Crystal structure prediction
Crystal structure prediction is the calculation of the crystal structure of solids from first principles. Reliable methods of predicting the crystal structure of a compound, based only on its molecular structure, has been a goal of the physical sciences since the 1950s.[1]
History
The crystal structures of simple ionic solids have long been rationalised in terms of Pauling's rules, first set out in 1929 by Linus Pauling.[2]
References
- ^ Gautam R. Desiraju (2002). "Cryptic crystallography". Nature Materials. 1: 77–79. doi:10.1038/nmat726.
- ^ Linus Pauling (1929). "The principles determining the structure of complex ionic crystals". J. Am. Chem. Soc. 51 (4): 1010–1026. doi:10.1021/ja01379a006.