Publicacions en col·laboració amb investigadors/es de Instituto de Química Física Rocasolano (4)

2014

  1. A survey of the parallel performance and accuracy of Poisson solvers for electronic structure calculations

    Journal of Computational Chemistry, Vol. 35, Núm. 6, pp. 427-444

2012

  1. Excited states of the green fluorescent protein chromophore: Performance of ab initio and semi-empirical methods

    Physica Status Solidi (B) Basic Research, Vol. 249, Núm. 2, pp. 392-400

  2. Non-adiabatic effects within a single thermally averaged potential energy surface: Thermal expansion and reaction rates of small molecules

    Journal of Chemical Physics, Vol. 137, Núm. 22

2010

  1. Ab initio molecular dynamics on the electronic Boltzmann equilibrium distribution

    New Journal of Physics, Vol. 12