Theoretical prediction of a crystal structure.
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.
Wawak
R J
RJ
Baker Laboratory of Chemistry, Cornell University, Ithaca, NY 14853-1301, USA.
Gibson
K D
KD
Liwo
A
A
Scheraga
H A
HA