Publicaciones en colaboración con investigadores/as de KU Leuven (4)

2017

  1. Empirical Valence Bond Methods for Exploring Reaction Dynamics in the Gas Phase and in Solution

    Theory and Applications of the Empirical Valence Bond Approach: from Physical Chemistry to Chemical Biology (wiley), pp. 93-119

  2. Reaction and relaxation at surface hotspots: Using molecular dynamics and the energy-grained master equation to describe diamond etching

    Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 375, Núm. 2092

2015

  1. Non-equilibrium reaction and relaxation dynamics in a strongly interacting explicit solvent: F + CD3CN treated with a parallel multi-state EVB model

    Journal of Chemical Physics, Vol. 143, Núm. 4

  2. Prediction of enhanced solvent-induced enantioselectivity for a ring opening with a bifurcating reaction path

    Physical Chemistry Chemical Physics, Vol. 17, Núm. 13, pp. 8372-8381