Papers by Keyword: Crystal Structure Prediction

Abstract: Using density function theory (DFT), evolutionary simulations for crystal structure prediction, the most stable compositions of Mg₂Si in the pressure range 0–30 GPa were obtained. The DFT results reproduce experimentally observed pressure-induced phase transitions and predict a new high-pressure structure Cmcm (space group 63).

Abstract: Elementary to sophisticated approaches allow for crystal structure prediction from empirical and theoretical principles since a few decades. Some recent efforts in inorganic chemistry for the production and classification of structure-candidates are described. The discussion is focused on an incredibly huge list of hypothetical zeolites, more modest series of aluminum fluoride polymorphs, or titanosilicates (etc) build up from the exploration of a special topological class, the N-connected 3D frameworks.