An Application of Next-Generation Molecular Theory to Supramolecular Science

本项目的主要目标是发展我们自己的理论和计算分子理论，以便对大尺寸和复杂的超分子系统进行第一性原理计算。该项目涉及理论、算法和软件的新发展。此外，通过使用我们自己的理论和软件，我们已经对几个超分子体系的化学反应和性质进行了理论澄清。

The primary goal of the present project is to develop our own theoretical and computational molecular theory in order to perform first-principle calculations on large-size and complicated supramolecular systems. The project involves the novel development of theory, algorithm, and software. In addition, by using our own theory and software, we have performed theoretical clarifications of chemical reactions and properties for several supramolecular systems.