Publicaciones en las que colabora con Xabier López Pestaña (94)

2023

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

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

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

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

2019

  1. Methane activation by alternant [N2O2][rad] + and [N2S2][rad] + cluster radical cations

    International Journal of Mass Spectrometry, Vol. 438, pp. 72-77

  2. The Coulomb Hole of the Ne Atom

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

2018

  1. Electron-Pair Distribution in Chemical Bond Formation

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

2017

  1. Elucidating the 3D structures of Al(III)-Aβ complexes: A template free strategy based on the pre-organization hypothesis

    Chemical Science, Vol. 8, Núm. 7, pp. 5041-5049

  2. Photosensitization mechanism of Cu(II) porphyrins

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

2016

  1. Cholesterol-Ceramide Interactions in Phospholipid and Sphingolipid Bilayers As Observed by Positron Annihilation Lifetime Spectroscopy and Molecular Dynamics Simulations

    Langmuir, Vol. 32, Núm. 21, pp. 5434-5444

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

    Theoretical Chemistry Accounts, Vol. 135, Núm. 9

  3. Phosphorylation promotes Al(iii) binding to proteins: GEGEGSGG as a case study

    Physical Chemistry Chemical Physics, Vol. 18, Núm. 10, pp. 7197-7207

  4. 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

  5. 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. Ceramide increases free volume voids in DPPC membranes

    RSC Advances, Vol. 5, Núm. 55, pp. 44282-44290

  2. Performance of PNOF6 for Hydrogen Abstraction Reactions

    Journal of Physical Chemistry A, Vol. 119, Núm. 27, pp. 6981-6988

  3. 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

  2. Aluminum interaction with glutamate and α-ketoglutarate: A computational study

    Journal of Physical Chemistry B, Vol. 118, Núm. 24, pp. 6680-6686

  3. Mapping the affinity of aluminum(iii) for biophosphates: Interaction mode and binding affinity in 1: 1 complexes

    Physical Chemistry Chemical Physics, Vol. 16, Núm. 37, pp. 20107-20119

2013

  1. A DFT/TDDFT study on the optoelectronic properties of the amine-capped magic (CdSe)13 nanocluster

    Physical Chemistry Chemical Physics, Vol. 15, Núm. 26, pp. 10996-11005

  2. Communication: Chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspective

    Journal of Chemical Physics, Vol. 138, Núm. 15