DIRADICALAR OR IONIC TWISTED EXCITED STATES IN THE SINGLET CIS-TRANS ISOMERIZATION OF POLYENES.NEBOT GIL I; MALRIEU JP.1982; J. AM. CHEM. SOC.; ISSN 0002-7863; USA; DA. 1982; VOL. 104; NO 12; PP. 3320-3325; BIBL. 34 REF.Article

GENERAL OCCURRENCE OF POLAR TWISTED MINIMA IN THE IONIC SINGLET EXCITED SURFACES OF POLYENESNEBOT GIL I; MALRIEU JP.1982; J. CHEM. PHYS.; ISSN 0021-9606; USA; DA. 1982; VOL. 77; NO 5; PP. 2475-2482; BIBL. 16 REF.Article

An ab initio study of intramolecular hydrogen bonding in malonic acid and its monoanionMERCHAN, M; TOMAS, F; NEBOT-GIL, I et al.Journal of molecular structure. 1984, Vol 109, Num 1-2, pp 51-60, issn 0022-2860Article

Intermolecular potentialsSANCHEZ-MARIN, J; NEBOT-GIL, I.Studies in physical and theoretical chemistry. 1992, Vol 77, pp 651-693, issn 0167-6881, AArticle

An ab initio MO study of some aspects of the selective catalytic oxidation of propene to acroleinGONZALEZ-LUQUE, R; NEBOT-GIL, I; TOMAS, F et al.Chemical physics letters. 1984, Vol 104, Num 2-3, pp 203-209, issn 0009-2614Article

Pseudopotential ab initio study of σ-complexes between metallic cations and allyl anion: application to propene catalytic partial oxidation mechanismGONZALEZ-LUQUE, R; MERCHAN, M; NEBOT-GIL, I et al.Journal of molecular catalysis. 1986, Vol 36, Num 3, pp 243-251, issn 0304-5102Article

Incorporation of a dispersion energy term to Fraga's atom-atom pair intermolecular potential. Application to benzene, s-tetrazine, and their mixed dimersTORRENS, F; SANCHEZ-MARIN, J; ORTI, E et al.Perkin transactions. 2. 1987, Num 8, pp 943-950, issn 0300-9580Article

Theoretical study of acetylene- and ethylene-palladium complexesGARCIA-CUESTA, I; SANCHEZ DE MERAS, A; NEBOT-GIL, I et al.Molecular physics (Print). 1993, Vol 78, Num 6, pp 1449-1460, issn 0026-8976Article

A MRCI PS and CASSCF study of the ground state MgO dissociation energyCUESTA, I. G; SANCHEZ DE MERAS, A; NEBOT GIL, I et al.Chemical physics letters. 1991, Vol 186, Num 4-5, pp 386-392, issn 0009-2614Article

A CI study of the CuCO and CuCO⁺ complexesMERCHAN, M; NEBOT-GIL, I; GONZALEZ-LUQUE, R et al.The Journal of chemical physics. 1987, Vol 87, Num 3, pp 1690-1700, issn 0021-9606Article

Rotational barrier of the allylcopper complex. An ab initio molecular-orbital studyMERCHAN, M; GONZALEZ-LUQUE, R; NEBOT-GIL, I et al.Chemical physics letters. 1985, Vol 114, Num 5-6, pp 516-519, issn 0009-2614Article

Universal model for the calculation of all organic solvent-water partition coefficientsTORRENS, F; SANCHEZ-MARIN, J; NEBOT-GIL, I et al.Journal of chromatography. 1998, Vol 827, Num 2, pp 345-358, issn 0021-9673Conference Paper

Isomerization of xylene: MINDO/3 study of the cyclization of benzenium cation into bicyclo [3.1.0] hexenyl cationPEREZ PLA, F; VIRUELA MARTIN, P. M; NEBOT GIL, I et al.Journal of molecular catalysis. 1989, Vol 52, Num 2, pp 277-295, issn 0304-5102Article

A MO-CI study on the interaction of copper(I) with methylene: the (CuCH₂)⁺ carbene-like ground statePLANELLES, J; MERCHAN, M; NEBOT-GIL, I et al.Journal of physical chemistry (1952). 1989, Vol 93, Num 18, pp 6596-6601, issn 0022-3654, 6 p.Article

Theoretical spectroscopic parameters of the alkali monofluorides LiF, NaF and KFGARCIA-CUESTA, I; SERRANO-ANDRES, L; SANCHEZ DE MERAS, A et al.Chemical physics letters. 1992, Vol 199, Num 6, pp 535-544, issn 0009-2614Article

Pseudopotential ab initio study of allylcopper complex: application to propene catalytic partial oxidation mechanismGONZALEZ-LUQUE, R; MERCHAN, M; NEBOT-GIL, I et al.Journal of molecular structure. 1985, Vol 121, pp 57-67, issn 0022-2860Article

Dissociation energies within selected configuration interaction and perturbation theoryGARCIA-CUESTA, I; SERRANO-ANDRES, L; SANCHEZ DE MERAS, A et al.Journal of molecular structure. Theochem. 1993, Vol 280, Num 2-3, pp 181-190, issn 0166-1280Article

A theoretical study of the interaction of acetylene with copper and silver monoionsMIRALLES-SABATER, J; MERCHAN, M; NEBOT-GIL, I et al.Journal of physical chemistry (1952). 1988, Vol 92, Num 17, pp 4853-4859, issn 0022-3654Article

Theoretical EHT study of propene adsorption on model clusters. II: Nickel VIIIb and zinc IIb transition metal oxidesVIRUELA-MARTIN, R; NEBOT-GIL, I; TOMAS-VERT, F et al.Journal of molecular catalysis. 1986, Vol 34, Num 1, pp 47-55, issn 0304-5102Article

MINDO/3 study of the isomerization of 1-methylcyclohexylium ion to 1-ethylcyclopentylium ion. An alternative mechanism for this branching rearrangementVIRUELA-MARTIN, P. M; NEBOT-GIL, I; VIRUELA-MARTIN, R et al.Perkin transactions. 2. 1987, Num 3, pp 307-311, issn 0300-9580Article

Catalytic role of copper(I) ion on the propargylic transposition. A theoretical studyMERCHAN, M; ANDRES, J; NEBOT-GIL, I et al.Journal of physical chemistry (1952). 1985, Vol 89, Num 22, pp 4769-4773, issn 0022-3654Article

Theoretical study of the electronic spectra of cyclopentadiene, pyrrole, and furanSERRANO-ANDRES, L; MERCHAN, M; NEBOT-GIL, I et al.Journal of the American Chemical Society. 1993, Vol 115, Num 14, pp 6184-6197, issn 0002-7863Article

A multiconfigurational study of low-lying electronic states of KOSERRANO-ANDRES, L; SANCHEZ DE MERAS, A; POU-AMERIGO, R et al.Chemical physics. 1992, Vol 162, Num 2-3, pp 321-334, issn 0301-0104Article

Theoretical EHT study of isobutene adsorption on model clusters of first series transition metal oxides and MgOVIRUELA-MARTIN, R; NEBOT-GIL, I; VIRUELA-MARTIN, P. M et al.Journal of molecular catalysis. 1988, Vol 43, Num 3, pp 303-314, issn 0304-5102Article

MINDO/3 study of the rearrangement of 1-methylcyclohexyl cation to 1,2-dimethylcyclopentyl cationVIRUELA-MARTIN, P. M; NEBOT-GIL, I; TOMAS, F et al.Journal of computational chemistry. 1986, Vol 7, Num 4, pp 417-427, issn 0192-8651Article