4 records found.
Numerical atomic basis orbitals from H to Kr
- Journal article
- Creator
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;T. Ozaki (author) (Search by this author)H. Kino (author) (Search by this author)National Institute for Materials Science
- Keyword
- OpenMX, first-principles calculation, DFT, LCAO, numerical atomic basis, benchmark, molecules, bulks
- Date published
- 2004-05-28
- Updated at
- 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
- Journal article
- Creator
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;Atazaz Ahsin (author) (Search by this author)Toyota Central R&D Labs. Inc;Aamna Qamar (author) (Search by this author);Qing Lu (author) (Search by this author)Beijing National Laboratory for Molecular Sciences, Chinese Academy of SciencesWensheng Bian (author) (Search by this author)Beijing National Laboratory for Molecular Sciences, Chinese Academy of Sciences
- Keyword
- Electrides, Excess electrons, Optoelectronic, Molecular dynamics, DFT
- Date published
- 2024-12-31
- Updated at
- 2024-06-03 16:30:17 +0900
MFe6X4 system (M = Mg, Sc, Zr; X = Al, Si, P, Ga, Ge, In, Sn, Sb) as possible ’gap’ magnets
- Journal article
- Creator
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;Alena Vishina (author) (Search by this author)a Department of Physics and Astronomy, Uppsala University;Rebecca Clulow (author) (Search by this author);Daniel Hedlund (author) (Search by this author);Vitalii Shtender (author) (Search by this author);Peter Svedlindh (author) (Search by this author);Martin Sahlberg (author) (Search by this author);Olle Eriksson (author) (Search by this author)Heike C. Herper (author) (Search by this author)
- Keyword
- Permanent magnets, magnetic anisotropy, DFT, magnetism, rare-earth-free
- Date published
- 2025-12-31
- Updated at
- 2025-08-18 16:30:29 +0900
Element-selective structural visualization for the oxygen-induced surface of Nb(110)
- Journal article
- Creator
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;Yuuki Yasui (author) (Search by this author);Katsuyuki Matsunaga (author) (Search by this author)Keisuke Sagisaka (author) (Search by this author)National Institute for Materials Science
;
Yoshiaki Sugimoto (author) (Search by this author) - Keyword
- Nb(110), AFM, STM, DFT
- Date published
- 2024-05-08
- Updated at
- 2024-05-29 08:30:07 +0900