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| Derechos | Preview | Fecha Public. | Título | Autor(es) | Tipo |
| closedAccess |  | 2016 | A computational study of azaphospholes: anions and neutral tautomers | Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | artículo |
| closedAccess |  | 2008 | A computational study of dimers and trimers of hypohalous acids | Solimannejad, Mohammad; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | artículo |
| openAccess |  | 2020 | A Computational Study of Metallacycles Formed by Pyrazolate Ligands and the Coinage Metals M = Cu(I), Ag(I) and Au(I): (pzM)n for n = 2, 3, 4, 5 and 6. Comparison with Structures Reported in the Cambridge Crystallographic Data Center (CCDC) | Elguero, José CSIC ORCID; Alkorta, Ibon CSIC ORCID | artículo |
| closedAccess |  | 2011 | A computational study of the conformation of heterocyclic systems related to biphenyl | Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | artículo |
| closedAccess |  | 2009 | A computational study of the cooperativity in clusters of interhalogen derivatives | Alkorta, Ibon CSIC ORCID ; Blanco, Fernando CSIC; Elguero, José CSIC ORCID | artículo |
| closedAccess |  | 2008 | A computational study of the effect of C-lithiation on the NMR properties (chemical shifts and coupling constants) of aziridines | Capriati, V.; Florio, S.; Luisi, R.; Musio, B.; Alkorta, Ibon CSIC ORCID ; Blanco, Fernando CSIC; Elguero, José CSIC ORCID | artículo |
| closedAccess |  | 2008 | A computational study of2 JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods | Alkorta, Ibon CSIC ORCID ; Provasi, Patricio F.; Aucar, G. A.; Elguero, José CSIC ORCID | artículo |
| closedAccess |  | 2014 | A computational study on 3-azonia-,3-phosphonia-, and 3-arsoniaspiro [2.2] pentanes and related three-membered heterocycles | Trujillo, Cristina CSIC ORCID; Sánchez-Sanz, Goar CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | artículo |
| 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 Conceptual DFT Study of Phosphonate Dimers: Dianions Supported by H-Bonds | Azofra, Luis Miguel CSIC ORCID; Elguero, José CSIC ORCID; Alkorta, Ibon CSIC ORCID | artículo |
| closedAccess |  | 2021 | A Density Functional Theory Study of Optical Rotation in Some Aziridine and Oxirane Derivatives | Galeano Carrano, R. S.; Provasi, P. F.; Ferraro, M. B.; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID; Sauer, S. P. A. | artículo |
| closedAccess |  | 2009 | A DFT and AIM analysis of the spin -spin couplings across the hydrogen bond in the 2-fluorobenzamide and related compounds | Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID; Limbach, Hans-Heinrich; Shenderovich, I. G.; Winkler, T. | artículo |
| closedAccess |  | 2006 | A DFT study of the geometric, magnetic NMR chemical shifts and optical rotation properties of Tröger's bases | Pardo, C.; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | artículo |
| openAccess |  | 2022 | A DFT study of the tautomerism of 1H-benzo[de]cinnolines and their protonated forms | Elguero, José CSIC ORCID; Alkorta, Ibon CSIC ORCID | artículo |
| closedAccess |  | 2013 | A facile method to determine the absolute structure of achiral molecules: Supramolecular-tilt structures | Tejedor, Rosa M. CSIC ORCID; Uriel, Santiago CSIC ORCID; Graus, Sara; Sierra, Teresa CSIC ORCID ; Claramunt, Rosa M.; López, Concepción; Pérez-Torralba, Marta; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID; Serrano, José Luis 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 |  | nov-2023 | A Holistic View of the Interactions between Electron-Deficient Systems: Clustering of Beryllium and Magnesium Hydrides and Halides | Mó, Otilia CSIC ORCID; Montero-Campillo, M. Merced CSIC ORCID; Yáñez, Manuel; Alkorta, Ibon CSIC ORCID; Elguero, José CSIC ORCID | artículo |
| closedAccess |  | 2018 | A LFER analysis of the singlet-triplet gap in a series of sixty-six carbenes | Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | artículo |
| closedAccess |  | 2008 | A molecular balance to measure the strength of N-H⋯π hydrogen bonds based on the tautomeric equilibria of C-benzylphenyl substituted NH-pyrazoles | Cornago, Pilar; Claramunt, Rosa M.; Bouissane, L.; Elguero, José CSIC ORCID | artículo |
| closedAccess |  | 2007 | A multinuclear magnetic resonance study in solution and in the solid state of molybdenum dihydrobispyrazolylborates complexes | Trofimenko, Swiatoslaw; Claramunt, Rosa M.; Santa María, María Dolores; Elguero, José CSIC ORCID | artículo |
