絞り込み解除

6 件のレコードが見つかりました。

isplasma2024nakamura-fin.pdf
Reactive molecular dynamics simulation on DNA double-strand breaks induced by hydrogen elimination
論文
著者
Hiroaki Nakamura ORCID ; Kento Ishiguro ; Ayako Nakata SAMURAI ORCID ; Shunsuke Usami ; Seiki Saito ORCID ; Susumu Fujiwara
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
23_2024-0023.pdf
Structure Prediction of Metal Nanoparticles Using Wulff Theorem and First Principles Calculation
論文
著者
Miyu ONISHI ; Shota OHNO ; Ayako NAKATA SAMURAI ORCID ; Hiromi NAKAI
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
upae090 (1).pdf
CSIML: a cost-sensitive and iterative machine-learning method for small and imbalanced materials data sets
論文
著者
Shengzhou Li SAMURAI ORCID ; Ayako Nakata SAMURAI ORCID
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
s41467-024-45066-9.pdf
Ultra-stable and highly reactive colloidal gold nanoparticle catalysts protected using multi-dentate metal oxide nanoclusters
論文
著者
Kang Xia ORCID ; Takafumi Yatabe ORCID ; Kentaro Yonesato ; Soichi Kikkawa ; Seiji Yamazoe ORCID ; Ayako Nakata SAMURAI ORCID ; Ryo Ishikawa ORCID ; Naoya Shibata ORCID ; Yuichi Ikuhara ORCID ; Kazuya Yamaguchi ORCID ; Kosuke Suzuki ORCID
キーワード
gold nanoparticles, multi-dentate metal oxide nanoclusters, colloidal gold nanoparticle catalysts, polyoxometalates
刊行年月日
更新時刻
2024-11-28 16:30:25 +0900
出版版：2024_PhysChemChemPhys_26_20251.pdf
Theoretical search for characteristic atoms in supported gold nanoparticles: a large-scale DFT study
論文
著者
Shengzhou Li SAMURAI ORCID ; Tsuyoshi Miyazaki SAMURAI ORCID ; Ayako Nakata SAMURAI ORCID
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
1-s2.0-S0022309323005793-main.pdf
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
論文
著者
Atsushi Tanaka ; Atsuki Saito ; Takashi Murata ; Ayako Nakata SAMURAI ORCID ; Tsuyoshi Miyazaki SAMURAI ORCID
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