Theoretical prediction of a crystal structure.
AUTOR(ES)
Wawak, R J
RESUMO
The diffusion equation method of global minimization is applied to compute the crystal structure of S6, with no a priori knowledge about the system. The experimental lattice parameters and positions and orientations of the molecules in the unit cell are predicted correctly.
ACESSO AO ARTIGO
http://www.pubmedcentral.nih.gov/articlerender.fcgi?artid=39851Documentos Relacionados
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