0170},
}
    NOFT NOFT-KT

  33. M. Piris

    Natural orbital functional for multiplets

    Physical Review A 2019 , 100 (3)

    DOI
    BibTeX
    BibTeX
    @article{10-1103-physreva-100-032508,
  title = {Natural orbital functional for multiplets},
  author = {M. Piris},
  journal = {Physical Review A},
  year = {2019},
  volume = {100},
  number = {3},
  doi = {10.1103/PhysRevA.100.032508},
  url = {https://doi.org/10.1103/PhysRevA.100.032508},
}
    NOFT NOFT-KT

  34. I. Mitxelena; M. Piris; J. M. Ugalde

    Advances in approximate natural orbital functional theory

    Advances in Quantum Chemistry 2019 , 79 , 155-177

    DOI
    BibTeX
    BibTeX
    @inbook{10-1016-bs-aiq-2019-04-001,
  title = {Advances in approximate natural orbital functional theory},
  author = {I. Mitxelena and M. Piris and J. M. Ugalde},
  journal = {Advances in Quantum Chemistry},
  year = {2019},
  volume = {79},
  pages = {155-177},
  doi = {10.1016/bs.aiq.2019.04.001},
  url = {https://doi.org/10.1016/bs.aiq.2019.04.001},
}
    NOFT NOFT-KT

  35. M. Piris

    The electron pairing approach in Natural Orbital Functional Theory

    Theoretical and Quantum Chemistry at the Dawn of the 21st Century 2018 , 593-620 , Apple Academic Press

    DOI
    BibTeX
    BibTeX
    @inbook{piris-2018-electron-pairing-approach-noft,
  title = {The electron pairing approach in Natural Orbital Functional Theory},
  author = {M. Piris},
  booktitle = {Theoretical and Quantum Chemistry at the Dawn of the 21st Century},
  publisher = {Apple Academic Press},
  year = {2018},
  pages = {593-620},
  chapter = {22},
  doi = {10.1201/9781351170963},
  url = {https://doi.org/10.1201/9781351170963},
}
    NOFT-KT

  36. M. Piris

    The role of the N-representability in one-particle functional theories

    Many-body approaches at different scales: a tribute to N. H. March on the occasion of his 90th birthday 2018 , 261-278 , Springer

    DOI
    BibTeX
    BibTeX
    @inbook{piris-2018-role-n-representability,
  title = {The role of the N-representability in one-particle functional theories},
  author = {M. Piris},
  booktitle = {Many-body approaches at different scales: a tribute to N. H. March on the occasion of his 90th birthday},
  publisher = {Springer},
  year = {2018},
  pages = {261-278},
  chapter = {22},
  doi = {10.1007/978-3-319-72374-7},
  url = {https://doi.org/10.1007/978-3-319-72374-7},
}
    NOFT-KT

  37. I. Mitxelena; M. Rodriguez-Mayorga; M. Piris

    Phase dilemma in natural orbital functional theory from the N-representability perspective

    European Physical Journal B 2018 , 91 (6)

    DOI
    BibTeX
    BibTeX
    @article{10-1140-epjb-e2018-90078-8,
  title = {Phase dilemma in natural orbital functional theory from the N-representability perspective},
  author = {I. Mitxelena and M. Rodriguez-Mayorga and M. Piris},
  journal = {European Physical Journal B},
  year = {2018},
  volume = {91},
  number = {6},
  doi = {10.1140/epjb/e2018-90078-8},
  url = {https://doi.org/10.1140/epjb/e2018-90078-8},
}
    NOFT NOFT-KT

  38. I. Mitxelena; M. Piris; M. Rodriguez-Mayorga

    On the performance of natural orbital functional approximations in the Hubbard model (vol 29, 425602, 2017)

    Journal of Physics-Condensed Matter 2018 , 30 (8)

    DOI
    BibTeX
    BibTeX
    @article{10-1088-1361-648x-aaa659,
  title = {On the performance of natural orbital functional approximations in the Hubbard model (vol 29, 425602, 2017)},
  author = {I. Mitxelena and M. Piris and M. Rodriguez-Mayorga},
  journal = {Journal of Physics-Condensed Matter},
  year = {2018},
  volume = {30},
  number = {8},
  doi = {10.1088/1361-648X/aaa659},
  url = {https://doi.org/10.1088/1361-648X/aaa659},
}
    NOFT NOFT-KT

  39. M. Piris

    NOF-MP2: Global method for electron correlation

    Abstracts of Papers of the American Chemical Society 2018 , 255

    BibTeX
    BibTeX
    @article{rn304,
  title = {NOF-MP2: Global method for electron correlation},
  author = {M. Piris},
  journal = {Abstracts of Papers of the American Chemical Society},
  year = {2018},
  volume = {255},
}
    NOFT

  40. M. Piris

    Dynamic electron-correlation energy in the natural-orbital-functional second-order-Moller-Plesset method from the orbital-invariant perturbation theory

    Physical Review A 2018 , 98 (2)

    DOI
    BibTeX
    BibTeX
    @article{10-1103-physreva-98-022504,
  title = {Dynamic electron-correlation energy in the natural-orbital-functional second-order-Moller-Plesset method from the orbital-invariant perturbation theory},
  author = {M. Piris},
  journal = {Physical Review A},
  year = {2018},
  volume = {98},
  number = {2},
  doi = {10.1103/PhysRevA.98.022504},
  url = {https://doi.org/10.1103/PhysRevA.98.022504},
}
    NOFT NOFT-KT

  41. I. Mitxelena; M. Piris

    Analytic second-order energy derivatives in natural orbital functional theory

    Journal of Mathematical Chemistry 2018 , 56 (5) , 1445-1455

    DOI
    BibTeX
    BibTeX
    @article{10-1007-s10910-018-0870-0,
  title = {Analytic second-order energy derivatives in natural orbital functional theory},
  author = {I. Mitxelena and M. Piris},
  journal = {Journal of Mathematical Chemistry},
  year = {2018},
  volume = {56},
  number = {5},
  pages = {1445-1455},
  doi = {10.1007/s10910-018-0870-0},
  url = {https://doi.org/10.1007/s10910-018-0870-0},
}
    NOFT NOFT-KT

  42. I. Mitxelena; M. Piris; M. Rodriguez-Mayorga

    On the performance of natural orbital functional approximations in the Hubbard model

    Journal of Physics-Condensed Matter 2017 , 29 (42)

    DOI
    BibTeX
    BibTeX
    @article{10-1088-1361-648x-aa80ca,
  title = {On the performance of natural orbital functional approximations in the Hubbard model},
  author = {I. Mitxelena and M. Piris and M. Rodriguez-Mayorga},
  journal = {Journal of Physics-Condensed Matter},
  year = {2017},
  volume = {29},
  number = {42},
  doi = {10.1088/1361-648X/aa80ca},
  url = {https://doi.org/10.1088/1361-648X/aa80ca},
}
    NOFT NOFT-KT

  43. M. Piris

    Global Method for Electron Correlation

    Physical Review Letters 2017 , 119 (6)

    DOI
    BibTeX
    BibTeX
    @article{10-1103-physrevlett-119-063002,
  title = {Global Method for Electron Correlation},
  author = {M. Piris},
  journal = {Physical Review Letters},
  year = {2017},
  volume = {119},
  number = {6},
  doi = {10.1103/PhysRevLett.119.063002},
  url = {https://doi.org/10.1103/PhysRevLett.119.063002},
}
    NOFT NOFT-KT

  44. Mauricio Rodriguez-Mayorga; Eloy Ramos-Cordoba; Mireia Via-Nadal; Mario Piris; Eduard Matito

    Comprehensive benchmarking of density matrix functional approximations

    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2017 , 19 (35) , 24029-24041

    DOI
    BibTeX
    BibTeX
    @article{10-1039-c7cp03349d,
  title = {Comprehensive benchmarking of density matrix functional approximations},
  author = {Mauricio Rodriguez-Mayorga and Eloy Ramos-Cordoba and Mireia Via-Nadal and Mario Piris and Eduard Matito},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2017},
  volume = {19},
  number = {35},
  pages = {24029-24041},
  doi = {10.1039/c7cp03349d},
  url = {https://doi.org/10.1039/c7cp03349d},
}
    NOFT QCD-KT NOFT-KT

  45. M. Piris; K. Pernal

    Comment on

    Physical Review A 2017 , 96 (4)

    DOI
    BibTeX
    BibTeX
    @article{10-1103-physreva-96-046501,
  title = {Comment on},
  author = {M. Piris and K. Pernal},
  journal = {Physical Review A},
  year = {2017},
  volume = {96},
  number = {4},
  doi = {10.1103/PhysRevA.96.046501},
  url = {https://doi.org/10.1103/PhysRevA.96.046501},
}
    NOFT NOFT-KT

  46. I. Mitxelena; M. Piris

    Analytic gradients for natural orbital functional theory

    Journal of Chemical Physics 2017 , 146 (1)

    DOI
    BibTeX
    BibTeX
    @article{10-1063-1-4973271,
  title = {Analytic gradients for natural orbital functional theory},
  author = {I. Mitxelena and M. Piris},
  journal = {Journal of Chemical Physics},
  year = {2017},
  volume = {146},
  number = {1},
  doi = {10.1063/1.4973271},
  url = {https://doi.org/10.1063/1.4973271},
}
    NOFT NOFT-KT

  47. A. Deveson; D. Cremer; G. Frenking; M. Piris; S. Shaik

    Why Does C2 Cause so Many Problems?

