Publicacións en colaboración con investigadores/as de University of Minnesota (14)

2023

  1. Doping the Undopable: Hybrid Molecular Beam Epitaxy Growth, n-Type Doping, and Field-Effect Transistor Using CaSnO3

    ACS nano, Vol. 17, Núm. 17, pp. 16912-16922

2018

  1. Kinetics of the Methanol Reaction with OH at Interstellar, Atmospheric, and Combustion Temperatures

    Journal of the American Chemical Society, Vol. 140, Núm. 8, pp. 2906-2918

  2. Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules

    Computer Physics Communications, Vol. 232, pp. 190-205

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

2011

  1. 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

2007

  1. Symmetry numbers and chemical reaction rates

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

  2. Variational transition state theory with multidimensional tunneling

    Reviews in Computational Chemistry, Vol. 23, pp. 125-232

2006

  1. Modeling the kinetics of bimolecular reactions

    Chemical Reviews, Vol. 106, Núm. 11, pp. 4518-4584

2005

  1. A new algorithm for efficient direct dynamics calculations of large-curvature tunneling and its application to radical reactions with 9-15 atoms

    Journal of Chemical Theory and Computation, Vol. 1, Núm. 6, pp. 1063-1078

2002

  1. Interpolated algorithm for large-curvature tunneling calculations of transmission coefficients for variational transition state theory calculations of reaction rates

    Journal of Physical Chemistry A, Vol. 106, Núm. 19, pp. 4957-4960

2001

  1. Improved algorithm for corner-cutting tunneling calculations

    Journal of Chemical Physics, Vol. 114, Núm. 4, pp. 1491-1496