Purdue University Graduate School
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Ryan Young Dissertation

Reason: Has not yet been published within journals.

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Combining Semiempirical QM Methods with Atom Dipole Interaction Model for Accurate and Efficient Polarizability Calculations

thesis
posted on 2023-02-03, 13:26 authored by Ryan Scott YoungRyan Scott Young

Utilizing a genetic algorithm training of the atom dipole interaction model was performed to arrive at C,H, N, & O atomic polarizabilities that constitute a correction to semiempirical molecular polarizability calculations increasing the accuracy of these calculations to near parity with DFT at a fraction of the computational load.

Funding

NIGMS 1R15GM116057

History

Degree Type

  • Doctor of Philosophy

Department

  • Chemistry

Campus location

  • Indianapolis

Advisor/Supervisor/Committee Chair

Dr. Jingzhi Pu

Additional Committee Member 2

Dr. Eric C. Long

Additional Committee Member 3

Dr. Christoph Naumann

Additional Committee Member 4

Dr. Rajesh Sardar