Cra. Catlow et al., SIMULATING AND PREDICTING CRYSTAL-STRUCTURES, Proceedings - Royal Society. Mathematical and physical sciences, 442(1914), 1993, pp. 85
We summarize the computational techniques used in modelling crystal st
ructures. Special attention is paid to energy minimization methodologi
es and more sophisticated simulated annealing techniques. We describe
recent applications to the refinement of the structures of novel micro
porous catalysts and to the generation of the structures of the polymo
rphs of TiO2.