Spontaneous and Perpetual Development of a New Quantum-Chemistry Data Base System
Spontaneous and Perpetual Development of a New Quantum-Chemistry Data Base System
批准号:
19350014
负责人:
HADA Masahiko
金额:
$12.65万
依托单位国家:
日本
项目类别:
Grant-in-Aid for Scientific Research (B)
财政年份:
2007
资助国家:
日本
项目状态:
已结题
起止时间:
2007 至 2009
中文摘要
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英文摘要
In our project, we carried out the collection and refinement of ab inition qunatum-chemistry literature data base (QCLDB), which has been renewed for 20 years or more, and employed several measures to make this QCLDB grow spontaneously and perpetually. The most important point in our project is an effort balance between the collection of data and the daily work of quantum- chemists. Actual terms are as follow. (1)The collection of data was carried out for the literatures of 2006, 2007, and 2008 and The data of 2006 and 2007 were exhibited through the computer network. (2) The meeting were held every year to explain the QCLDB to many co-workers. (3) The server-client software was introduced to make the collection of data easy and we improved this software continuously.
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A Hybrid-Type Data Base: Quantum Chemistry Literature Data Base II- New Concept and New Methodology -
混合型数据库:量子化学文献数据库II-新概念新方法-
DOI:
--
发表时间:
2010
期刊:
Bull. Chem. Soc. Japan
影响因子:
--
作者:
[K. Takano, N. Koga, T. Matsushita, K. Hashimoto, H.Hosoya, H. Matsuzawa, U. Nagashima, T. Nishikawa, H. Wasada, S. Yamabe, M. Tachikawa, M. Hada]
通讯作者:
M. Hada
Excitation and Circular Dichroism Spectra of(-)-(3aS,7aS)-2-chalcogena-trans-hydrindans(Ch=S,Se,Te):SAC and SAC-CI Calculations
(-)-(3aS,7aS)-2-硫族元素-反式-Hydrindans(Ch=S,Se,Te)的激发和圆二色性光谱:SAC和SAC-CI计算
DOI:
--
发表时间:
2008
期刊:
J.Comp.Chem 29
影响因子:
--
作者:
[Y.Honda, A.Kurihara, M.Hada, H.Nakatsuji]
通讯作者:
H.Nakatsuji
Quantum Chemistry Literature Data Base II Bibliography of Ab Initio Calculations for 2005
2005年量子化学文献数据库II从头计算参考书目
DOI:
--
发表时间:
2006
期刊:
J. Comp. Chem. Japan 5(5)
影响因子:
--
作者:
[N. Koga, T. Matsushita, K. Takano, K. Hashimoto, M. Hada, H. Hosoya, H. Matsuzawa, U. Nagashima, H. Wasada, S. Yamabe]
通讯作者:
S. Yamabe
DOI:
10.1063/1.2898541
发表时间:
2008-04-14
期刊:
JOURNAL OF CHEMICAL PHYSICS
影响因子:
4.4
作者:
[Abe, Minori, Suzuki, Tatsuya, Hada, Masahiko]
通讯作者:
Hada, Masahiko
Combined Electronic Structure Theory of Relativity, quasi-degeneracy, and Electron Correlation Oriented Towards Electric and Magnetic phenomena in molecules
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批准号:24655018
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项目类别:Grant-in-Aid for Challenging Exploratory Research
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资助金额:$2.58万
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财政年份:2012
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负责人:HADA Masahiko
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依托单位:
Quantum-Chemical Study on Magnetic Molecular Properties andChemical Reactions in Excited States Based on the RelativisticSAC-CI Theory
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批准号:22350010
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项目类别:Grant-in-Aid for Scientific Research (B)
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资助金额:$10.73万
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财政年份:2010
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负责人:HADA Masahiko
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依托单位:
Nuclear Volume Effects on Chemical Reactions
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批准号:22655006
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项目类别:Grant-in-Aid for Challenging Exploratory Research
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资助金额:$2.18万
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财政年份:2010
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负责人:HADA Masahiko
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依托单位:
Four-Component Dirac-type Electron-Correlation Theory : Excited State Chemistry and Magnetic Chemistry
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批准号:14340179
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项目类别:Grant-in-Aid for Scientific Research (B)
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资助金额:$8.0万
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财政年份:2002
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负责人:HADA Masahiko
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依托单位: