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
High-Throughput Computational Screening of Two-Dimensional Semiconductors
- Journal article
- Creator
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;Vei Wang (author) (Search by this author)Xi’an University of Technology;Gang Tang (author) (Search by this author)Beijing Institute of Technology;Ya-Chao Liu (author) (Search by this author)Xi’an University of Technology;Ren-Tao Wang (author) (Search by this author)Xi’an University of Technology;Hiroshi Mizuseki (author) (Search by this author)Korea Institute of Science and Technology;Yoshiyuki Kawazoe (author) (Search by this author)New Industry Creation Hatchery Center, Tohoku University, Sendai 980–8579, Japan;Jun Nara (author) (Search by this author)International Center for Materials Nanoarchitectonics/Nano-Theory Field/First-Principles Simulation Group, National Institute for Materials ScienceWen Tong Geng (author) (Search by this author)Hainan University
- Keyword
- DFT, 2D Materials
- Date published
- 2022-12-22
- Updated at
- 2023-12-25 15:17:40 +0900
Engineering the electronic properties of MoTe2 via defect control
- Journal article
- Creator
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;Celal Yelgel (author) (Search by this author)Övgü C. Yelgel (author) (Search by this author)The Computational Modelling Laboratory, Recep Tayyip Erdogan University,
- Keyword
- Transition metal dichalcogenides, DFT, MoTe2, defect control, electronic properties
- Date published
- 2024-12-31
- Updated at
- 2025-07-16 16:14:08 +0900
Crystallographic and Electronic Structures of Nb:YTaO4 and Tb:YTaO4 Single-Crystal Scintillators
- Journal article
- Creator
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Yueshen Zhou (author) (Search by this author)
;
;Encarnación G. Víllora (author) (Search by this author)Ryoji Sahara (author) (Search by this author)
;
Arkapol Saengdeejing (author) (Search by this author)
;
Kiyoshi Shimamura (author) (Search by this author)
- Keyword
- Single-crystal structure analysis, DFT, Tb:YTaO4, XPS, Nb:YTaO4
- Date published
- 2025-07-31
- Updated at
- 2025-08-01 10:06:22 +0900
Quasi-One-Dimensional Spin Dynamics in a Molecular Spin Liquid System
- Journal article
- Creator
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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
Understanding the interplay of defects, oxygen, and strain in 2D materials for next-generation optoelectronics
- Journal article
- Creator
-
;Keerthana S Kumar (author) (Search by this author);Ajit Kumar Dash (author) (Search by this author);Hasna Sabreen H (author) (Search by this author);Manvi Verma (author) (Search by this author);Vivek Kumar (author) (Search by this author)Kenji Watanabe (author) (Search by this author)National Institute for Materials Science
;
Takashi Taniguchi (author) (Search by this author)National Institute for Materials Science
;
;Gopalakrishnan Sai Gautam (author) (Search by this author)Akshay Singh (author) (Search by this author)
- Keyword
- MoS2, strain, defects, 2D materials, optical spectroscopy, DFT, oxygen
- Date published
- 2024-10-01
- Updated at
- 2025-08-30 08:30:17 +0900