Combinatorial computational chemistry: First principles quantum methods as a tool for industrial innovations

E. Broclawik, A. Govindasamy, C. H. Jung, C. Lv, R. Raharintsalama, H. Tsuboi, M. Koyama, M. Kubo, A. Miyamoto

研究成果: ジャーナルへの寄稿学術誌査読

抄録

In this brief review we illustrated on selected examples how combinatorial computational chemistry based on first principles quantum theory has made tremendous impact on the development of a variety of new materials including catalysts, semiconductors, ceramics, polymers, functional materials, etc. Since the advent of modern computing resources, first principles calculations were employed to clarify the properties of homogeneous catalysts, bulk solids and surfaces, molecular, cluster or periodic models of active sites. Via dynamic mutual interplay between theory and advanced applications both areas profit and develop towards industrial innovations. Thus combinatorial chemistry and modern technology are inevitably interconnected in the new era opened by entering 21st century and new millennium.

本文言語英語
ページ(範囲)9-16
ページ数8
ジャーナルStudies in Surface Science and Catalysis
159
DOI
出版ステータス出版済み - 2006
外部発表はい

!!!All Science Journal Classification (ASJC) codes

  • 触媒
  • 凝縮系物理学
  • 物理化学および理論化学
  • 表面、皮膜および薄膜
  • 材料化学

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