| 研究実績の概要 |
This projects entails two aspects of computational quantum chemistry, namely development of advanced methods, and applying them to problems with real-world relevance.
In terms of development, we have devised not only more efficient techniques for computing energetic properties as originally proposed, but also advanced techniques for obtaining molecular structures, as well as methods for computing materials properties. In terms of applications, we have used our new methods to identify interstellar molecules, elucidate mechanisms for oxidative damage to proteins and DNAs, and determine reaction pathways for key atmospheric oxygen species
This research has directly and indirectly contributed to the production of 12 internationally peer-reviewed journal publications. In particular, eight papers are directly relevant to key objectives of this project. In addition, the results have been presented in four national and international conferences.
|
