| Budget Amount *help |
¥5,200,000 (Direct Cost: ¥4,000,000、Indirect Cost: ¥1,200,000)
Fiscal Year 2016: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2015: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2014: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
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| Outline of Final Research Achievements |
In this project, we carried out theoretical simulation studies for the molecular design of functional materials and the prediction of those molecules based on quantum chemical calculation, especially for transition metal complexes. As a result, (1) we have established general simulation approach based on quantum chemistry to handle molecular structures, electronic structures and physical properties including metal surfaces and electrodes. (2) We have also proposed design guidelines for the objective functions, and have predicted their physical properties based on quantum chemical calculation.
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