Towards more realistic molecular modeling of catalysis with density functional theory: Combined QM/MM and ab initio molecular dynamics methods

Simple item page
dc.contributor.advisorZiegler, Tom
dc.contributor.authorWoo, Tommy Kwong
dc.date.accessioned2005-07-29T15:05:52Z
dc.date.available2005-07-29T15:05:52Z
dc.date.issued1998
dc.descriptionBibliography: p. 186-198en
dc.descriptionUARCen
dc.description.noteshttp://dx.doi.org/10.11575/PRISM/13774
dc.description.noteshttp://dx.doi.org/10.11575/PRISM/5158
dc.format.extentxv, 198 leaves : ill., ; 30 cm.en
dc.identifier.citationWoo, T. K. (1998). Towards more realistic molecular modeling of catalysis with density functional theory: Combined QM/MM and ab initio molecular dynamics methods (Doctoral thesis, University of Calgary, Calgary, Canada). Retrieved from https://prism.ucalgary.ca. doi:10.11575/PRISM/13774en_US
dc.identifier.isbn0612347125en
dc.identifier.urihttp://hdl.handle.net/1880/26147
dc.identifier.urihttp://hdl.handle.net/1880/106159
dc.language.isoeng
dc.publisher.institutionUniversity of Calgaryen
dc.publisher.placeCalgaryen
dc.rightsUniversity of Calgary graduate students retain copyright ownership and moral rights for their thesis. You may use this material in any way that is permitted by the Copyright Act or through licensing that has been assigned to the document. For uses that are not allowable under copyright legislation or licensing, you are required to seek permission.
dc.subject.lccQD505 .W66 1998en
dc.subject.lcshCatalysis
dc.subject.lcshMolecular dynamics
dc.subject.lcshMolecules - Models.
dc.subject.lcshQuantum theory
dc.subject.lcshDensity functionals
dc.titleTowards more realistic molecular modeling of catalysis with density functional theory: Combined QM/MM and ab initio molecular dynamics methods
dc.typedoctoral thesis
thesis.degree.disciplineChemistry
thesis.degree.grantorUniversity of Calgary
thesis.degree.nameDoctor of Philosophy (PhD)
ucalgary.thesis.accessionTheses Collection 58.002:Box 1177 520680206
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
34712Woo.pdf
Size:
9.81 MB
Format:
Adobe Portable Document Format
Description:
Download
Collections
Legacy Theses