Publications in collaboration with researchers from 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