Browsing Honors Thesis Collection by Subject "Computational Chemsitry"

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Browsing Honors Thesis Collection by Subject "Computational Chemsitry"

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  • Konja, Alexis (2014-05-22)
    This thesis discusses two projects. The first project (project A) used Hartree-Fock and M052X hybrid density functional theory (DFT) calculations and several different basis sets to optimize transition metal-acetylene ...

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