Publications in collaboration with researchers from KU Leuven (3)

2017

  1. 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