2013 Fiscal Year Final Research Report
Automated Exploration of Structures of Molecular Aggregates based on Novel Algorithms for Global Optimization
| Project/Area Number |
23655021
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| Research Category |
Grant-in-Aid for Challenging Exploratory Research
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| Allocation Type | Multi-year Fund |
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| Research Field |
Physical chemistry
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| Research Institution | Tohoku University (2013)
Toyota Physical and Chemical Research Institute (2011-2012) |
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Principal Investigator |
OHNO Koichi 東北大学, 大学院理学研究科, 名誉教授 (60012499)
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| Project Period (FY) |
2011 – 2013
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| Keywords | 分子集積構造 / 自動探索 |
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| Research Abstract |
Theoretical prediction of structures of molecular aggregates is very important, since properties as well as functions are governed by details of structures. It has been, however, believed to be almost impossible, because of very high degrees of freedom, very subtle intermolecular interactions, and tremendous amounts of computation time for automated exploration.
In this study, a novel approach for automated exploration of structures of molecular aggregates has been proposed; this approach is based on the scaled hypersphere search method that was invented by the representative researcher of this project, and the new method introduces restricted searches maintaining chemical bonds within the molecules. This new approach has made it possible to explore structures of molecular aggregates automatically and very efficiently.
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