All-in-one driver: What do groups 11 and 16 have in common?

Date
2018-01-01
Authors
Lee, Jiyoung
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Altmetrics
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Research Projects
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Chemistry
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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.

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