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[論文] | [書籍] | [会議録] | [口頭発表] | [その他の文献] | [公開特許出願]
論文 TSV
2024
- 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
書籍 TSV
会議録 TSV
口頭発表 TSV
2025
- NAKATA, Ayako, LI, Shengzhou, ボウラー デービット, MIYAZAKI, Tsuyoshi. Efficient local electronic structure analysis for large-scale DFT calculations of metallic nanoparticle catalysts. Psi-k conference 2025. 2025
- NAKATA, Ayako, LI, Shengzhou, ボウラー デービット, MIYAZAKI, Tsuyoshi. Large-scale DFT calculation method and its applications on metallic nanoparticle catalysts. ACS Fall 2025. 2025 招待講演
- NAKATA, Ayako, LI, Shengzhou, ボウラー デービット, MIYAZAKI, Tsuyoshi. Theoretical search for characteristic atoms in metallic nanoparticles by Large-scale DFT and statistical analysis. 11th Conference of the Asia-Pacific Association of Theoretical and Computational Chemistry (APATCC11). 2025 招待講演
2024
- 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, ボウラー デービット, 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, ボウラー デービット, 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
- NAKATA, Ayako, LI, Shengzhou, ボウラー デービット, MIYAZAKI, Tsuyoshi. Large-scale DFT calculations for nanoarchitectonics. APS March Meeting 2024. 2024 招待講演
- NAKATA, Ayako, LI, Shengzhou, ボウラー デービット, MIYAZAKI, Tsuyoshi. Large-scale DFT calculations using CONQUEST for materials with complex structures. Massively Parallel Programming in Quantum Chemistry and Physics (MPQCP 2024). 2024 招待講演
2023
- LI, Shengzhou, MIYAZAKI, Tsuyoshi, NAKATA, Ayako. Large-scale DFT and machine learning for the investigation of electronic structure: a study on supported metallic nanoparticles. TACC2023. 2023
- NAKATA, Ayako, LI, Shengzhou, ボウラー デービット, MIYAZAKI, Tsuyoshi. Large-scale DFT calculations on supported Au nanoparticle catalysts. 2023 Taiwan-Japan Symposium on Reaction Control. 2023
- LI, Shengzhou, MIYAZAKI, Tsuyoshi, NAKATA, Ayako. Large-scale DFT and machine learning assisted studying on atomic and electronic structure of supported metallic nanoparticles. 超秩序構造科学 第3回若手の学校. 2023
- 李 盛洲, 宮崎 剛, 中田 彩子. 大規模DFT計算と機械学習の連携による担持金属ナノ粒子触媒の電子状態解析. 第25回理論科学討論会. 2023
- LI, Shengzhou, MIYAZAKI, Tsuyoshi, NAKATA, Ayako. Theoretical investigation of atomic and electronic structures of supported metallic nanoparticles by large-scale DFT and machine learning. 日本化学会第103春季年会. 2023
- 中田 彩子, 李 盛洲, 宮崎 剛. 大規模DFT計算と機械学習による金属ナノ粒子-担体界面の構造および電子状態解析. 日本物理学会2023年春季大会. 2023
2022
- 北村 尚斗, 小野寺 陽平, 松原 暉, 李 盛洲, 中田 彩子, 石橋 千晶, 井手本 康. リチウムイオン電池用負極材料TiNb2O7の局所構造の検討. 電気化学会第89回大会. 2022