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
Adsorption of Cs Ions in Hydroxy-Al Interlayered Clay Minerals and the Aging Mechanism
- ジャーナル論文
- 著者
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Hiroshi Sakuma (author) (この著者で検索)National Institute for Materials Science
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Kenji Tamura (author) (この著者で検索)National Institute for Materials Science
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Shigeru Suehara (author) (この著者で検索)National Institute for Materials Science
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Kenjiro Hashi (author) (この著者で検索)National Institute for Materials Science
- キーワード
- Cesium, phlogopite, vermiculite, NMR, molecular dynamics, DFT
- 刊行年月日
- 2026-03-03
- 更新時刻
- 2026-03-05 16:30:12 +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
Engineering the electronic properties of MoTe2 via defect control
- ジャーナル論文
- 著者
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;Celal Yelgel (author) (この著者で検索)Övgü C. Yelgel (author) (この著者で検索)The Computational Modelling Laboratory, Recep Tayyip Erdogan University,
- キーワード
- Transition metal dichalcogenides, DFT, MoTe2, defect control, electronic properties
- 刊行年月日
- 2024-12-31
- 更新時刻
- 2025-07-16 16:14:08 +0900
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