Determination of 4-connected framework crystal structures by simulated annealing
β Scribed by Deem, M. W.; Newsam, J. M.
- Book ID
- 109761766
- Publisher
- Nature Publishing Group
- Year
- 1989
- Tongue
- English
- Weight
- 355 KB
- Volume
- 342
- Category
- Article
- ISSN
- 0028-0836
- DOI
- 10.1038/342260a0
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The first ab initio method to predict crystal structures is presented. The packing problem is solved by attempting to find the global minimum of the potential energy function of the crystal, using Monte Carlo simulated annealing. To prevent the crystal from evaporating at high temperatures, the para
The ordered, low-temperature crystal structure of the pure enantiomer of camphor (C 10 H 16 O) has been solved from highresolution powder synchrotron X-ray di4raction data. The structure is orthorhombic, space group P2 1 2 1 2 1 , Z β«Ψβ¬ 8, with a β«Ψβ¬ 8.9277(2) A s , b β«Ψβ¬ 27.0359(5) A s , and c β«Ψβ¬