News From the Field
Longstanding bottleneck in crystal structure prediction solved
September 26, 2014
This material is available primarily for archival purposes. Telephone numbers or other contact information may be out of date; please see current contact information at media contacts.The various patterns that atoms of a solid material can adopt, called crystal structures, can have a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.Full Story
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