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Detail of Laboratories

Computational Chemistry Material Design Laboratory


Applied Chemistry and Chemical Engineering

Regents professor

  • Hiromitsu TAKABA : Professor
  • Environmental and Energy Materials
  • Secondary Battery
  • Experiment Integrated Computational Chemistry

Topics of research
  • Modeling and Development of Li-Air Battery Materials; Modeling and Development of Polymer Electrolyte Fuel Cell; Theoretical Analysis of Biomolecule; Modeling and Development of Separation System using Functional Materials
Research content

Modeling based on multi-scale computational chemistry is a key methodology to make a breakthrough in the technology meeting a future demand. Our laboratory investigates a fundamental of multi-scale computational chemistry and its application to key technologies in industry, for example; design of secondary battery (polymer electrolyte fuel cell, lithium ion battery, and metal air battery), theoretical analysis of biomolecule, modeling and development of separation system using functional materials. We are also developing the methodology to combine experimental methods to computational chemistry; e.g. analysis of mass or spectroscopy spectrum for various materials. This method called as "experiment integrated computational chemistry", has a potential to make a computational chemistry more important in material design in industry.