HOME > Profile > NAKATA, Ayako
- Address
- 305-0044 1-1 Namiki Tsukuba Ibaraki JAPAN [Access]
Research
- Keywords
Quantum chemistry, First-principles calculation, Large-scale DFT simulation
PublicationsNIMS affiliated publications since 2004.
Research papers
- 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
- Min Sheng, Sho Yamaguchi, Ayako Nakata, Seiji Yamazoe, Kiyotaka Nakajima, Jun Yamasaki, Tomoo Mizugaki, Takato Mitsudome. Hydrotalcite-Supported Cobalt Phosphide Nanorods as a Highly Active and Reusable Heterogeneous Catalyst for Ammonia-Free Selective Hydrogenation of Nitriles to Primary Amines. ACS Sustainable Chemistry & Engineering. 9 [33] (2021) 11238-11246 10.1021/acssuschemeng.1c03667
- Waka Nakanishi, Ayako Nakata, Paola Perez, Masayuki Takeuchi, Christian Joachim, Keisuke Sagisaka. The Emergence of Multiple Coordination Numbers in Gold–Cyanoarene Complexes: A Study of the On-Surface Coordination Mechanism. The Journal of Physical Chemistry C. 125 [18] (2021) 9937-9946 10.1021/acs.jpcc.1c02456
Books
Presentations
- 中田 彩子. 大規模・高精度な第一原理計算による超秩序構造の機能解明とデザイン. 「超秩序構造が創造する物性科学」第３回成果報告会. 2022
- 宮崎 剛, 中田 彩子. 大規模第一原理計算プログラム CONQUESTの開発と公開： ナノ構造物質の原子と電子の振る舞いをコンピュータで解明. ＳＡＴテクノロジー・ショーケース ２０２２. 2022
- 中田 彩子, ボウラー デービット, 宮崎 剛. 大規模第一原理計算による超秩序構造の解析. 第15回物性科学領域横断研究会. 2021
Misc
- 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