Degree Type

Thesis

Date of Award

2018

Degree Name

Master of Science

Department

Chemistry

Major

Physical Chemistry

First Advisor

Theresa L. Windus

Abstract

This thesis is divided into two parts. The first part describes a theoretical

study on the interaction between Group 11 metals and adsorbates (mainly sulfur),

accompanied phenomena such as site preference of sulfur adsorbates, and formation of

metal-adsorbate complexes using density functional theory (DFT). The second part

describes a program development called the quantum chemistry common driver and

databases (QCDB), which contributes to the improvement of interoperability for quantum

chemistry software.

Copyright Owner

Jiyoung Lee

Language

en

File Format

application/pdf

File Size

168 pages

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