Crystal structure determination from unindexed powder diffraction patterns: heavy atom location
When a compound does not form crystals suitable for single-crystal X-ray
diffraction, it may be possible to determine its structure from powder
diffraction data. Unfortunately, current methods fail in over 50% of all cases.
In this project new pattern recognition techniques are applied, in combination
with global optimization methods, to enhance the power of methods for
structure determination from powder data, hopefully widening their application
In collaboration with the department of Analytical Chemistry, we have recently started to improve the first step in structure analysis from powder data, the determination of cell parameters (powder indexing). Integration with the structure determination step, the goal of this project, offers much of room for further improvements.
Powder diffraction, structure analysis, X-ray diffraction, optimization, pattern matching, programming
Chemical Crystallography/ Analytical Chemistry: Method development
When you are interested in this student project please contact: