8 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
-
;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
High-Throughput Computational Screening of Two-Dimensional Semiconductors
- ジャーナル論文
- 著者
-
;Vei Wang (author) (この著者で検索)Xi’an University of Technology;Gang Tang (author) (この著者で検索)Beijing Institute of Technology;Ya-Chao Liu (author) (この著者で検索)Xi’an University of Technology;Ren-Tao Wang (author) (この著者で検索)Xi’an University of Technology;Hiroshi Mizuseki (author) (この著者で検索)Korea Institute of Science and Technology;Yoshiyuki Kawazoe (author) (この著者で検索)New Industry Creation Hatchery Center, Tohoku University, Sendai 980–8579, Japan;Jun Nara (author) (この著者で検索)National Institute for Materials Science International Center for Materials Nanoarchitectonics/Nano-Theory Field/First-Principles Simulation GroupWen Tong Geng (author) (この著者で検索)Hainan University
- キーワード
- DFT, 2D Materials
- 刊行年月日
- 2022-12-22
- 更新時刻
- 2023-12-25 15:17:40 +0900
Numerical atomic basis orbitals from H to Kr
- ジャーナル論文
- 著者
-
;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
Quasi-One-Dimensional Spin Dynamics in a Molecular Spin Liquid System
- ジャーナル論文
- 著者
-
Yugo Oshima (author) (この著者で検索)
https://orcid.org/0000-0001-9822-8262
(unauthenticated)
;
Yasuyuki Ishii (author) (この著者で検索)
https://orcid.org/0000-0001-6520-3894
(unauthenticated)
;
Francis L. Pratt (author) (この著者で検索)
https://orcid.org/0000-0002-5919-3885
(unauthenticated)
;
Isao Watanabe (author) (この著者で検索)
https://orcid.org/0000-0003-4722-8654
(unauthenticated)
;
Hitoshi Seo (author) (この著者で検索)
https://orcid.org/0000-0003-4907-7255
(unauthenticated)
;
Takao Tsumuraya (author) (この著者で検索)
https://orcid.org/0000-0001-9063-9278
(unauthenticated)
;
Tsuyoshi Miyazaki (author) (この著者で検索)
;
Reizo Kato (author) (この著者で検索)
https://orcid.org/0000-0002-2606-4657
(unauthenticated)
- キーワード
- Molecular Triangular Lattice System, 1D spin liquid, electron spin resonance, muon-spin relaxation measurements, DFT, extended Hubbard model
- 刊行年月日
- 2024-12-03
- 更新時刻
- 2024-12-06 17:17:56 +0900
MFe6X4 system (M = Mg, Sc, Zr; X = Al, Si, P, Ga, Ge, In, Sn, Sb) as possible ’gap’ magnets
- ジャーナル論文
- 著者
-
;Alena Vishina (author) (この著者で検索)Uppsala University a Department of Physics and Astronomy;Rebecca Clulow (author) (この著者で検索);Daniel Hedlund (author) (この著者で検索);Vitalii Shtender (author) (この著者で検索);Peter Svedlindh (author) (この著者で検索);Martin Sahlberg (author) (この著者で検索);Olle Eriksson (author) (この著者で検索)Heike C. Herper (author) (この著者で検索)
- キーワード
- Permanent magnets, magnetic anisotropy, DFT, magnetism, rare-earth-free
- 刊行年月日
- 2025-12-31
- 更新時刻
- 2025-08-18 16:30:29 +0900
Engineering the electronic properties of MoTe2 via defect control
- ジャーナル論文
- 著者
-
;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