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Selected results of department 19

SUPERFLIP - program for solution of crystal structures by charge flipping

The computer program Superflip is an implementation of the charge flipping algorithm for solution of the phase problem in crystallography. Its unique feature is the ability to solve structures in arbitrary dimensions, allowing thus for solution of aperiodic structures and quasicrystals. These structures, especially strongly modulated ones, were previously solvable only with great effort or not solvable at all. Availability of the Superflip was thus an important breakthrough in the field of aperiodic crystals. The whole text »

Hardness from the first principles

A new concept has been developed expressing the hardness of covalent and ionic crystals by means of charge density and local structure of matter, and, therefore, hardness is determined by first-principles calculations. For the first time, the expression for hardness related to crystal orientation is proposed, because calculations use strength of bonds and take into account the directions of inter-atomic bonds. The whole text »

Crystallographic computing system JANA2006

Jana2006 follows up the previous versions Jana2000, Jana98 and Jana96. It is a mature crystallographic computing system for solution, refinement and interpretation of structures periodic in three or more dimensions from diffraction data. With 1500 registered users Jana is used worldwide for calculation of modulated, composite or otherwise difficult compounds and represents de facto standard in these fields. Jana2006 contains an important innovation that it can combine powder and single crystal data for refinement against the same structure. The whole text »