Hauptseminar Multiscale Simulations SS 2016/Ab initio molecular dynamics: Proton transport in water

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Date
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Topic
Ab initio molecular dynamics: Proton transfer in water
Speaker
tba
Tutor
Frank Uhlig

Contents

Literature

AIMD

  • Kirchner, B; di Dio, P.J.; Hutter, J; Top Curr Chem. 307, 109-53. (2012); doi:10.1007/128_2011_195
  • Hutter, J. et al.; Wiley Interdisciplinary Reviews: Computational Molecular Science 4, 15-25 (2014); doi:10.1002/wcms.1159
  • Marx, D and Hutter, J; Ab-initio Molecular Dynamics: Theory and Implementation In: Modern Methods and Algorithms of Quantum Chemistry, ed. by J. Grotendorst. Forschungszentrum Jülich, chap. 13, pp. 301-449.; link

Proton-transfer in water

Proton-transfer in phosphoric acid and in general