| Project/Area Number |
24350017
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Partial Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Okazaki Research Facilities, National Institutes of Natural Sciences |
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Principal Investigator |
EHARA MASAHIRO 大学共同利用機関法人自然科学研究機構(岡崎共通研究施設), 計算科学研究センター, 教授 (80260149)
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| Co-Investigator(Renkei-kenkyūsha) |
FUKUDA RYOICHI 分子科学研究所, 理論・計算分子科学研究領域, 助教 (40397592)
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| Research Collaborator |
Piecuch Piotr Michigan State University, Professor
Cammi Roberto University of Parma, Professor
Sommerfeld Thomas Southeastern Louisiana University, Associate Professor
Adamo Carlo Chimie Paris Tech, Professor
Ciofini Ilaria Chimie Paris Tech, Principal Researcher
Namuangruk Supawadee NANOTEC, Principal Researcher
Priyakumar U. Deva International Institute of Information Technology, Associate Professor
Zhao Xiang Xi'an Jiaotong University, Professor
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| Project Period (FY) |
2012-04-01 – 2016-03-31
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| Project Status |
Completed (Fiscal Year 2015)
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| Budget Amount *help |
¥16,900,000 (Direct Cost: ¥13,000,000、Indirect Cost: ¥3,900,000)
Fiscal Year 2014: ¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2013: ¥5,330,000 (Direct Cost: ¥4,100,000、Indirect Cost: ¥1,230,000)
Fiscal Year 2012: ¥6,760,000 (Direct Cost: ¥5,200,000、Indirect Cost: ¥1,560,000)
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| Keywords | 強相関電子状態 / 共鳴状態 / 多電子過程 / 大規模系電子励起状態 / 強相関電子系 / 太陽電池光増感 / 電子誘起反応 |
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| Outline of Final Research Achievements |
Basic electronic structure theories which describe complex electronic structures have been developed and applied to the catalytic reactions and photofunctional molecules. Cooperating with the state-of-the-art experimental researches, new catalysts and photofunctional molecules were analyzed and some theoretical designs were performed. For example, we have studied the catalytic reactions under ambient condition by metal nanoparticles, useful photophysical properties of nanocarbons such as fullerenes and phthalocyanines, low-energy electron attachment to molecules related to the damage of DNA, electronic process of organic solar cells, and artificial photosynthesis for water oxidation.
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