Tools Development of Computational Chemistry

This project focuses on the development of open-source software tools for computational chemistry. The research aims to improve the efficiency, reproducibility, and accessibility of computational workflows through the design of automated data processing pipelines, workflow management systems, molecular structure analysis tools, and visualization utilities. The project involves the creation, processing, and management of computational chemistry data generated from quantum chemical calculations, with an emphasis on robust software engineering practices, reproducible research, and FAIR data management principles. The resulting software and associated datasets are intended to support computational chemists in conducting, analyzing, and sharing computational studies more effectively.