Journal of Computer Chemistry - Japan is a Japanese academic journal dedicated to the field of computer chemistry. It covers multiple important aspects of computer chemistry. In terms of theoretical chemical calculations, it explores the development and application of various quantum chemistry methods and molecular simulation techniques. For example, studying how to use density functional theory to accurately calculate the electronic structure and reactivity of molecules. In the field of drug design, focus on computer-aided drug discovery and optimization methods. For example, through virtual screening and molecular docking technology, potential active drug molecules can be quickly screened from a large library of compounds.

In materials science research, computer simulation is used to study the structure, properties, and preparation process of materials. Such as predicting the mechanical, electrical, and optical properties of new nanomaterials, providing theoretical guidance for experimental research. The chemical reaction kinetics section studies the pathways, rates, and mechanisms of chemical reactions through computational simulations. For example, analyzing the microscopic processes and influencing factors of complex organic reactions. In addition, it also involves related topics such as chemical informatics, biochemical calculations, and chemical database development.