2010 Fiscal Year Final Research Report
An Application of Next-Generation Molecular Theory to Supramolecular Science
| Project/Area Number |
19350007
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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 | The University of Tokyo |
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Principal Investigator |
NAKAJIMA Takahito The University of Tokyo, 量子系分子科学研究チーム, チームリーダー (10312993)
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| Project Period (FY) |
2007 – 2010
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| Keywords | 理論化学 / 超分子科学 / 次世代分子理論 / 大規模分子理論 / 相対論的分子理論 / プログラム開発 |
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| Research Abstract |
The primary goal of the present project is to develop our own theoretical and computational molecular theory in order to perform first-principle calculations on large-size and complicated supramolecular systems. The project involves the novel development of theory, algorithm, and software. In addition, by using our own theory and software, we have performed theoretical clarifications of chemical reactions and properties for several supramolecular systems.
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