    ChemViews 2016

    DOI
    BibTeX
    BibTeX
    @article{10-1002-chemv-201600022,
  title = {Why Does C2 Cause so Many Problems?},
  author = {A. Deveson and D. Cremer and G. Frenking and M. Piris and S. Shaik},
  journal = {ChemViews},
  year = {2016},
  doi = {10.1002/chemv.201600022},
  url = {https://doi.org/10.1002/chemv.201600022},
}
    NOFT-KT

  48. M. Piris; X. Lopez; J. M. Ugalde

    The Bond Order of C2 from a Strictly N-Representable Natural Orbital Energy Functional Perspective

    Chemistry-a European Journal 2016 , 22 (12) , 4109-4115

    DOI
    BibTeX
    BibTeX
    @article{10-1002-chem-201504491,
  title = {The Bond Order of C2 from a Strictly N-Representable Natural Orbital Energy Functional Perspective},
  author = {M. Piris and X. Lopez and J. M. Ugalde},
  journal = {Chemistry-a European Journal},
  year = {2016},
  volume = {22},
  number = {12},
  pages = {4109-4115},
  doi = {10.1002/chem.201504491},
  url = {https://doi.org/10.1002/chem.201504491},
}
    NOFT Bio-KT NOFT-KT

  49. L. A. Montero-Cabrera; Y. Perez-Badell; M. Piris; A. L. Montero-Alejo; J. M. G. Vega; A. J. C. Varandas

    Similarity measures between excited singlet and triplet electron densities in linear acenes: an application to singlet fission

    Molecular Physics 2016 , 114 (24) , 3650-3657

    DOI
    BibTeX
    BibTeX
    @article{10-1080-00268976-2016-1255799,
  title = {Similarity measures between excited singlet and triplet electron densities in linear acenes: an application to singlet fission},
  author = {L. A. Montero-Cabrera and Y. Perez-Badell and M. Piris and A. L. Montero-Alejo and J. M. G. Vega and A. J. C. Varandas},
  journal = {Molecular Physics},
  year = {2016},
  volume = {114},
  number = {24},
  pages = {3650-3657},
  doi = {10.1080/00268976.2016.1255799},
  url = {https://doi.org/10.1080/00268976.2016.1255799},
}
    NOFT-KT

  50. M. Piris; N. H. March

    Potential energy curves for P-2 and P-2(+) constructed from a strictly N-representable natural orbital functional

    Physics and Chemistry of Liquids 2016 , 54 (6) , 797-801

    DOI
    BibTeX
    BibTeX
    @article{10-1080-00319104-2016-1166364,
  title = {Potential energy curves for P-2 and P-2(+) constructed from a strictly N-representable natural orbital functional},
  author = {M. Piris and N. H. March},
  journal = {Physics and Chemistry of Liquids},
  year = {2016},
  volume = {54},
  number = {6},
  pages = {797-801},
  doi = {10.1080/00319104.2016.1166364},
  url = {https://doi.org/10.1080/00319104.2016.1166364},
}
    NOFT NOFT-KT

  51. I. Mitxelena; M. Piris

    Molecular electric moments calculated by using natural orbital functional theory

    Journal of Chemical Physics 2016 , 144 (20)

    DOI
    BibTeX
    BibTeX
    @article{10-1063-1-4951685,
  title = {Molecular electric moments calculated by using natural orbital functional theory},
  author = {I. Mitxelena and M. Piris},
  journal = {Journal of Chemical Physics},
  year = {2016},
  volume = {144},
  number = {20},
  doi = {10.1063/1.4951685},
  url = {https://doi.org/10.1063/1.4951685},
}
    NOFT NOFT-KT

  52. M. Piris; N. H. March

    Chemical and ionization potentials: Relation via the Pauli potential and NOF theory

    International Journal of Quantum Chemistry 2016 , 116 (11) , 805-818

    DOI
    BibTeX
    BibTeX
    @article{10-1002-qua-25039,
  title = {Chemical and ionization potentials: Relation via the Pauli potential and NOF theory},
  author = {M. Piris and N. H. March},
  journal = {International Journal of Quantum Chemistry},
  year = {2016},
  volume = {116},
  number = {11},
  pages = {805-818},
  doi = {10.1002/qua.25039},
  url = {https://doi.org/10.1002/qua.25039},
}
    NOFT NOFT-KT

  53. Jerzy Cioslowski; Mario Piris; Eduard Matito

    Robust validation of approximate 1-matrix functionals with few-electron harmonium atoms

    JOURNAL OF CHEMICAL PHYSICS 2015 , 143 (21)

    DOI
    BibTeX
    BibTeX
    @article{10-1063-1-4936583,
  title = {Robust validation of approximate 1-matrix functionals with few-electron harmonium atoms},
  author = {Jerzy Cioslowski and Mario Piris and Eduard Matito},
  journal = {JOURNAL OF CHEMICAL PHYSICS},
  year = {2015},
  volume = {143},
  number = {21},
  doi = {10.1063/1.4936583},
  url = {https://doi.org/10.1063/1.4936583},
}
    NOFT QCD-KT NOFT-KT

  54. X. Lopez; M. Piris

    PNOF5 calculations based on the

    Theoretical Chemistry Accounts 2015 , 134 (12)

    DOI
    BibTeX
    BibTeX
    @article{10-1007-s00214-015-1756-x,
  title = {PNOF5 calculations based on the},
  author = {X. Lopez and M. Piris},
  journal = {Theoretical Chemistry Accounts},
  year = {2015},
  volume = {134},
  number = {12},
  doi = {10.1007/s00214-015-1756-x},
  url = {https://doi.org/10.1007/s00214-015-1756-x},
}
    NOFT Bio-KT NOFT-KT

  55. X. Lopez; M. Piris; F. Ruiperez; J. M. Ugalde

    Performance of PNOF6 for Hydrogen Abstraction Reactions

    Journal of Physical Chemistry A 2015 , 119 (27) , 6981-6988

    DOI
    BibTeX
    BibTeX
    @article{10-1021-acs-jpca-5b01585,
  title = {Performance of PNOF6 for Hydrogen Abstraction Reactions},
  author = {X. Lopez and M. Piris and F. Ruiperez and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {2015},
  volume = {119},
  number = {27},
  pages = {6981-6988},
  doi = {10.1021/acs.jpca.5b01585},
  url = {https://doi.org/10.1021/acs.jpca.5b01585},
}
    NOFT Bio-KT POL-KT NOFT-KT

  56. M. Piris; N. H. March

    Low-Lying Isomers of Free-Space Halogen Clusters with Tetrahedral and Octahedral Symmetry in Relation to Stable Molecules Such as SF6

    Journal of Physical Chemistry A 2015 , 119 (40) , 10190-10194

    DOI
    BibTeX
    BibTeX
    @article{10-1021-acs-jpca-5b02788,
  title = {Low-Lying Isomers of Free-Space Halogen Clusters with Tetrahedral and Octahedral Symmetry in Relation to Stable Molecules Such as SF6},
  author = {M. Piris and N. H. March},
  journal = {Journal of Physical Chemistry A},
  year = {2015},
  volume = {119},
  number = {40},
  pages = {10190-10194},
  doi = {10.1021/acs.jpca.5b02788},
  url = {https://doi.org/10.1021/acs.jpca.5b02788},
}
    NOFT NOFT-KT

  57. M. Piris; N. H. March

    Is the Hartree-Fock prediction that the chemical potential mu of non-relativistic neutral atoms is equal to minus the ionisation potential I sensitive to electron correlation?

