| Budget Amount *help |
¥39,260,000 (Direct Cost: ¥30,200,000、Indirect Cost: ¥9,060,000)
Fiscal Year 2018: ¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Fiscal Year 2017: ¥6,240,000 (Direct Cost: ¥4,800,000、Indirect Cost: ¥1,440,000)
Fiscal Year 2016: ¥11,180,000 (Direct Cost: ¥8,600,000、Indirect Cost: ¥2,580,000)
Fiscal Year 2015: ¥6,240,000 (Direct Cost: ¥4,800,000、Indirect Cost: ¥1,440,000)
Fiscal Year 2014: ¥11,440,000 (Direct Cost: ¥8,800,000、Indirect Cost: ¥2,640,000)
|
|---|
| Outline of Final Research Achievements |
We developed various computational methods and performed their applications in order to reveal structure-function relationships of pi-electron molecules and their aggregates. In the methodology development, we proposed numerical methods to evaluate softness and hardness of molecules, to visualize three-dimensional interaction patterns in host-guest chemistry, and to predict structure-function relationships using computational data using electronic-structure calculations ("Electronic-Structure Informatics"). In applications of electronic-structure calculations, we carried out collaborative researches with experimentalists on curved pi-electron systems, a new synthetic method of macrocyclic compounds, phosphorescence from pi-conjugated polymers, and so on.
|
