Publications by the researcher in collaboration with Miguel Ángel Ríos Fernández (56)

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

  2. Nitrosation of dialkylhydroxylamines, and computational and NMR investigations of the interconversion of conformational isomers of N-nitroso-dimethylhydroxylamine

    Journal of Physical Organic Chemistry, Vol. 24, Núm. 2, pp. 162-171

2009

  1. Solvent-modulated ground-state rotamerism and tautomerism and excited-state proton-transfer processes in o-Hydrpxynaphthylbenzimidazoles

    Journal of Physical Chemistry A, Vol. 113, Núm. 1, pp. 56-67

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

  3. Nucleophilic substitution reactions of N-chloramines: Evidence for a change in mechanism with increasing nucleophile reactivity

    Journal of Organic Chemistry, Vol. 72, Núm. 9, pp. 3171-3178

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. Ab initio study of the hydrogen bond and proton transfer in 2-(2′-hydroxyphenyl)benzothiazole and 2-(2′-Hydroxyphenyl)bezimidazole

    Journal of Physical Chemistry A, Vol. 102, Núm. 9, pp. 1560-1567

  4. 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