    Physics and Chemistry of Liquids 2015 , 53 (6) , 696-705

    DOI
    BibTeX
    BibTeX
    @article{10-1080-00319104-2015-1029478,
  title = {Is the Hartree-Fock prediction that the chemical potential mu of non-relativistic neutral atoms is equal to minus the ionisation potential I sensitive to electron correlation?},
  author = {M. Piris and N. H. March},
  journal = {Physics and Chemistry of Liquids},
  year = {2015},
  volume = {53},
  number = {6},
  pages = {696-705},
  doi = {10.1080/00319104.2015.1029478},
  url = {https://doi.org/10.1080/00319104.2015.1029478},
}
    NOFT NOFT-KT

  58. Eloy Ramos-Cordoba; Xabier Lopez; Mario Piris; Eduard Matito

    H4: A challenging system for natural orbital functional approximations

    JOURNAL OF CHEMICAL PHYSICS 2015 , 143 (16)

    DOI
    BibTeX
    BibTeX
    @article{10-1063-1-4934799,
  title = {H4: A challenging system for natural orbital functional approximations},
  author = {Eloy Ramos-Cordoba and Xabier Lopez and Mario Piris and Eduard Matito},
  journal = {JOURNAL OF CHEMICAL PHYSICS},
  year = {2015},
  volume = {143},
  number = {16},
  doi = {10.1063/1.4934799},
  url = {https://doi.org/10.1063/1.4934799},
}
    NOFT QCD-KT Bio-KT NOFT-KT

  59. M. Piris; J. M. Matxain; X. Lopez; J. M. Ugalde

    The one-electron picture in the Piris Natural Orbital Functional 5 (PNOF5)

    Highlights in Theoretical Chemistry 2014 , 5 , 5-15 , Springer

    BibTeX
    BibTeX
    @inbook{piris-2014-one-electron-picture-pnof5-chapter,
  title = {The one-electron picture in the Piris Natural Orbital Functional 5 (PNOF5)},
  author = {M. Piris and J. M. Matxain and X. Lopez and J. M. Ugalde},
  booktitle = {Highlights in Theoretical Chemistry},
  publisher = {Springer},
  year = {2014},
  volume = {5},
  pages = {5-15},
  url = {http://www.springer.com/la/book/9783642412714},
}
    NOFT-KT

  60. M. Piris; N. H. March

    Weizsacker inhomogeneity kinetic energy term for the inhomogeneous electron liquid characterising some 30 homonuclear diatomic molecules at equilibrium and insight into Teller's theorem in Thomas-Fermi statistical theory

    Physics and Chemistry of Liquids 2014 , 52 (6) , 804-814

    DOI
    BibTeX
    BibTeX
    @article{10-1080-00319104-2014-937865,
  title = {Weizsacker inhomogeneity kinetic energy term for the inhomogeneous electron liquid characterising some 30 homonuclear diatomic molecules at equilibrium and insight into Teller's theorem in Thomas-Fermi statistical theory},
  author = {M. Piris and N. H. March},
  journal = {Physics and Chemistry of Liquids},
  year = {2014},
  volume = {52},
  number = {6},
  pages = {804-814},
  doi = {10.1080/00319104.2014.937865},
  url = {https://doi.org/10.1080/00319104.2014.937865},
}
    NOFT NOFT-KT

  61. Eloy Ramos-Cordoba; Pedro Salvador; Mario Piris; Eduard Matito

    Two new constraints for the cumulant matrix

    JOURNAL OF CHEMICAL PHYSICS 2014 , 141 (23)

    DOI
    BibTeX
    BibTeX
    @article{10-1063-1-4903449,
  title = {Two new constraints for the cumulant matrix},
  author = {Eloy Ramos-Cordoba and Pedro Salvador and Mario Piris and Eduard Matito},
  journal = {JOURNAL OF CHEMICAL PHYSICS},
  year = {2014},
  volume = {141},
  number = {23},
  doi = {10.1063/1.4903449},
  url = {https://doi.org/10.1063/1.4903449},
}
    NOFT QCD-KT NOFT-KT

  62. M. Piris; J. M. Ugalde

    Perspective on Natural Orbital Functional Theory

    International Journal of Quantum Chemistry 2014 , 114 (18) , 1169-1175

    DOI
    BibTeX
    BibTeX
    @article{10-1002-qua-24663,
  title = {Perspective on Natural Orbital Functional Theory},
  author = {M. Piris and J. M. Ugalde},
  journal = {International Journal of Quantum Chemistry},
  year = {2014},
  volume = {114},
  number = {18},
  pages = {1169-1175},
  doi = {10.1002/qua.24663},
  url = {https://doi.org/10.1002/qua.24663},
}
    NOFT NOFT-KT

  63. Eduard Matito; Eloy Ramos-Cordoba; Mario Piris; Pedro Salvador

    New stringent conditions for the cumulant matrix

    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 2014 , 248

    BibTeX
    BibTeX
    @article{wos-000349165104725,
  title = {New stringent conditions for the cumulant matrix},
  author = {Eduard Matito and Eloy Ramos-Cordoba and Mario Piris and Pedro Salvador},
  journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
  year = {2014},
  volume = {248},
}
    NOFT QCD-KT

  64. X. Lopez; M. Piris; M. Nakano; B. Champagne

    Natural orbital functional calculations of molecular polarizabilities and second hyperpolarizabilities. The hydrogen molecule as a test case

    Journal of Physics B-Atomic Molecular and Optical Physics 2014 , 47 (1)

    DOI
    BibTeX
    BibTeX
    @article{10-1088-0953-4075-47-1-015101,
  title = {Natural orbital functional calculations of molecular polarizabilities and second hyperpolarizabilities. The hydrogen molecule as a test case},
  author = {X. Lopez and M. Piris and M. Nakano and B. Champagne},
  journal = {Journal of Physics B-Atomic Molecular and Optical Physics},
  year = {2014},
  volume = {47},
  number = {1},
  doi = {10.1088/0953-4075/47/1/015101},
  url = {https://doi.org/10.1088/0953-4075/47/1/015101},
}
    NOFT Bio-KT NOFT-KT

  65. M. Piris

    Interacting pairs in natural orbital functional theory

    Journal of Chemical Physics 2014 , 141 (4)

    DOI
    BibTeX
    BibTeX
    @article{10-1063-1-4890653,
  title = {Interacting pairs in natural orbital functional theory},
  author = {M. Piris},
  journal = {Journal of Chemical Physics},
  year = {2014},
  volume = {141},
  number = {4},
  doi = {10.1063/1.4890653},
  url = {https://doi.org/10.1063/1.4890653},
}
    NOFT NOFT-KT

  66. M. Piris; F. Ruiperez; J. M. Matxain

    Assessment of the second-order perturbative corrections to PNOF5

    Molecular Physics 2014 , 112 (5-6) , 1-8

    DOI
    BibTeX
    BibTeX
    @article{10-1080-00268976-2013-854933,
  title = {Assessment of the second-order perturbative corrections to PNOF5},
  author = {M. Piris and F. Ruiperez and J. M. Matxain},
  journal = {Molecular Physics},
  year = {2014},
  volume = {112},
  number = {5-6},
  pages = {1-8},
  doi = {10.1080/00268976.2013.854933},
  url = {https://doi.org/10.1080/00268976.2013.854933},
}
    NOFT POL-KT NOFT-KT

  67. M. Piris; J. M. Matxain; X. Lopez; J. M. Ugalde

    The one-electron picture in the Piris natural orbital functional 5 (PNOF5)

    Theoretical Chemistry Accounts 2013 , 132 (2)

    DOI
    BibTeX
    BibTeX
    @article{10-1007-s00214-012-1298-4,
  title = {The one-electron picture in the Piris natural orbital functional 5 (PNOF5)},
  author = {M. Piris and J. M. Matxain and X. Lopez and J. M. Ugalde},
  journal = {Theoretical Chemistry Accounts},
  year = {2013},
  volume = {132},
  number = {2},
  doi = {10.1007/s00214-012-1298-4},
  url = {https://doi.org/10.1007/s00214-012-1298-4},
}
    NOFT Bio-KT POL-KT NOFT-KT

  68. F. Ruiperez; M. Piris; J. M. Ugalde; J. M. Matxain

    The natural orbital functional theory of the bonding in Cr-2, Mo-2 and W-2

    Physical Chemistry Chemical Physics 2013 , 15 (6) , 2055-2062

    DOI
    BibTeX
    BibTeX
    @article{10-1039-c2cp43559d,
  title = {The natural orbital functional theory of the bonding in Cr-2, Mo-2 and W-2},
  author = {F. Ruiperez and M. Piris and J. M. Ugalde and J. M. Matxain},
  journal = {Physical Chemistry Chemical Physics},
  year = {2013},
  volume = {15},
  number = {6},
  pages = {2055-2062},
  doi = {10.1039/c2cp43559d},
  url = {https://doi.org/10.1039/c2cp43559d},
}
    NOFT POL-KT NOFT-KT

  69. M. Piris; J. M. Matxain; X. Lopez

    The intrapair electron correlation in natural orbital functional theory

    Journal of Chemical Physics 2013 , 139 (23)

    DOI
    BibTeX
    BibTeX
    @article{10-1063-1-4844075,
  title = {The intrapair electron correlation in natural orbital functional theory},
  author = {M. Piris and J. M. Matxain and X. Lopez},
  journal = {Journal of Chemical Physics},
  year = {2013},
  volume = {139},
  number = {23},
  doi = {10.1063/1.4844075},
  url = {https://doi.org/10.1063/1.4844075},
}
    NOFT Bio-KT POL-KT NOFT-KT

  70. E. Jimenez-Izal; J. M. Matxain; M. Piris; J. M. Ugalde

    Second-Row Transition- Metal Doping of (ZniSi)

