Graduation Year

2016

Degree

M.S.

Degree Name

Master of Science (M.S.)

Degree Granting Department

Chemistry

Major Professor

Henry L. Woodcock, Ph.D.

Co-Major Professor

Yu Chen, Ph.D.

Committee Member

Ionis Gelis, Ph.D.

Keywords

DFT, QM/MM NMR

Abstract

Quantum Mechanical Molecular Mechanical investigation of NMR chemical shifts for small molecules. As a function of quantum region size, a benchmark analysis has been performed comparing to experimental NMR values.

Included in

Chemistry Commons

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