Search Results - "Olivares del Valle, F. J" :: K.UTB vyhledávací portál | TBU Library Retrieval Portal

Substituent and Solvent Effects on the UV–vis Absorption Spectrum of the Photoactive Yellow Protein Chromophore

Substituent and Solvent Effects on the UV–vis Absorption Spectrum of the Photoactive Yellow Protein Chromophore

by García-Prieto, F. Fernández, Aguilar, M. A, Galván, I. Fdez, Muñoz-Losa, A, Olivares del Valle, F. J, Sánchez, M. L, Martín, M. E
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (28.05.2015)

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Study of solvent effects by means of averaged solvent electrostatic potentials obtained from molecular dynamics data

Study of solvent effects by means of averaged solvent electrostatic potentials obtained from molecular dynamics data

by Sanchez, M. L., Aguilar, M. A., Olivares del Valle, F. J.
Published in Journal of computational chemistry (01.02.1997)

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Theoretical Calculation of the Stark Component of the Solute−Solvent Interaction Energy. Validity of the Mean Field Approximation in the Study of Liquids and Solutions

Theoretical Calculation of the Stark Component of the Solute−Solvent Interaction Energy. Validity of the Mean Field Approximation in the Study of Liquids and Solutions

by Sánchez, M. L, Martín, M. E, Fdez. Galván, I, Olivares del Valle, F. J, Aguilar, M. A
Published in The journal of physical chemistry. B (09.05.2002)

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ASEP/MD: A program for the calculation of solvent effects combining QM/MM methods and the mean field approximation

ASEP/MD: A program for the calculation of solvent effects combining QM/MM methods and the mean field approximation

by Galván, I.Fdez, Sánchez, M.L, Martı́n, M.E, Olivares del Valle, F.J, Aguilar, M.A
Published in Computer physics communications (01.11.2003)

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Electron correlation and solvation effects. I. Basic formulation and preliminary attempt to include the electron correlation in the quantum mechanical polarizable continuum model so as to study solvation phenomena

Electron correlation and solvation effects. I. Basic formulation and preliminary attempt to include the electron correlation in the quantum mechanical polarizable continuum model so as to study solvation phenomena

by del Valle, F.J.Olivares, Tomasi, J.
Published in Chemical physics (01.02.1991)

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Solvent Effects on Optical Emission and Absorption Spectra: Theoretical Calculation of the 1(n, .pi.) Transition of Formaldehyde in Solution

Solvent Effects on Optical Emission and Absorption Spectra: Theoretical Calculation of the 1(n, .pi.) Transition of Formaldehyde in Solution

by Sanchez, M. L, Aguilar, M. A, Olivares del Valle, F. J
Published in Journal of physical chemistry (1952) (01.10.1995)

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Solute-solvent interactions. a simple procedure for constructing the solvent cavity for retaining a molecular solute

Solute-solvent interactions. a simple procedure for constructing the solvent cavity for retaining a molecular solute

by Aguilar, M.A., del Valle, F.J.Olivares
Published in Chemical physics (01.02.1989)

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Transition state theory and Eckart's tunnelling factor: a good approximation for the calculation of bimolecular rate constants?

Transition state theory and Eckart's tunnelling factor: a good approximation for the calculation of bimolecular rate constants?

by Espinosa-García, J., Olivares del Valle, F.J., Corchado, J.C.
Published in Chemical physics (15.05.1994)

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Cavity boundaries in the ab initio polarizable continuum model

Cavity boundaries in the ab initio polarizable continuum model

by del Valle, F.J.Olivares, Aguilar, M.A., Contador, J.C.
Published in Chemical physics (01.03.1993)

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Solvent effects by means of averaged solvent electrostatic potentials: Coupled method

Solvent effects by means of averaged solvent electrostatic potentials: Coupled method

by Sánchez, M. L., Martín, M. E., Aguilar, M. A., Olivares del Valle, F. J.
Published in Journal of computational chemistry (15.07.2000)

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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 dimer

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 dimer

by Cammi, R., del Valle, F.J.Olivares, Tomasi, J.
Published in Chemical physics (01.05.1988)

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A computation procedure for the dispersion component of the interaction energy in continuum solute-solvent models

A computation procedure for the dispersion component of the interaction energy in continuum solute-solvent models

by Aguilar, M.A., del Valle, F.J.Olivares
Published in Chemical physics (15.11.1989)

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New theoretical value of the enthalpy of formation of the hydroxymethyl radical

New theoretical value of the enthalpy of formation of the hydroxymethyl radical

by Espinosa-Garcia, J, Olivares del Valle, F. J
Published in Journal of physical chemistry (1952) (01.04.1993)

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Theoretical study of intermediate complexes and the saddle point for NH3 + OH →NH2 + H2O

Theoretical study of intermediate complexes and the saddle point for NH3 + OH →NH2 + H2O

by CORCHADO, J. C, OLIVARES DEL VALLE, F. J, ESPINOSA-GARCIA, J
Published in Journal of physical chemistry (1952) (09.09.1993)

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Theoretical study of intermediate complexes and the saddle point for ammonia + hydroxyl .fwdarw. amidogen + water. [Erratum to document cited in CA119:147442]

Theoretical study of intermediate complexes and the saddle point for ammonia + hydroxyl .fwdarw. amidogen + water. [Erratum to document cited in CA119:147442]

by Corchado, J. C, Olivares del Valle, F. J, Espinosa-Garcia, J
Published in Journal of physical chemistry (1952) (01.06.1994)

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Theoretical study of intermediate complexes and the saddle point for ammonia + hydroxyl .fwdarw. amidogen + water

Theoretical study of intermediate complexes and the saddle point for ammonia + hydroxyl .fwdarw. amidogen + water

by Corchado, J. C, Olivares del Valle, F. J, Espinosa-Garcia, J
Published in Journal of physical chemistry (1952) (01.09.1993)

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Solvent effects by means of averaged solvent electrostatic potentials: Coupled method

Solvent effects by means of averaged solvent electrostatic potentials: Coupled method

by Sánchez, M. L., Martín, M. E., Aguilar, M. A., Olivares del Valle, F. J.
Published in Journal of computational chemistry (15.07.2000)

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A preliminary study of monomer geometry effects in theoretical calculations of the interaction energy for weak molecular complexes

A preliminary study of monomer geometry effects in theoretical calculations of the interaction energy for weak molecular complexes

by Tolosa, S., Olivares del Valle, F.J.
Published in Journal of molecular structure. Theochem (1994)

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Polarizable continuum model calculations including electron correlation in the ab initio wavefunction

Polarizable continuum model calculations including electron correlation in the ab initio wavefunction

by del Valle, F.J.Olivares, Aguilar, M.A., Tolosa, S.
Published in Journal of molecular structure. Theochem (25.02.1993)

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An averaged solvent electrostatic potential from molecular dynamics study of the anomeric equilibrium of D-xylose in aqueous solution

An averaged solvent electrostatic potential from molecular dynamics study of the anomeric equilibrium of D-xylose in aqueous solution

by Fdez. Galván, I., Olivares del Valle, F.J., Martín, M.E., Aguilar, M.A.
Published in Theoretical chemistry accounts (01.03.2004)

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