The development of accurate and efficient methods for electronic coupling in excitation energy transfer and its application to biomolecules
| Project/Area Number |
25810004
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Physical chemistry
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| Research Institution | Kobe University |
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Principal Investigator |
FUJIMOTO Kazuhiro 神戸大学, 大学院システム情報学研究科, 講師 (00511255)
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| Project Period (FY) |
2013-04-01 – 2015-03-31
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| Project Status |
Completed (Fiscal Year 2014)
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| Budget Amount *help |
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2014: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Fiscal Year 2013: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
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| Keywords | 物理化学 / 励起状態 / 量子化学 |
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| Outline of Final Research Achievements |
1. An extension of the TDFI method to large systems was performed, and it was applied to two types of solid-state tetracenes, red (BUR) and yellow (BUY) solids. The difference in absorption spectra between BUR and BUY resulted from intermolecular orbital interactions. 2. A TrESP-CDQ method for electronic coupling calculations was developed. This method successfully reduced the computational costs, compared with the TDFI method, while the accuracy of TrESP-CDQ was similar to that of TDFI.
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Report
(3 results)
Research Products
(10 results)
