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
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
Understanding the interplay of defects, oxygen, and strain in 2D materials for next-generation optoelectronics
- ジャーナル論文
- 著者
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;Keerthana S Kumar (author) (この著者で検索);Ajit Kumar Dash (author) (この著者で検索);Hasna Sabreen H (author) (この著者で検索);Manvi Verma (author) (この著者で検索);Vivek Kumar (author) (この著者で検索)Kenji Watanabe (author) (この著者で検索)National Institute for Materials Science
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Takashi Taniguchi (author) (この著者で検索)National Institute for Materials Science
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;Gopalakrishnan Sai Gautam (author) (この著者で検索)Akshay Singh (author) (この著者で検索) - キーワード
- MoS2, strain, defects, 2D materials, optical spectroscopy, DFT, oxygen
- 刊行年月日
- 2024-10-01
- 更新時刻
- 2025-08-30 08:30:17 +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
;
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
Unveiling dendrite-suppressing potential of alkali metal-based alloys in lithium metal 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);Rui-Tong Kuo (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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;Bing Joe Hwang (author) (この著者で検索)Jyh-Chiang Jiang (author) (この著者で検索)
- キーワード
- Li metal battery, DFT, solid electrolyte interface, MD
- 刊行年月日
- 2024-04-13
- 更新時刻
- 2024-08-20 10:48:14 +0900