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Communication: The effect of dispersion corrections on the melting temperature of liquid water
22. J. Schmidt, J. VandeVondele, I. F. W. Kuo, D. Sebastiani, J. I. Siepmann, J. Hutter, and C. J. Mundy, J. Phys. Chem. B 113, 11959 (2009).
40. U. Landman, W. D. Luedtke, R. N. Barnett, C. L. Cleveland, M. W. Ribarsky, E. Arnold, S. Ramesh, H. Baumgart, A. Martinez, and B. Khan, Phys. Rev. Lett. 56, 155 (1986).
51. D. Frenkel and B. Smit, Understanding Molecular Simulation From Algorithms to Applications (Academic, San Diego, 2001).
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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 iceI 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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