Publications by the researcher in collaboration with José María Mercero Larraza (24)

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. 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

2016

  1. The electron-pair density distribution of the 1,3πu excited states of H2

    Canadian Journal of Chemistry, Vol. 94, Núm. 12, pp. 998-1001

2015

  1. The Electronic Structure of the Al3- Anion: Is it Aromatic?

    Chemistry - A European Journal, Vol. 21, Núm. 27, pp. 9610-9614

2014

  1. Aluminium in biological environments: A computational approach

    Computational and Structural Biotechnology Journal

2012

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

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

2009

  1. Sandwich complexes of the metalloaromatic η3-AI 3R3 ligand

    Journal of the American Chemical Society, Vol. 131, Núm. 20, pp. 6949-6951

2008

  1. Magnetic endohedral transition-metal-doped semiconduncting-nanoclusters

    Chemistry - A European Journal, Vol. 14, Núm. 28, pp. 8547-8554

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. Endohedral stannaspherenes Mn@Sn12 and its dimer: Ferromagnetic or antiferromagnetic?

    ChemPhysChem, Vol. 8, Núm. 14, pp. 2096-2099

  3. New solids based on B12N12 fullerenes

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

  4. Protein side chains facilitate Mg/Al exchange in model protein binding sites

    ChemPhysChem, Vol. 8, Núm. 14, pp. 2119-2124

2006

  1. A study of the coordination shell of aluminum(III) and magnesium(II) in model protein environments: Thermodynamics of the complex formation and metal exchange reactions

    Journal of Inorganic Biochemistry, Vol. 100, Núm. 3, pp. 374-384

  2. On the affinity regulation of the metal-ion-dependent adhesion sites in integrins

    Journal of the American Chemical Society, Vol. 128, Núm. 11, pp. 3554-3563

  3. Reaction mechanism of the acidic hydrolysis of highly twisted amides: Rate acceleration caused by the twist of the amide bond

    Journal of Physical Chemistry B, Vol. 110, Núm. 30, pp. 15000-15011

2005

  1. Theoretical methods that help understanding the structure and reactivity of gas phase ions

    International Journal of Mass Spectrometry, Vol. 240, Núm. 1, pp. 37-99

  2. Water-promoted hydrolysis of a highly twisted amide: Rate acceleration caused by the twist of the amide bond

    Journal of the American Chemical Society, Vol. 127, Núm. 12, pp. 4445-4453

2003

  1. A theoretical evaluation of the pKa for twisted amides using density functional theory and dielectric continuum methods

    Journal of Physical Chemistry A, Vol. 107, Núm. 31, pp. 6099-6107

  2. Electron correlation: Quantum chemistry's holy grail

    METAL-LIGAND INTERACTIONS: MOLECULAR, NANO-, MICRO-, AND MACRO-SYSTEMS IN COMPLEX ENVIRONMENTS