Publicaciones en colaboración con investigadoras/es de Ikerbasque, Fundación Vasca para la Ciencia (20)

2024

  1. Theoretical Insights into Bifurcated Intramolecular Dihydrogen Bonds

    ChemPhysChem, Vol. 25, Núm. 4

2023

  1. C-H⋯C hydrogen bond and alkali metal C⋯Z⋯C (Z = Li, Na, K) analogues - N-heterocyclic carbenes in coordination spheres of protons and alkali metal cations: crystal structures and theoretical analysis

    CrystEngComm, Vol. 25, Núm. 32, pp. 4550-4561

  2. Double Centrosymmetric Si···π Tetrel Bonds as New Synthons-Evidence from Crystal Structures and DFT Calculations

    Journal of Physical Chemistry A, Vol. 127, Núm. 47, pp. 9995-10007

  3. Ga···C Triel Bonds—Why They Are Not Strong Enough to Change Trigonal Configuration into Tetrahedral One: DFT Calculations on Dimers That Occur in Crystal Structures

    International Journal of Molecular Sciences, Vol. 24, Núm. 15

  4. Halogen Bonds between Diiodotetrafluorobenzenes and Halide Anions: Theoretical Analysis

    Crystal Growth and Design, Vol. 23, Núm. 1, pp. 489-500

2022

  1. Enhancing Effects of the Cyano Group on the C-X∙∙∙N Hydrogen or Halogen Bond in Complexes of X-Cyanomethanes with Trimethyl Amine: CH3−n(CN)nX∙∙∙NMe3, (n = 0–3; X = H, Cl, Br, I)

    International Journal of Molecular Sciences, Vol. 23, Núm. 19

  2. Proton and Lithium Cations Linked to π-Electron and σ-Electron Systems: Are Such Interactions beyond or within the Definition of Hydrogen/Lithium Bond?

    ChemPhysChem, Vol. 23, Núm. 20

  3. Sandwich, Triple-Decker and Other Sandwich-like Complexes of Cyclopentadienyl Anions with Lithium or Sodium Cations

    Molecules, Vol. 27, Núm. 19

  4. σ-Hole Bonds and the VSEPR Model—From the Tetrahedral Structure to the Trigonal Bipyramid

    Sci, Vol. 4, Núm. 2

  5. ∏-Hole Tetrel Bonds—Lewis Acid Properties of Metallylenes

    Crystals, Vol. 12, Núm. 1

2019

  1. Tetravalent Oxygen and Sulphur Centres Mediated by Carborane Superacid: Theoretical Analysis

    ChemPhysChem, Vol. 20, Núm. 19, pp. 2443-2450

2018

  1. Aluminum's preferential binding site in proteins: sidechain of amino acids versus backbone interactions

    Journal of Inorganic Biochemistry, Vol. 181, pp. 111-116

2017

  1. π⋅⋅⋅H+⋅⋅⋅π Hydrogen Bonds and Their Lithium and Gold Analogues: MP2 and CASPT2 Calculations

    ChemPhysChem, Vol. 18, Núm. 17, pp. 2409-2417

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. Dihydrogen bond interactions as a result of H2 cleavage at Cu, Ag and Au centres

    Physical Chemistry Chemical Physics, Vol. 18, Núm. 18, pp. 12810-12818

  3. Structural and optical properties of the naked and passivated Al5Au5 bimetallic nanoclusters

    Journal of Chemical Physics, Vol. 144, Núm. 11

2015

  1. Aluminum and its effect in the equilibrium between folded/unfolded conformation of NADH

    Journal of Inorganic Biochemistry, Vol. 152, pp. 139-146

2010

  1. Ab initio calculations on C6H6⋯(HF) n clusters - X-H⋯π hydrogen bond

    Canadian Journal of Chemistry, Vol. 88, Núm. 8, pp. 769-778

  2. Bond paths show preferable interactions: Ab initio and QTAIM studies on the X-H⋯π hydrogen bond

    Journal of Physical Chemistry A, Vol. 114, Núm. 26, pp. 7223-7229

  3. High-level ab initio calculations on low barrier hydrogen bonds and proton bound homodimers

    Chemical Physics Letters, Vol. 493, Núm. 1-3, pp. 37-44