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	Derechos	Fecha Public.	Título	Autor(es)	Tipo
1	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
2	closedAccess	2008	[1,2,3]Triazolo[1,5-a]pyridines. A theoretical (DFT) study of the ring-chain isomerization	Blanco, Fernando CSIC; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID; Cruz, Víctor L. CSIC ORCID; Abarca, B.; Ballesteros, R.	artículo
3	closedAccess	2008	Proton transfer in C-halogen pyrazole cyclamers. A theoretical study	Alkorta, Ibon CSIC ORCID ; Blanco, Fernando CSIC; Elguero, José CSIC ORCID	artículo
4	closedAccess	2008	Synthesis and preferred all-syn conformation of C3-symmetrical N-(hetero)arylmethyl triindoles	García-Frutos, Eva M. CSIC ORCID; Gómez-Lor, Berta CSIC ORCID; Monge Bravo, M.ª Ángeles; Gutiérrez-Puebla, Enrique CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID	artículo
5	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
6	closedAccess	2008	Structure of N,N′-bis(amino acids) in the solid state and in solution. A 13C and 15N CPMAS NMR study	Ballano, G.; Jiménez, Ana I. CSIC ORCID; Cativiela, Carlos CSIC ORCID; Claramunt, Rosa M.; Sanz, D. ; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID	artículo
7	openAccess	14-ago-2008	Dihydrogen bond cooperativity in (HCCBeH)n clusters	Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID; Solimannejad, Mohammad	artículo
8	closedAccess	2008	Competition of hydrogen bonds and halogen bonds in complexes of hypohalous acids with nitrogenated bases	Alkorta, Ibon CSIC ORCID ; Blanco, Fernando CSIC; Solimannejad, Mohammad; Elguero, José CSIC ORCID	artículo
9	closedAccess	2008	Interaction of positively and negatively charged aromatic hydrocarbons with benzene and triphenylene: Towards a model of pure organic insulators	Quiñonero, D.; Frontera, Antonio; Deyà, P. M.; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID	artículo
10	closedAccess	2008	Substitution effects on neutral and protonated pyridine derivatives along the periodic table	Blanco, Fernando CSIC; O'Donovan, D. H.; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID	artículo
11	closedAccess	2008	A study of the tautomerism of β-dicarbonyl compounds with special emphasis on curcuminoids	Cornago, Pilar; Claramunt, Rosa M.; Bouissane, L.; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID	artículo
12	closedAccess	2008	Heteropentalenes aromaticity: A theoretical study	Alkorta, Ibon CSIC ORCID ; Blanco, Fernando CSIC; Elguero, José CSIC ORCID	artículo
13	closedAccess	2008	π-systems as simultaneous hydride and hydrogen bond acceptors	Alkorta, Ibon CSIC ORCID ; Blanco, Fernando CSIC; Elguero, José CSIC ORCID	artículo
14	closedAccess	2008	Acid properties of porphyrins and related systems	Alkorta, Ibon CSIC ORCID ; Blanco, Fernando CSIC; Elguero, José CSIC ORCID	artículo
15	closedAccess	2008	Theoretical study of racemization in chiral alkenylidene truxenes	Alkorta, Ibon CSIC ORCID ; Blanco, Fernando CSIC; Elguero, José CSIC ORCID	artículo
16	closedAccess	2008	Hydrogen bonds and ionic interactions in Guanidine/Guanidinium complexes: A computational case study	Rozas, Isabel; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID	artículo
17	closedAccess	2008	Atropisomerism in the 2-arylimino-N-(2-hydroxyphenyl)thiazoline series: Influence of hydrogen bonding on the racemization process	Roussel, C.; Vanthuyne, N.; Bouchekara, M.; Djafri, A.; Elguero, José CSIC ORCID; Alkorta, Ibon CSIC ORCID	artículo
18	closedAccess	2008	Synthesis, characterization, molecular structure and theoretical studies of axially fluoro-substituted subazaporphyrins	Rodríguez-Morgade, M. Salomé; Claessen, C. G.; Medina, A.; González-Rodríguez, D.; Gutiérrez-Puebla, Enrique CSIC ORCID; Monge, M. Ángeles CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID; Torres, T.	artículo
19	closedAccess	2008	Resolving an apparent discrepancy between theory and experiment: Spin-spin coupling constants for FCCF	Bene, J. E. del; Provasi, Patricio F.; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID	artículo
20	closedAccess	2008	A study in desmotropy	Holzer, W.; Claramunt, Rosa M.; López, C.; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID	artículo
21	closedAccess	2008	A systematic comparison of second-order polarization propagator approximation (SOPPA) and equation-of-motion coupled cluster singles and doubles (EOM#CCSD) spin#spin coupling constants for selected singly bonded molecules, and the hydrides NH, HO, and HF and their protonated and deprotonated ions and hydrogen-bonded complexes	Del Bene, Janet E.; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID	artículo
