Keyword: DFT

2 records found. Displaying records 1 to 2.

Manuscript.docx
Crystallographic and Electronic Structures of Nb:YTaO4 and Tb:YTaO4 Single-Crystal Scintillators
Journal article
Creator
ORCID SAMURAI ;
Encarnación G. Víllora (author) (Search by this author)
; ORCID SAMURAI ; ORCID SAMURAI ; ORCID SAMURAI
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

Theoretically designed M diaza 2.2.2 cryptand complexes the role of non-covalent interactions in promoting NLO properties of organic electrides.pdf
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 Sciences
;
Wensheng 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

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