Presentation Information
[3F19]Quantum chemistry for solid-molecule interfaces: Theoretical development and issues on achieving ab initio data-driven science
*Kohei Tada1 (1. Osaka University)
Open-shell nature of molecules are origins of their unique characters, and the characters result in the molecular functions. In the materials, the molecules are interacted with so many solids, and the functions will be varied by the solid surfaces. The varied functions are applied to catalysts, fuel cells, magnets, batteries, and so on (Fig. 1). However, the theoretical investigations on the interfaces between solids and open-shell molecules are difficult, and we have not fully understood the interactions. The deepening our understanding of the solid-molecule interactions will therefore unveil a roadmap for reaching brand-new materials. In the presentation, I will show the essence of theoretical development, some of applications, and remained issues to achieve ab initio data-driven science for complexes of solid and open-shell molecules.