THEORETICAL PREDICTION OF A CRYSTAL-STRUCTURE

Authors
WAWAK RJ GIBSON KD LIWO A SCHERAGA HA
Citation
Rj. Wawak et al., THEORETICAL PREDICTION OF A CRYSTAL-STRUCTURE, Proceedings of the National Academy of Sciences of the United Statesof America, 93(5), 1996, pp. 1743-1746
Citations number
24
Categorie Soggetti
Multidisciplinary Sciences
Journal title
Proceedings of the National Academy of Sciences of the United Statesof America → ACNP
ISSN journal
00278424
Volume
93
Issue
5
Year of publication
1996
Pages
1743 - 1746
Database
ISI
SICI code
0027-8424(1996)93:5<1743:TPOAC>2.0.ZU;2-H
Abstract
The diffusion equation method of global minimization is applied to com pute the crystal structure of S-6, with no a priori knowledge about th e system. The experimental lattice parameters and positions and orient ations of the molecules in the unit cell are predicted correctly.