Publicacións nas que colabora con Miguel Ángel Ríos Fernández (49)

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

2000

  1. Ab initio study of M(CH3CN)(n) clusters (M = Li+, Na+, Mg2+) in the gas phase

    Chemical Physics, Vol. 254, Núm. 1, pp. 11-23

  2. Ab initio study of interactions in methylamine clusters. the significance of cooperative effects

    Journal of Chemical Physics, Vol. 112, Núm. 5, pp. 2155-2163

  3. An ab initio study of the interaction in dimethylamine dimer and trimer

    Journal of Chemical Physics, Vol. 113, Núm. 21, pp. 9523-9531

  4. The study of A(CH3OH)1-6 (A = Li+, Na+) in the gas phase based on ab initio calculations, analysis of the solvation process

    Chemical Physics, Vol. 254, Núm. 2-3, pp. 109-123

1999

  1. Ab Initio Study of Interactions in Hydrazine Clusters of One to Four Molecules: Cooperativity in the Interaction

    Journal of Physical Chemistry A, Vol. 103, Núm. 32, pp. 6468-6474

  2. Development of an intermolecular potential function for interactions in formamide clusters based on ab initio calculations

    Journal of Chemical Physics, Vol. 110, Núm. 14, pp. 6782-6791

  3. Direct-dynamics approaches to proton tunneling rate constants. A comparative test for molecular inversions and an application to 7-azaindole tautomerization

    Journal of the American Chemical Society, Vol. 121, Núm. 26, pp. 6280-6289

  4. Intermolecular potential for acetonitrile based on ab initio calculations

    Molecular Physics, Vol. 96, Núm. 3, pp. 309-321

  5. Intramolecular proton transfer in 2-(2'-hydroxyphenyl)benzoxazole: The reliability of ab initio calculations on simplified structures

    Journal of Molecular Structure: THEOCHEM, Vol. 489, Núm. 2-3, pp. 255-262

1998

  1. A cooperative mechanism as the main source of the marked structural differences between solid and gaseous HCNBF3

    Chemical Physics Letters, Vol. 294, Núm. 4-5, pp. 272-276

  2. A potential function for describing inter molecular interactions in the hydroxylamine dimer

    Journal of Physical Chemistry A, Vol. 102, Núm. 50, pp. 10358-10365

  3. An intermolecular potential function for Na+-acetonitrile obtained from ab initio calculations.: Application to liquid simulations

    Chemical Physics, Vol. 236, Núm. 1-3, pp. 235-242

  4. Development of a potential function for describing the properties of HCN clusters

    Journal of Chemical Physics, Vol. 108, Núm. 9, pp. 3598-3607

  5. 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

  6. High level and dual level direct dynamics in the intramolecular proton transfer of hydrogenoxalate anion. Influence of tunneling and isotopic effect

    Journal of Physical Chemistry A, Vol. 102, Núm. 17, pp. 2954-2961

  7. Potential functions for describing intermolecular interactions in cyanoacetylene clusters

    Journal of Chemical Physics, Vol. 109, Núm. 19, pp. 8398-8406