18 件のレコードが見つかりました。
First-principles thermodynamic modeling for the Al-Nb-Ni ternary system
- ジャーナル論文
- 著者
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Arkapol Saengdeejing (author) (この著者で検索)National Institute for Materials Science
;
Ryoji Sahara (author) (この著者で検索)National Institute for Materials Science
;
Yoshiaki Toda (author) (この著者で検索)National Institute for Materials Science
- 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
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
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;Shamim Sk (author) (この著者で検索)Naoki Sato (author) (この著者で検索)
;
Takao Mori (author) (この著者で検索)
- 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
Computational material screening for electrode materials of BaSi2 solar cells
- ジャーナル論文
- 著者
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;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
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
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;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
- 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
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
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;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
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;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
On‐Surface Synthesis of Silole and Disila‐Cyclooctene Derivatives
- ジャーナル論文
- 著者
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Kewei Sun (author) (この著者で検索)National Institute for Materials Science International Center for Young Scientists
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;Lauri Kurki (author) (この著者で検索)Aalto University Department of Applied Physics;Orlando J. Silveira (author) (この著者で検索)Aalto University Department of Applied Physics;Tomohiko Nishiuchi (author) (この著者で検索)Osaka University Department of Chemistry, Graduate School of Science;Takashi Kubo (author) (この著者で検索)Osaka University Department of Chemistry, Graduate School of Science;Adam S. Foster (author) (この著者で検索)Aalto University Department of Applied PhysicsShigeki Kawai (author) (この著者で検索)National Institute for Materials Science Center for Basic Research on Materials
- キーワード
- on-surface synthesis, sila-cyclic rings, scanning tunneling microscopy/spectroscopy, density functional theory, nanoribbon structures
- 刊行年月日
- 2024-04-24
- 更新時刻
- 2024-04-25 16:30:15 +0900
Statistical Analysis of Interatomic Transfer Integrals for exploring high-mobility organic semiconductors
- ジャーナル論文
- 著者
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;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
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
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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
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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
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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
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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
[Research Highlights Vol.45] Artificial Intelligence Learns to Predict Photo-Functional Molecules
- 雑誌
- コレクション
- Research Highlights
- 著者
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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
- artificial intelligence, organic molecules, molecule design, density functional theory, photofunctional molecules
- 刊行年月日
- 2018-12-20
- 更新時刻
- 2023-12-25 00:30:22 +0900
Shaping Maximally Localized Wannier Functions via Discrete Adiabatic Transport
- ジャーナル論文
- 著者
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;Yuji Hamai (author) (この著者で検索)Katsunori Wakabayashi (author) (この著者で検索)
https://orcid.org/0000-0002-9147-9939
(unauthenticated)
National Institute for Materials Science
- 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