3 件のレコードが見つかりました。
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
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