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Number of items: 6.

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.

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.

VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; Hutter, J (2005). QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. Computer Physics Communications, 167(2):103-128.

VandeVondele, J; Mohamed, F; Krack, M; Hutter, J; Sprik, M; Parrinello, M (2005). The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water. Journal of Chemical Physics, 122(1):014515.

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.

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.

This list was generated on Mon Oct 23 17:50:38 2017 CEST.