Simulations of inorganic crystal structures: Recent advances in structure elucidation

The aim of this paper is to show some recent developments of simulation approaches in the structure elucidation of inorganic crystalline compounds, highlighting at each step their role either as a complementary technique or as a tool to anticipate structure/properties relationships or even to imagine new inorganic architectures. Specific examples are taken in the area of zeolites to illustrate the use of energy minimizations and (N, V, T) Monte Carlo techniques as a complement to experimental diffraction approaches, typically for the disordered placement of extra-framework species (cations, water molecules). In the still extending area of the synthesis of templated open-framework inorganic structures, we show that lattice energy minimizations may possibly be used to estimate or even anticipate the structures and energetics of the related template-free structures. A third section tackles the development of more sophisticated methods for the computational design of not-yet-synthesized structures using building block concepts.