Dokumente Fakultät für Chemie (inkl. GAUSS) nach Gutachter "Sheldrick, George M. Prof."
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The Role of Hydrogen Atoms and Thermal Displacement Parameters in Crystal Structure Refinement
(2017-04-03)This thesis investigates methods to analyze and predict the behavior of hydrogen atoms in crystal structures based on the limited data available from routine X-ray diffraction experiments. This is achieved by extracting ... -
New Applications of the Invariom Database
(2017-03-29)Three new applications of the Invariom database have been developed and discussed. All applications are in the field of chemical crystallography or molecular modeling. As prerequisite, the invariom database itself ... -
Assessment of Single Crystal X-ray Diffraction Data Quality
(2017-03-13)This PhD thesis focuses on single crystal X-ray diffraction data quality, the handling of systematic errors during data collection and the appropriate modelling of experimental charge density distributions. The development ...