Calculation of thermodynamic and kinetic properties using semi- empirical quantum codes

Simple item page
dc.contributor.authorShah, Ketan N.en
dc.contributor.departmentChemical Engineeringen
dc.date.accessioned2021-10-26T20:09:49Zen
dc.date.available2021-10-26T20:09:49Zen
dc.date.issued1983en
dc.description.abstractAlthough semi-empirical quantum codes have existed for several years now, the computational chemistry has, by and large, remained the subject of major interest for organic chemists and quantum chemists. In this thesis numerous exercises are designed in order to explore various areas of chemical engineering where these quantum chemical software might be successfully utilized. In this sense, the following attempt is a feasibility study to bring these semi-empirical quantum codes to the attention of the chemical engineering community.en
dc.description.degreeM.S.en
dc.format.extentvii, 133 leavesen
dc.format.mimetypeapplication/pdfen
dc.identifier.urihttp://hdl.handle.net/10919/106010en
dc.language.isoenen
dc.publisherVirginia Polytechnic Institute and State Universityen
dc.relation.isformatofOCLC# 10732099en
dc.rightsIn Copyrighten
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subject.lccLD5655.V855 1983.S524en
dc.subject.lcshQuantum chemistry -- Data processingen
dc.titleCalculation of thermodynamic and kinetic properties using semi- empirical quantum codesen
dc.typeThesisen
dc.type.dcmitypeTexten
thesis.degree.disciplineChemical Engineeringen
thesis.degree.grantorVirginia Polytechnic Institute and State Universityen
thesis.degree.levelmastersen
thesis.degree.nameM.S.en

Files

Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
LD5655.V855_1983.S524.pdf
Size:
7.94 MB
Format:
Adobe Portable Document Format
Download

Collections

Masters Theses