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

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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
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
systematic-c-c-bond-cleavage-in-oligomers-via-diels-alder-reaction-on-au(111).pdf
Systematic C–C Bond Cleavage in Oligomers via Diels–Alder Reaction on Au(111)
ジャーナル論文
著者
Donglin Li (author) (この著者で検索)
;
Tatsuhiko Ohto (author) (この著者で検索)
Nagoya University
ORCID ;
Tomohiko Nishiuchi (author) (この著者で検索)
Osaka University
ORCID ;
Shino Takeuchi (author) (この著者で検索)
Osaka University
;
Yuki Nishide (author) (この著者で検索)
Nagoya University
;
Hajime Kimizuka (author) (この著者で検索)
Nagoya University
ORCID ;
Takashi Kubo (author) (この著者で検索)
Osaka University
ORCID ; ORCID SAMURAI
キーワード
on-surface synthesis, fragmentation, Diels-Alder reaction, scanning tunneling microscopy, density functional theory, oligonomers
刊行年月日
2025-10-14
更新時刻
2025-10-21 16:06:44 +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
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