Mostrando resultados 1 a 20 de 23
Siguiente >
| Derechos | Preview | Fecha Public. | Título | Autor(es) | Tipo |
| closedAccess |  | 2016 | A computational study on [(PH2X)2]·+ homodimers involving intermolecular two-center three-electron bonds | Marín-Luna, Marta CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | artículo |
| closedAccess |  | 2020 | A GIPAW versus GIAO-ZORA-SO study of 13C and 15N CPMAS NMR chemical shifts of aromatic and heterocyclic bromo derivatives | Marín-Luna, Marta CSIC ORCID; Claramunt, Rosa M.; López, Concepción; Pérez-Torralba, Marta; Sanz, Dionisia CSIC; Reviriego, Felipe CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | artículo |
| openAccess |  | 2021 | A structural analysis of 2,5-di aryl-4H-2,4-dihydro-3 H- 1,2,4-triazol-3-ones: NMR in the solid state, X-ray crystallography, and GIPAW calculations | Marín-Luna, Marta CSIC ORCID; Sánchez-Andrada, Pilar; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID; Torralba, M. Carmen; Delgado-Martínez, Patricia; Santa María, Dolores; Claramunt, Rosa M. | artículo |
| openAccess |  | 2021 | 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 | Marín-Luna, Marta CSIC ORCID; Sánchez-Andrada, Pilar; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID; Torralba, M. Carmen; Delgado-Martínez, Patricia; Santa María, Dolores; Claramunt, Rosa M. | artículo |
| closedAccess |  | 2016 | 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 | Jimeno, M. Luisa CSIC ORCID; Benito, Maria Teresa CSIC ORCID; Doyagüez, Elisa G. CSIC; Claramunt, Rosa M.; Sanz, Dionisia CSIC; Marín-Luna, Marta CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | artículo |
| closedAccess |  | 2020 | A theoretical and spectroscopic (NMR and IR) study of indirubin in solution and in the solid state | Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID; Dardonville, Christophe CSIC ORCID ; Reviriego, Felipe CSIC ORCID; Santa María, D.; Claramunt, Rosa M.; Marín-Luna, Marta CSIC ORCID | artículo |
| closedAccess |  | 2019 | A theoretical NMR study of polymorphism in crystal structures of azoles and benzazoles | Marín-Luna, Marta CSIC ORCID; Claramunt, Rosa M.; Nieto, Carla I.; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID; Reviriego, Felipe CSIC ORCID | artículo |
| closedAccess |  | 2018 | A theoretical NMR study of selected benzazoles: Comparison of GIPAW and GIAO-PCM (DMSO) calculations | Marín-Luna, Marta CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | artículo |
| closedAccess |  | 2015 | A theoretical study of the gas phase (proton affinity) and aqueous (pKa) basicity of a series of 150 pyrazoles | Marín-Luna, Marta CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | artículo |
| closedAccess |  | 2017 | A theoretical study of the HnF4−nSi:N-base (n = 1–4) tetrel-bonded complexes | Marín-Luna, Marta CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | artículo |
| openAccess |  | 12-jul-2021 | Alkylammonium Cation Affinities of Nitrogenated Organobases: The Roles of Hydrogen Bonding and Proton Transfer | Sanchez-Andrada, Pilar; Vidal-Vidal, Angel; Prieto, Tania; Elguero, José CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Marín-Luna, Marta CSIC ORCID | artículo |
| closedAccess |  | 2021 | Conformational analysis of 2,5-diaryl-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-ones: Multinuclear NMR and DFT calculations | Sánchez-Andrada, Pilar; Marín-Luna, Marta CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID; Percho, Gema; Santa María, Dolores; Claramunt, Rosa M. | artículo |
| closedAccess |  | 2016 | Cooperativity in Tetrel Bonds | Marín-Luna, Marta CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | artículo |
| closedAccess |  | 2016 | Fullerene and corannulene derivatives acting as insulators of Cl- and BeH2 | Marín-Luna, Marta CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID; Mó, Otilia CSIC ORCID; Yáñez, Manuel | artículo |
| closedAccess |  | 2016 | Interaction of beryllium derivatives with N-methylated DNA bases: 9-methylguanine and 1-methylcytosine | Marín-Luna, Marta CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | artículo |
| openAccess |  | 2015 | Interplay between beryllium bonds and anion-π interactions in BeR<inf>2</inf>:C<inf>6</inf>X<inf>6</inf>:Y. Complexes (R = H, F and Cl, X = H and F, and y = Cl and Br) | Marín-Luna, Marta CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID; Mó, Otilia CSIC ORCID; Yáñez, Manuel | artículo |
| closedAccess |  | 2015 | Simultaneous Aromatic-Beryllium Bonds and Aromatic-Anion Interactions: Naphthalene and Pyrene as Models of Fullerenes, Carbon Single-Walled Nanotubes, and Graphene | Marín-Luna, Marta CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID; Mó, Otilia CSIC ORCID; Yáñez, Manuel | artículo |
| closedAccess |  | 2016 | The effect of cytosine methylation on its halogen-bonding properties | Marín-Luna, Marta CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | artículo |
| closedAccess |  | 2015 | The influence of halogen bonds on tautomerism: The case of 3-mercapto-1,2-azoles (pyrazoles, isoxazoles, isothiazoles) | Marín-Luna, Marta CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | artículo |
| closedAccess |  | 2015 | The influence of intermolecular halogen bonds on the tautomerism of nucleobases. I. Guanine Dedicated to Professor Paul von Ragué Schleyer, in memoriam | Marín-Luna, Marta CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | artículo |
