キーワード: Density functional theory

5 件のレコードが見つかりました。

Miyamoto_2025.pdf
Construction of Machine Learning Potentials toward the Exploration of Alloy Cluster Catalysts
ジャーナル論文
著者
Kentaro Miyamoto (author) (この著者で検索)
;
Koji Shimizu (author) (この著者で検索)
;
Anh Khoa Augustin Lu (author) (この著者で検索)
ORCID SAMURAI ;
Satoshi Watanabe (author) (この著者で検索)
キーワード
High entropy alloys, Machine learning, Density functional theory, Catalysts, CO2 reduction reaction
刊行年月日
2025-05-17
更新時刻
2026-05-18 15:04:41 +0900

データセット
HeuslerDB_elecBand_ver1.0
データセット
著者
Terumasa Tadano (author) (この著者で検索)
National Institute for Materials Science Spin Theory Group, Research Center for Magnetic and Spintronic Materials
ORCID SAMURAI
キーワード
Heusler alloys, Density functional theory, Band structure
刊行年月日
2025-07-16
更新時刻
2025-10-06 16:30:11 +0900

s41598-024-55014-8.pdf
Combinatorial characterization of metastable luminous silver cations
ジャーナル論文
著者
Hirokazu Masai (author) (この著者で検索)
;
Masanori Koshimizu (author) (この著者で検索)
;
Hiroki Kawamoto (author) (この著者で検索)
;
Hiroyuki Setoyama (author) (この著者で検索)
;
Yohei Onodera (author) (この著者で検索)
ORCID SAMURAI ;
Kazutaka Ikeda (author) (この著者で検索)
;
Shingo Maruyama (author) (この著者で検索)
;
Naoki Haruta (author) (この著者で検索)
;
Tohru Sato (author) (この著者で検索)
;
Yuji Matsumoto (author) (この著者で検索)
;
Chika Takahashi (author) (この著者で検索)
;
Teruyasu Mizoguchi (author) (この著者で検索)
キーワード
Glass, Radiophotoluminescence, X-ray diffraction, Neutron diffraction, Reverse Monte Carlo, Density functional theory, X-ray absorption fine structure
刊行年月日
2024-02-26
更新時刻
2024-03-28 12:30:33 +0900

1-s2.0-S0008622324000332-main.pdf
An efficient cathode electrocatalyst for anion exchange membrane water electrolyzer
ジャーナル論文
著者
Shanmugam Ramakrishnan (author) (この著者で検索)
;
Subramanian Vijayapradeep (author) (この著者で検索)
;
Selva Chandrasekaran Selvaraj (author) (この著者で検索)
National Institute for Materials Science
ORCID ;
Jian Huang (author) (この著者で検索)
;
S.C. Karthikeyan (author) (この著者で検索)
;
Rambabu Gutru (author) (この著者で検索)
;
Natarajan Logeshwaran (author) (この著者で検索)
;
Tsuyoshi Miyazaki (author) (この著者で検索)
ORCID SAMURAI ;
Mohamed Mamlouk (author) (この著者で検索)
;
Dong Jin Yoo (author) (この著者で検索)
キーワード
Hierarchical MoS2, Pt–C core-shell, Density functional theory, In-situ Raman analysis, Anion exchange membrane water electrolyzer
刊行年月日
2024-01-15
更新時刻
2024-03-04 16:30:11 +0900

[Vol. 48]Origins of Macroscopic Friction Linked to Energy Landscape on the Nanoscale_ WPI-MANA.pdf
[Research Highlights Vol.48] Origins of Macroscopic Friction Linked to Energy Landscape on the Nanoscale
雑誌
コレクション
Research Highlights
著者
International Center for Materials Nanoarchitectonics (WPI-MANA) (author) (この著者で検索)
National Institute for Materials Science
キーワード
Clays, Layered minerals, Mica, Kaolinite, Friction coefficients, Geophysics, Natural faults, Interlayer bonding, First-principles simulation, Density functional theory, van der Waals interaction
刊行年月日
2019-03-19
更新時刻
2023-12-25 00:30:23 +0900