Proton transfer 200 years after von Grotthuss: insights from ab initio simulations.

  • Dominik Marx
  • Published 2006 in
    Chemphyschem : a European journal of chemical…


In the last decade, ab initio simulations and especially Car-Parrinello molecular dynamics have significantly contributed to the improvement of our understanding of both the physical and chemical properties of water, ice, and hydrogen-bonded systems in general. At the heart of this family of in silico techniques lies the crucial idea of computing the many… (More)


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