    Computation 2013 , 1 (3) , 31-45

    DOI
    BibTeX
    BibTeX
    @article{10-3390-computation1030031,
  title = {Second-Row Transition- Metal Doping of (ZniSi)},
  author = {E. Jimenez-Izal and J. M. Matxain and M. Piris and J. M. Ugalde},
  journal = {Computation},
  year = {2013},
  volume = {1},
  number = {3},
  pages = {31-45},
  doi = {10.3390/computation1030031},
  url = {https://doi.org/10.3390/computation1030031},
}
    MatCat-NanoSurf MatCat-KT POL-KT NOFT-KT

  71. M. Piris

    Interpair electron correlation by second-order perturbative corrections to PNOF5

    Journal of Chemical Physics 2013 , 139 (6)

    DOI
    BibTeX
    BibTeX
    @article{10-1063-1-4817946,
  title = {Interpair electron correlation by second-order perturbative corrections to PNOF5},
  author = {M. Piris},
  journal = {Journal of Chemical Physics},
  year = {2013},
  volume = {139},
  number = {6},
  doi = {10.1063/1.4817946},
  url = {https://doi.org/10.1063/1.4817946},
}
    NOFT NOFT-KT

  72. J. M. Matxain; F. Ruiperez; M. Piris

    Computational study of Be-2 using Piris natural orbital functionals

    Journal of Molecular Modeling 2013 , 19 (5) , 1967-1972

    DOI
    BibTeX
    BibTeX
    @article{10-1007-s00894-012-1548-3,
  title = {Computational study of Be-2 using Piris natural orbital functionals},
  author = {J. M. Matxain and F. Ruiperez and M. Piris},
  journal = {Journal of Molecular Modeling},
  year = {2013},
  volume = {19},
  number = {5},
  pages = {1967-1972},
  doi = {10.1007/s00894-012-1548-3},
  url = {https://doi.org/10.1007/s00894-012-1548-3},
}
    NOFT POL-KT NOFT-KT

  73. J. M. Matxain; F. Ruiperez; I. Infante; X. Lopez; J. M. Ugalde; G. Merino; M. Piris

    Communication: Chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspective

    Journal of Chemical Physics 2013 , 138 (15)

    DOI
    BibTeX
    BibTeX
    @article{10-1063-1-4802585,
  title = {Communication: Chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspective},
  author = {J. M. Matxain and F. Ruiperez and I. Infante and X. Lopez and J. M. Ugalde and G. Merino and M. Piris},
  journal = {Journal of Chemical Physics},
  year = {2013},
  volume = {138},
  number = {15},
  doi = {10.1063/1.4802585},
  url = {https://doi.org/10.1063/1.4802585},
}
    NOFT Bio-KT POL-KT NOFT-KT

  74. M. Piris

    Bounds on the PNOF5 natural geminal occupation numbers

    Computational and Theoretical Chemistry 2013 , 1003 , 123-126

    DOI
    BibTeX
    BibTeX
    @article{10-1016-j-comptc-2012-07-016,
  title = {Bounds on the PNOF5 natural geminal occupation numbers},
  author = {M. Piris},
  journal = {Computational and Theoretical Chemistry},
  year = {2013},
  volume = {1003},
  pages = {123-126},
  doi = {10.1016/j.comptc.2012.07.016},
  url = {https://doi.org/10.1016/j.comptc.2012.07.016},
}
    NOFT NOFT-KT

  75. M. Piris

    A natural orbital functional based on an explicit approach of the two-electron cumulant

    International Journal of Quantum Chemistry 2013 , 113 (5) , 620-630

    DOI
    BibTeX
    BibTeX
    @article{10-1002-qua-24020,
  title = {A natural orbital functional based on an explicit approach of the two-electron cumulant},
  author = {M. Piris},
  journal = {International Journal of Quantum Chemistry},
  year = {2013},
  volume = {113},
  number = {5},
  pages = {620-630},
  doi = {10.1002/qua.24020},
  url = {https://doi.org/10.1002/qua.24020},
}
    NOFT NOFT-KT

  76. J. M. Matxain; M. Piris; J. Uranga; X. Lopez; G. Merino; J. M. Ugalde

    The Nature of Chemical Bonds from PNOF5 Calculations

    Chemphyschem 2012 , 13 (9) , 2297-2303

    DOI
    BibTeX
    BibTeX
    @article{10-1002-cphc-201200205,
  title = {The Nature of Chemical Bonds from PNOF5 Calculations},
  author = {J. M. Matxain and M. Piris and J. Uranga and X. Lopez and G. Merino and J. M. Ugalde},
  journal = {Chemphyschem},
  year = {2012},
  volume = {13},
  number = {9},
  pages = {2297-2303},
  doi = {10.1002/cphc.201200205},
  url = {https://doi.org/10.1002/cphc.201200205},
}
    NOFT Bio-KT POL-KT NOFT-KT

  77. M. Piris; J. M. Matxain; X. Lopez; J. M. Ugalde

    The extended Koopmans' theorem: Vertical ionization potentials from natural orbital functional theory

    Journal of Chemical Physics 2012 , 136 (17)

    DOI
    BibTeX
    BibTeX
    @article{10-1063-1-4709769,
  title = {The extended Koopmans' theorem: Vertical ionization potentials from natural orbital functional theory},
  author = {M. Piris and J. M. Matxain and X. Lopez and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {2012},
  volume = {136},
  number = {17},
  doi = {10.1063/1.4709769},
  url = {https://doi.org/10.1063/1.4709769},
}
    NOFT Bio-KT POL-KT NOFT-KT

  78. J. M. Matxain; M. Piris; J. M. Mercero; X. Lopez; J. M. Ugalde

    sp(3) Hybrid orbitals and ionization energies of methane from PNOF5

    Chemical Physics Letters 2012 , 531 , 272-274

    DOI
    BibTeX
    BibTeX
    @article{10-1016-j-cplett-2012-02-041,
  title = {sp(3) Hybrid orbitals and ionization energies of methane from PNOF5},
  author = {J. M. Matxain and M. Piris and J. M. Mercero and X. Lopez and J. M. Ugalde},
  journal = {Chemical Physics Letters},
  year = {2012},
  volume = {531},
  pages = {272-274},
  doi = {10.1016/j.cplett.2012.02.041},
  url = {https://doi.org/10.1016/j.cplett.2012.02.041},
}
    NOFT MatCat-KT Bio-KT POL-KT NOFT-KT

  79. E. Jimenez-Izal; J. M. Matxain; M. Piris; J. M. Ugalde

    Self-assembling endohedrally doped CdS nanoclusters: new porous solid phases of CdS

    Physical Chemistry Chemical Physics 2012 , 14 (27) , 9676-9682

    DOI
    BibTeX
    BibTeX
    @article{10-1039-c2cp41273j,
  title = {Self-assembling endohedrally doped CdS nanoclusters: new porous solid phases of CdS},
  author = {E. Jimenez-Izal and J. M. Matxain and M. Piris and J. M. Ugalde},
  journal = {Physical Chemistry Chemical Physics},
  year = {2012},
  volume = {14},
  number = {27},
  pages = {9676-9682},
  doi = {10.1039/c2cp41273j},
  url = {https://doi.org/10.1039/c2cp41273j},
}
    MatCat-NanoSurf MatCat-KT POL-KT NOFT-KT

  80. X. Lopez; F. Ruiperez; M. Piris; J. M. Matxain; E. Matito; J. M. Ugalde

    Performance of PNOF5 Natural Orbital Functional for Radical Formation Reactions: Hydrogen Atom Abstraction and C-C and O-O Homolytic Bond Cleavage in Selected Molecules

    Journal of Chemical Theory and Computation 2012 , 8 (8) , 2646-2652

    DOI
    BibTeX
    BibTeX
    @article{10-1021-ct300414t,
  title = {Performance of PNOF5 Natural Orbital Functional for Radical Formation Reactions: Hydrogen Atom Abstraction and C-C and O-O Homolytic Bond Cleavage in Selected Molecules},
  author = {X. Lopez and F. Ruiperez and M. Piris and J. M. Matxain and E. Matito and J. M. Ugalde},
  journal = {Journal of Chemical Theory and Computation},
  year = {2012},
  volume = {8},
  number = {8},
  pages = {2646-2652},
  doi = {10.1021/ct300414t},
  url = {https://doi.org/10.1021/ct300414t},
}
    NOFT QCD-KT Bio-KT POL-KT NOFT-KT

  81. E. Jimenez-Izal; J. M. Matxain; M. Piris; J. M. Ugalde

    Thermal Stability of Endohedral First-Row Transition-Metal TM@ZniSi Structures

    Journal of Physical Chemistry C 2011 , 115 (16) , 7829-7835

    DOI
    BibTeX
    BibTeX
    @article{10-1021-jp108640w,
  title = {Thermal Stability of Endohedral First-Row Transition-Metal TM@ZniSi Structures},
  author = {E. Jimenez-Izal and J. M. Matxain and M. Piris and J. M. Ugalde},
  journal = {Journal of Physical Chemistry C},
  year = {2011},
  volume = {115},
  number = {16},
  pages = {7829-7835},
  doi = {10.1021/jp108640w},
  url = {https://doi.org/10.1021/jp108640w},
}
    MatCat-NanoSurf MatCat-KT POL-KT NOFT-KT

