Publications in collaboration with researchers from 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