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Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations

Marx, Dominik

Chemphyschem, 2006-09, Vol.7 (9), p.1848-1870 [Periódico revisado por pares]

Weinheim: WILEY-VCH Verlag

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  • Título:
    Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations
  • Autor: Marx, Dominik
  • Assuntos: Ab initio calculations ; Atomic and molecular physics ; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) ; Electronic structure of atoms, molecules and their ions: theory ; Exact sciences and technology ; hydrogen bonds ; isotope effects ; molecular dynamics ; Molecular dynamics and other numerical methods ; Physics ; proton transport
  • É parte de: Chemphyschem, 2006-09, Vol.7 (9), p.1848-1870
  • Notas: VW-Stiftung
    DFG
    HLRS
    ark:/67375/WNG-0T1NP1R3-W
    ArticleID:CPHC200600128
    NIC
    istex:3A2E9B972BF5EEA39261CED0ACD13230A7985E48
    FCI
    SSCK
    AVH
    German Supercomputer Centers
    This Review is dedicated to Max Wolfsberg, Karl Heinzinger, Kurt Binder and Michele Parrinello.
    HLRB
    RUB
    DAAD
    ObjectType-Article-1
    SourceType-Scholarly Journals-1
    ObjectType-Feature-2
    content type line 23
  • Descrição: 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‐body interactions by solving the electronic structure problem “on the fly” as the simulation proceeds, which circumvents the need for pre‐parameterized potential models. In particular, the field of proton transfer in hydrogen‐bonded networks greatly benefits from these technical advances. Here, several systems of seemingly quite different nature and of increasing complexity, such as Grotthuss diffusion in water, excited‐state proton‐transfer in solution, phase transitions in ice, and protonated water networks in the membrane protein bacteriorhodopsin, are discussed in the realms of a unifying viewpoint. Ubiquitous proton transfer reactions in hydrogen‐bonded networks are at the heart of a wealth of phenomena that connect chemistry to both physics and biology at the molecular level. Finite‐temperature ab initio or Car–Parrinello simulations play a vital role in helping to understand these phenomena. In this Review, a selection of such studies is discussed.
  • Editor: Weinheim: WILEY-VCH Verlag
  • Idioma: Inglês
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