QM/MM simulation of liquid water with an adaptive quantum region

Noam Bernstein, Csilla Várnai, Iván Solt, Steven A. Winfield, Mike C. Payne, István Simon, Mónika Fuxreiter, Gábor Csányi
  • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry
  • DOI: 10.1039/c1cp22600b
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