研究内容
- Keywords
量子化学 第一原理計算 大規模DFT計算
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
- Ayako Nakata, David R. Bowler, Tsuyoshi Miyazaki. Large-Scale DFT Methods for Calculations of Materials with Complex Structures. Journal of the Physical Society of Japan. 91 [9] (2022) 10.7566/jpsj.91.091011
- Kang Xia, Takafumi Yatabe, Kentaro Yonesato, Tomohiro Yabe, Soichi Kikkawa, Seiji Yamazoe, Ayako Nakata, Kazuya Yamaguchi, Kosuke Suzuki. Supported Anionic Gold Nanoparticle Catalysts Modified Using Highly Negatively Charged Multivacant Polyoxometalates. Angewandte Chemie International Edition. 61 [34] (2022) 10.1002/anie.202205873
- Hiroya Ishikawa, Sho Yamaguchi, Ayako Nakata, Kiyotaka Nakajima, Seiji Yamazoe, Jun Yamasaki, Tomoo Mizugaki, Takato Mitsudome. Phosphorus-Alloying as a Powerful Method for Designing Highly Active and Durable Metal Nanoparticle Catalysts for the Deoxygenation of Sulfoxides: Ligand and Ensemble Effects of Phosphorus. JACS Au. 2 [2] (2022) 419-427 10.1021/jacsau.1c00461
書籍
- MIYAZAKI, Tsuyoshi, NAKATA, Ayako, ボウラー デービット. Large-Scale First-Principles Calculation Technique for Nanoarchitectonics: Local orbital and linear-scaling DFT methods with the CONQUEST code. System-Materials Nanoarchitectonics （Springer Nature). Springer, 2022, 15.
口頭発表
- 中田 彩子. 担体の電子状態制御による金属ナノ粒子触媒活性化の機構解明と設計. さきがけ「電子やイオン等の能動的制御と反応」領域 第8回領域会議. 2022
- NAKANISHI, Waka, NAKATA, Ayako, Paola Perez, TAKEUCHI, Masayuki, Christian Joachim, SAGISAKA, Keisuke. Mechanistic Elucidation of the Formation of Gold–Cyanoarene Complexes on Au(111). The 22nd International Vacuum Congress (IVC-22) https://ivc22.org/. 2022
- 中田 彩子. 大規模第一原理計算手法の開発と複雑、不規則材料への応用. 信州大学 第14回RIMSセミナー. 2022
その他の文献
- Ayako Nakata, Jack S. Baker, Shereif Y. Mujahed, Jack T. L. Poulton, Sergiu Arapan, Jianbo Lin, Zamaan Raza, Sushma Yadav, Lionel Truflandier, Tsuyoshi Miyazaki, David R. Bowler. Large scale and linear scaling DFT with the CONQUEST code. The Journal of Chemical Physics. (2020) 164112 10.1063/5.0005074