2013 Fiscal Year Final Research Report
ab initio quantum statistical calculations of proton and deutron transfer reactions
| Project/Area Number |
22750023
|
|---|
| Research Category |
Grant-in-Aid for Young Scientists (B)
|
| Allocation Type | Single-year Grants |
|---|
| Research Field |
Physical chemistry
|
|---|
| Research Institution | Japan Atomic Energy Agency |
|---|
Principal Investigator |
SHIGA Motoyuki 独立行政法人日本原子力研究開発機構, システム計算科学センター, 研究員 (40370407)
|
|---|
| Project Period (FY) |
2010-04-01 – 2014-03-31
|
| Keywords | 第一原理計算 / 分子動力学法 / 経路積分法 / 水素結合 / 同位体効果 / 量子効果 / 温度効果 / プロトン移動 |
|---|
| Research Abstract |
In this project, ab initio path integral simulation has been established, in which nuclear fluctuation due to quantum and thermal effects is taken into account exactly. This method is used to study theoretically the chemical nature of various hydrogen-bonded systems such as aqueous solutions and nuclear base pairs, as well as their deuterated species. In 2010, Distinguished Young Scientist of Japan Society for Molecular Science and Academic Award of The Molecular Simulation Society of Japan, were awarded to this achievement.
|
