Publicacións nas que colabora con Miguel Ángel Ríos Fernández (16)

2011

  1. Erratum: Direct-dynamics VTST study of the [1,7] hydrogen shift in 7-methylocta-1,3-(Z),5(Z)-triene. A model system for the hydrogen transfer reaction in previtamin D3 (Journal of Physical Chemistry A (2007) 111 (719-725) DOI: 10.1021/jp0665269)

    Journal of Physical Chemistry A

2007

  1. Direct-dynamics VTST study of the [1,7] hydrogen shift in 7-methylocta-1,3(Z),5(Z)-triene. A model system for the hydrogen transfer reaction in previtamin D3

    Journal of Physical Chemistry A, Vol. 111, Núm. 4, pp. 719-725

  2. Hydrogen transfer vs proton transfer in 7-hydroxy-quinoline·(NH 3)3: A CASSCF/ CASPT2 study

    Journal of Physical Chemistry A

2002

  1. Rate constrants and kinetic isotope effects for Cl + CH4 → ClH + CH3: A comparison between LSC-IVR and statistical theories

    Chemical Physics Letters, Vol. 360, Núm. 1-2, pp. 59-64

1998

  1. Direct dynamic study of the dissociation and elimination channels in the thermal decomposition of methyl nitrite

    Journal of the American Chemical Society, Vol. 120, Núm. 30, pp. 7594-7601

1992

  1. A theoretical study of 1-amino-3-butene and 3-butene-1-thiol

    Structural Chemistry, Vol. 3, Núm. 4, pp. 225-229

  2. Molecular mechanics study of conformational trends in simple alcohols and ethers. II. Intramolecular hydrogen bonding

    Journal of Computational Chemistry, Vol. 13, Núm. 7, pp. 851-859

  3. Theoretical study of some nitriles: Intramolecular hydrogen bonds and anomeric effect

    Journal of Computational Chemistry, Vol. 13, Núm. 6, pp. 722-729

1991

  1. A molecular mechanics study of conformational trends in simple alcohols and ethers. Part I: Geometric trends

    Journal of Computational Chemistry, Vol. 12, Núm. 7, pp. 872-879

1990

  1. Ab initio gradient conformational analysis of polyazocyclohexanes:1,4-diazocyclohexane, 1,3-diazocyclohexane and 1,3,5-triazocyclohexane

    Journal of Molecular Structure: THEOCHEM, Vol. 205, Núm. C, pp. 223-234

  2. An ab initio gradient study of ethylhydrazine

    Journal of Molecular Structure: THEOCHEM, Vol. 206, Núm. 1-2, pp. 49-66

1989

  1. AB initio gradient optimized molecular geometry and conformational analysis of 1,2-propanediol at the 4-21G level

    Journal of Molecular Structure: THEOCHEM, Vol. 184, Núm. 3-4, pp. 323-342

  2. Ab initio-gradient optimized molecular geometry and conformational analysis of 2-methoxyethanol at the 4-21G level

    Journal of Molecular Structure: THEOCHEM, Vol. 188, Núm. 1-2, pp. 95-104

  3. An ab initio gradient study of trimethylhydrazine

    Journal of Molecular Structure: THEOCHEM, Vol. 184, Núm. 3-4, pp. 311-322

  4. Study of the geometric trends and rotational constants of 1-fluoro-2-propanol and 2-fluoropropanol by Ab Initio calculations

    Tetrahedron Computer Methodology, Vol. 2, Núm. 2, pp. 85-92

1988

  1. Ab initio-gradient optimized molecular geometry and conformational analysis of 1,3-propanediol at the 4-21G level

    Journal of Molecular Structure: THEOCHEM, Vol. 181, Núm. 1-2, pp. 149-167