Powder diffraction+computational methods

Abstract

It is proposed that the application of computational methods provides an attractive route towards structures, whose accuracy is well-comparable to that typical for single crystal standards. Although theoretical calculations and powder diffraction seemingly represent completely disjunctive sets, it is demonstrated that they could meet at three stages of structure analysis from powders - initial model building, structure refinement and crystal chemical analysis. © 2012 Springer Science+Business Media Dordrecht.