Sampling Polymorphs of Ionic Solids using Random Superlattices

Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds

(2015) Romain Gautier et al.   Nature Chemistry

Relation between the Dynamics of Glassy Clusters and Characteristic Features of their Energy Landscape

(2014) Sandip De et al.   PHYSICAL REVIEW LETTERS

Why is anatase a better photocatalyst than rutile? - Model studies on epitaxial TiO2 films

(2014) Tim Luttrell et al.   Scientific Reports

Low-Energy Polymeric Phases of Alanates

(2013) Tran Doan Huan et al.   PHYSICAL REVIEW LETTERS

Synthesis and optical band gaps of alloyed Si–Ge type II clathrates

(2013) Lauryn L. Baranowski et al.   Journal of Materials Chemistry C

A hybrid computational–experimental approach for automated crystal structure solution

(2012) Bryce Meredig et al.   NATURE MATERIALS

Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications

(2012) Silvana Botti et al.   PHYSICAL REVIEW B

Prediction ofA2BX4metal-chalcogenide compounds via first-principles thermodynamics

(2012) X. Zhang et al.   PHYSICAL REVIEW B

Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies

(2012) Vladan Stevanović et al.   PHYSICAL REVIEW B

Ab initiorandom structure searching

(2011) Chris J Pickard et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Structural richness of ionic binary materials: An exploration of the energy landscape of magnesium oxide

(2011) Martijn A. Zwijnenburg et al.   PHYSICAL REVIEW B

Metadynamics

(2011) Alessandro Barducci et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Apparent Scarcity of Low-Density Polymorphs of Inorganic Solids

(2010) Martijn A. Zwijnenburg et al.   PHYSICAL REVIEW LETTERS

Crystal structure prediction from first principles

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