Theoretically designed M@diaza[2.2.2]cryptand complexes: the role of non-covalent interactions in promoting NLO properties of organic electrides
- ジャーナル論文
- 著者
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;Atazaz Ahsin (author) (この著者で検索)Toyota Central R&D Labs. Inc;Aamna Qamar (author) (この著者で検索);Qing Lu (author) (この著者で検索)Chinese Academy of Sciences Beijing National Laboratory for Molecular SciencesWensheng Bian (author) (この著者で検索)Chinese Academy of Sciences Beijing National Laboratory for Molecular Sciences
- キーワード
- Electrides, Excess electrons, Optoelectronic, Molecular dynamics, DFT
- 刊行年月日
- 2024-12-31
- 更新時刻
- 2024-06-03 16:30:17 +0900
Cold SiO2-rich slabs reaching the CMB revealed by the seifertite phase boundary
- ジャーナル論文
- 著者
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;Ryosuke Sinmyo (author) (この著者で検索);Saori Kawaguchi-Imada (author) (この著者で検索);Rei Sato (author) (この著者で検索);Keisuke Otsuru (author) (この著者で検索);Kenji Kawai (author) (この著者で検索)Hiroshi Sakuma (author) (この著者で検索)
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Shigeru Suehara (author) (この著者で検索)
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;Takayuki Ishii (author) (この著者で検索)Shuhou Maitani (author) (この著者で検索) - キーワード
- DFT, Seifertite
- 刊行年月日
- 2026-05-30
- 更新時刻
- 2026-08-31 17:52:18 +0900
MFe6X4 system (M = Mg, Sc, Zr; X = Al, Si, P, Ga, Ge, In, Sn, Sb) as possible ’gap’ magnets
- ジャーナル論文
- 著者
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;Alena Vishina (author) (この著者で検索)Uppsala University a Department of Physics and Astronomy;Rebecca Clulow (author) (この著者で検索);Daniel Hedlund (author) (この著者で検索);Vitalii Shtender (author) (この著者で検索);Peter Svedlindh (author) (この著者で検索);Martin Sahlberg (author) (この著者で検索);Olle Eriksson (author) (この著者で検索)Heike C. Herper (author) (この著者で検索)
- キーワード
- Permanent magnets, magnetic anisotropy, DFT, magnetism, rare-earth-free
- 刊行年月日
- 2025-12-31
- 更新時刻
- 2025-08-18 16:30:29 +0900
Assessing Ni2(dobpdc) Anchoring for Mitigating Lithium Polysulfide Dissolution in Lithium–Sulfur Batteries
- ジャーナル論文
- 著者
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Kuan-Yu Lin (author) (この著者で検索)
https://orcid.org/0000-0002-2426-5543
(unauthenticated)
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;Mei-Ru Lai (author) (この著者で検索);Minoru Otani (author) (この著者で検索)Tsuyoshi Miyazaki (author) (この著者で検索)National Institute for Materials Science
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Jyh-Chiang Jiang (author) (この著者で検索) - キーワード
- Li-S battery, DFT, 3D-RISM, MOF
- 刊行年月日
- 2024-10-03
- 更新時刻
- 2024-11-21 16:30:34 +0900
Numerical atomic basis orbitals from H to Kr
- ジャーナル論文
- 著者
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;T. Ozaki (author) (この著者で検索)H. Kino (author) (この著者で検索)National Institute for Materials Science
- キーワード
- OpenMX, first-principles calculation, DFT, LCAO, numerical atomic basis, benchmark, molecules, bulks
- 刊行年月日
- 2004-05-28
- 更新時刻
- 2024-01-05 22:11:39 +0900