Department of Molecular and Material Sciences


Theoretical Material Science

Prof. Yuriko AOKI
Assistant Prof. Wataru MIZUKAMI
Assistant Prof. Kouichi MOGI
Theoretical Material Science

We are developing methodorogies to elucidate the structures, properties, and reaction mechanisms of materials on the atomic or molecular level through quantum-chemical approaches based on the theory of electronic states. Development of novel inorganic materials for energy conversion and nanotechnology is the main topics of the experimental group in this lab. Assoc. Prof. Ohtaki and his group have been working on oxide thermoelectric materials for middle-to-high temperature waste heat recovery, in which thermal energy is directly converted to electrical energy. His group holds the world records of the conversion efficiency for both n- and p-type polycrystalline oxide materials. Furthermore, low-dimensional quantum-structured inorganic nanomaterials exhibiting unique optical,electronic, and magnetic properties are being created and developed from both basic and applied science points of view. We emphasize the following:

  • Development and application of computational chemistry approaches to the electronic states of polymers, one-dimensional materials, and nanomaterials
  • Formulation of theoretical design techniques for the functional materials (conductivity, ferromagnetism, nonlinear optical phenomena, cooperative phenomena, etc.)
  • Theoretical elucidation of reactions on semiconductor and metal surfaces, and charge transfer reactions in metal proteins
  • Research and development of oxide materials for thermoelectric conversion; non-toxic, environment-friendly, highly heat resistive, with good mechanical strength
  • Generation of low-dimensional inorganic nanostructures by self-assembly techniques for investigation of unique properties induced by high spatial regularity of quantized materials and space.