Xabier López Pestaña-rekin lankidetzan egindako argitalpenak (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