キーワード: density functional theory
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6 件のレコードが見つかりました。 1件目から6件目まで表示します。

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Supplemental_material_v4.pdf
Computational material screening for electrode materials of BaSi2 solar cells
ジャーナル論文
著者
Tomoaki Yazaki (author) (この著者で検索)
University of Yamanashi a Center for Crystal Science and Technology
;
Keisuke Arimoto (author) (この著者で検索)
;
Junji Yamanaka (author) (この著者で検索)
;
Kosuke O. Hara (author) (この著者で検索)
キーワード
Solar cells, metallic electrode, high-throughput virtual screening, work function, melting point, density functional theory
刊行年月日
2026-12-31
更新時刻
2026-03-07 12:30:04 +0900
BaSi2_point_defects_Sato_AM278.pdf
Point defects in BaSi2 identified and analyzed by electron paramagnetic resonance, photoluminescence and density functional theory
ジャーナル論文
著者
Takuma Sato (author) (この著者で検索)
;
Jean-Marie Mouesca (author) (この著者で検索)
;
Anne-Laure Barra (author) (この著者で検索)
;
Didier Gourier (author) (この著者で検索)
;
Motoharu Imai (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Takashi Suemasu (author) (この著者で検索)
;
Serge Gambarelli (author) (この著者で検索)
キーワード
silicide, semiconductor, point defects, electron paramagnetic resonance, density functional theory
刊行年月日
2024-07-29
更新時刻
2024-08-26 12:30:40 +0900
64_MT-MH2022006.pdf
Catalytic Properties and Their Relation with Adsorption Energies Calculated by Density Functional Theory in Pd-Containing 1/1 Approximant Crystals
ジャーナル論文
著者
Haruka Yoshikawa (author) (この著者で検索)
National Institute for Materials Science
;
Farid Labib (author) (この著者で検索)
;
Ya Xu (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Ryuji Tamura (author) (この著者で検索)
キーワード
catalyst, approximant crystals, acetylene hydrogenation, density functional theory
刊行年月日
2023-10-01
更新時刻
2024-09-20 12:30:21 +0900
ACSOmega9(2024)24831.pdf
Unveiling the Intermolecular Interactions between Drug 5-Fluorouracil and Watson–Crick/Hoogsteen Base Pairs: A Computational Analysis
ジャーナル論文
著者
Natarajan Sathiyamoorthy Venkataramanan (author) (この著者で検索)
;
Ambigapathy Suvitha (author) (この著者で検索)
;
Ryoji Sahara (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI
キーワード
density functional theory, Watson−Crick/Hoogsteen Base Pairs, 5-fluorouracil
刊行年月日
2024-06-11
更新時刻
2024-06-25 12:30:13 +0900
71886.pdf
Shaping Maximally Localized Wannier Functions via Discrete Adiabatic Transport
ジャーナル論文
著者
Yuji Hamai (author) (この著者で検索)
;
Katsunori Wakabayashi (author) (この著者で検索)
National Institute for Materials Science
ORCID
キーワード
Wannier function, maximally localized Wannier function, density functional theory, adiabatic transport theory, Berry phase, Zak phase, Wilson loop
刊行年月日
2026-07-15
更新時刻
2026-06-16 11:13:40 +0900
Li_JAmChemSoc148_2026_2.pdf
Spin State in Au Porphyrins Modulated by Charge Transfer on Au(111)
ジャーナル論文
著者
Donglin Li (author) (この著者で検索)
National Institute for Materials Science Center for Basic Research on Materials
ORCID ;
Manish Kumar (author) (この著者で検索)
Institute of Physics, Academy of Sciences of the Czech Republic
ORCID ;
Oleksandr Stetsovych (author) (この著者で検索)
Institute of Physics, Academy of Sciences of the Czech Republic
;
Benjamin Lowe (author) (この著者で検索)
Institute of Physics, Academy of Sciences of the Czech Republic,
ORCID ;
Rima Sengupta (author) (この著者で検索)
Ritsumeikan University
;
Hironobu Hayashi (author) (この著者で検索)
National Institute for Materials Science Center for Basic Research on Materials
ORCID SAMURAI ;
Hiromitsu Maeda (author) (この著者で検索)
Ritsumeikan University
ORCID ;
Pavel Jelínek (author) (この著者で検索)
Institute of Physics, Academy of Sciences of the Czech Republic
ORCID ;
Shigeki Kawai (author) (この著者で検索)
National Institute for Materials Science Center for Basic Research on Materials
ORCID SAMURAI
キーワード
scanning tunneling microscopy, noncontact atomic force microscopy, single-molecule spintronics, Au porphrins, spin-state modulation, molecule magnets, density functional theory
刊行年月日
2026-04-08
更新時刻
2026-04-09 15:00:14 +0900
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