Crystal structure prediction supported by incomplete experimental data

Automated crystal structure solution from powder diffraction data: Validation of the first-principles-assisted structure solution method

(2017) Logan Ward et al.   PHYSICAL REVIEW MATERIALS

Crystal structure of the superconducting phase of sulfur hydride

(2016) Mari Einaga et al.   Nature Physics

The metallization and superconductivity of dense hydrogen sulfide

(2014) Yinwei Li et al.   JOURNAL OF CHEMICAL PHYSICS

Pressure-induced metallization of dense (H2S)2H2 with high-T c superconductivity

(2014) Defang Duan et al.   Scientific Reports

NMR Crystallography: Toward Chemical Shift-Driven Crystal Structure Determination of the β-Lactam Antibiotic Amoxicillin Trihydrate

(2013) Sérgio M. Santos et al.   CRYSTAL GROWTH & DESIGN

CALYPSO: A method for crystal structure prediction

(2012) Yanchao Wang et al.   COMPUTER PHYSICS COMMUNICATIONS

A hybrid computational–experimental approach for automated crystal structure solution

(2012) Bryce Meredig et al.   NATURE MATERIALS

Ab initiorandom structure searching

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

Crystal structure prediction via particle-swarm optimization

(2010) Yanchao Wang et al.   PHYSICAL REVIEW B

Crystal structure prediction from first principles

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