2006 Fiscal Year Final Research Report Summary
Development of continually viable quantum chemistry literature date base
| Project/Area Number |
16350009
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Nagoya University |
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Principal Investigator |
KOGA Nobuaki Nagoya University, Graduate School of Information Science, Professor, 大学院情報科学研究科, 教授 (80186650)
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| Co-Investigator(Kenkyū-buntansha) |
MATSUSHITA Toshio Osaka City University, Graduate School of Science, Associate Professor, 大学院理学研究科, 助教授 (80229468)
HASHIMOTO Kenro Tokyo Metropolitan University, Graduate School of Science and Engineering, Associate Professor, 大学院理工学研究科, 助教授 (40202254)
YAMABE Shinichi Nara University of Education, Faculty of Education, Professor, 教育学部, 教授 (00109117)
NAGASHIMA Umpei National Institute of Advanced Industrial Science and Technology, Research Institute for Computational Science, Principal Research Scientist, 計算科学研究部門, 総括研究員 (90164417)
TAKANO Keiko Ochanomizu University, Graduate School of Humanities and Sciences, Professor, 大学院人間文化研究科, 教授 (00143701)
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| Project Period (FY) |
2004 – 2006
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| Keywords | New Quantum Chemistry Literature Data Base / Quantum Chemistry Calculation / Ab Initio Molecular Orbital Method / Density Functional Theory Method / QCLDB II |
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| Research Abstract |
Quantum Chemistry Literature Data Base (QCLDB) is a database of the papers published after 1978 which treat only ab initio calculations of atomic and molecular electronic structure. From about thirty core journals they are collected, surveyed, and given proper tags revealing the content and essence of the paper by the group of young Japanese quantum chemists. The theoretical works even without reporting any computational results are also collected which are judged to have significant relevance to ab initio calculations. QCLDB provides quite useful information not only to chemists but also to both theoretical and experimental scientists, who want to know the state of the art theoretical aspects of chemical substances and materials. From its very beginning we have been occasionally modifying the policy of data collection and the format of the database in order to keep up with the rapid progress and popularization of ab initio calculations. Thus, we opened our new web-version of QCLDB, called QCLDB II, from April 1, 2004 (http://qcldb2.ims.ac.jp/). During the period of this project, we developed a new system for data collection of QCLDB including compilation of dictionary. The new data collection system was designed to make date collection easier than the previous one. With the old system, data was collected in text files, and all data were separated by slash lines, which often caused input errors, while in the new system, input form was constructed to avoid input errors. Also, we continued data collection in these three years. As a result, the number of literature data has become 82,017, which cover the articles published until 2004. The data for 2005 will be soon added.
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Research Products
(4 results)