22	closedAccess	2008	Computational studies of the structure of aldazines and ketazines. Part 1. Simple compounds	Alkorta, Ibon CSIC ORCID ; Blanco, Fernando CSIC; Elguero, José CSIC ORCID	artículo
23	openAccess	13-feb-2008	Atomic partition of the optical rotatory power of methylhydroperoxide	Sánchez, Marina; Ferraro, Marta B.; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID; Sauer, Stephan P. A.	artículo
24	closedAccess	2008	The use of a molecular balance derived from 5,5′-bipyrazole to calculate π-π stacking interactions	Alkorta, Ibon CSIC ORCID ; Blanco, Fernando CSIC; Elguero, José CSIC ORCID	artículo
25	closedAccess	2008	Experimental measurements and theoretical calculations of the chemical shifts and coupling constants of three azines (benzalazine, acetophenoneazine and cinnamaldazine)	Silva, Artur M. S.; Sousa, Regina M. S.; Jimeno, M. Luisa CSIC ORCID; Blanco, Fernando CSIC; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID	artículo
26	closedAccess	2008	A review with comprehensive data on experimental indirect scalar NMR spin-spin coupling constants across hydrogen bonds	Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID; Denisov, G. S.	artículo
27	closedAccess	2008	A computational study of dimers and trimers of hypohalous acids	Solimannejad, Mohammad; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID	artículo
28	closedAccess	2008	The molecular structure of 1,3-dimethyl-4-phenyl-1H-pyrazole-5-carboxylic acid	Fernández-Fernández, Cristina CSIC; Jagerovic, Nadine CSIC ORCID ; Alkorta, Ibon CSIC ORCID ; Maya, C. M.; Infantes, L. CSIC ORCID; Elguero, José CSIC ORCID	artículo
29	closedAccess	2008	Spin-spin coupling across intermolecular F-Cl⋯N halogen bonds	Del Bene, Janet E.; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID	artículo
30	closedAccess	2008	A theoretical and experimental NMR study of the tautomerism of two phenylene-bis-C-substituted pyrazoles	Sanz, David CSIC; Claramunt, Rosa M.; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID; Thiel, W.R.; Rüffer, T.	artículo
31	closedAccess	2008	Application of Free-Wilson matrices to the analysis of the tautomerism and aromaticity of azapentalenes: a DFT study	Alkorta, Ibon CSIC ORCID ; Blanco, Fernando CSIC; Elguero, José CSIC ORCID	artículo
32	closedAccess	2008	Desmotropy in reduced plumbagins: α- and β-Dihydroplumbagins	Reviriego, Felipe CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID	artículo
33	closedAccess	2008	From theoretical calculations to the enantioselective synthesis of a 1,3,4-trisubstituted Gly-derived 2-azetidinone	Pérez-Faginas, Paula CSIC; Alkorta, Ibon CSIC ORCID ; García-López, M. Teresa CSIC ; González-Muñiz, Rosario CSIC ORCID	artículo
34	closedAccess	2008	Molecular complexes of pentazolo[1,2-a]pentazole, N8	Alkorta, Ibon CSIC ORCID ; Blanco, Fernando CSIC; Elguero, José CSIC ORCID	artículo
35	closedAccess	2008	The structure of alkali metal derivatives of azoles: N-σ versus π structures	Blanco, Fernando CSIC; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID	artículo
36	closedAccess	2008	The relative stability of pyridinium and 1,7-diaza[12]annulenium quaternary salts	Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID	artículo
37	closedAccess	2008	How to determine whether intramolecular H⋯H interactions can be classified as dihydrogen bonds	Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID; Grabowski, S. J.	artículo
38	closedAccess	2008	Structures, bonding, and one-bond B-N and B-H spin-spin coupling constants for a series of neutral and anionic five-membered rings containing BN bonds	Yáñez, Manuel; Mó, Otilia CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Del Bene, Janet E.	artículo
39	closedAccess	2008	Ab initio EOM-CCSD spin-spin coupling constants for hydrogen-bonded formamide complexes: Bridging complexes with NH3, (NH 3)2, H2O, (H2O)2, FH, and (FH)2	Del Bene, Janet E.; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID	artículo
40	closedAccess	2008	Cation dinitrogen complexes [N2⋯X⋯N2]+, X+=H+, Li+, Na+, Be2+, Mg2+	Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID	artículo
41	closedAccess	2008	Spin-spin coupling across intramolecular N-H+-N hydrogen bonds in models for proton sponges: An ab initio investigation	Del Bene, Janet E.; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID	artículo
42	closedAccess	2008	The boat conformation in pyrazaboles. A theoretical and experimental study	Cavero, Emma; Giménez Soro, Raquel CSIC ORCID ; Uriel, Santiago CSIC ORCID; Beltran, Eduardo CSIC; Serrano, José Luis CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID	artículo