Publicaciones en colaboración con investigadoras/es de Donostia International Physics Center (12)

2024

  1. 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. Few electron systems confined in Gaussian potential wells and connection to Hooke atoms

    International Journal of Quantum Chemistry, Vol. 123, Núm. 5

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

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

  3. Rigidified Bis(sulfonyl)ethylenes as Effective Michael Acceptors for Asymmetric Catalysis: Application to the Enantioselective Synthesis of Quaternary Hydantoins

    Journal of Organic Chemistry, Vol. 88, Núm. 2, pp. 972-987

  4. Rules governing metal coordination in Aβ-Zn(ii) complex models from quantum mechanical calculations

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 40, pp. 27618-27627

2022

  1. Building machine learning assisted phase diagrams: Three chemically relevant examples

    AIP Advances, Vol. 12, Núm. 7

  2. Electron delocalization in clusters

    Atomic Clusters with Unusual Structure, Bonding and Reactivity: Theoretical Approaches, Computational Assessment and Applications (Elsevier), pp. 19-39

2021

  1. Doping Platinum with Germanium: An Effective Way to Mitigate the CO Poisoning

    ChemPhysChem, Vol. 22, Núm. 15, pp. 1603-1610

2012

  1. Sp 3 Hybrid orbitals and ionization energies of methane from PNOF5

    Chemical Physics Letters, Vol. 531, pp. 272-274

2010

  1. Aromaticity in All-Metal Rings

    Atoms, Molecules, and Clusters Structure, Reactivity, and Dynamics: Aromaticity and Metal Clusters (CRC Press), pp. 323-337

2007

  1. A theoretical study of the principles regulating the specificity for Al(III) against Mg(II) in protein cavities

    Journal of Inorganic Biochemistry, Vol. 101, Núm. 9 SPEC. ISS., pp. 1192-1200

  2. New solids based on B12N12 fullerenes

    Journal of Physical Chemistry C, Vol. 111, Núm. 36, pp. 13354-13360