The top documents tagged [crystal structure prediction]

Artem R. Oganov- High-Pressure Crystallogaphy

Computers in Chemistry Dr John Mitchell & Rosanna Alderson University of St Andrews.

Annual Review of Physical Chemistry Volume 66 issue 1 2015 [doi 10.1146%2Fannurev-physchem-040214-121452] Thakur, Tejender S.; Dubey, Ritesh; Desiraju, Gautam R. -- Crystal Structure

Computers in Chemistry Dr John Mitchell University of St Andrews.

4. Modeling 3D-periodic systems Cut-off radii, charges groups Ewald summation Growth units, bonds, attachment energy Predicting crystal structures.

Hydrogen and Lithium Rich Solids Under Pressure Eva Zurek, SUNY at Buffalo, DMR 1005413

4. Modeling 3D-periodic systems