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
- 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
- Hiroya Ishikawa, Min Sheng, Ayako Nakata, Kiyotaka Nakajima, Seiji Yamazoe, Jun Yamasaki, Sho Yamaguchi, Tomoo Mizugaki, Takato Mitsudome. Air-Stable and Reusable Cobalt Phosphide Nanoalloy Catalyst for Selective Hydrogenation of Furfural Derivatives. ACS Catalysis. 11 [2] (2021) 750-757 10.1021/acscatal.0c03300
- Haolun Li, Susumu Fujiwara, Hiroaki Nakamura, Tomoko Mizuguchi, Ayako Nakata, Tsuyoshi Miyazaki, Shinji Saito. Structural change of damaged polyethylene by beta-decay of substituted tritium using reactive force field. Japanese Journal of Applied Physics. 60 [SA] (2021) SAAB06 10.35848/1347-4065/abbdc8
Presentations
- NAKATA, Ayako, MIYAZAKI, Tsuyoshi, ボウラー デービット. Large-Scale DFT Calculations for Materials with Complicated Structures. MANA International Symposium 2021 jointly with ICYS. 2021
- 中田 彩子. A03-1理論解明班の紹介と展望. 「超秩序構造が創造する物性科学」2020年度キックオフミーティング. 2020
- NAKATA, Ayako, MIYAZAKI, Tsuyoshi. Atomic and electronic structure analysis of metallic nanoparticle catalysts by large-scale DFT calculations. MATERIALS RESEARCH MEETING 2019. 2019
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