7 件のレコードが見つかりました。
CSIML: a cost-sensitive and iterative machine-learning method for small and imbalanced materials data sets
- ジャーナル論文
- 著者
-
Shengzhou Li (author) (この著者で検索)
;
Ayako Nakata (author) (この著者で検索)
- キーワード
- cost-sensitive, iterative machine-learning method, small and imbalanced materials data sets, chemical knowledge, CSIML
- 刊行年月日
- 2024-05-02
- 更新時刻
- 2024-11-28 16:30:28 +0900
First-principles prediction of supported metal nanoparticle structures based on Wulff–Winterbottom construction
- ジャーナル論文
- 著者
-
;Miyu Onishi (author) (この著者で検索);Ayako Nakata (author) (この著者で検索)Hiromi Nakai (author) (この著者で検索)
- キーワード
- Metal nanoparticles, First-principles calculation, Wulff construction, Winterbottom construction, Surface energy
- 刊行年月日
- 2026-07-02
- 更新時刻
- 2026-07-09 08:30:12 +0900
Theoretical search for characteristic atoms in supported gold nanoparticles: a large-scale DFT study
- ジャーナル論文
- 著者
-
Shengzhou Li (author) (この著者で検索)National Institute for Materials Science
;
Tsuyoshi Miyazaki (author) (この著者で検索)National Institute for Materials Science
;
Ayako Nakata (author) (この著者で検索)National Institute for Materials Science
- キーワード
- Large-scale DFT, gold nanoparticle, supported nanoparticle, statistic analysis, density of states, principal component analysis, first-principles calculation
- 刊行年月日
- 2024-06-21
- 更新時刻
- 2024-08-31 08:30:29 +0900
Structure Prediction of Metal Nanoparticles Using Wulff Theorem and First Principles Calculation
- ジャーナル論文
- 著者
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;Miyu ONISHI (author) (この著者で検索);Shota OHNO (author) (この著者で検索)Ayako NAKATA (author) (この著者で検索)
;
Hiromi NAKAI (author) (この著者で検索)
- キーワード
- Metal nanoparticle, Wulff construction, First-principles calculation, Surface energy, Plane index
- 刊行年月日
- 2024-10-17
- 更新時刻
- 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
- ジャーナル論文
- 著者
-
;Atsushi Tanaka (author) (この著者で検索);Atsuki Saito (author) (この著者で検索);Takashi Murata (author) (この著者で検索)Ayako Nakata (author) (この著者で検索)National Institute for Materials Science
;
Tsuyoshi Miyazaki (author) (この著者で検索)National Institute for Materials Science
- キーワード
- Multi-component glass, First-principles calculations, Large-scale DFT, Classical force fields, Molecular dynamics simulations
- 刊行年月日
- 2023-11-25
- 更新時刻
- 2024-03-05 16:30:21 +0900
Reactive molecular dynamics simulation on DNA double-strand breaks induced by hydrogen elimination
- ジャーナル論文
- 著者
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Hiroaki Nakamura (author) (この著者で検索)
https://orcid.org/0000-0002-0593-8810
(unauthenticated)
;
;Kento Ishiguro (author) (この著者で検索)Ayako Nakata (author) (この著者で検索)National Institute for Materials Science
;
;Shunsuke Usami (author) (この著者で検索)Seiki Saito (author) (この著者で検索)
https://orcid.org/0000-0002-0332-8189
(unauthenticated)
;
Susumu Fujiwara (author) (この著者で検索) - キーワード
- strand breaks, telomeric DNA, β-decay, Molecular dynamics simulations, reactive force field
- 刊行年月日
- 2024-12-02
- 更新時刻
- 2025-12-10 08:30:41 +0900
Ultra-stable and highly reactive colloidal gold nanoparticle catalysts protected using multi-dentate metal oxide nanoclusters
- ジャーナル論文
- 著者
-
Kang Xia (author) (この著者で検索)
https://orcid.org/0000-0002-9376-8953
(unauthenticated)
;
Takafumi Yatabe (author) (この著者で検索)
https://orcid.org/0000-0001-5504-4762
(unauthenticated)
;
;Kentaro Yonesato (author) (この著者で検索);Soichi Kikkawa (author) (この著者で検索)Seiji Yamazoe (author) (この著者で検索)
https://orcid.org/0000-0002-8382-8078
(unauthenticated)
;
Ayako Nakata (author) (この著者で検索)
;
Ryo Ishikawa (author) (この著者で検索)
https://orcid.org/0000-0001-5801-0971
(unauthenticated)
;
Naoya Shibata (author) (この著者で検索)
https://orcid.org/0000-0003-3548-5952
(unauthenticated)
;
Yuichi Ikuhara (author) (この著者で検索)
https://orcid.org/0000-0003-3886-005X
(unauthenticated)
;
Kazuya Yamaguchi (author) (この著者で検索)
https://orcid.org/0000-0002-7661-4936
(unauthenticated)
;
Kosuke Suzuki (author) (この著者で検索)
https://orcid.org/0000-0002-8123-1462
(unauthenticated)
- キーワード
- gold nanoparticles, multi-dentate metal oxide nanoclusters, colloidal gold nanoparticle catalysts, polyoxometalates
- 刊行年月日
- 2024-02-06
- 更新時刻
- 2024-11-28 16:30:25 +0900