  82. X. Lopez; M. Piris; J. M. Matxain; F. Ruiperez; J. M. Ugalde

    Natural Orbital Functional Theory and Reactivity Studies of Diradical Rearrangements: Ethylene Torsion as a Case Study

    Chemphyschem 2011 , 12 (9) , 1673-1676

    DOI
    BibTeX
    BibTeX
    @article{10-1002-cphc-201100190,
  title = {Natural Orbital Functional Theory and Reactivity Studies of Diradical Rearrangements: Ethylene Torsion as a Case Study},
  author = {X. Lopez and M. Piris and J. M. Matxain and F. Ruiperez and J. M. Ugalde},
  journal = {Chemphyschem},
  year = {2011},
  volume = {12},
  number = {9},
  pages = {1673-1676},
  doi = {10.1002/cphc.201100190},
  url = {https://doi.org/10.1002/cphc.201100190},
}
    NOFT Bio-KT POL-KT NOFT-KT

  83. J. M. Matxain; M. Piris; F. Ruiperez; X. Lopez; J. M. Ugalde

    Homolytic molecular dissociation in natural orbital functional theory

    Physical Chemistry Chemical Physics 2011 , 13 (45) , 20129-20135

    DOI
    BibTeX
    BibTeX
    @article{10-1039-c1cp21696a,
  title = {Homolytic molecular dissociation in natural orbital functional theory},
  author = {J. M. Matxain and M. Piris and F. Ruiperez and X. Lopez and J. M. Ugalde},
  journal = {Physical Chemistry Chemical Physics},
  year = {2011},
  volume = {13},
  number = {45},
  pages = {20129-20135},
  doi = {10.1039/c1cp21696a},
  url = {https://doi.org/10.1039/c1cp21696a},
}
    NOFT Bio-KT POL-KT NOFT-KT

  84. X. Lopez; F. Ruiperez; M. Piris; J. M. Matxain; J. M. Ugalde

    Diradicals and Diradicaloids in Natural Orbital Functional Theory

    Chemphyschem 2011 , 12 (6) , 1061-1065

    DOI
    BibTeX
    BibTeX
    @article{10-1002-cphc-201100136,
  title = {Diradicals and Diradicaloids in Natural Orbital Functional Theory},
  author = {X. Lopez and F. Ruiperez and M. Piris and J. M. Matxain and J. M. Ugalde},
  journal = {Chemphyschem},
  year = {2011},
  volume = {12},
  number = {6},
  pages = {1061-1065},
  doi = {10.1002/cphc.201100136},
  url = {https://doi.org/10.1002/cphc.201100136},
}
    NOFT Bio-KT POL-KT NOFT-KT

  85. M. Piris; X. Lopez; F. Ruiperez; J. M. Matxain; J. M. Ugalde

    A natural orbital functional for multiconfigurational states

    Journal of Chemical Physics 2011 , 134 (16)

    DOI
    BibTeX
    BibTeX
    @article{10-1063-1-3582792,
  title = {A natural orbital functional for multiconfigurational states},
  author = {M. Piris and X. Lopez and F. Ruiperez and J. M. Matxain and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {2011},
  volume = {134},
  number = {16},
  doi = {10.1063/1.3582792},
  url = {https://doi.org/10.1063/1.3582792},
}
    NOFT Bio-KT POL-KT NOFT-KT

  86. E. Jimenez-Izal; J. M. Matxain; M. Piris; J. M. Ugalde

    Structure and Stability of the Endohedrally Doped (X@CdiSi)(i=4,9,12,15,16)(q=0,+/- 1)

    Journal of Physical Chemistry C 2010 , 114 (6) , 2476-2483

    DOI
    BibTeX
    BibTeX
    @article{10-1021-jp909357c,
  title = {Structure and Stability of the Endohedrally Doped (X@CdiSi)(i=4,9,12,15,16)(q=0,+/- 1)},
  author = {E. Jimenez-Izal and J. M. Matxain and M. Piris and J. M. Ugalde},
  journal = {Journal of Physical Chemistry C},
  year = {2010},
  volume = {114},
  number = {6},
  pages = {2476-2483},
  doi = {10.1021/jp909357c},
  url = {https://doi.org/10.1021/jp909357c},
}
    MatCat-NanoSurf MatCat-KT POL-KT NOFT-KT

  87. X. Lopez; M. Piris; J. M. Matxain; J. M. Ugalde

    Performance of PNOF3 for reactivity studies: X BO and X CN isomerization reactions (X = H, Li) as a case study

    Physical Chemistry Chemical Physics 2010 , 12 (40) , 12931-12934

    DOI
    BibTeX
    BibTeX
    @article{10-1039-c003379k,
  title = {Performance of PNOF3 for reactivity studies: X BO and X CN isomerization reactions (X = H, Li) as a case study},
  author = {X. Lopez and M. Piris and J. M. Matxain and J. M. Ugalde},
  journal = {Physical Chemistry Chemical Physics},
  year = {2010},
  volume = {12},
  number = {40},
  pages = {12931-12934},
  doi = {10.1039/c003379k},
  url = {https://doi.org/10.1039/c003379k},
}
    NOFT Bio-KT POL-KT NOFT-KT

  88. J. M. Matxain; M. Piris; X. Lopez; J. M. Ugalde

    Complete basis set limit extrapolation calculations with PNOF3

    Chemical Physics Letters 2010 , 499 (1-3) , 164-167

    DOI
    BibTeX
    BibTeX
    @article{10-1016-j-cplett-2010-09-004,
  title = {Complete basis set limit extrapolation calculations with PNOF3},
  author = {J. M. Matxain and M. Piris and X. Lopez and J. M. Ugalde},
  journal = {Chemical Physics Letters},
  year = {2010},
  volume = {499},
  number = {1-3},
  pages = {164-167},
  doi = {10.1016/j.cplett.2010.09.004},
  url = {https://doi.org/10.1016/j.cplett.2010.09.004},
}
    NOFT Bio-KT POL-KT NOFT-KT

  89. M. Piris; J. M. Matxain; X. Lopez; J. M. Ugalde

    Communications: Accurate description of atoms and molecules by natural orbital functional theory

    Journal of Chemical Physics 2010 , 132 (3)

    DOI
    BibTeX
    BibTeX
    @article{10-1063-1-3298694,
  title = {Communications: Accurate description of atoms and molecules by natural orbital functional theory},
  author = {M. Piris and J. M. Matxain and X. Lopez and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {2010},
  volume = {132},
  number = {3},
  doi = {10.1063/1.3298694},
  url = {https://doi.org/10.1063/1.3298694},
}
    NOFT Bio-KT POL-KT NOFT-KT

  90. M. Piris; J. M. Matxain; X. Lopez; J. M. Ugalde

    Communication: The role of the positivity N-representability conditions in natural orbital functional theory

    Journal of Chemical Physics 2010 , 133 (11)

    DOI
    BibTeX
    BibTeX
    @article{10-1063-1-3481578,
  title = {Communication: The role of the positivity N-representability conditions in natural orbital functional theory},
  author = {M. Piris and J. M. Matxain and X. Lopez and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {2010},
  volume = {133},
  number = {11},
  doi = {10.1063/1.3481578},
  url = {https://doi.org/10.1063/1.3481578},
}
    NOFT Bio-KT POL-KT NOFT-KT

  91. J. M. Matxain; M. Piris; X. Lopez; J. M. Ugaide

    Thermally Stable Solids Based on Endohedrally Doped ZnS Clusters

    Chemistry-a European Journal 2009 , 15 (20) , 5138-5144

    DOI
    BibTeX
    BibTeX
    @article{10-1002-chem-200802472,
  title = {Thermally Stable Solids Based on Endohedrally Doped ZnS Clusters},
  author = {J. M. Matxain and M. Piris and X. Lopez and J. M. Ugaide},
  journal = {Chemistry-a European Journal},
  year = {2009},
  volume = {15},
  number = {20},
  pages = {5138-5144},
  doi = {10.1002/chem.200802472},
  url = {https://doi.org/10.1002/chem.200802472},
}
    Bio-KT POL-KT NOFT-KT

  92. M. Piris; J. M. Matxain; X. Lopez; J. M. Ugalde

    Spin conserving natural orbital functional theory

    Journal of Chemical Physics 2009 , 131 (2)

    DOI
    BibTeX
    BibTeX
    @article{10-1063-1-3180958,
  title = {Spin conserving natural orbital functional theory},
  author = {M. Piris and J. M. Matxain and X. Lopez and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {2009},
  volume = {131},
  number = {2},
  doi = {10.1063/1.3180958},
  url = {https://doi.org/10.1063/1.3180958},
}
    NOFT Bio-KT POL-KT NOFT-KT

