Publicaciones en colaboración con investigadoras/es de Ikerbasque, Fundación Vasca para la Ciencia (47)

2024

  1. Deciphering the chemical bonding of the trivalent oxygen atom in oxygen doped graphene

    Chemical Science, Vol. 15, Núm. 16, pp. 6151-6159

  2. Unveiling the quantum secrets of triel metal triangles: a tale of stability, aromaticity, and relativistic effects

    Physical Chemistry Chemical Physics, Vol. 26, Núm. 16, pp. 12619-12627

2023

  1. Aufbau principle and singlet-triplet gap in spherical Hooke atoms

    International Journal of Quantum Chemistry, Vol. 123, Núm. 3

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

    Advances in Quantum Chemistry (Academic Press Inc.), pp. 229-248

2022

  1. A Chirality-Based Quantum Leap

    ACS Nano, Vol. 16, Núm. 4, pp. 4989-5035

2021

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

    Theoretical Chemistry Accounts, Vol. 140, Núm. 6

2020

  1. An Ideal Spin Filter: Long-Range, High-Spin Selectivity in Chiral Helicoidal 3-Dimensional Metal Organic Frameworks

    Nano Letters, Vol. 20, Núm. 12, pp. 8476-8482

  2. Field-Mediated Chirality Information Transfer in Molecule-Nanoparticle Hybrids

    Journal of Physical Chemistry C, Vol. 124, Núm. 2, pp. 1560-1565

2019

  1. Advances in approximate natural orbital functional theory

    Advances in Quantum Chemistry (Academic Press Inc.), pp. 155-177

  2. Tetravalent Oxygen and Sulphur Centres Mediated by Carborane Superacid: Theoretical Analysis

    ChemPhysChem, Vol. 20, Núm. 19, pp. 2443-2450

  3. The Coulomb Hole of the Ne Atom

    ChemistryOpen, Vol. 8, Núm. 4, pp. 411-417

2018

  1. Chirality-Induced Electron Spin Polarization and Enantiospecific Response in Solid-State Cross-Polarization Nuclear Magnetic Resonance

    ACS Nano, Vol. 12, Núm. 11, pp. 11426-11433

  2. Electron-Pair Distribution in Chemical Bond Formation

    Journal of Physical Chemistry A, Vol. 122, Núm. 7, pp. 1916-1923

2017

  1. Photosensitization mechanism of Cu(II) porphyrins

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 31, pp. 20533-20540

  2. The aromaticity of dicupra[10]annulenes

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 14, pp. 9669-9675

2016

  1. Comparison of Hydrogen and Gold Bonding in [XHX]−, [XAuX]−, and Isoelectronic [NgHNg]+, [NgAuNg]+(X=Halogen, Ng=Noble Gas)

    Chemistry - A European Journal, Vol. 22, Núm. 32, pp. 11317-11328

  2. Exact exchange–correlation functional for the infinitely stretched hydrogen molecule

    Theoretical Chemistry Accounts, Vol. 135, Núm. 9

  3. Plasmonic Resonances in the Al13- Cluster: Quantification and Origin of Exciton Collectivity

    Journal of Physical Chemistry C, Vol. 120, Núm. 23, pp. 12742-12750

  4. Structural and optical properties of the naked and passivated Al5Au5 bimetallic nanoclusters

    Journal of Chemical Physics, Vol. 144, Núm. 11

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

    Chemistry - A European Journal, Vol. 22, Núm. 12, pp. 4109-4115