3 records found.
Numerical atomic basis orbitals from H to Kr
- Journal article
- Creator
-
;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
-
;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
Quasi-One-Dimensional Spin Dynamics in a Molecular Spin Liquid System
- Journal article
- Creator
-
Yugo Oshima (author) (Search by this author)
https://orcid.org/0000-0001-9822-8262
(unauthenticated)
;
Yasuyuki Ishii (author) (Search by this author)
https://orcid.org/0000-0001-6520-3894
(unauthenticated)
;
Francis L. Pratt (author) (Search by this author)
https://orcid.org/0000-0002-5919-3885
(unauthenticated)
;
Isao Watanabe (author) (Search by this author)
https://orcid.org/0000-0003-4722-8654
(unauthenticated)
;
Hitoshi Seo (author) (Search by this author)
https://orcid.org/0000-0003-4907-7255
(unauthenticated)
;
Takao Tsumuraya (author) (Search by this author)
https://orcid.org/0000-0001-9063-9278
(unauthenticated)
;
Tsuyoshi Miyazaki (author) (Search by this author)
;
Reizo Kato (author) (Search by this author)
https://orcid.org/0000-0002-2606-4657
(unauthenticated)
- Keyword
- Molecular Triangular Lattice System, 1D spin liquid, electron spin resonance, muon-spin relaxation measurements, DFT, extended Hubbard model
- Date published
- 2024-12-03
- Updated at
- 2024-12-06 17:17:56 +0900