7 records found.
CSIML: a cost-sensitive and iterative machine-learning method for small and imbalanced materials data sets
- Journal article
- Creator
-
Shengzhou Li (author) (Search by this author)
;
Ayako Nakata (author) (Search by this author)
- Keyword
- cost-sensitive, iterative machine-learning method, small and imbalanced materials data sets, chemical knowledge, CSIML
- Date published
- 2024-05-02
- Updated at
- 2024-11-28 16:30:28 +0900
First-principles prediction of supported metal nanoparticle structures based on Wulff–Winterbottom construction
- Journal article
- Creator
-
;Miyu Onishi (author) (Search by this author);Ayako Nakata (author) (Search by this author)Hiromi Nakai (author) (Search by this author)
- Keyword
- Metal nanoparticles, First-principles calculation, Wulff construction, Winterbottom construction, Surface energy
- Date published
- 2026-07-02
- Updated at
- 2026-07-09 08:30:12 +0900
Theoretical search for characteristic atoms in supported gold nanoparticles: a large-scale DFT study
- Journal article
- Creator
-
Shengzhou Li (author) (Search by this author)National Institute for Materials Science
;
Tsuyoshi Miyazaki (author) (Search by this author)National Institute for Materials Science
;
Ayako Nakata (author) (Search by this author)National Institute for Materials Science
- Keyword
- Large-scale DFT, gold nanoparticle, supported nanoparticle, statistic analysis, density of states, principal component analysis, first-principles calculation
- Date published
- 2024-06-21
- Updated at
- 2024-08-31 08:30:29 +0900
Structure Prediction of Metal Nanoparticles Using Wulff Theorem and First Principles Calculation
- Journal article
- Creator
-
;Miyu ONISHI (author) (Search by this author);Shota OHNO (author) (Search by this author)Ayako NAKATA (author) (Search by this author)
;
Hiromi NAKAI (author) (Search by this author)
- Keyword
- Metal nanoparticle, Wulff construction, First-principles calculation, Surface energy, Plane index
- Date published
- 2024-10-17
- Updated at
- 2024-12-10 16:54:11 +0900
Large-scale DFT calculations of multi-component glass systems (SiO2)0.70(Al2O3)0.13(XO)0.17 (X = Mg, Ca, Sr, Ba) : Accuracy of classical force fields
- Journal article
- Creator
-
;Atsushi Tanaka (author) (Search by this author);Atsuki Saito (author) (Search by this author);Takashi Murata (author) (Search by this author)Ayako Nakata (author) (Search by this author)National Institute for Materials Science
;
Tsuyoshi Miyazaki (author) (Search by this author)National Institute for Materials Science
- Keyword
- Multi-component glass, First-principles calculations, Large-scale DFT, Classical force fields, Molecular dynamics simulations
- Date published
- 2023-11-25
- Updated at
- 2024-03-05 16:30:21 +0900
Reactive molecular dynamics simulation on DNA double-strand breaks induced by hydrogen elimination
- Journal article
- Creator
-
Hiroaki Nakamura (author) (Search by this author)
https://orcid.org/0000-0002-0593-8810
(unauthenticated)
;
;Kento Ishiguro (author) (Search by this author)Ayako Nakata (author) (Search by this author)National Institute for Materials Science
;
;Shunsuke Usami (author) (Search by this author)Seiki Saito (author) (Search by this author)
https://orcid.org/0000-0002-0332-8189
(unauthenticated)
;
Susumu Fujiwara (author) (Search by this author) - Keyword
- strand breaks, telomeric DNA, β-decay, Molecular dynamics simulations, reactive force field
- Date published
- 2024-12-02
- Updated at
- 2025-12-10 08:30:41 +0900
Ultra-stable and highly reactive colloidal gold nanoparticle catalysts protected using multi-dentate metal oxide nanoclusters
- Journal article
- Creator
-
Kang Xia (author) (Search by this author)
https://orcid.org/0000-0002-9376-8953
(unauthenticated)
;
Takafumi Yatabe (author) (Search by this author)
https://orcid.org/0000-0001-5504-4762
(unauthenticated)
;
;Kentaro Yonesato (author) (Search by this author);Soichi Kikkawa (author) (Search by this author)Seiji Yamazoe (author) (Search by this author)
https://orcid.org/0000-0002-8382-8078
(unauthenticated)
;
Ayako Nakata (author) (Search by this author)
;
Ryo Ishikawa (author) (Search by this author)
https://orcid.org/0000-0001-5801-0971
(unauthenticated)
;
Naoya Shibata (author) (Search by this author)
https://orcid.org/0000-0003-3548-5952
(unauthenticated)
;
Yuichi Ikuhara (author) (Search by this author)
https://orcid.org/0000-0003-3886-005X
(unauthenticated)
;
Kazuya Yamaguchi (author) (Search by this author)
https://orcid.org/0000-0002-7661-4936
(unauthenticated)
;
Kosuke Suzuki (author) (Search by this author)
https://orcid.org/0000-0002-8123-1462
(unauthenticated)
- Keyword
- gold nanoparticles, multi-dentate metal oxide nanoclusters, colloidal gold nanoparticle catalysts, polyoxometalates
- Date published
- 2024-02-06
- Updated at
- 2024-11-28 16:30:25 +0900