Publikationen in Zusammenarbeit mit Forschern von SLAC National Accelerator Laboratory (7)

2017

  1. Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated: Ab initio exciton model

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 23, pp. 14924-14936

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

  3. Theoretical Chemical Kinetics in Tropospheric Chemistry: Methodologies and Applications

    Chemical Reviews, Vol. 115, Núm. 10, pp. 4063-4114

  4. Vibrational relaxation and microsolvation of df after f-atom reactions in polar solvents

    Science, Vol. 347, Núm. 6221, pp. 530-533

2014

  1. Ab initio nonadiabatic dynamics of multichromophore complexes: A scalable graphical-processing-unit-accelerated exciton framework

    Accounts of Chemical Research, Vol. 47, Núm. 9, pp. 2857-2866

  2. Molecular simulations and visualization: Introduction and overview

    Faraday Discussions, Vol. 169, pp. 9-22