- Address
- 305-0044 茨城県つくば市並木1-1 [アクセス]
外部併任先
- 筑波大学システム情報工学研究群
研究内容
- Keywords
密度汎関計算 機械学習 金属 ナノ粒子
計算科学、情報工学
出版物2004年以降のNIMS所属における研究成果や出版物を表示しています。
論文
- Shengzhou Li, Tsuyoshi Miyazaki, Ayako Nakata. Theoretical search for characteristic atoms in supported gold nanoparticles: a large-scale DFT study. Physical Chemistry Chemical Physics. 26 [30] (2024) 20251-20260 10.1039/d4cp01094a Open Access
- Shengzhou Li, Ayako Nakata. CSIML: a cost-sensitive and iterative machine-learning method for small and imbalanced materials data sets. Chemistry Letters. 53 [5] (2024) upae090 10.1093/chemle/upae090 Open Access
口頭発表
- NAKATA, Ayako, LI, Shengzhou, MIYAZAKI, Tsuyoshi. Large-Scale DFT Calculations on Size and Site Dependences of Atomic and Electronic Structures in Metallic Nanoparticle Catalysts. PRiME 2024. 2024
- NAKATA, Ayako, LI, Shengzhou, BOWLER, David, MIYAZAKI, Tsuyoshi. Size- and site-dependence of atomic and electronic structures in metallic nanoparticles by large-scale DFT calculations. International Workshop on Hyperordered Structures and Quantum Materials. 2024
- NAKATA, Ayako, LI, Shengzhou, BOWLER, David, MIYAZAKI, Tsuyoshi. Large-scale DFT calculations on size- and site-dependences of electronic structures in metallic nanoparticle catalysts. The 8th Japan-Czech-Slovakia (JCS) International Symposium on Theoretical Chemistry. 2024 招待講演
この機能は所内限定です。
この機能は所内限定です。