Publicaciones en colaboración con investigadores/as de Instituto de Química Médica (43)

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

  2. Synthesis, Structure and Anion Sensing Properties of a Dicationic Bis(imidazolium)-Based Cyclophane

    ChemistrySelect, Vol. 3, Núm. 13, pp. 3855-3859

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. Co-conformational Exchange Triggered by Molecular Recognition in a Di(acylamino)pyridine-Based Molecular Shuttle Containing Two Pyridine Rings at the Macrocycle

    ChemPhysChem, pp. 1920-1926

  4. Comparative Study of Charge-Assisted Hydrogen- and Halogen-Bonding Capabilities in Solution of Two-Armed Imidazolium Receptors toward Oxoanions

    Journal of Organic Chemistry, Vol. 81, Núm. 17, pp. 7448-7458

  5. Cooperativity in Tetrel Bonds

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

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

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

  7. Host-Guest Chemistry: Oxoanion Recognition Based on Combined Charge-Assisted C-H or Halogen-Bonding Interactions and Anion⋯Anion Interactions Mediated by Hydrogen Bonds

    Chemistry - A European Journal, Vol. 22, Núm. 22, pp. 7533-7544

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

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

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

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

  10. 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