Electron correlation and solvation effects. I. Basic formulation and preliminary attempt to include the electron correlation in the quantum mechanical polarizable continuum model s... von del Valle, F.J.Olivares, Tomasi, J.

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Electron correlation and solvation effects. II. The description of the vibrational properties of a water molecule in a dielectric given by the application of the polarizable contin... von Aguilar, M.A., del Valle, F.J.Olivares, Tomasi, J.

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Solute-solvent interactions. a simple procedure for constructing the solvent cavity for retaining a molecular solute von Aguilar, M.A., del Valle, F.J.Olivares

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Cavity boundaries in the ab initio polarizable continuum model von del Valle, F.J.Olivares, Aguilar, M.A., Contador, J.C.

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Decomposition of the interaction energy with counterpoise corrections to the basis set superposition error for dimers in solution. Method and application to the hydrogen fluoride d... von Cammi, R., del Valle, F.J.Olivares, Tomasi, J.

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A computation procedure for the dispersion component of the interaction energy in continuum solute-solvent models von Aguilar, M.A., del Valle, F.J.Olivares

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Applications of the basic polarizable continuum model. A study of the vibrational properties of diatomic solutes von Del Valle, F.J.Olivares, Aguilar, M., Tolosa, S., Contador, J.C., Tomasi, J.

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A proposal for avoiding overestimation in the counterpoise basis set superposition error. Application to diatomic van der Waals systems von del Valle, F.J.Olivares, Tolosa, S., Ojalvo, E.A., Espinosa, J.

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Solute-solvent interactions von del Valle, F.J.Olivares, Aguilar, M.A.

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The nature of the SCF basis set superposition error. Application of the indirect counterpoise method in polyatomic van der Waals molecules von Tolosa, S., Esperilla, J.J., Espinosa, J., del Valle, F.J.Olivares

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Rotational predissociation of the Ar-H 2 van der Waals molecule von Tolosa, S., Esperilla, J.J., Del Valle, F.J.Olivares, Requena, A.

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A mean field approach that combines quantum mechanics and molecular dynamics simulation: the water molecule in liquid water von Mendoza, M.L.Sanchez, Aguilar, M.A., del Valle, F.J.Olivares

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Rotational predissociation of the Ar-H2 van der Waals molecule von TOLOSA, S, ESPERILLA, J. J, OLIVARES DEL VALLE, F. J, REQUENA, A

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Solute-solvent interactions: Part 5. An extended polarizable continuum model including electrostatic and dispersion terms and electronic correlation in the solute von del Valle, F.J.Olivares, Aguilar, M.A.

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Macroscopic properties of the argon system using molecular dynamics simulation with different ab initio energies and analytic functions von Tolosa, S., Sansón, J.A., del Valle, F.J.Olivares

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A theoretical study of hydrogen-bonded complexes in solution: BSSE and decomposition of interaction energy von Contador, J.C., Aguilar, M.A., Sánchez, M.L., del Valle, F.J.Olivares

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Charge distribution analysis on Ar—H 2 system von Arroyo, S.Tolosa, Garcia, J.Espinosa, del Valle, F.J.Olivares, Requena, A.

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Polarizable continuum model calculations including electron correlation in the ab initio wavefunction von del Valle, F.J.Olivares, Aguilar, M.A., Tolosa, S.

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Ab initio study of the structures and thermodynamic properties of some gem-disubstituted propyl radicals von Espinosa-Garcia, J., del Valle, F.J.Olivares, Leroy, G., Sana, M., Wilante, C.

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Interaction energy decomposition and basis set superposition error analysis in hydrogen abstraction from the nitroxyl molecule by atomic hydrogen von Tolosa, S., Ojalvo, E.A., Del Valle, F.J.Olivares

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