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)] | |||
[[Category: water]] | [[Category: water]] | ||
[[Category: models]] | [[Category: models]] | ||
Revision as of 13:43, 7 July 2016
The MB-pol model of water [1].
References
- 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)