Longstanding bottleneck in crystal structure prediction solved

25 septiembre 2014

The various patterns that atoms of a solid material can adopt, called crystal structures, can have a huge impact on its properties. Being able to accurately predict the most stable crystal structure for a material has been a longstanding challenge for scientists. Researchers calculated the lattice energy of benzene, a simple yet important molecule in pharmaceutical and energy research, to sub-kilojoule per mole accuracy — a level of certainty that allows polymorphism to be resolved.
http://feeds.sciencedaily.com/~r/sciencedaily/~3/iBhlgmyx0OA/140925150820.htm

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