Budget Amount *help |
¥459,550,000 (Direct Cost: ¥353,500,000、Indirect Cost: ¥106,050,000)
Fiscal Year 2014: ¥59,800,000 (Direct Cost: ¥46,000,000、Indirect Cost: ¥13,800,000)
Fiscal Year 2013: ¥106,730,000 (Direct Cost: ¥82,100,000、Indirect Cost: ¥24,630,000)
Fiscal Year 2012: ¥110,760,000 (Direct Cost: ¥85,200,000、Indirect Cost: ¥25,560,000)
Fiscal Year 2011: ¥110,760,000 (Direct Cost: ¥85,200,000、Indirect Cost: ¥25,560,000)
Fiscal Year 2010: ¥71,500,000 (Direct Cost: ¥55,000,000、Indirect Cost: ¥16,500,000)
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Outline of Final Research Achievements |
The d-electron complex system consisting of transition metal element(s), heavy main-group element(s), organic group(s) and so on is one of the most important research targets in fundamental and applied chemistry. Several computational methods which can be applied to such d-electron complex system have been developed here; for instance, 3D-RISM-SCF and QM/MM methods were developed to incorporate solvation effect and investigate molecular crystal material, respectively, at post-Hartree-Fock level. Using those methods as well as CASPT2, GMC-QDPT, and DFT methods, geometry, bonding nature, molecular property, reactivity, and catalysis of d-electron complex system were successfully investigated and several theoretical predictions were proposed.
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