Development of Transition State Data Base (TSDB) on the basis of QMRDB

DOI
  • Hori Kenji
    Division of Material Science and Engineering, Graduate School of Science and Engineering, Yamaguchi University

Bibliographic Information

Other Title
  • QMRDBを応用した遷移状態データベース（TSDB）の構築

Description

We have been developing a data base named QMRDB which shows the data in Web browser in conjunction with the PostgreSQL program. It is possible to perform not only the data search using characters such as molecular names, keywords but structure matchings using the implemented function of the OpenBabel program. The Jsmol program displays the structure in a web browser together with molecular names, keywords, energies and so on. QMRDB was applied to develop Transition State Data Base (TSDB) in the present study. As we adopted a specific description suitable for describing chemical reactions for TSDB, their details and usages are reported.

Journal

Keywords

Details 詳細情報について

  • CRID
    1390001205737073920
  • NII Article ID
    130005146307
  • DOI
    10.11545/ciqs.2014.0_o02
  • Text Lang
    ja
  • Data Source
    • JaLC
    • CiNii Articles
  • Abstract License Flag
    Disallowed

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