25 Computer modelling of inorganic materials
Computer simulation has, over the last thirty years, developed into a new branch of science which links fundamental theory with experiment on complex systems. Simulation techniques are now used in all areas of physical, biological and engineering sciences. But in no field has the impact been greater than in Chemistry. Computational techniques can routinely calculate, with high accuracy, the structures and properties of complex molecules; polymer (especially biomolecular) modelling is a well established if challenging field; modelling is an indispensable tool in contemporary studies of liquids; and in solid state chemistry, as this review will show, simulation techniques are increasingly integrated with experimental synthetic and characterization studies.