Structure determination of organic molecules from diffraction data by simulated annealing
Document Type
Article
Publication Date
1-1-2001
Abstract
We study simulated annealing techniques for crystal structure determination from diffraction data. We demonstrate that for this problem the efficiency of simulated annealing can be systematically improved by an iterative simulation protocol. Our approach is tested for the example of 9-(methylamino)-1 H-phenalen-1-one-1, 4-dioxan-2-yl hydroperoxide solvate [formula presented] © 2001 The American Physical Society.
Publication Title
Physical Review E
Recommended Citation
Hsu, H.,
Hansmann, U.,
&
Lin, S.
(2001).
Structure determination of organic molecules from diffraction data by simulated annealing.
Physical Review E,
64(5), 6.
http://doi.org/10.1103/PhysRevE.64.056707
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/10065