Nucleophilic attack on the cyano group : a description in terms of the laplacian of the molecular charge densityARAY, Y; MURGICH, J.Journal of molecular structure. Theochem. 1993, Vol 287, pp 229-233, issn 0166-1280Conference Paper

Theoretical description of the absorption spectra of solid and liquid benzeneCOUTINHO, K; CANUTO, S.Journal of molecular structure. Theochem. 1993, Vol 287, pp 99-106, issn 0166-1280Conference Paper

Exchange energy functional from a Pauli correlation-factor modelFUENTEALBA, P.Journal of molecular structure. Theochem. 1993, Vol 287, pp 35-38, issn 0166-1280Conference Paper

Importance of the excited states of transition metal atoms for catalytic and photocatalytic processesNOVARO, O.Journal of molecular structure. Theochem. 1993, Vol 287, pp 217-227, issn 0166-1280Conference Paper

Topological connection between the hydrogen atom and a non-linear field in four dimensionsMARANON, J.Journal of molecular structure. Theochem. 1993, Vol 287, pp 23-27, issn 0166-1280Conference Paper

Ab initio calculations of isotropic hyperfine coupling constants in β-ketoenolyl radicalsFORTUNELLI, A; SALVETTI, O.Journal of molecular structure. Theochem. 1993, Vol 287, pp 89-92, issn 0166-1280Conference Paper

Dimensional scaling of local pseudopotentialsGOSCINSKI, O; HÄGG, L.Journal of molecular structure. Theochem. 1993, Vol 287, pp 17-21, issn 0166-1280Conference Paper

The σ-bond oxidative addition from the perspective of the localized reactant configuration approachRINCON, L; BOVES, M.Journal of molecular structure. Theochem. 1993, Vol 287, pp 211-215, issn 0166-1280Conference Paper

Laser-enhanced Lyα emission from H⁺Li(2p_m) collisionsSALAS, P; WAHNON, P.Journal of molecular structure. Theochem. 1993, Vol 287, pp 249-252, issn 0166-1280Conference Paper

Theoretical study in vacuo of the first step of the reversible aldol cleavage catalyzed by aldolase from rabbit muscleALAGONA, G; GHIO, C.Journal of molecular structure. Theochem. 1993, Vol 287, pp 253-259, issn 0166-1280Conference Paper

An ab initio study of the tautomeric equilibria of the N-oxides of hydroxypyridines in the vapour phaseLA MANNA, G; BIONDI, F.Journal of molecular structure. Theochem. 1993, Vol 287, pp 127-129, issn 0166-1280Conference Paper

A generalized valence bond + configuration interaction description of the P₂O moleculeBLASZKOWSKI, S. R; NASCIMENTO, M. A. C.Journal of molecular structure. Theochem. 1993, Vol 287, pp 67-75, issn 0166-1280Conference Paper

Theoretical calculation of the reaction mechanism between ammonia and formaldehydeOSPINA, E; VILLAVECES, J. L.Journal of molecular structure. Theochem. 1993, Vol 287, pp 201-209, issn 0166-1280Conference Paper

A criterion for determining a finite basis set for calculating potential energy curves and surfacesLAIN, L; TORRE, A; REGUERO, M et al.Journal of molecular structure. Theochem. 1993, Vol 287, pp 47-53, issn 0166-1280Conference Paper

Modelling nucleophilic attack on β-lactam antibiotics. A PM3 studySMEYERS, Y. G; HERNANDEZ-LAGUNA, A; GONZALEZ-JONTE, R et al.Journal of molecular structure. Theochem. 1993, Vol 287, pp 261-268, issn 0166-1280Conference Paper

Variational calculations for enclosed quantum systems within soft spheroidal boxes : the case of H, H₂⁺ and HeH²⁺MARIN, J. L; MUNOZ, G.Journal of molecular structure. Theochem. 1993, Vol 287, pp 281-285, issn 0166-1280Conference Paper

An AM1 analysis of hydrogen bonds in the TOPA quinone cofactor of amine oxidasesBOSSA, M; BRAHIMI, M; MORPURGO, G. O et al.Journal of molecular structure. Theochem. 1993, Vol 287, pp 269-273, issn 0166-1280Conference Paper

Calculation of the dimension of full configuration interaction spaces : application to the determination of spectroscopic termsTORRE, A; LAIN, L; MILLAN, J et al.Journal of molecular structure. Theochem. 1993, Vol 287, pp 63-66, issn 0166-1280Conference Paper

Formulation of N- and υ-representable density functional theory. VI: Fractional occupation numbersKRYACHKO, E. S; LUDENA, E. V.Journal of molecular structure. Theochem. 1993, Vol 287, pp 1-9, issn 0166-1280Conference Paper

The semiempirical challenge for the calculation of molecular hyperpolarizabilitiesHAMMOUTENE, D; BOUCEKKINE, G; BOUCEKKINE, A et al.Journal of molecular structure. Theochem. 1993, Vol 287, pp 93-97, issn 0166-1280Conference Paper

Theoretical study of the spectroscopic and conducting properties of 4,4'-bipyridine and its protonated and reduced speciesPIS DIEZ, R; JUBERT, A. H; OTTAVIANELLI, E et al.Journal of molecular structure. Theochem. 1993, Vol 287, pp 241-247, issn 0166-1280Conference Paper

Application of orbital momentum properties to the analysis of the quality of basis setsGARCIA DE LA VEGA, J. M; MIGUEL, B.Journal of molecular structure. Theochem. 1993, Vol 287, pp 39-46, issn 0166-1280Conference Paper

Cationic exchange in porous media : effect of the pHVILLEGAS-FEBRES, J. C; OLIVARES, W.Journal of molecular structure. Theochem. 1993, Vol 287, pp 275-280, issn 0166-1280Conference Paper

MBPT study of the CO-H₂ van der Waals interactionSALAZAR, M. C; HERNANDEZ, A. J; DIERCKSEN, G. H. F et al.Journal of molecular structure. Theochem. 1993, Vol 287, pp 139-147, issn 0166-1280Conference Paper

Semiempirical molecular orbital theory. Parameterization of the MINDO/SR method for the first transition metal seriesRODRIGUEZ, L. J; RUETTE, F.Journal of molecular structure. Theochem. 1993, Vol 287, pp 179-184, issn 0166-1280Conference Paper