Solvated excess protons in water: Quantum effects on the hydration structure

Dominik Marx, Mark E. Tuckerman, Michele Parrinello

Research output: Contribution to journalArticle

Abstract

The hydration of one excess proton in water under ambient conditions is investigated by means of atomistic computer simulations. The ab initia path integral technique employed takes into account nuclear quantum effects such as tunnelling and zero-point motion at finite temperatures. In addition, the interactions are calculated by 'on-the-fiy' electronic structure calculations in the framework of density functional theory.

Original languageEnglish (US)
Pages (from-to)A153-A159
JournalJournal of Physics: Condensed Matter
Volume12
Issue number8 A
DOIs
StatePublished - 2000

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

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