Validation study of ReaxFF-optimized geometries in ruthenium compounds
dc.contributor.author | Ayala Ortega, Mauricio | eng |
dc.date.accessioned | 2014-06-26T11:00:39Z | |
dc.date.available | 2014-06-26T11:00:39Z | |
dc.date.issued | 2014-03-14 | eng |
dc.date.submitted | 2014-03-14 | eng |
dc.identifier.uri | https://hdl.handle.net/1956/8021 | |
dc.description.abstract | The present thesis, describes a validation study of ReaxFF-optimized geometries, through statistical tools (i) weighted root mean square of distances and (ii) interatomic distances having as reference 786 X-ray and 11 DFT ruthenium structures. The longest overestimations were found in Ru-N interactions, and bond lengths close to them. | en_US |
dc.format.extent | 2675309 bytes | eng |
dc.format.mimetype | application/pdf | eng |
dc.language.iso | eng | eng |
dc.publisher | The University of Bergen | en_US |
dc.subject | Ruthenium | eng |
dc.subject | Olefin metathesis | eng |
dc.subject | Validation study | eng |
dc.subject | WRMSD | eng |
dc.subject | MUE | eng |
dc.subject | MSE | eng |
dc.subject | Interatomic distances | eng |
dc.title | Validation study of ReaxFF-optimized geometries in ruthenium compounds | en_US |
dc.type | Master thesis | |
dc.rights.holder | Copyright the author. All rights reserved | en_US |
dc.description.localcode | MAMN-KJEM | |
dc.description.localcode | KJEM399 | |
dc.subject.nus | 752299 | eng |
fs.subjectcode | KJEM399 |
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