| dc.contributor.advisor | Sheldrick, George M. Prof. Dr. | |
| dc.contributor.author | Lübben, Jens | |
| dc.date.accessioned | 2017-04-03T08:02:46Z | |
| dc.date.available | 2017-04-03T08:02:46Z | |
| dc.date.issued | 2017-04-03 | |
| dc.identifier.uri | http://hdl.handle.net/11858/00-1735-0000-0023-3DFD-0 | |
| dc.identifier.uri | http://dx.doi.org/10.53846/goediss-6235 | |
| dc.language.iso | eng | de |
| dc.publisher | Niedersächsische Staats- und Universitätsbibliothek Göttingen | de |
| dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | |
| dc.subject.ddc | 540 | de |
| dc.title | The Role of Hydrogen Atoms and Thermal Displacement Parameters in Crystal Structure Refinement | de |
| dc.type | doctoralThesis | de |
| dc.contributor.referee | Sheldrick, George M. Prof. | |
| dc.date.examination | 2017-03-10 | |
| dc.description.abstracteng | 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 critical information
from neutron diffraction experiments and quantum
chemical computations and using the information to
calibrate and validate approximate methods relying
solely on X-ray diffraction data. The methods
are applied to a series of test structures and
protocols to objectively establish the quality and
accuracy of obtained structural models are presented. | de |
| dc.contributor.coReferee | Dittrich, Birger PD Dr. | |
| dc.subject.eng | Crystallography | de |
| dc.identifier.urn | urn:nbn:de:gbv:7-11858/00-1735-0000-0023-3DFD-0-3 | |
| dc.affiliation.institute | Fakultät für Chemie | de |
| dc.subject.gokfull | Chemie (PPN62138352X) | de |
| dc.identifier.ppn | 883808102 | |