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