Application of integrated computer simulation approach to solid surfaces and interfaces

Abhijit Chatterjee, Momoji Kubo, Kazuo Teraishi, Hiromitsu Takaba, Yasunori Oumi, Akira Miyamoto

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)


The atomistic understanding of the structure, reactivity, and electronic properties of solid surfaces and interfaces are essential for the design of novel catalysts and electronics/photonics devices which have high-performance and unexplored properties. Computational chemistry is expected not only to rationalize the experimental results but also to predict new features. We have applied integrated computer simulation methods including quantum chemistry, periodic density functional theory, molecular dynamics, embedded atom method, and atomic force microscopy simulation to various topics related to solid surfaces and interfaces. In the present paper, we reviewed our recent activities on supported metal catalysts, metal clusters, atomic force microscopy simulation, high-temperature superconductors, tribology, Si semiconductor and V2O5 catalysts. Our activities also involve the generation of a lot of new computer simulation codes. We emphasize that the integrated computer simulation system provides not only methods for scientific studies but also a key technology for industrial innovations in research and development.

Original languageEnglish
Pages (from-to)133-153
Number of pages21
JournalCatalysis Surveys from Japan
Issue number2
Publication statusPublished - 1998


  • Atomic force microscopy simulation
  • Density functional theory
  • Embedded atom method
  • Integrated computer simulation
  • Molecular dynamics
  • Quantum chemistry


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