Stable structures of He andH2Oat high pressure

Perspective: Crystal structure prediction at high pressures

(2014) Yanchao Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Reactions of xenon with iron and nickel are predicted in the Earth's inner core

(2014) Li Zhu et al.   Nature Chemistry

Solubility of Helium in Ice Ih at Pressures up to 2000 bar: Experiment and Calculations

(2013) Andrey V. Ildyakov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Reactivity of Xenon with Ice at Planetary Conditions

(2013) Chrystèle Sanloup et al.   PHYSICAL REVIEW LETTERS

CALYPSO: A method for crystal structure prediction

(2012) Yanchao Wang et al.   COMPUTER PHYSICS COMMUNICATIONS

The properties of hydrogen and helium under extreme conditions

(2012) Jeffrey M. McMahon et al.   REVIEWS OF MODERN PHYSICS

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

Two- and three-dimensional extended solids and metallization of compressed XeF2

(2010) Minseob Kim et al.   Nature Chemistry

Crystal structure prediction via particle-swarm optimization

(2010) Yanchao Wang et al.   PHYSICAL REVIEW B

New Phases of Water Ice Predicted at Megabar Pressures

(2010) Burkhard Militzer et al.   PHYSICAL REVIEW LETTERS

Chemical accuracy for the van der Waals density functional

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

Transparent dense sodium

(2009) Yanming Ma et al.   NATURE

High-pressure phases, vibrational properties, and electronic structure ofNe(He)2andAr(He)2: A first-principles study

(2009) C. Cazorla et al.   PHYSICAL REVIEW B

Critic: a new program for the topological analysis of solid-state electron densities

(2008) A. Otero-de-la-Roza et al.   COMPUTER PHYSICS COMMUNICATIONS

First-principles calculations of the ferroelastic transition between rutile-type andCaCl2-typeSiO2at high pressures

(2008) Atsushi Togo et al.   PHYSICAL REVIEW B