  93. J. M. Mercero; M. Piris; J. M. Matxain; X. Lopez; J. M. Ugalde

    Sandwich Complexes of the Metalloaromatic eta(3)-Al3R3 Ligand

    Journal of the American Chemical Society 2009 , 131 (20) , 6949-+

    DOI
    BibTeX
    BibTeX
    @article{10-1021-ja8095043,
  title = {Sandwich Complexes of the Metalloaromatic eta(3)-Al3R3 Ligand},
  author = {J. M. Mercero and M. Piris and J. M. Matxain and X. Lopez and J. M. Ugalde},
  journal = {Journal of the American Chemical Society},
  year = {2009},
  volume = {131},
  number = {20},
  pages = {6949-+},
  doi = {10.1021/ja8095043},
  url = {https://doi.org/10.1021/ja8095043},
}
    MatCat-NanoSurf MatCat-KT Bio-KT POL-KT NOFT-KT

  94. M. Piris; J. M. Ugalde

    Iterative Diagonalization for Orbital Optimization in Natural Orbital Functional Theory

    Journal of Computational Chemistry 2009 , 30 (13) , 2078-2086

    DOI
    BibTeX
    BibTeX
    @article{10-1002-jcc-21225,
  title = {Iterative Diagonalization for Orbital Optimization in Natural Orbital Functional Theory},
  author = {M. Piris and J. M. Ugalde},
  journal = {Journal of Computational Chemistry},
  year = {2009},
  volume = {30},
  number = {13},
  pages = {2078-2086},
  doi = {10.1002/jcc.21225},
  url = {https://doi.org/10.1002/jcc.21225},
}
    NOFT NOFT-KT

  95. M. Piris; J. M. Matxain; J. M. Ugalde

    Piris natural orbital functional study of the dissociation of the radical helium dimer

    Journal of Chemical Physics 2008 , 129 (1)

    DOI
    BibTeX
    BibTeX
    @article{10-1063-1-2950094,
  title = {Piris natural orbital functional study of the dissociation of the radical helium dimer},
  author = {M. Piris and J. M. Matxain and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {2008},
  volume = {129},
  number = {1},
  doi = {10.1063/1.2950094},
  url = {https://doi.org/10.1063/1.2950094},
}
    NOFT POL-KT NOFT-KT

  96. M. Piris; X. Lopez; J. M. Ugalde

    Natural orbital functional description of van der Waals interactions. A case study of the effect of the basis set for the helium dimer

    International Journal of Quantum Chemistry 2008 , 108 (10) , 1660-1663

    DOI
    BibTeX
    BibTeX
    @article{10-1002-qua-21572,
  title = {Natural orbital functional description of van der Waals interactions. A case study of the effect of the basis set for the helium dimer},
  author = {M. Piris and X. Lopez and J. M. Ugalde},
  journal = {International Journal of Quantum Chemistry},
  year = {2008},
  volume = {108},
  number = {10},
  pages = {1660-1663},
  doi = {10.1002/qua.21572},
  url = {https://doi.org/10.1002/qua.21572},
}
    NOFT Bio-KT NOFT-KT

  97. J. M. Matxain; E. Formoso; J. M. Mercero; M. Piris; X. Lopez; J. M. Ugalde

    Magnetic Endohedral Transition-Metal-Doped Semiconduncting-Nanoclusters

    Chemistry-a European Journal 2008 , 14 (28) , 8547-8554

    DOI
    BibTeX
    BibTeX
    @article{10-1002-chem-200800376,
  title = {Magnetic Endohedral Transition-Metal-Doped Semiconduncting-Nanoclusters},
  author = {J. M. Matxain and E. Formoso and J. M. Mercero and M. Piris and X. Lopez and J. M. Ugalde},
  journal = {Chemistry-a European Journal},
  year = {2008},
  volume = {14},
  number = {28},
  pages = {8547-8554},
  doi = {10.1002/chem.200800376},
  url = {https://doi.org/10.1002/chem.200800376},
}
    MatCat-KT Bio-KT POL-KT NOFT-KT

  98. M. Piris; X. Lopez; J. M. Ugalde

    Electron-pair density relaxation holes

    Journal of Chemical Physics 2008 , 128 (21)

    DOI
    BibTeX
    BibTeX
    @article{10-1063-1-2937456,
  title = {Electron-pair density relaxation holes},
  author = {M. Piris and X. Lopez and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {2008},
  volume = {128},
  number = {21},
  doi = {10.1063/1.2937456},
  url = {https://doi.org/10.1063/1.2937456},
}
    NOFT Bio-KT NOFT-KT

  99. M. Piris; X. Lopez; J. M. Ugalde

    Correlation holes for the helium dimer

    Journal of Chemical Physics 2008 , 128 (13)

    DOI
    BibTeX
    BibTeX
    @article{10-1063-1-2883959,
  title = {Correlation holes for the helium dimer},
  author = {M. Piris and X. Lopez and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {2008},
  volume = {128},
  number = {13},
  doi = {10.1063/1.2883959},
  url = {https://doi.org/10.1063/1.2883959},
}
    NOFT Bio-KT NOFT-KT

  100. P. Leiva; M. Piris

    Description of high-spin restricted open-shell molecules with the Piris natural orbital functional

    International Journal of Quantum Chemistry 2007 , 107 (1) , 1-11

    DOI
    BibTeX
    BibTeX
    @article{10-1002-qua-21058,
  title = {Description of high-spin restricted open-shell molecules with the Piris natural orbital functional},
  author = {P. Leiva and M. Piris},
  journal = {International Journal of Quantum Chemistry},
  year = {2007},
  volume = {107},
  number = {1},
  pages = {1-11},
  doi = {10.1002/qua.21058},
  url = {https://doi.org/10.1002/qua.21058},
}
    NOFT-KT

  101. J. M. Matxain; L. A. Eriksson; J. M. Mercero; X. Lopez; M. Piris; J. M. Ugalde; J. Poater; E. Matito; M. Sola

    New solids based on B12N12 fullerenes

    JOURNAL OF PHYSICAL CHEMISTRY C 2007 , 111 (36) , 13354-13360

    DOI
    BibTeX
    BibTeX
    @article{10-1021-jp073773j,
  title = {New solids based on B12N12 fullerenes},
  author = {J. M. Matxain and L. A. Eriksson and J. M. Mercero and X. Lopez and M. Piris and J. M. Ugalde and J. Poater and E. Matito and M. Sola},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY C},
  year = {2007},
  volume = {111},
  number = {36},
  pages = {13354-13360},
  doi = {10.1021/jp073773j},
  url = {https://doi.org/10.1021/jp073773j},
}
    QCD-KT MatCat-KT Bio-KT POL-KT NOFT-KT

  102. M. Piris

    NATURAL ORBITAL FUNCTIONAL THEORY

    Advances in Chemical Physics 2007 , 134 , 387-427

    DOI
    BibTeX
    BibTeX
    @inbook{rn334,
  title = {NATURAL ORBITAL FUNCTIONAL THEORY},
  author = {M. Piris},
  journal = {Advances in Chemical Physics},
  year = {2007},
  volume = {134},
  pages = {387-427},
  doi = {10.1002/9780470106600.ch14},
  url = {https://doi.org/10.1002/9780470106600.ch14},
}
    NOFT NOFT-KT

  103. J. M. Matxain; M. Piris; E. Formoso; J. M. Mercero; X. Lopez; J. M. Ugalde

    Endohedral stannaspherenes Mn@Sn-12 and its dimer: Ferromagnetic or antiferromagnetic?

