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.