Publicaciones en las que colabora con José Elguero Bertolini (21)

2021

  1. A structural analysis of 2,5-diaryl-4H-2,4-dihydro-3H-1,2,4-triazol-3-ones: NMR in the solid state, X-ray crystallography, and GIPAW calculations

    Magnetic Resonance in Chemistry, Vol. 59, Núm. 4, pp. 423-438

  2. Alkylammonium Cation Affinities of Nitrogenated Organobases: The Roles of Hydrogen Bonding and Proton Transfer

    ChemPlusChem, Vol. 86, Núm. 8, pp. 1097-1105

  3. Conformational analysis of 2,5-diaryl-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-ones: Multinuclear NMR and DFT calculations

    Journal of Heterocyclic Chemistry, Vol. 58, Núm. 5, pp. 1130-1140

2020

  1. A GIPAW versus GIAO-ZORA-SO study of 13C and 15N CPMAS NMR chemical shifts of aromatic and heterocyclic bromo derivatives

    Solid State Nuclear Magnetic Resonance, Vol. 108

  2. A theoretical and spectroscopic (NMR and IR) study of indirubin in solution and in the solid state

    Journal of Physical Organic Chemistry, Vol. 33, Núm. 4

  3. Theoretical and spectroscopic characterization of API-related azoles in solution and in solid state

    Current Pharmaceutical Design, Vol. 26, Núm. 38, pp. 4847-4857

2019

  1. A theoretical NMR study of polymorphism in crystal structures of azoles and benzazoles

    Magnetic Resonance in Chemistry, Vol. 57, Núm. 6, pp. 275-284

2018

  1. A theoretical NMR study of selected benzazoles: Comparison of GIPAW and GIAO-PCM (DMSO) calculations

    Magnetic Resonance in Chemistry, Vol. 56, Núm. 3, pp. 164-171

2017

  1. A theoretical study of the HnF4−nSi:N-base (n = 1–4) tetrel-bonded complexes

    Theoretical Chemistry Accounts, Vol. 136, Núm. 4

2016

  1. A computational study on [(PH2X)2]·+ homodimers involving intermolecular two-center three-electron bonds

    Structural Chemistry, Vol. 27, Núm. 3, pp. 753-762

  2. A theoretical and experimental NMR study of BODIPY 493/503: difluoro{2-[1-(3,5-dimethyl-2H-pyrrol-2-ylidene-N)ethyl]-3,5-dimethyl-1H-pyrrolato-N}boron

    Magnetic Resonance in Chemistry

  3. Cooperativity in Tetrel Bonds

    Journal of Physical Chemistry A, Vol. 120, Núm. 4, pp. 648-656

  4. Fullerene and corannulene derivatives acting as insulators of Cl- and BeH2

    Physical Chemistry Chemical Physics, Vol. 18, Núm. 8, pp. 6059-6068

  5. Interaction of beryllium derivatives with N-methylated DNA bases: 9-methylguanine and 1-methylcytosine

    Tetrahedron, Vol. 72, Núm. 16, pp. 1978-1983

  6. The effect of cytosine methylation on its halogen-bonding properties

    Computational and Theoretical Chemistry, Vol. 1076, pp. 101-108

  7. The structure of β-diketones related to curcumin determined by X-ray crystallography, NMR (solution and solid state) and theoretical calculations

    Structural Chemistry, Vol. 27, Núm. 2, pp. 705-730

2015

  1. A theoretical study of the gas phase (proton affinity) and aqueous (pKa) basicity of a series of 150 pyrazoles

    New Journal of Chemistry, Vol. 39, Núm. 4, pp. 2861-2871

  2. Interplay between beryllium bonds and anion-π interactions in BeR2:C6X6:Y. Complexes (R = H, F and Cl, X = H and F, and y = Cl and Br)

    Molecules, Vol. 20, Núm. 6, pp. 9961-9976

  3. Simultaneous Aromatic-Beryllium Bonds and Aromatic-Anion Interactions: Naphthalene and Pyrene as Models of Fullerenes, Carbon Single-Walled Nanotubes, and Graphene

    ChemPhysChem, Vol. 16, Núm. 12, pp. 2680-2686

  4. The influence of halogen bonds on tautomerism: The case of 3-mercapto-1,2-azoles (pyrazoles, isoxazoles, isothiazoles)

    Structural Chemistry, Vol. 26, Núm. 3, pp. 639-645