| Project/Area Number |
13554020
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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 | 展開研究 |
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| Research Field |
Physical chemistry
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| Research Institution | Osaka City University |
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Principal Investigator |
MATSUSHITA Toshio Osaka City University, Graduate, School of Science, Associate Professor, 大学院・理学研究科, 助教授 (80229468)
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| Co-Investigator(Kenkyū-buntansha) |
YABUSHITA Satoshi Keio University, Department of Chemistry, Professor, 理工学部, 教授 (50210315)
YAMABE Shinichi Nara University of Education, Department of Chemistry, Professor, 教育学部, 教授 (00109117)
HOSOYA Haruo Ochanomizu University, Emeritus Professor, 理学部, 名誉教授 (10017204)
TAKANO Keiko Ochanomizu University, Graduate School of Humanities and Sciences, Associate Professor, 大学院・情報科学研究科, 助教授 (00143701)
HASHIMOTO Kenro Tokyo Metropolitan University, Graduate School of Science, Associate Professor, 大学院・理学研究科, 助教授 (40202254)
山本 茂義 中京大学, 教養部, 助教授 (80230548)
古賀 伸明 名古屋大学, 大学院・人間情報研究科, 教授 (80186650)
和佐田 裕昭 岐阜大学, 地域科学部, 助教授 (90240796)
松澤 秀則 千葉工業大学, 工学部, 助教授 (30260847)
長嶋 雲兵 工業技術院産業技術融合領域研究所, 計算化学グループ, グループ長
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| Project Period (FY) |
2001 – 2003
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| Project Status |
Completed (Fiscal Year 2003)
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| Budget Amount *help |
¥14,000,000 (Direct Cost: ¥14,000,000)
Fiscal Year 2003: ¥2,700,000 (Direct Cost: ¥2,700,000)
Fiscal Year 2002: ¥3,900,000 (Direct Cost: ¥3,900,000)
Fiscal Year 2001: ¥7,400,000 (Direct Cost: ¥7,400,000)
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| Keywords | Quantum Chemistry Literature Database / Quantum Chemistry / Database / Non-empirical Molecular Orbital Method / Ab initio Calculation / Information Search / Information Science / ab initio method / 量子化学計算 |
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| Research Abstract |
Quantum Chemistry database (hereafter called QCLDB) is a database of those literatures treating ab initio calculations of atomic and molecular electronic structures published to journals and has been utilized by many researches of whole world. Purpose of this project is to construct new QCLB system (hereafter called QCLDB II) in order to continue to supply it to general users as very quality database. We reexamine the whole QCLDB system. As result of it, we modify the policy of data collection and the format of database. New compound name field is added. Furthermore key code input style of many items is abolished and the more flexible input, namely keyword style, is introduced. By such improvements, we can describe, more precisely and easily, the content and essence of literatures and large molecules such as proteins and surfaces of solids can be treated. With those changes of formats of the database, we develop new data check programs for collecting data and making corrections of them by collectors and proofreaders. Those programs are used for creating database of year 2001 and 2002. For on-line, search of the database, WWW-QCLDB system is set up and opened for general users as QCLDBII at Research Center for Computational Science, Okazaki. It contains the latest database in contrast to the previous database. For opening the database to the public, we designed the new search system. The old QCLDB and QCLDBII formats can be treated by the single system and registration of user accounts and search process can be automatically done. We are planning to record statistics of access and users for improvements of the systems further. Beside to the WWW version, we also publish the database at every year separately to Journal, THEOCHEM, Elsevier. We hold meeting for collectors and proofreaders at every year in order to introduce QCLDBII and explain our policy of data collections.
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