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Convergence Properties of Crystal Structure Prediction by Quasi-Random Sampling
[Image: see text] Generating sets of trial structures that sample the configurational space of crystal packing possibilities is an essential step in the process of ab initio crystal structure prediction (CSP). One effective methodology for performing such a search relies on low-discrepancy, quasi-ra...
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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2015
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4750085/ https://ncbi.nlm.nih.gov/pubmed/26716361 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b01112 |
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