JOSE SANCHEZ MARIN-rekin lankidetzan egindako argitalpenak (27)

2001

  1. New dimension indices for the characterization of the solvent-accessible surface

    Journal of Computational Chemistry, Vol. 22, Núm. 5, pp. 477-487

2000

  1. Ab initio study on the mechanism of the reactions of the nitrate radical with haloalkenes: 1,2-dichloroethene, 1,1-dichloroethene, trichloroethene, and tetrachloroethene

    Journal of Physical Chemistry A, Vol. 104, Núm. 48, pp. 11340-11346

  2. Ab initio study on the mechanism of tropospheric reactions of the nitrate radical with alkenes: propene

    Journal of Physical Chemistry A, Vol. 104, Núm. 26, pp. 6277-6286

  3. Ab initio study on the mechanism of tropospheric reactions of the nitrate radical with haloalkenes: Chloroethene

    Journal of the American Chemical Society, Vol. 122, Núm. 47, pp. 11585-11595

  4. DFT theoretical study on the reaction mechanism of the nitrate radical with alkenes: 2-butene, isobutene, 2-methyl-2-butene, and 2,3-dimethyl-2-butene

    Journal of Physical Chemistry A, Vol. 104, Núm. 46, pp. 10721-10730

1999

  1. Interacting induced dipoles polarization model for molecular polarizabilities. Reference molecules, amino acids and model peptides

    Journal of Molecular Structure: THEOCHEM, Vol. 463, Núm. 1-2, pp. 27-39

  2. Polarization by the effect of a small torsional change in the benzothiazole (A)-benzobisthiazole (B) oligomer A-B13-A

    Molecules, Vol. 4, Núm. 1, pp. 28-51

1998

  1. Ab initio study on the mechanism of tropospheric reactions of the nitrate radical with alkenes: Ethene

    Journal of Organic Chemistry, Vol. 63, Núm. 20, pp. 6978-6983

  2. Application of the size-consistent self-consistent intermediate hamiltonian approach to different SDCI. The excited states of N2

    Chemical Physics Letters, Vol. 291, Núm. 3-4, pp. 407-413

  3. Characterizing cavities in model inclusion molecules: A comparative study

    Journal of Molecular Graphics and Modelling, Vol. 16, Núm. 2, pp. 57-71

  4. Fractals for hybrid orbitals in protein models

    Proceedings - 1998 IEEE International Conference on Information Technology Applications in Biomedicine, ITAB 1998

  5. Interacting induced dipoles polarization model for molecular polarizabilities: Application to benzothiazole (A)-benzobisthiazole (B) oligomers A-B13-A

    Journal of Molecular Structure: THEOCHEM, Vol. 426, Núm. 1-3, pp. 105-116

  6. Size-consistent self-consistent configuration interaction from a complete active space: Excited states

    Journal of Chemical Physics, Vol. 109, Núm. 19, pp. 8275-8282

  7. Universal model for the calculation of all organic solvent-water partition coefficients

    Journal of Chromatography A

  8. Vertical spectrum of ethene: Uncontracted versus contracted correlation methods and the role of the adapted molecular orbitals

    Chemical Physics Letters, Vol. 295, Núm. 3, pp. 181-188

1997

  1. Size-consistent single-reference methods for electronic correlation: A unified formulation through intermediate hamiltonian theory

    Theoretical Chemistry Accounts, Vol. 95, Núm. 5-6, pp. 215-241

1996

  1. Applicability of size-consistent self-consistent configuration interaction to excited states

    Chemical Physics Letters, Vol. 256, Núm. 6, pp. 589-594

  2. Torsional effects on the molecular polarizabilities of the benzothiazole (A)-benzobisthiazole (B) oligomer A-B13-A

    Journal of Molecular Graphics, Vol. 14, Núm. 5, pp. 245-259

1995

  1. Eigenvalue problem formulation of coupled-cluster expansions through intermediate Hamiltonians

    Chemical Physics Letters, Vol. 234, Núm. 1-3, pp. 45-49

  2. Self-consistent intermediate Hamiltonians: A coupled cluster type formulation of the singles and doubles configuration interaction matrix dressing

    The Journal of Chemical Physics, Vol. 103, Núm. 7, pp. 2576-2588