Ab initiorandom structure searching

Structural stability of polymeric nitrogen: A first-principles investigation

(2010) Xiaoli Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Frequency distribution and selection of space groups in inorganic crystal chemistry

(2010) V. S. Urusov et al.   JOURNAL OF STRUCTURAL CHEMISTRY

Aluminium at terapascal pressures

(2010) Chris J. Pickard et al.   NATURE MATERIALS

Hypothetical low-energy chiral framework structure of group 14 elements

(2010) Chris J. Pickard et al.   PHYSICAL REVIEW B

Crystal structure prediction via particle-swarm optimization

(2010) Yanchao Wang et al.   PHYSICAL REVIEW B

Altered Reactivity and the Emergence of Ionic Metal Ordered Structures in Li-Cs at High Pressures

(2010) Xiuwen Zhang et al.   PHYSICAL REVIEW LETTERS

Equation of state and phase transition of deuterated ammonia monohydrate (ND3⋅D2O) measured by high-resolution neutron powder diffraction up to 500 MPa

(2009) A. Dominic Fortes et al.   JOURNAL OF CHEMICAL PHYSICS

On the hardness of a new boron phase, orthorhombic γ-B28

(2009) V. L. Solozhenko et al.   Journal of Superhard Materials

Crystal Structure of Ammonia Monohydrate Phase II

(2009) A. Dominic Fortes et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Direct observation of a pressure-induced metal-to-semiconductor transition in lithium

(2009) Takahiro Matsuoka et al.   NATURE

Ionic high-pressure form of elemental boron

(2009) Artem R. Oganov et al.   NATURE

Predicting solid compounds via global exploration of the energy landscape of solids on theab initiolevel without recourse to experimental information

(2009) J. Christian Schön et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Hydrogen/nitrogen/oxygen defect complexes in silicon from computational searches

(2009) Andrew J. Morris et al.   PHYSICAL REVIEW B

Post-cotunnite phase ofTeO2obtained from first-principles density-functional theory methods with random-structure searching

(2009) Gareth I. G. Griffiths et al.   PHYSICAL REVIEW B

Novel High Pressure Structures of Polymeric Nitrogen

(2009) Yanming Ma et al.   PHYSICAL REVIEW LETTERS

Dense Low-Coordination Phases of Lithium

(2009) Chris J. Pickard et al.   PHYSICAL REVIEW LETTERS

Superhard Semiconducting Optically Transparent High Pressure Phase of Boron

(2009) E. Yu. Zarechnaya et al.   PHYSICAL REVIEW LETTERS

Structures of Insulating Phases of Dense Lithium

(2009) Yansun Yao et al.   PHYSICAL REVIEW LETTERS

High-Pressure Phases of Nitrogen

(2009) Chris J. Pickard et al.   PHYSICAL REVIEW LETTERS

A little bit of lithium does a lot for hydrogen

(2009) E. Zurek et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Formation of transition metal hydrides at high pressures

(2009) Olga Degtyareva et al.   SOLID STATE COMMUNICATIONS

Computed Crystal Energy Landscapes for Understanding and Predicting Organic Crystal Structures and Polymorphism

(2008) Sarah (Sally) L. Price   ACCOUNTS OF CHEMICAL RESEARCH

Emergent reduction of electronic state dimensionality in dense ordered Li-Be alloys

(2008) Ji Feng et al.   NATURE

Highly compressed ammonia forms an ionic crystal

(2008) Chris J. Pickard et al.   NATURE MATERIALS

Crystal structure prediction from first principles

(2008) Scott M. Woodley et al.   NATURE MATERIALS

Structures at high pressure from random searching

(2008) C. J. Pickard et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Hydrogen/silicon complexes in silicon from computational searches

(2008) Andrew J. Morris et al.   PHYSICAL REVIEW B

Improved real-space genetic algorithm for crystal structure and polymorph prediction

(2008) N. L. Abraham et al.   PHYSICAL REVIEW B

Bulk aluminum at high pressure: A first-principles study

(2008) Michael J. Tambe et al.   PHYSICAL REVIEW B

Interstitial Electronic Localization

(2008) Bruno Rousseau et al.   PHYSICAL REVIEW LETTERS

Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

(2008) Alessandro Barducci et al.   PHYSICAL REVIEW LETTERS

Pressure-Induced Hydrogen-Dominant Metallic State in Aluminum Hydride

(2008) Igor Goncharenko et al.   PHYSICAL REVIEW LETTERS

Superconductivity in Hydrogen Dominant Materials: Silane

(2008) M. I. Eremets et al.   SCIENCE

Inorganic clathrate-II materials of group 14: synthetic routes and physical properties

(2007) M. Beekman et al.   JOURNAL OF MATERIALS CHEMISTRY