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

Although 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. / M.S.

Identiferoai:union.ndltd.org:VTETD/oai:vtechworks.lib.vt.edu:10919/106010
Date January 1983
CreatorsShah, Ketan N.
ContributorsChemical Engineering
PublisherVirginia Polytechnic Institute and State University
Source SetsVirginia Tech Theses and Dissertation
LanguageEnglish
Detected LanguageEnglish
TypeThesis, Text
Formatvii, 133 leaves, application/pdf, application/pdf
RightsIn Copyright, http://rightsstatements.org/vocab/InC/1.0/
RelationOCLC# 10732099

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