    Chemphyschem 2007 , 8 (14) , 2096-2099

    DOI
    BibTeX
    BibTeX
    @article{10-1002-cphc-200700428,
  title = {Endohedral stannaspherenes Mn@Sn-12 and its dimer: Ferromagnetic or antiferromagnetic?},
  author = {J. M. Matxain and M. Piris and E. Formoso and J. M. Mercero and X. Lopez and J. M. Ugalde},
  journal = {Chemphyschem},
  year = {2007},
  volume = {8},
  number = {14},
  pages = {2096-2099},
  doi = {10.1002/cphc.200700428},
  url = {https://doi.org/10.1002/cphc.200700428},
}
    MatCat-KT Bio-KT POL-KT NOFT-KT

  104. J. M. Matxain; L. A. Eriksson; E. Formoso; M. Piris; J. M. Ugalde

    Endohedral (X@ZniSi)(i=)(0,+/-)(4-16) nanoclusters

    Journal of Physical Chemistry C 2007 , 111 (9) , 3560-3565

    DOI
    BibTeX
    BibTeX
    @article{10-1021-jp0668697,
  title = {Endohedral (X@ZniSi)(i=)(0,+/-)(4-16) nanoclusters},
  author = {J. M. Matxain and L. A. Eriksson and E. Formoso and M. Piris and J. M. Ugalde},
  journal = {Journal of Physical Chemistry C},
  year = {2007},
  volume = {111},
  number = {9},
  pages = {3560-3565},
  doi = {10.1021/jp0668697},
  url = {https://doi.org/10.1021/jp0668697},
}
    POL-KT NOFT-KT

  105. M. Piris; X. Lopez; J. M. Ugalde

    Dispersion interactions within the Piris natural orbital functional theory: The helium dimer

    Journal of Chemical Physics 2007 , 126 (21)

    DOI
    BibTeX
    BibTeX
    @article{10-1063-1-2743019,
  title = {Dispersion interactions within the Piris natural orbital functional theory: The helium dimer},
  author = {M. Piris and X. Lopez and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {2007},
  volume = {126},
  number = {21},
  doi = {10.1063/1.2743019},
  url = {https://doi.org/10.1063/1.2743019},
}
    NOFT Bio-KT NOFT-KT

  106. Mario Piris

    A new approach for the two-electron cumulant in natural orbital functional theory

    International Journal of Quantum Chemistry 2006 , 106 (5) , 1093-1104

    DOI
    BibTeX
    BibTeX
    @article{10-1002-qua-20858,
  title = {A new approach for the two-electron cumulant in natural orbital functional theory},
  author = {Mario Piris},
  journal = {International Journal of Quantum Chemistry},
  year = {2006},
  volume = {106},
  number = {5},
  pages = {1093-1104},
  doi = {10.1002/qua.20858},
  url = {https://doi.org/10.1002/qua.20858},
}
    NOFT-KT

  107. Pavel Leiva; Mario Piris

    Calculation of vertical ionization potentials with the Piris natural orbital functional

    Journal of Molecular Structure: THEOCHEM 2006 , 770 (1-3) , 45-49

    DOI
    BibTeX
    BibTeX
    @article{10-1016-j-theochem-2006-05-001,
  title = {Calculation of vertical ionization potentials with the Piris natural orbital functional},
  author = {Pavel Leiva and Mario Piris},
  journal = {Journal of Molecular Structure: THEOCHEM},
  year = {2006},
  volume = {770},
  number = {1-3},
  pages = {45-49},
  doi = {10.1016/j.theochem.2006.05.001},
  url = {https://doi.org/10.1016/j.theochem.2006.05.001},
}
    NOFT-KT

  108. Mario Piris; Peter Otto

    Natural orbital functional for correlation in polymers

    International Journal of Quantum Chemistry 2005 , 102 (1) , 90-97

    DOI
    BibTeX
    BibTeX
    @article{10-1002-qua-20291,
  title = {Natural orbital functional for correlation in polymers},
  author = {Mario Piris and Peter Otto},
  journal = {International Journal of Quantum Chemistry},
  year = {2005},
  volume = {102},
  number = {1},
  pages = {90-97},
  doi = {10.1002/qua.20291},
  url = {https://doi.org/10.1002/qua.20291},
}
    NOFT-KT

  109. Pavel Leiva; Mario Piris

    Natural orbital functional theory: ionization potentials, equilibrium geometries and vibrational frequencies

    Journal of Molecular Structure: THEOCHEM 2005 , 719 (1-3) , 63-67

    DOI
    BibTeX
    BibTeX
    @article{10-1016-j-theochem-2005-01-023,
  title = {Natural orbital functional theory: ionization potentials, equilibrium geometries and vibrational frequencies},
  author = {Pavel Leiva and Mario Piris},
  journal = {Journal of Molecular Structure: THEOCHEM},
  year = {2005},
  volume = {719},
  number = {1-3},
  pages = {63-67},
  doi = {10.1016/j.theochem.2005.01.023},
  url = {https://doi.org/10.1016/j.theochem.2005.01.023},
}
    NOFT-KT

  110. Pavel Leiva; Mario Piris

    A Natural Orbital Functional Study for the Electric Response Properties of Molecules

    Journal of Theoretical and Computational Chemistry 2005 , 4 (4) , 1165-1173

    DOI
    BibTeX
    BibTeX
    @article{10-1142-s0219633605001969,
  title = {A Natural Orbital Functional Study for the Electric Response Properties of Molecules},
  author = {Pavel Leiva and Mario Piris},
  journal = {Journal of Theoretical and Computational Chemistry},
  year = {2005},
  volume = {4},
  number = {4},
  pages = {1165-1173},
  doi = {10.1142/S0219633605001969},
  url = {https://doi.org/10.1142/S0219633605001969},
}
    NOFT-KT

  111. P. Leiva; M. Piris

    Assessment of a new approach for the two-electron cumulant in natural-orbital-functional theory

    The Journal of Chemical Physics 2005 , 123 (21) , 214102

    DOI
    BibTeX
    BibTeX
    @article{10-1063-1-2135289,
  title = {Assessment of a new approach for the two-electron cumulant in natural-orbital-functional theory},
  author = {P. Leiva and M. Piris},
  journal = {The Journal of Chemical Physics},
  year = {2005},
  volume = {123},
  number = {21},
  pages = {214102},
  doi = {10.1063/1.2135289},
  url = {https://doi.org/10.1063/1.2135289},
}
    NOFT-KT

  112. Mario Piris; Alberto Martinez; Peter Otto

    Natural orbital functional approach: Calculation of dielectric properties in molecules

    International Journal of Quantum Chemistry 2004 , 97 (4) , 827-831

    DOI
    BibTeX
    BibTeX
    @article{10-1002-qua-10799,
  title = {Natural orbital functional approach: Calculation of dielectric properties in molecules},
  author = {Mario Piris and Alberto Martinez and Peter Otto},
  journal = {International Journal of Quantum Chemistry},
  year = {2004},
  volume = {97},
  number = {4},
  pages = {827-831},
  doi = {10.1002/qua.10799},
  url = {https://doi.org/10.1002/qua.10799},
}
    NOFT-KT

  113. P. Otto; M. Piris; A. Martinez; J. Ladik

    Dynamic (hyper)polarizability calculations for polymers with linear and cyclic pi-conjugated elementary cells

    Synthetic Metals 2004 , 141 (3) , 277-280

    DOI
    BibTeX
    BibTeX
    @article{10-1016-s0379-6779-03-00417-x,
  title = {Dynamic (hyper)polarizability calculations for polymers with linear and cyclic pi-conjugated elementary cells},
  author = {P. Otto and M. Piris and A. Martinez and J. Ladik},
  journal = {Synthetic Metals},
  year = {2004},
  volume = {141},
  number = {3},
  pages = {277-280},
  doi = {10.1016/S0379-6779(03)00417-X},
  url = {https://doi.org/10.1016/S0379-6779(03)00417-X},
}
    NOFT-KT

  114. M. Piris

    Natural orbital functional theory: Molecules and Polymers

    Recent Research Developments in Quantum Chemistry 2004 , 4 , 43-69 , Transworld Research Network

    BibTeX
    BibTeX
    @inbook{piris-2004-natural-orbital-functional-polymers,
  title = {Natural orbital functional theory: Molecules and Polymers},
  author = {M. Piris},
  booktitle = {Recent Research Developments in Quantum Chemistry},
  publisher = {Transworld Research Network},
  year = {2004},
  volume = {4},
  pages = {43-69},
  url = {http://www.ehu.es/chemistry/theory/mario.piris/files/Recent_Res_Devel_Quantum_Chem.pdf},
}
    NOFT-KT

  115. Mario Piris; Peter Otto

    One-particle density matrix functional for correlation in molecular systems

    International Journal of Quantum Chemistry 2003 , 94 (6) , 317-323

    DOI
    BibTeX
    BibTeX
    @article{10-1002-qua-10707,
  title = {One-particle density matrix functional for correlation in molecular systems},
  author = {Mario Piris and Peter Otto},
  journal = {International Journal of Quantum Chemistry},
  year = {2003},
  volume = {94},
  number = {6},
  pages = {317-323},
  doi = {10.1002/qua.10707},
  url = {https://doi.org/10.1002/qua.10707},
}
    NOFT-KT

  116. M. Piris

    Second Cuantization for Fermions

    Introduction to Advanced Topics in Computational Chemistry 2003 , 29-39 , Havana, Cuba

    BibTeX
    BibTeX
    @inbook{piris-2003-second-quantization-fermions,
  title = {Second Cuantization for Fermions},
  author = {M. Piris},
  booktitle = {Introduction to Advanced Topics in Computational Chemistry},
  publisher = {Havana, Cuba},
  year = {2003},
  pages = {29-39},
  url = {http://www.ehu.es/chemistry/theory/mario.piris/files/second_quantization.pdf},
}
    NOFT-KT

  117. M. Sosa-Albertus; M. Piris

    Conformational analysis of 3,3-disubstituted benzoylthioureas using X-ray diffraction and ab initio calculations

    Journal of Molecular Structure 2001 , 598 (2-3) , 261-265

    DOI
    BibTeX
    BibTeX
    @article{10-1016-s0022-2860-01-00626-3,
  title = {Conformational analysis of 3,3-disubstituted benzoylthioureas using X-ray diffraction and ab initio calculations},
  author = {M. Sosa-Albertus and M. Piris},
  journal = {Journal of Molecular Structure},
  year = {2001},
  volume = {598},
  number = {2-3},
  pages = {261-265},
  doi = {10.1016/S0022-2860(01)00626-3},
  url = {https://doi.org/10.1016/S0022-2860(01)00626-3},
}
    NOFT-KT

  118. Mario Piris; Peter Otto

    The improved Bardeen-Cooper-Schrieffer method in polymers

    The Journal of Chemical Physics 2000 , 112 (18) , 8187-8190

    DOI
    BibTeX
    BibTeX
    @article{10-1063-1-481419,
  title = {The improved Bardeen-Cooper-Schrieffer method in polymers},
  author = {Mario Piris and Peter Otto},
  journal = {The Journal of Chemical Physics},
  year = {2000},
  volume = {112},
  number = {18},
  pages = {8187-8190},
  doi = {10.1063/1.481419},
  url = {https://doi.org/10.1063/1.481419},
}
    NOFT-KT

  119. M. Sosa; M. Piris; G. Burton

    3,3-Dimethylacylthioureas: "S", "-S", "U" or "W" Conformation?

