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

esi_clean.pdf
Multiobjective Solid Electrolyte Design of Tetragonal and Cubic Inverse-Perovskites for All-Solid-State Lithium-Ion Batteries by High-Throughput Density Functional Theory Calculations and AI-Driven Methods
ジャーナル論文
著者
JALEM Randy (author) (この著者で検索)
National Institute for Materials Science Research Center for Energy and Environmental Materials (GREEN)/Battery and Cell Materials Field/Interface Electrochemistry Group
ORCID SAMURAI ;
TATEYAMA Yoshitaka (author) (この著者で検索)
National Institute for Materials Science Research Center for Energy and Environmental Materials (GREEN)/Battery and Cell Materials Field/Interface Electrochemistry Group
ORCID SAMURAI ;
TAKADA Kazunori (author) (この著者で検索)
National Institute for Materials Science Research Center for Energy and Environmental Materials (GREEN)/Battery and Cell Materials Field/Solid-State Battery Group
ORCID SAMURAI ;
JANG Seonghoon (author) (この著者で検索)
National Institute for Materials Science Research Center for Energy and Environmental Materials (GREEN)/Battery and Cell Materials Field/Interface Electrochemistry Group
キーワード
all solid state batteries, solid electrolytes, density functional theory, materials informatics, machine learning, novel materials search
刊行年月日
2023-09-07
更新時刻
2024-08-28 08:30:15 +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
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
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
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