Combinatorial computational chemistry approach for materials design: Applications in deNOx catalysis, fischer-tropsch synthesis, lanthanoid complex, and lithium ion secondary battery

Michihisa Koyama, Hideyuki Tsuboi, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

    Research output: Contribution to journalReview articlepeer-review

    7 Citations (Scopus)

    Abstract

    Computational chemistry can provide fundamental knowledge regarding various aspects of materials. While its impact in scientific research is greatly increasing, its contributions to industrially important issues are far from satisfactory. In order to realize industrial innovation by computational chemistry, a new concept "combinatorial computational chemistry" has been proposed by introducing the concept of combinatorial chemistry to computational chemistry. This combinatorial computational chemistry approach enables theoretical high-throughput screening for materials design. In this manuscript, we review the successful applications of combinatorial computational chemistry to deNOx catalysts, Fischer-Tropsch catalysts, lanthanoid complex catalysts, and cathodes of the lithium ion secondary battery.

    Original languageEnglish
    Pages (from-to)99-110
    Number of pages12
    JournalCombinatorial Chemistry and High Throughput Screening
    Volume10
    Issue number2
    DOIs
    Publication statusPublished - Feb 1 2007

    All Science Journal Classification (ASJC) codes

    • Drug Discovery
    • Computer Science Applications
    • Organic Chemistry

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