Theoretical studies of multidimensional NMR, X-ray, and Infrared spectroscopies
| Project/Area Number |
19350011
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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 | Kyoto University |
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Principal Investigator |
TANIMURA Yoshitaka Kyoto University, 大学院・理学研究科, 教授 (20270465)
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| Project Period (FY) |
2007 – 2009
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| Project Status |
Completed (Fiscal Year 2009)
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| Budget Amount *help |
¥19,630,000 (Direct Cost: ¥15,100,000、Indirect Cost: ¥4,530,000)
Fiscal Year 2009: ¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2008: ¥6,630,000 (Direct Cost: ¥5,100,000、Indirect Cost: ¥1,530,000)
Fiscal Year 2007: ¥8,450,000 (Direct Cost: ¥6,500,000、Indirect Cost: ¥1,950,000)
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| Keywords | 二次元分光 / 赤外 / X線 / NMR / ラマン / NWR / 2次元分光 |
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| Research Abstract |
We developed theory of multidimensional NMR, ESR, and infrared spectroscopies. For NMR and ESR studies, we extended our hierarchy equation of motion approaches to the low temperature system and general spectral distributions. For multidimensional infrared spectroscopy, we developed a methodology that allows us to evaluate multidimensional signal directly from molecular dynamics simulation. We also calculate multidimensional IR signal from nonlinear Brownian model by deriving equation of motion and by solving it numerically.
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Report
(4 results)
Research Products
(82 results)
