ASEP/MD: A program for the calculation of solvent effects combining QM/MM methods and the mean field approximation von Galván, I.Fdez, Sánchez, M.L, Martı́n, M.E, Olivares del Valle, F.J, Aguilar, M.A

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An averaged solvent electrostatic potential from molecular dynamics study of the anomeric equilibrium of D-xylose in aqueous solution von Fdez. Galván, I., Olivares del Valle, F.J., Martín, M.E., Aguilar, M.A.

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Solvent effects on the [formula omitted] transition of formaldehyde in liquid water. A QM/MM study using the mean field approximation von Sánchez, M.L, Martı́n, M.E, Aguilar, M.A, Olivares del Valle, F.J

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Solvent effects on the 1(n,π∗) transition of formaldehyde in liquid water. A QM/MM study using the mean field approximation von Sánchez, M.L, Martı́n, M.E, Aguilar, M.A, Olivares del Valle, F.J

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ASEP/MD: A program for the calculation of solvent effects combining QM/MM methods and the mean field approximation von Galván, I.Fdez

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ASEP/MD: A program for the calculation of solvent effects combining QM/MM methods and the mean field approximation von Galván, I.Fdez

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Specific and bulk solvent nonadditive contributions to the in-solution binding energy of ammonium-water clusters von Contador, J.C., Aguilar, M.A., Olivares del Valle, F.J.

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Transition state theory and Eckart's tunnelling factor: a good approximation for the calculation of bimolecular rate constants? von Espinosa-García, J., Olivares del Valle, F.J., Corchado, J.C.

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Multiconfigurational self-consistent and molecular mechanics simulation of solvent effects on the n→π ∗ blue shift of pyrimidine von Martı́n, M.E., Sánchez, M.L., Aguilar, M.A., Olivares del Valle, F.J.

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Hypervirial treatment of centrifugal distortion of 2Π energy levels von Requena, A., Zúñiga, J., Piñeiro, A.López, Olivares del Valle, F.J.

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A preliminary study of monomer geometry effects in theoretical calculations of the interaction energy for weak molecular complexes von Tolosa, S., Olivares del Valle, F.J.

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Calculations of the second virial coefficient and of the transport properties using BSSE-corrupted ab initio potentials von Tolosa, S., Sansón, J.A., Olivares del Valle, F.J.

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Basis set superposition effects in electronic Populations Calculated on Hydrogen Bonded Systems von Olivares del Valle, F.J., Tolosa, S., Espinosa, J.

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Ab initio BSSE-EICP calculations of thermodynamic properties on linear hydrogen fluoride dimerization von Tolosa, S., Manzano, F., Ojalvo, E.A., Olivares del Valle, F.J.

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