Development of tight-binding, chemical-reaction-dynamics simulator for combinatorial computational chemistry

Momoji Kubo, Minako Ando, Satoshi Sakahara, Changho Jung, Kotaro Seki, Tomonori Kusagaya, Akira Endou, Seiichi Takami, Akira Imamura, Akira Miyamoto

Research output: Contribution to journalArticlepeer-review

26 Citations (Scopus)


Recently, we have proposed a new concept called "combinatorial computational chemistry" to realize a theoretical, high-throughput screening of catalysts and materials. We have already applied our combinatorial, computational-chemistry approach, mainly based on static first-principles calculations, to various catalysts and materials systems and its applicability to the catalysts and materials design was strongly confirmed. In order to realize more effective and efficient combinatorial, computational-chemistry screening, a high-speed, chemical-reaction-dynamics simulator based on quantum-chemical, molecular-dynamics method is essential. However, to the best of our knowledge, there is no chemical-reaction-dynamics simulator, which has an enough high-speed ability to perform a high-throughput screening. In the present study, we have succeeded in the development of a chemical-reaction-dynamics simulator based on our original, tight-binding, quantum-chemical, molecular-dynamics method, which is more than 5000 times faster than the regular first-principles, molecular-dynamics method. Moreover, its applicability and effectiveness to the atomistic clarification of the methanol-synthesis dynamics at reaction temperature were demonstrated.

Original languageEnglish
Pages (from-to)188-195
Number of pages8
JournalApplied Surface Science
Issue number1-3
Publication statusPublished - 2004 Feb 15


  • Catalytic reaction dynamics
  • Combinatorial computational chemistry
  • Methanol-synthesis catalyst
  • Quantum chemical molecular dynamics
  • Tight-binding


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