| Project/Area Number |
18K05036
|
|---|
| Research Category |
Grant-in-Aid for Scientific Research (C)
|
| Allocation Type | Multi-year Fund |
|---|
| Section | 一般 |
|---|
| Review Section |
Basic Section 32010:Fundamental physical chemistry-related
|
|---|
| Research Institution | Kyushu University |
|---|
Principal Investigator |
|
|---|
| Project Period (FY) |
2018-04-01 – 2022-03-31
|
| Project Status |
Completed (Fiscal Year 2021)
|
| Budget Amount *help |
¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2020: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2019: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2018: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
|
|---|
| Keywords | 溶液内擬縮退系 / 多配置電子状態理論 / 相対論的電子状態理論 / 積分方程式理論 / 理論化学 |
|---|
| Outline of Final Research Achievements |
We developed multiconfigurational methods applicable to complicated electronic structures of large molecules and integral-equation-theory based methods for quasidegenerate system in solution phase, and applied them to chemical phenomena in solutions including biological and metal systems: New active space GORMAS for MCSCF method, relativistic two-electron repulsive operator for Douglas-Kroll method, implementation of state-averaged MCSCF method into (3D-)RISM-SCF, pKa value by 3D-RISM-SCF theory coupled with linear correction, effect of molecular orientation correlation on solvation free energy in RISM theory, description of large conformational changes of proteins in cosolvents, and Effect of molecular orientation correlation on solvation free energy of RISM theory, description of large conformational changes of proteins in co-solvents, etc.
|
| Academic Significance and Societal Importance of the Research Achievements |
溶液内化学過程を分子論的に取り扱う基本的な手法を与えるとともに，触媒化学，生物化学，生物物理など，工業・医療・創薬等を支える基礎的分野への知見を提供した。
|
