2018 Fiscal Year Final Research Report
Developments of Electronic Structure Theories for Complex Systems and Applications to Nano-Bio Systems
| Project/Area Number |
16H04104
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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 | 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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| Research Collaborator |
Sommerfeld Thomas
Adamo Carlo
Ciofini Ilaria
Priyakumar U. Deva
Zhao Xiang
Hirunsit Pussana
Junkaew Anchalee
Namuangruk Supawadee
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| Project Period (FY) |
2016-04-01 – 2019-03-31
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| Keywords | 複雑量子状態 / ナノ・バイオ系 / 不均一系触媒 / 光機能分子 / 強相関電子系 / 電子共鳴状態 / 極限圧力状態 / 電子移動励起 |
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| Outline of Final Research Achievements |
We have developed new fundamental theories for describing the quantum states of complex systems and investigated the reactions of nanocluster and heterogeneous catalysts and the properties of photofunctional molecules. Based on these findings, we worked on the theoretical design and control of new quantum systems of nano-bio systems. We investigated the structures and reactivity of metal nanoclusters, reaction mechanism of heterogeneous catalysts, electronic resonance states of molecular clusters and biological systems, excited states and chemical reactions under extreme high pressure, and chemical indexes for the excited states of complex photofunctional molecules.
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| Free Research Field |
理論化学、量子化学、物理化学
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| Academic Significance and Societal Importance of the Research Achievements |
近年のナノ・バイオ分野における不均一系触媒や機能性材料の研究開発では，複雑な量子状態に基づく化学変換や物性制御が行われている。そこでは量子システム系の複雑な量子状態を正確に理解することが必要である。本研究課題では，ナノ・バイオ系における強相関電子系や非束縛電子系を精密に記述できる基礎理論や化学指標を開発し，複雑な量子状態が本質である量子システム系に応用し，それらの設計・制御に新しい手法を開拓した。
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