2 records found.
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
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