Publicaciones en las que colabora con Miguel Ángel Ríos Fernández (42)

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

1999

  1. 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

  2. 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. 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

  2. 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

  3. 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

1997

  1. Intramolecular proton transfer direct dynamics in the glycolate anion: Isotope effects

    Journal of Chemical Physics, Vol. 107, Núm. 7, pp. 2407-2414

1996

  1. A comparison of two methods for direct tunneling dynamics: Hydrogen exchange in the glycolate anion as a test case

    Journal of Chemical Physics, Vol. 106, Núm. 10, pp. 3956-3964

1995

  1. Ab initio study of ground and excited state proton transfer in 2-(2′-hydroxyphenyl)benzoxazole

    Journal of Physical Chemistry, Vol. 99, Núm. 33, pp. 12456-12460

1994

  1. Ground- and excited-state tautomerism in 2-(3′-hydroxy-2′-pyridyl)benzimidazole

    Journal of Physical Chemistry, Vol. 98, Núm. 35, pp. 8666-8672

  2. Parametrization of a force field for studying some beta‐lactams

    Journal of Computational Chemistry, Vol. 15, Núm. 4, pp. 455-465

1993

  1. A Semi‐empirical Study of some Clavulanic Acid Derivatives in Relation to their Activity as β‐Lactamase Inhibitors

    Journal of Pharmacy and Pharmacology, Vol. 45, Núm. 1, pp. 25-29

  2. A semiempirical AM1 conformational study of 3'-substituted deoxythymidines

    Journal of Molecular Structure: THEOCHEM, Vol. 288, Núm. 3, pp. 207-214

1992

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

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