Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: The importance of monomer deformations

On the phase diagram of water with density functional theory potentials: The melting temperature of ice Ih with the Perdew–Burke–Ernzerhof and Becke–Lee–Yang–Parr functionals

(2009) Soohaeng Yoo et al.   JOURNAL OF CHEMICAL PHYSICS

AM05 Density Functional Applied to the Water Molecule, Dimer, and Bulk Liquid†

(2009) Ann E. Mattsson et al.   Journal of Chemical Theory and Computation

Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car−Parrinello-like Approach

(2009) Thomas D. Kühne et al.   Journal of Chemical Theory and Computation

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

Importance of van der Waals Interactions in Liquid Water

(2009) I-Chun Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electron Donation in the Water-Water Hydrogen Bond

(2008) Rustam Z. Khaliullin et al.   CHEMISTRY-A EUROPEAN JOURNAL

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions

(2008) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS

The vibrational proton potential in bulk liquid water and ice

(2008) C. J. Burnham et al.   JOURNAL OF CHEMICAL PHYSICS

Hartree–Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals

(2008) Benjamin G. Janesko et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio molecular dynamics using hybrid density functionals

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

Assessment of the Accuracy of Density Functionals for Prediction of Relative Energies and Geometries of Low-Lying Isomers of Water Hexamers

(2008) Erin E. Dahlke et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On “the complete basis set limit” and plane-wave methods in first-principles simulations of water

(2008) Susan B. Rempe et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nuclear Quantum Effects in Water

(2008) Joseph A. Morrone et al.   PHYSICAL REVIEW LETTERS