Hirotoshi Mori

Biography

https://researchers.chuo-u.ac.jp/Profiles/42/0004185/profile.html?lang=en

　The ultimate goal of chemistry is to freely control the "electronic state" that governs the chemical properties of molecules and create useful functional substances as we want. In recent years, efforts by theoretical chemists around the world have made it possible to accurately solve not only the Schrödinger equation but also the Dirac equation that determines the electronic state of heavy elements including relativistic effects. With the rise of machine learning, robots, and quantum computing technologies in recent years, it can be said that an era in which arbitrary substances can be freely created is imminent.
　However, even if it becomes possible to freely create any substance, it does not mean that all problems in material science can be predicted. That is, the system that can be handled by quantum chemical theory is basically an "isolated system" consisting of a few molecules. On the other hand, in the real processes of creating new functional materials, various solvents and solutes are mixed and tested every day in order to achieve the desired physical properties. This is equivalent to searching for "novel physical properties as a molecular assembly", which cannot be achieved only by optimizing the physical properties of one molecule, by manually controlling the intermolecular interaction in the mixed solution. In the industrial world, it is not uncommon to mix more than ten kinds of substances depending on the desired properties and their levels, and the number of compositional combinations is infinite. As a result, it can be said that in most cases, craftsman optimization has been forced.
　With the background, we are tackling theoretical chemistry research using physicochemical theories, computers, and artificial intelligence toward the goal of "creating material functions that exceed single-molecular properties". As a fundamental method to enable such researches and developments, we have produced the "model core potential (MCP) method" to accurately and easily predict the physical properties of molecules containing all elements on the periodic table, "effective fragment potential molecular dynamics (EFP-MD) method" that opens up the first-principles prediction of thermodynamic physical properties of large-scale systems, and "electronic state informatics" that links the one-molecule and the agglomerative properties. By constructing novel molecular theories and applying them to the real problems, we are challenging a wide range of research from the theoretical design of various functional materials such as functional liquids and luminescent materials to biological quantum chemistry.