𝔖 Bobbio Scriptorium
✦   LIBER   ✦

CALYPSO: A method for crystal structure prediction

✍ Scribed by Yanchao Wang; Jian Lv; Li Zhu; Yanming Ma

Book ID
111864156
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
899 KB
Volume
183
Category
Article
ISSN
0010-4655

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Crystal structure prediction for enilura
Crystal structure prediction for eniluracil
✍ Mark Sacchetti; Peter G. Varlashkin; Stacey T. Long; Robert W. Lancaster πŸ“‚ Article πŸ“… 2001 πŸ› John Wiley and Sons 🌐 English βš– 244 KB

State-of-the-art molecular modeling tools were used to predict the crystal structure of eniluracil, a compound for which it has not been possible to grow a single crystal. Two methods were used, one that incorporates molecular structure and powder X-ray diffraction data and another that employs mole

Progress in Crystal Structure Prediction
Progress in Crystal Structure Prediction
✍ Dr. John Kendrick; Dr. Frank J. J. Leusen; Dr. Marcus A. Neumann; Dr. Jacco vanβ€… πŸ“‚ Article πŸ“… 2011 πŸ› John Wiley and Sons 🌐 English βš– 722 KB

## Abstract The results of the application of a density functional theory method incorporating dispersive corrections in the 2010 crystal structure prediction blind test are reported. The method correctly predicted four out of the six experimental structures. Three of the four correct predictions w