    Molecules 2000 , 5 (3) , 445-446

    DOI
    BibTeX
    BibTeX
    @article{10-3390-50300445,
  title = {3,3-Dimethylacylthioureas: "S", "-S", "U" or "W" Conformation?},
  author = {M. Sosa and M. Piris and G. Burton},
  journal = {Molecules},
  year = {2000},
  volume = {5},
  number = {3},
  pages = {445-446},
  doi = {10.3390/50300445},
  url = {https://doi.org/10.3390/50300445},
}
    NOFT-KT

  120. Mario Piris

    A generalized self-consistent-field procedure in the improved BCS theory

    Journal of Mathematical Chemistry 1999 , 25 (1) , 47-54

    DOI
    BibTeX
    BibTeX
    @article{10-1023-a-1019111828412,
  title = {A generalized self-consistent-field procedure in the improved BCS theory},
  author = {Mario Piris},
  journal = {Journal of Mathematical Chemistry},
  year = {1999},
  volume = {25},
  number = {1},
  pages = {47-54},
  doi = {10.1023/A:1019111828412},
  url = {https://doi.org/10.1023/A:1019111828412},
}
    NOFT-KT

  121. M. Piris

    Física Cuántica

    1999 , Editorial ISCTN, La Habana, Cuba

    BibTeX
    BibTeX
    @book{piris-1999-fisica-cuantica,
  title = {Física Cuántica},
  author = {M. Piris},
  publisher = {Editorial ISCTN, La Habana, Cuba},
  isbn = {959-7136-11-2},
  year = {1999},
  url = {https://www.ehu.eus/chemistry/theory/old/wordpress/wp-content/uploads/fisica_cuantica_Piris.pdf},
}
    NOFT-KT

  122. M. Sosa; M. Piris

    Estudio estructural de aciltioureas 3,3-dimetilsustituidas

    Revista Cubana de Química 1999 , 11 (3) , 51

    BibTeX
    BibTeX
    @article{piris-1999-estudio-aciltioureas,
  title = {Estudio estructural de aciltioureas 3,3-dimetilsustituidas},
  author = {M. Sosa and M. Piris},
  journal = {Revista Cubana de Química},
  year = {1999},
  volume = {11},
  number = {3},
  pages = {51},
  url = {https://www.uo.edu.cu/ojs/index.php/cq/issue/archive?issuesPage=2},
}
    NOFT-KT

  123. Mario Piris

    Analytic gradients in the improved BCS method

    Journal of Mathematical Chemistry 1998 , 23 (3-4) , 399-404

    DOI
    BibTeX
    BibTeX
    @article{10-1023-a-1019141812966,
  title = {Analytic gradients in the improved BCS method},
  author = {Mario Piris},
  journal = {Journal of Mathematical Chemistry},
  year = {1998},
  volume = {23},
  number = {3-4},
  pages = {399-404},
  doi = {10.1023/A:1019141812966},
  url = {https://doi.org/10.1023/A:1019141812966},
}
    NOFT-KT

  124. M. Piris; R. Cruz

    Método de HFB en la correlación molecular

    Revista Cubana de Física 1998 , 15 (1) , 3

    BibTeX
    BibTeX
    @article{piris-1998-hfb-correlation-molecular,
  title = {Método de HFB en la correlación molecular},
  author = {M. Piris and R. Cruz},
  journal = {Revista Cubana de Física},
  year = {1998},
  volume = {15},
  number = {1},
  pages = {3},
  url = {http://www.fisica.uh.cu/biblioteca/revcubfi/1998/Vol.15,%20No.1/index.htm},
}
    NOFT-KT

  125. M. Piris; L. A. Montero; N. Cruz

    The Bardeen-Cooper-Schrieffer approach to electron correlation in the density matrix formalism

    The Journal of Chemical Physics 1997 , 107 (1) , 180-187

    DOI
    BibTeX
    BibTeX
    @article{10-1063-1-474363,
  title = {The Bardeen-Cooper-Schrieffer approach to electron correlation in the density matrix formalism},
  author = {M. Piris and L. A. Montero and N. Cruz},
  journal = {The Journal of Chemical Physics},
  year = {1997},
  volume = {107},
  number = {1},
  pages = {180-187},
  doi = {10.1063/1.474363},
  url = {https://doi.org/10.1063/1.474363},
}
    NOFT-KT

  126. M. Piris; R. Cruz

    A BCS approach to molecular correlation

    International Journal of Quantum Chemistry 1995 , 53 (4) , 353-359

    DOI
    BibTeX
    BibTeX
    @article{10-1002-qua-560530402,
  title = {A BCS approach to molecular correlation},
  author = {M. Piris and R. Cruz},
  journal = {International Journal of Quantum Chemistry},
  year = {1995},
  volume = {53},
  number = {4},
  pages = {353-359},
  doi = {10.1002/qua.560530402},
  url = {https://doi.org/10.1002/qua.560530402},
}
    NOFT-KT

  127. R. Capote; M. Piris; R. Pedrosa

    One and Two Quasiparticle State Densities in the ESM: Combinatorial Approach vs. Exact Results

    Proceedings of the International Conference on Nuclear Data for Science and Technology 1994 , 1 , 490

    BibTeX
    BibTeX
    @inproceedings{capote-1994-quasiparticle-state-densities,
  title = {One and Two Quasiparticle State Densities in the ESM: Combinatorial Approach vs. Exact Results},
  author = {R. Capote and M. Piris and R. Pedrosa},
  booktitle = {Proceedings of the International Conference on Nuclear Data for Science and Technology},
  year = {1994},
  volume = {1},
  pages = {490},
}
    NOFT-KT

  128. R. Capote; E. Herrera; R. Lopez; V. Osorio; M. Piris

    Analysis of experimental data on neutron-induced reactions and development of PCROSS code for the calculation of differential pre-equilibrium emission spectra with modelling of level density function

    1991 , International Atomic Energy Agency , INDC-004

    BibTeX
    BibTeX
    @techreport{capote-1991-pcross-report-004,
  title = {Analysis of experimental data on neutron-induced reactions and development of PCROSS code for the calculation of differential pre-equilibrium emission spectra with modelling of level density function},
  author = {R. Capote and E. Herrera and R. Lopez and V. Osorio and M. Piris},
  institution = {International Atomic Energy Agency},
  year = {1991},
  number = {INDC-004},
}
    NOFT-KT

  129. R. Capote; E. Herrera; R. Lopez; V. Osorio; M. Piris

    Analysis of experimental data on neutron-induced reactions and development of PCROSS code for the calculation of differential pre-equilibrium spectra

    1991 , International Atomic Energy Agency , INDC-247

    BibTeX
    BibTeX
    @techreport{capote-1991-pcross-report-247,
  title = {Analysis of experimental data on neutron-induced reactions and development of PCROSS code for the calculation of differential pre-equilibrium spectra},
  author = {R. Capote and E. Herrera and R. Lopez and V. Osorio and M. Piris},
  institution = {International Atomic Energy Agency},
  year = {1991},
  number = {INDC-247},
}
    NOFT-KT

  130. V. V. Voronov; M. Piris; V. Y. Ponomarev

    Decay of Giant Resonances

    Soviet Journal of Nuclear Physics 1990 , 51 , 49

    BibTeX
    BibTeX
    @article{voronov-1990-decay-giant-resonances,
  title = {Decay of Giant Resonances},
  author = {V. V. Voronov and M. Piris and V. Y. Ponomarev},
  journal = {Soviet Journal of Nuclear Physics},
  year = {1990},
  volume = {51},
  pages = {49},
  url = {https://www.researchgate.net/publication/270566424_Gamma-Decay_of_Giant_Resonances},
}
    NOFT-KT