Structural Properties of Liquid Water and Ice Ih from Ab-Initio Molecular Dynamics with a Non-Local Correlation Functional

Hexagonal ice stability and growth in the presence of glyoxal and secondary organic aerosols

(2014) Vangelis Daskalakis et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Efficient Linear-Scaling Density Functional Theory for Molecular Systems

(2013) Rustam Z. Khaliullin et al.   Journal of Chemical Theory and Computation

Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory

(2013) Mauro Del Ben et al.   Journal of Physical Chemistry Letters

Assessment of density functional theory to calculate the phase transition pressure of ice

(2012) Ohki Kambara et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density, structure, and dynamics of water: The effect of van der Waals interactions

(2011) Jue Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals

(2011) Cui Zhang et al.   Journal of Chemical Theory and Computation

Dynamical Properties of Hydrogen Sulphide Motion in its Clathrate Hydrate from Ab Initio and Classical Isobaric−Isothermal Molecular Dynamics

(2011) Niall J. English et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

(2009) Jochen Schmidt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes

(2009) Guillermo Román-Pérez et al.   PHYSICAL REVIEW LETTERS

Ab initio molecular dynamics using hybrid density functionals

(2008) Manuel Guidon et al.   JOURNAL OF CHEMICAL PHYSICS