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Number of items: 11.

Murdachaew, G; Mundy, C J; Schenter, G K; Laino, T; Hutter, J (2011). Semiempirical self-consistent polarization description of bulk water, the liquid-vapor interface, and cubic ice. Journal of Physical Chemistry. A, 115(23):6046-6053.

Mundy, C J; Kathmann, S M; Schenter, G K; Rousseau, R; VondeVondele, J; Hutter, J (2010). Toward an understanding of complex chemical systems. SciDAC Review, 17:10-21.

Schmidt, J; VandeVondele, J; Kuo, I F W; Sebastiani, D; Siepmann, J I; Hutter, J; Mundy, C J (2009). Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions. Journal of Physical Chemistry. B, 113(35):11959-11964.

McGrath, M J; Siepmann, J I; Kuo, I F W; Mundy, C J; VandeVondele, J; Hutter, J; Mohamed, F; Krack, M (2006). Simulating fluid-phase equilibria of water from first principles. Journal of Physical Chemistry. A, 110(2):640-646.

Todorova, T; Seitsonen, A P; Hutter, J; Kuo, I F W; Mundy, C J (2006). Molecular dynamics simulation of liquid water: Hybrid density functionals. Journal of Physical Chemistry. B, 110(8):3685-3691.

Tabacchi, G; Hutter, J; Mundy, C J (2005). A density-functional approach to polarizable models: A Kim-Gordon response density interaction potential for molecular simulations. Journal of Chemical Physics, 123(7):074108.

McGrath, M J; Siepmann, J I; Kuo, I F W; Mundy, C J; VandeVondele, J; Hutter, J; Mohamed, F; Krack, M (2005). Isobaric-isothermal Monte Carlo simulations from first principles: Application to liquid water at ambient conditions. ChemPhysChem, 6(9):1894-1901.

McGrath, M J; Siepmann, J I; Kuo, I F W; Mundy, C J; VandeVondele, J; Sprik, M; Hutter, J; Mohamed, F; Krack, M; Parrinello, M (2005). Toward a Monte Carlo program for simulating vapor–liquid phase equilibria from first principles. Computer Physics Communications, 169(1-3):289-294.

Kirchner, B; Hutter, J; Kuo, I F W; Mundy, C J (2004). Hydrophobic hydration from Car-Parrinello simulations. International Journal of Modern Physics. B, Condensed Matter Physics, Statistical Physics, Applied Physics, 18(14):1951-1962.

Kuo, I F W; Mundy, C J; McGrath, M J; Siepmann, I J; VandeVondele, J; Sprik, M; Hutter, J; Chen, B; Klein, M L; Mohamed, F; Krack, M; Parrinello, M (2004). Liquid water from first principles: investigation of different sampling approaches. Journal of Physical Chemistry. B, 108(34):12990-12998.

Tabacchi, G; Mundy, C J; Hutter, J; Parrinello, M (2002). Classical polarizable force fields parametrized from ab initio calculations. Journal of Chemical Physics, 117(4):1416-1433.

This list was generated on Tue Jul 25 13:19:18 2017 CEST.