Publicacións nas que colabora con Rubén Meana Pañeda (14)

2024

  1. Polyrate 2023: A computer program for the calculation of chemical reaction rates for polyatomics. New version announcement

    Computer Physics Communications, Vol. 294

2017

  1. Anharmonicity of Coupled Torsions: The Extended Two-Dimensional Torsion Method and Its Use to Assess More Approximate Methods

    Journal of Chemical Theory and Computation, Vol. 13, Núm. 8, pp. 3478-3492

2014

  1. Accounting for conformational flexibility and torsional anharmonicity in the H + CH3CH2OH hydrogen abstraction reactions: A multi-path variational transition state theory study

    Journal of Chemical Physics, Vol. 140, Núm. 17

2012

  1. Erratum: Tunneling and conformational flexibility play critical roles in the isomerization mechanism of vitamin D (Journal of the American Chemical Society (2012) 134 (346-354) DOI: 10.1021/ja2077075)

    Journal of the American Chemical Society

  2. Tunneling and conformational flexibility play critical roles in the isomerization mechanism of vitamin D

    Journal of the American Chemical Society, Vol. 134, Núm. 1, pp. 346-354

2011

  1. Dynamics study of hydrogen transfer reactions by variational transition state theory

    Dynamics study of hydrogen transfer reactions by variational transition state theory

  2. 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

  3. High-level direct-dynamics variational transition state theory calculations including multidimensional tunneling of the thermal rate constants, branching ratios, and kinetic isotope effects of the hydrogen abstraction reactions from methanol by atomic hydrogen

    Journal of Chemical Physics, Vol. 134, Núm. 9

2010

  1. Direct dynamics implementation of the least-action tunneling transmission coefficient. Application to the CH4/CD3H/CD4 + CF3 abstraction reactions

    Journal of Chemical Theory and Computation, Vol. 6, Núm. 10, pp. 3015-3025

  2. Least-action tunneling transmission coefficient for polyatomic reactions

    Journal of Chemical Theory and Computation, Vol. 6, Núm. 1, pp. 6-17

  3. Tunneling Transmission Coefficients: Toward More Accurate and Practical Implementations

    Challenges and Advances in Computational Chemistry and Physics (Springer), pp. 481-500

2008

  1. Mechanisms of double proton transfer. Theory and applications

    Zeitschrift fur Physikalische Chemie, Vol. 222, Núm. 8-9, pp. 1291-1309

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. Symmetry numbers and chemical reaction rates

    Theoretical Chemistry Accounts, Vol. 118, Núm. 4, pp. 813-826