| Budget Amount *help |
¥39,650,000 (Direct Cost: ¥30,500,000、Indirect Cost: ¥9,150,000)
Fiscal Year 2021: ¥7,800,000 (Direct Cost: ¥6,000,000、Indirect Cost: ¥1,800,000)
Fiscal Year 2020: ¥7,800,000 (Direct Cost: ¥6,000,000、Indirect Cost: ¥1,800,000)
Fiscal Year 2019: ¥7,800,000 (Direct Cost: ¥6,000,000、Indirect Cost: ¥1,800,000)
Fiscal Year 2018: ¥7,800,000 (Direct Cost: ¥6,000,000、Indirect Cost: ¥1,800,000)
Fiscal Year 2017: ¥8,450,000 (Direct Cost: ¥6,500,000、Indirect Cost: ¥1,950,000)
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| Outline of Final Research Achievements |
In this project, we pioneered computational chemistry techniques to clarify the science of transition phenomena in various soft crystals and promoted 17 collaborative research themes with 15 research groups. Major achievements include the development of crystal force field potentials for various organometallic complexes containing metal ions, which could not be treated by molecular force field calculations, enabling crystal structure prediction and dynamics analysis. In addition, the crystal structure prediction using powder X-ray diffraction patterns was made possible, and the characterization of soft crystals whose structure has not yet been determined was made possible. In addition, we established a methodology to predict the mechanical properties of molecular crystals under the application of external forces.
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