Mostrando resultados 1 a 20 de 66
Siguiente >
Derechos | Preview | Fecha Public. | Título | Autor(es) | Tipo |
closedAccess | | 2011 | 31P-31P spin-spin coupling constants for pnicogen homodimers | Del Bene, Janet E.; Alkorta, Ibon CSIC ORCID ; Sánchez-Sanz, Goar CSIC ORCID; 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 | | 2013 | A theoretical investigation of the mechanism of formation of a simplified analog of the green fluorescent protein (GFP) from a peptide model | Trujillo, Cristina CSIC ORCID; Sánchez-Sanz, Goar CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | artículo |
closedAccess | | 2012 | A theoretical NMR study of the structure of benzynes and some of their carbocyclic and heterocyclic analogs | Sánchez-Sanz, Goar CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Trujillo, Cristina CSIC ORCID; Elguero, José CSIC ORCID | artículo |
closedAccess | | 2012 | A theoretical reappraisal of the cyclol hypothesis | Alkorta, Ibon CSIC ORCID ; Sánchez-Sanz, Goar CSIC ORCID; Trujillo, Cristina CSIC ORCID; Azofra, Luis Miguel CSIC ORCID; Elguero, José CSIC ORCID | artículo |
closedAccess | | 2012 | A theoretical study of 1:1 and 1:2 complexes of acetylene with nitrosyl hydride | Solimannejad, Mohammad; Gharabaghi, M.; Alkorta, Ibon CSIC ORCID ; Sánchez-Sanz, Goar CSIC ORCID | artículo |
closedAccess | | 2012 | A theoretical study of six-membered rings containing the -N=S-S=N- motif | Alkorta, Ibon CSIC ORCID ; Azofra, Luis Miguel CSIC ORCID; Sánchez-Sanz, Goar CSIC ORCID; Elguero, José CSIC ORCID | artículo |
closedAccess | | 2011 | A theoretical study of the conformation of 2,2'-bifuran, 2,2'-bithiophene, 2,2'-bitellurophene and mixed derivatives: Chalcogen-chalcogen interactions or dipole-dipole effects? | Sánchez-Sanz, Goar CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | artículo |
closedAccess | | 2012 | A theoretical study of the parent NH-benzazoles (benzimidazoles, indazoles and benzotriazoles): Geometries, energies, acidity and basicity, NMR properties and molecular electrostatic potentials | Alkorta, Ibon CSIC ORCID ; Sánchez-Sanz, Goar CSIC ORCID; Trujillo, Cristina CSIC ORCID; Elguero, José CSIC ORCID; Claramunt, Rosa M. | artículo |
closedAccess | | 2013 | A theoretical study on the aromaticity of benzene and related derivatives incorporating a C-C≡C-C fragment Dedicated to Professor Ibon Alkorta on the occasion of his 50th anniversary | Sánchez-Sanz, Goar CSIC ORCID; Trujillo, Cristina CSIC ORCID; Rozas, Isabel; Elguero, José CSIC ORCID | artículo |
closedAccess | | 2013 | Ab initio study of cooperative effects in complexes X:HBO:Z, with X, Z=LiH, HNC, HF, HCN, HCl, ClF, and HBO: Structures, binding energies, and spin-spin coupling constants across intermolecular bonds | Del Bene, Janet E.; Alkorta, Ibon CSIC ORCID ; Sánchez-Sanz, Goar CSIC ORCID; Elguero, José CSIC ORCID | artículo |
closedAccess | | 2017 | An insight on the aromatic changes in closed shell icosagen, tetrel, and pnictogen phenalenyl derivatives | Trujillo, Cristina CSIC ORCID; Sánchez-Sanz, Goar CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | artículo |
closedAccess | | 2015 | An NMR and computational study of azolo[a]pyrimidines with special emphasis on pyrazolo[1,5-a]pyrimidines | Aggarwal, R.; Kumar, V.; Singh, G.; Sanz, D. ; Claramunt, Rosa M.; Alkorta, Ibon CSIC ORCID ; Sánchez-Sanz, Goar CSIC ORCID; Elguero, José CSIC ORCID | artículo |
closedAccess | | 2016 | Aromatic changes in isoelectronic derivatives of phenalenyl radicals by central carbon replacement | Sánchez-Sanz, Goar CSIC ORCID; Trujillo, Cristina CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | artículo |
closedAccess | | 2012 | Cation-π vs. π-π interactions: Complexes of 2-pyridinylguanidinium derivatives and aromatic systems | Kelly, B.; Sánchez-Sanz, Goar CSIC ORCID; Blanco, Fernando CSIC; Rozas, Isabel | artículo |
closedAccess | | 2012 | Competition and interplay between σ-hole and π-hole interactions: A computational study of 1:1 and 1:2 complexes of nitryl halides (O 2NX) with ammonia | Solimannejad, Mohammad; Ramezani, V.; Trujillo, Cristina CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Sánchez-Sanz, Goar CSIC ORCID; Elguero, José CSIC ORCID | artículo |
closedAccess | | 2016 | Competition between intramolecular hydrogen and pnictogen bonds in protonated systems | Sánchez-Sanz, Goar CSIC ORCID; Trujillo, Cristina CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | artículo |
closedAccess | | 2015 | Computational Study of Proton Transfer in Tautomers of 3- and 5-Hydroxypyrazole Assisted by Water | Trujillo, Cristina CSIC ORCID; Sánchez-Sanz, Goar CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | artículo |
openAccess | | 2019 | Cooperative effects in weak interactions: Enhancement of tetrel bonds by intramolecular hydrogen bonds | Trujillo, Cristina CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID; Sánchez-Sanz, Goar CSIC ORCID | artículo |
closedAccess | | 2012 | Electron density shift description of non-bonding intramolecular interactions | Sánchez-Sanz, Goar CSIC ORCID; Trujillo, Cristina CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | artículo |