A hybrid computational–experimental approach for automated crystal structure solution

Structure of Lithium Peroxide

(2011) Maria K. Y. Chan et al.   Journal of Physical Chemistry Letters

Ab initiorandom structure searching

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

XtalOpt: An open-source evolutionary algorithm for crystal structure prediction

(2010) David C. Lonie et al.   COMPUTER PHYSICS COMMUNICATIONS

Magnesium Imide: Synthesis and Structure Determination of an Unconventional Alkaline Earth Imide from Decomposition of Magnesium Amide

(2010) Francesco Dolci et al.   INORGANIC CHEMISTRY

Lithium−Air Battery: Promise and Challenges

(2010) G. Girishkumar et al.   Journal of Physical Chemistry Letters

How to quantify energy landscapes of solids

(2009) Artem R. Oganov et al.   JOURNAL OF CHEMICAL PHYSICS

Crystal Structure of Ammonia Monohydrate Phase II

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

High-pressure phase and transition phenomena in ammonia boraneNH3BH3from x-ray diffraction, Landau theory, andab initiocalculations

(2009) Yaroslav Filinchuk et al.   PHYSICAL REVIEW B

Formation of transition metal hydrides at high pressures

(2009) Olga Degtyareva et al.   SOLID STATE COMMUNICATIONS

Experimental visualization of lithium diffusion in Li x FePO4

(2008) Shin-ichi Nishimura et al.   NATURE MATERIALS

Prototype electrostatic ground state approach to predicting crystal structures of ionic compounds: Application to hydrogen storage materials

(2008) E. H. Majzoub et al.   PHYSICAL REVIEW B

Crystal structure of the pressure-induced metallic phase of SiH4 from ab initio theory

(2008) D. Y. Kim et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Superconductivity in Hydrogen Dominant Materials: Silane

(2008) M. I. Eremets et al.   SCIENCE