Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures

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

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

Role of nonlocal exchange in molecular crystals: The case of two proton-ordered phases of ice

(2011) Frédéric Labat et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

van der Waals density functional study of energetic, structural, and vibrational properties of small water clusters and iceIh

(2011) Brian Kolb et al.   PHYSICAL REVIEW B

Quantum nature of the hydrogen bond

(2011) X.-Z. Li et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Hydrogen bonds and O⋯O interactions in proton-ordered ices. DFT computations with periodic boundary conditions

(2010) M.V. Vener et al.   CHEMICAL PHYSICS LETTERS

Assessment of the performance of common density functional methods for describing the interaction energies of (H2O)6 clusters

(2010) F.-F. Wang et al.   JOURNAL OF CHEMICAL PHYSICS

A van der Waals density functional study of ice Ih

(2010) Ikutaro Hamada   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

New Phases of Water Ice Predicted at Megabar Pressures

(2010) Burkhard Militzer et al.   PHYSICAL REVIEW LETTERS

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

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

(2009) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate dipole polarizabilities for water clusters n=2–12 at the coupled-cluster level of theory and benchmarking of various density functionals

(2009) Jeff R. Hammond et al.   JOURNAL OF CHEMICAL PHYSICS

Tunneling and delocalization effects in hydrogen bonded systems: A study in position and momentum space

(2009) Joseph A. Morrone et al.   JOURNAL OF CHEMICAL PHYSICS

DFT and Local-MP2 Periodic Study of the Structure and Stability of Two Proton-Ordered Polymorphs of Ice

(2009) Alessandro Erba et al.   JOURNAL OF PHYSICAL CHEMISTRY 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

Importance of van der Waals Interactions in Liquid Water

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

Continuum variational and diffusion quantum Monte Carlo calculations

(2009) R J Needs et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Ice XV: A New Thermodynamically Stable Phase of Ice

(2009) Christoph G. Salzmann et al.   PHYSICAL REVIEW LETTERS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

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

Lattice match in density functional calculations: ice Ih vs. β-AgI

(2008) Peter J. Feibelman   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ground-State Properties of Crystalline Ice from Periodic Hartree-Fock Calculations and a Coupled-Cluster-Based Many-Body Decomposition of the Correlation Energy

(2008) Andreas Hermann et al.   PHYSICAL REVIEW LETTERS

Surface Energy and Surface Proton Order of IceIh

(2008) Ding Pan et al.   PHYSICAL REVIEW LETTERS