MB-pol: Difference between revisions
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The '''MB-pol''' model of [[water]] <ref>[http://pubs.acs.org/doi/abs/10.1021/ct400863t V. Babin, C. Leforestier, and F. Paesani, " Development of a “first principles" water potential with flexible monomers: Dimer potential energy surface, VRT spectrum, and second virial coefficient", Journal of Chemical Theory and Computation '''9''' pp. 5395-5403 (2013)]</ref>. | |||
==References== | ==References== | ||
*[http://pubs.acs.org/doi/abs/10.1021/ct300913g G.R. Medders, V. Babin, and F. Paesani, " A critical assessment of two-body and three-body interactions in water" | <references/> | ||
;Related reading | |||
*[http://pubs.acs.org/doi/abs/10.1021/ct500079y V. Babin, G.R. Medders, and F. Paesani, " Development of a “first principles" water potential with flexible monomers. II: Trimer potential energy surface, third virial coefficient, and small clusters" | *[http://pubs.acs.org/doi/abs/10.1021/ct300913g G.R. Medders, V. Babin, and F. Paesani, "A critical assessment of two-body and three-body interactions in water", Journal of Chemical Theory and Computation J. Chem. Theory Comput. '''9''' pp. 1103-1114 (2013)] | ||
*[http://pubs.acs.org/doi/abs/10.1021/ct5004115 G.R. Medders, V. Babin, and F. Paesani, " Development of a “first principles" water potential with flexible monomers. III: Liquid phase properties" | *[http://pubs.acs.org/doi/abs/10.1021/ct500079y V. Babin, G.R. Medders, and F. Paesani, "Development of a “first principles" water potential with flexible monomers. II: Trimer potential energy surface, third virial coefficient, and small clusters", Journal of Chemical Theory and Computation '''10''' 1599-1607 (2014)] | ||
*[http://pubs.acs.org/doi/abs/10.1021/ct501131j G.R. Medders, and F. Paesani, " Infrared and Raman spectroscopy of liquid water through “first principles" many-body molecular dynamics" | *[http://pubs.acs.org/doi/abs/10.1021/ct5004115 G.R. Medders, V. Babin, and F. Paesani, "Development of a “first principles" water potential with flexible monomers. III: Liquid phase properties", Journal of Chemical Theory and Computation '''10''' pp. 2906-2910 (2014)] | ||
*[http://pubs.acs.org/doi/abs/10.1021/ct501131j G.R. Medders, and F. Paesani, " Infrared and Raman spectroscopy of liquid water through “first principles" many-body molecular dynamics", Journal of Chemical Theory and Computation '''11''' pp. 1145-1154 (2015)] | |||
*[http://dx.doi.org/10.1063/1.4967719 Sandeep K. Reddy, Shelby C. Straight, Pushp Bajaj, C. Huy Pham1, Marc Riera, Daniel R. Moberg, Miguel A. Morales, Chris Knight, Andreas W. Götz and Francesco Paesani "On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice", Journal of Chemical Physics '''145''' 194504 (2016)] | |||
[[Category: water]] | [[Category: water]] | ||
[[Category: models]] | [[Category: models]] | ||
Latest revision as of 13:52, 22 November 2016
The MB-pol model of water [1].
References[edit]
- Related reading
- G.R. Medders, V. Babin, and F. Paesani, "A critical assessment of two-body and three-body interactions in water", Journal of Chemical Theory and Computation J. Chem. Theory Comput. 9 pp. 1103-1114 (2013)
- V. Babin, G.R. Medders, and F. Paesani, "Development of a “first principles" water potential with flexible monomers. II: Trimer potential energy surface, third virial coefficient, and small clusters", Journal of Chemical Theory and Computation 10 1599-1607 (2014)
- G.R. Medders, V. Babin, and F. Paesani, "Development of a “first principles" water potential with flexible monomers. III: Liquid phase properties", Journal of Chemical Theory and Computation 10 pp. 2906-2910 (2014)
- G.R. Medders, and F. Paesani, " Infrared and Raman spectroscopy of liquid water through “first principles" many-body molecular dynamics", Journal of Chemical Theory and Computation 11 pp. 1145-1154 (2015)
- Sandeep K. Reddy, Shelby C. Straight, Pushp Bajaj, C. Huy Pham1, Marc Riera, Daniel R. Moberg, Miguel A. Morales, Chris Knight, Andreas W. Götz and Francesco Paesani "On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice", Journal of Chemical Physics 145 194504 (2016)