Q-TIP4P/F model of water

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The q-TIP4P/F model [1] is a flexible version of the TIP4P/2005 model of water designed for use in path integral simulations.

Isotope effects

[2]

References

  1. ↑ Scott Habershon, Thomas E. Markland, and David E. Manolopoulos "Competing quantum effects in the dynamics of a flexible water model", Journal of Chemical Physics 131 024501 (2009)
  2. ↑ R. Ramírez and C. P. Herrero "Quantum path integral simulation of isotope effects in the melting temperature of ice Ih", Journal of Chemical Physics 133, 144511 (2010)
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