Proton ordering in cubic ice and hexagonal ice; a potential new ice phase—XIc

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

Large variation of vacancy formation energies in the surface of crystalline ice

(2011) M. Watkins et al.   NATURE MATERIALS

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

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

Surface energy and surface proton order of the ice Ih basal and prism surfaces

(2010) Ding Pan et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Isomorphism between ice and silica

(2010) Gareth A. Tribello et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Studies of water and ice in hydrophilic and hydrophobic mesoporous silicas: pore characterisation and phase transformations

(2010) Jahwar Jelassi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Freezing, melting and structure of ice in a hydrophilic nanopore

(2010) Emily B. Moore et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Water Freezes Differently on Positively and Negatively Charged Surfaces of Pyroelectric Materials

(2010) D. Ehre et al.   SCIENCE

Periodic density functional theory and local-MP2 study of the librational modes of Ice XI

(2009) Alessandro Erba et al.   JOURNAL OF CHEMICAL PHYSICS

Continuum variational and diffusion quantum Monte Carlo calculations

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

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi 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

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

Hydrogen bond ordering in ice V and the transition to ice XIII

(2008) Chris Knight et al.   JOURNAL OF CHEMICAL PHYSICS

Metadynamics simulations of ice nucleation and growth

(2008) D. Quigley 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

Surface Energy and Surface Proton Order of IceIh

(2008) Ding Pan et al.   PHYSICAL REVIEW LETTERS