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  • Title: Communication: The effect of dispersion corrections on the melting temperature of liquid water.
    Author: Yoo S, Xantheas SS.
    Journal: J Chem Phys; 2011 Mar 28; 134(12):121105. PubMed ID: 21456638.
    Abstract:
    The melting temperature (T(m)) of liquid water with the Becke-Lee-Yang-Parr (BLYP) density functional including dispersion corrections (BLYP-D) and the Thole-type, version 3 (TTM3-F) ab-initio based flexible, polarizable classical potential is reported via constant pressure and constant enthalpy (NPH) molecular dynamics simulations of an ice I(h)-liquid coexisting system. Dispersion corrections to BLYP lower T(m) to about 360 K, a large improvement over the value of T(m) > 400 K previously obtained with the original BLYP functional under the same simulation conditions. For TTM3-F, T(m) = 248 K from classical molecular dynamics simulations.
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