キーワード: density functional theory
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8 件のレコードが見つかりました。

STAMMethods4(2024)2412968.pdf
First-principles thermodynamic modeling for the Al-Nb-Ni ternary system
ジャーナル論文
著者
Arkapol Saengdeejing (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Ryoji Sahara (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Yoshiaki Toda (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI
キーワード
CALPHAD, density functional theory, SQS, first principles, thermodynamic database, Al-Nb-Ni
刊行年月日
2024-12-31
更新時刻
2024-12-05 12:47:48 +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
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
MSb2_SM.pdf
Thermoelectric properties of marcasite-type compounds MSb2 (M = Ta, Nb): a combined experimental and computational study
ジャーナル論文
著者
Shamim Sk (author) (この著者で検索)
; ORCID SAMURAI ; ORCID SAMURAI
キーワード
Thermoelectric properties, density functional theory, electronic structure, electron and hole pockets, semi-classical Boltzmann theory, power factor
刊行年月日
2025-03-31
更新時刻
2026-02-18 12:30:04 +0900
Statistical Analysis of Interatomic Transfer Integrals for exploring high-mobility organic semiconductors.pdf
Statistical Analysis of Interatomic Transfer Integrals for exploring high-mobility organic semiconductors
ジャーナル論文
著者
Koki Ozawa (author) (この著者で検索)
Toyota Central R&D Labs. Inc
;
Tomoharu Okada (author) (この著者で検索)
;
Hiroyuki Matsui (author) (この著者で検索)
Yamagata University Research Center for Organic Electronics (ROEL)
キーワード
Organic semiconductors, transfer integrals, density functional theory, materials informatics, organic transistors
刊行年月日
2024-12-31
更新時刻
2024-06-04 08:30:18 +0900
s43246-025-01011-x.pdf
Near-surface defects break symmetry in water adsorption on CeO2−x(111)
ジャーナル論文
著者
ORCID SAMURAI ;
Manuel González Lastre (author) (この著者で検索)
ORCID ;
Kyungmin Kim (author) (この著者で検索)
ORCID ;
Estefanía Fernández-Villanueva (author) (この著者で検索)
ORCID ;
Pablo Pou (author) (この著者で検索)
ORCID ;
Masayuki Abe (author) (この著者で検索)
ORCID ; ORCID SAMURAI ; ORCID SAMURAI ;
M. Verónica Ganduglia-Pirovano (author) (この著者で検索)
ORCID ;
Ruben Perez (author) (この著者で検索)
ORCID
キーワード
scanning probe microscopy, cerium dioxide, water, surface, thin films, density functional theory
刊行年月日
2026-01-23
更新時刻
2026-02-08 08:30:20 +0900
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
d2ta08581j.pdf
A high voltage aqueous proton battery using an optimized operation of a MoO3 positive electrode
ジャーナル論文
著者
Atsunori Ikezawa (author) (この著者で検索)
Tokyo Institute of Technology
ORCID ;
KOYAMA, Yukinori (author) (この著者で検索)
National Institute for Materials Science Research and Services Division of Materials Data and Integrated System/Device Materials Informatics Group
ORCID SAMURAI ;
Tadaaki Nishizawa (author) (この著者で検索)
Tokyo Institute of Technology
;
Hajime Arai (author) (この著者で検索)
Tokyo Institute of Technology
ORCID
キーワード
proton battery, molybdenum trioxide, operando x-ray diffraction, density functional theory
刊行年月日
2023-01-06
更新時刻
2024-01-05 22:11:59 +0900