Crystal Structure Prediction and its Application in Earth and Materials Sciences
Crystal Structure Prediction and its Application in Earth and Materials Sciences
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Constrained evolutionary algorithm for structure prediction of molecular crystals: methodology and applications
3 Constrained evolutionary algorithm for structure prediction of molecular crystals: methodology and applications
1 Introduction
2 Methodology
3 Tests and applications
3.1 Ice
3.2 Methane
3.3 Ammonia
3.4 Carbon dioxide
3.5 Benzene
3.6 Glycine
3.7 Butane-1,4-diammonium dibromide
3.8 Inorganic crystals
4 Discussion and conclusions
Crystal Structure Prediction and its Application in Earth and Materials Sciences