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Computer Physics Communications, ISSN 0010-4655, 2006, Volume 175, Issue 11, pp. 713 - 720
We approach the problem of computational crystal structure prediction, implementing an evolutionary algorithm—USPEX (Universal Structure Predictor:... 
Ab initio | Evolutionary algorithm | Free energy | Crystal structure prediction | MGSIO3 | CACO3 | SIMULATION | PHYSICS, MATHEMATICAL | evolutionary algorithm | GENETIC ALGORITHM | TRANSITION | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | crystal structure prediction | free energy | CHEMISTRY | OPTIMIZATION | POST-PEROVSKITE PHASE | Algorithms | Geology | Structure | Crystals
Journal Article
Computer Physics Communications, ISSN 0010-4655, 10/2012, Volume 183, Issue 10, pp. 2063 - 2070
Journal Article
Proteins: Structure, Function, and Bioinformatics, ISSN 0887-3585, 02/2010, Volume 78, Issue 2, pp. 365 - 380
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 09/2019, Volume 25, Issue 49, pp. 11528 - 11537
Despite numerous experimental studies since 1824, the binary copper(I) fluoride remains unknown. A crystal structure prediction has been carried out for CuF... 
density functional calculations | copper | structure elucidation | semiconductors | fluorides | CU-I | FREQUENCIES | CRYSCOR | CHEMISTRY, MULTIDISCIPLINARY | Fluoride treatment | Algorithms | Semiconductors | Analysis | Crystals | Fluorides | Structure | Substructures | Perturbation theory | Fluoride | Energy | Predictions | Evolutionary algorithms | Copper | Crystal structure | Genetic algorithms
Journal Article
Nature Materials, ISSN 1476-1122, 12/2008, Volume 7, Issue 12, pp. 937 - 946
Journal Article
International Journal of Pharmaceutics, ISSN 0378-5173, 2011, Volume 418, Issue 2, pp. 187 - 198
Journal Article