Concepts and Methods

We are actively pursuing the development of methodologies for simplifying the analysis of electronic structure. One objective is refinement of well-known chemical descriptors/heuristics, for example atomic radii and atomic electronegativity, as well as their expansion (through computational means) to high pressure conditions.

We are also developing “Experimental Quantum Chemistry” (EQC), a theoretical framework and a kind of Energy Decomposition Method for analyzing chemical transformations. The EQC method’s unique advantage is that it interchangeably allows for studies of chemical bonds using both quantum mechanically calculated and experimentally measured data.