Materials design using quantum chemistry simulation, nano-analysis, and machine learning

  • 1.3 Quantum AI
  • 2.3 Quantum materials(Topological materials/Thermoelectric devices/Functional materials)
Teruyasu Mizoguchi
Institute of Industrial Science
To achieve material design, the atomic coordination and chemical bonding are investigated in detail using quantum chemistry simulation, nano-analysis, and machine learning.
Quantum chemistry simulation for lattice defects of perovskite materials
Mizoguchi Research Group
Quantum chemistry simulation and modelling of 2D materials
Mizoguchi Research Group

Related links

Research collaborators

National Institute of Materials Science (NIMS)

Related publications

  • "Nanoscale Investigation of Local Thermal Expansion at SrTiO₃ Grain Boundaries by Electron Energy Loss Spectroscopy", K. Liao, K. Shibata, and T. Mizoguchi, Nano Letters, 21 (2021) 10416-10422.
  • "First principles study on formation and migration energies of sodium and lithium in graphite", I. Takahara and T. Mizoguchi, Phys. Rev. Mater. 5 (2021) 085401-1-7.
  • "Effect of van der Waals interactions on the stability of SiC polytypes", S. Kawanishi and T. Mizoguchi, J. Appl. Phys. 119 (2016) 175101-1-4.


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