Ayako Nakata

Profile Information

Affiliation: Senior researcher, National Institute for Materials Science

Degree: 博士(理学)(早稲田大学)

Researcher number: 20595152
ORCID ID: https://orcid.org/0000-0002-3311-6283
J-GLOBAL ID: 201801004377677327
researchmap Member ID: B000332225

External link

Research Areas

Natural sciences / Mathematical physics and basic theory /

Papers

Supported Anionic Gold Nanoparticle Catalysts Modified Using Highly Negatively Charged Multivacant Polyoxometalates

Kang Xia, Takafumi Yatabe, Kentaro Yonesato, Tomohiro Yabe, Soichi Kikkawa, Seiji Yamazoe, Ayako Nakata, Kazuya Yamaguchi, Kosuke Suzuki

Angewandte Chemie, 134(34), Aug 22, 2022
Supported Anionic Gold Nanoparticle Catalysts Modified Using Highly Negatively Charged Multivacant Polyoxometalates

Kang Xia, Takafumi Yatabe, Kentaro Yonesato, Tomohiro Yabe, Soichi Kikkawa, Seiji Yamazoe, Ayako Nakata, Kazuya Yamaguchi, Kosuke Suzuki

Angewandte Chemie International Edition, Jun 13, 2022
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

Hiroya Ishikawa, Sho Yamaguchi, Ayako Nakata, Kiyotaka Nakajima, Seiji Yamazoe, Jun Yamasaki, Tomoo Mizugaki, Takato Mitsudome

JACS Au, 2(2) 419-427, Feb 28, 2022
Hydrotalcite-Supported Cobalt Phosphide Nanorods as a Highly Active and Reusable Heterogeneous Catalyst for Ammonia-Free Selective Hydrogenation of Nitriles to Primary Amines

Min Sheng, Sho Yamaguchi, Ayako Nakata, Seiji Yamazoe, Kiyotaka Nakajima, Jun Yamasaki, Tomoo Mizugaki, Takato Mitsudome

ACS Sustainable Chemistry & Engineering, 9(33) 11238-11246, Aug 23, 2021
Structural change of damaged polyethylene by beta-decay of substituted tritium using reactive force field

Haolun Li, Susumu Fujiwara, Hiroaki Nakamura, Tomoko Mizuguchi, Ayako Nakata, Tsuyoshi Miyazaki, Shinji Saito

Japanese Journal of Applied Physics, 60, Jan, 2021
Air-Stable and Reusable Cobalt Phosphide Nanoalloy Catalyst for Selective Hydrogenation of Furfural Derivatives

Hiroya Ishikawa, Min Sheng, Ayako Nakata, Kiyotaka Nakajima, Seiji Yamazoe, Jun Yamasaki, Sho Yamaguchi, Tomoo Mizugaki, Takato Mitsudome

ACS Catalysis, 750-757, Jan 1, 2021
Large scale and linear scaling DFT with the CONQUEST code

Ayako Nakata, Jack S. Baker, Shereif Y. Mujahed, Jack T. L. Poulton, Sergiu Arapan, Jianbo Lin, Zamaan Raza, Sushma Yadav, Lionel Truflandier, Tsuyoshi Miyazaki …

The Journal of Chemical Physics, 152(16) 164112-164112, Apr 30, 2020 Peer-reviewedLead author
Molecular dynamics study on DNA damage by tritium disintegration

Hiroaki Nakamura, Hisanori Miyanishi, Takuo Yasunaga, Susumu Fujiwara, Tomoko Mizuguchi, Ayako Nakata, Tsuyoshi Miyazaki, Takao Otsuka, Takahiro Kenmotsu, Yuji Hatano …

Japanese Journal of Applied Physics, 59(SA) SAAE01-SAAE01, Jan 1, 2020 Peer-reviewed
A cobalt phosphide catalyst for the hydrogenation of nitriles

Takato Mitsudome, Min Sheng, Ayako Nakata, Jun Yamasaki, Tomoo Mizugaki, Koichiro Jitsukawa

Chemical Science, 11(26) 6682-6689, 2020 Peer-reviewed
High-accuracy large-scale DFT calculations using localized orbitals in complex electronic systems: the case of graphene–metal interfaces

Carlos Romero-Muñiz, Ayako Nakata, Pablo Pou, David R Bowler, Tsuyoshi Miyazaki, Rubén Pérez

Journal of Physics: Condensed Matter, 30(50) 505901-505901, Dec 19, 2018 Peer-reviewed
MD simulation on DNA decay by Tritium disintegration to Helium-3

