Symmetry and random sampling of symmetry independent configurations for the simulation of disordered solids

On the use of symmetry in configurational analysis for the simulation of disordered solids

(2013) Sami Mustapha et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Generating derivative structures at a fixed concentration

(2012) Gus L.W. Hart et al.   COMPUTATIONAL MATERIALS SCIENCE

Cation distribution and mixing thermodynamics in Fe/Ni thiospinels

(2012) Saima Haider et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase

(2012) Joost VandeVondele et al.   Journal of Chemical Theory and Computation

Mixing Thermodynamics of the Calcite-Structured (Mn,Ca)CO3Solid Solution: A Computer Simulation Study

(2011) Qi Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Substitutional and orientational disorder in organic crystals: a symmetry-adapted ensemble model

(2011) Matthew Habgood et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Generating derivative structures from multilattices: Algorithm and application to hcp alloys

(2009) Gus L. W. Hart et al.   PHYSICAL REVIEW B

Subsolidus phase relations in theCaCO3–MgCO3system predicted from the excess enthalpies of supercell structures with single and double defects

(2009) Victor L. Vinograd et al.   PHYSICAL REVIEW B

Bayesian approach to cluster expansions

(2009) Tim Mueller et al.   PHYSICAL REVIEW B

Realistic Models of Hydroxylated Amorphous Silica Surfaces and MCM-41 Mesoporous Material Simulated by Large-scale Periodic B3LYP Calculations

(2008) P. Ugliengo et al.   ADVANCED MATERIALS

Algorithm for generating derivative structures

(2008) Gus L. W. Hart et al.   PHYSICAL REVIEW B