Marta
Marin Luna
Profesores Titulares de Universidad
Instituto de Química Médica
Madrid, EspañaPublications in collaboration with researchers from Instituto de Química Médica (22)
2021
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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
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Alkylammonium Cation Affinities of Nitrogenated Organobases: The Roles of Hydrogen Bonding and Proton Transfer
ChemPlusChem, Vol. 86, Núm. 8, pp. 1097-1105
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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
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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
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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
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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
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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
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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
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A theoretical study of the HnF4−nSi:N-base (n = 1–4) tetrel-bonded complexes
Theoretical Chemistry Accounts, Vol. 136, Núm. 4
2016
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A computational study on [(PH2X)2]·+ homodimers involving intermolecular two-center three-electron bonds
Structural Chemistry, Vol. 27, Núm. 3, pp. 753-762
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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
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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
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Cooperativity in Tetrel Bonds
Journal of Physical Chemistry A, Vol. 120, Núm. 4, pp. 648-656
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Fullerene and corannulene derivatives acting as insulators of Cl- and BeH2
Physical Chemistry Chemical Physics, Vol. 18, Núm. 8, pp. 6059-6068
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Interaction of beryllium derivatives with N-methylated DNA bases: 9-methylguanine and 1-methylcytosine
Tetrahedron, Vol. 72, Núm. 16, pp. 1978-1983
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The effect of cytosine methylation on its halogen-bonding properties
Computational and Theoretical Chemistry, Vol. 1076, pp. 101-108
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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
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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
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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
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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