Nakamura Hiroaki, Hatano Yuji, Saito Shinji, Miyanishi Hisanori, Fujiwara Susumu, Mizuguchi Tomoko, Yasunaga Takuo, Nakata Ayako, Miyazaki Tsuyoshi, Otsuka Takao …

Meeting Abstracts of the Physical Society of Japan, 73 368-368, 2018
Efficient Calculation of Electronic Structure Using O(N) Density Functional Theory

Ayako Nakata, Yasunori Futamura, Tetsuya Sakurai, David R Bowler, Tsuyoshi Miyazaki

Journal of Chemical Theory and Computation, 13(9) 4146-4153, Sep 12, 2017 Peer-reviewed
On low-lying excited states of extended nanographenes

Takao Tsuneda, Raman K. Singh, Ayako Nakata

Journal of Computational Chemistry, 38(23) 2020-2029, Sep 5, 2017 Peer-reviewed
Relationship between orbital energy gaps and excitation energies for long-chain systems

Takao Tsuneda, Raman K. Singh, Ayako Nakata

Journal of Computational Chemistry, 37(16) 1451-1462, Jun 15, 2016 Peer-reviewed
Optimized multi-site local orbitals in the large-scale DFT program CONQUEST

Ayako Nakata, David R. Bowler, Tsuyoshi Miyazaki

Physical Chemistry Chemical Physics, 17(47) 31427-31433, 2015 Peer-reviewedLead author
Efficient calculations with multisite local orbitals in a large-scale DFT code CONQUEST

Ayako Nakata, David R. Bowler, Tsuyoshi Miyazaki

Journal of Chemical Theory and Computation, 10(11) 4813-4822, Nov 11, 2014 Peer-reviewedLead author
Density functional theory for comprehensive orbital energy calculations

Ayako Nakata, Takao Tsuneda

Journal of Chemical Physics, 139(6) 064102-064102, Aug 14, 2013 Peer-reviewedLead author
Spin-orbit relativistic long-range corrected time-dependent density functional theory for investigating spin-forbidden transitions in photochemical reactions

Ayako Nakata, Takao Tsuneda, Kimihiko Hirao

The Journal of Chemical Physics, 135(22) 224106-224106, Dec 14, 2011 Peer-reviewedLead author
Modified Regional Self-Interaction Correction Method Based on the Pseudospectral Method†

Ayako Nakata, Takao Tsuneda, Kimihiko Hirao

The Journal of Physical Chemistry A, 114(33) 8521-8528, Aug 26, 2010 Peer-reviewedLead author
Modified Regional Self-Interaction Corrected Time-Dependent Density Functional Theory for Core Excited-State Calculations

Ayako Nakata, Takao Tsuneda, Kimihiko Hirao

JOURNAL OF COMPUTATIONAL CHEMISTRY, 30(16) 2583-2593, Dec, 2009 Peer-reviewed

Misc.

Molecular dynamics simulation on structural change of polyethylene by beta decays of substituted-tritium

藤原進, LI Haolun, 中村浩章, 中村浩章, 水口朋子, 安永卓生, 中田彩子, 宮崎剛, 大塚教雄, 剣持貴弘 …

日本物理学会講演概要集(CD-ROM), 75(1), 2020

Research Projects

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

科学研究費助成事業, 学術変革領域研究(A), 日本学術振興会, Nov, 2020 - Mar, 2025

中田彩子, 鷹野優, 森川良忠
Supervision and research support based on a platform for hyper-ordered structures science

Grants-in-Aid for Scientific Research, Grant-in-Aid for Transformative Research Areas (A), Japan Society for the Promotion of Science, Nov, 2020 - Mar, 2025
Development of large-scale first-principles MD and its applications of nano-structured materials

Grants-in-Aid for Scientific Research, Grant-in-Aid for Scientific Research (B), Japan Society for the Promotion of Science, Apr, 2018 - Mar, 2022

MIYAZAKI Tsuyoshi
Large-scale DFT calculations of active sites around the interface in metallic nanoparticle catalytic systems

Grants-in-Aid for Scientific Research, Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area), Japan Society for the Promotion of Science, Apr, 2017 - Mar, 2019
超大規模第一原理計算による担体上金属ナノ粒子触媒における活性サイトの研究

科学研究費助成事業, 新学術領域研究(研究領域提案型), 日本学術振興会, Apr, 2015 - Mar, 2017

中田彩子
Development of analysis methods for spin-orbit interactions in large-scale biomaterials

Grants-in-Aid for Scientific Research, Grant-in-Aid for Young Scientists (B), Japan Society for the Promotion of Science, Apr, 2013 - Mar, 2015

NAKATA Ayako

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