All-in-one driver: What do groups 11 and 16 have in common?

dc.contributor.advisor Theresa L. Windus
dc.contributor.author Lee, Jiyoung
dc.contributor.department Chemistry
dc.date 2018-09-13T06:14:21.000
dc.date.accessioned 2020-06-30T03:12:20Z
dc.date.available 2020-06-30T03:12:20Z
dc.date.copyright Wed Aug 01 00:00:00 UTC 2018
dc.date.embargo 2001-01-01
dc.date.issued 2018-01-01
dc.description.abstract <p>This thesis is divided into two parts. The first part describes a theoretical</p> <p>study on the interaction between Group 11 metals and adsorbates (mainly sulfur),</p> <p>accompanied phenomena such as site preference of sulfur adsorbates, and formation of</p> <p>metal-adsorbate complexes using density functional theory (DFT). The second part</p> <p>describes a program development called the quantum chemistry common driver and</p> <p>databases (QCDB), which contributes to the improvement of interoperability for quantum</p> <p>chemistry software.</p>
dc.format.mimetype application/pdf
dc.identifier archive/lib.dr.iastate.edu/etd/16615/
dc.identifier.articleid 7622
dc.identifier.contextkey 12816618
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath etd/16615
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/30798
dc.language.iso en
dc.source.bitstream archive/lib.dr.iastate.edu/etd/16615/Lee_iastate_0097M_17400.pdf|||Fri Jan 14 21:03:15 UTC 2022
dc.title All-in-one driver: What do groups 11 and 16 have in common?
dc.type article
dc.type.genre thesis
dspace.entity.type Publication
relation.isOrgUnitOfPublication 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11
thesis.degree.discipline Physical Chemistry
thesis.degree.level thesis
thesis.degree.name Master of Science
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