Theoretical Chemistry（Nakano Lab.）

Researches of our group is devoted to the theoretical chemistry based on the first principles of quantum and statistical mechanics. Our main research objective is to develop theoretical methods for electronic structures, properties, and chemical reactions of molecules, clusters, and molecular assemblies. Our focus is especially on the electron correlation theory for molecular systems, molecular theory of solvation, and relativistic molecular orbital theory. We develop mathematical methods, algorithms, and computer software, and approach various interesting chemical phenomena such as solvatochromism, co-solvent effects, and pKa of drug molecules.