Keyword: Density functional theory

4 records found. Displaying records 1 to 4.

s41598-024-55014-8.pdf
Combinatorial characterization of metastable luminous silver cations
Journal article
Creator
Hirokazu Masai (author) (Search by this author)
;
Masanori Koshimizu (author) (Search by this author)
;
Hiroki Kawamoto (author) (Search by this author)
;
Hiroyuki Setoyama (author) (Search by this author)
;
Yohei Onodera (author) (Search by this author)
ORCID SAMURAI ;
Kazutaka Ikeda (author) (Search by this author)
;
Shingo Maruyama (author) (Search by this author)
;
Naoki Haruta (author) (Search by this author)
;
Tohru Sato (author) (Search by this author)
;
Yuji Matsumoto (author) (Search by this author)
;
Chika Takahashi (author) (Search by this author)
;
Teruyasu Mizoguchi (author) (Search by this author)
Keyword
Glass, Radiophotoluminescence, X-ray diffraction, Neutron diffraction, Reverse Monte Carlo, Density functional theory, X-ray absorption fine structure
Date published
2024-02-26
Updated at
2024-03-28 12:30:33 +0900

[Vol. 48]Origins of Macroscopic Friction Linked to Energy Landscape on the Nanoscale_ WPI-MANA.pdf
[Research Highlights Vol.48] Origins of Macroscopic Friction Linked to Energy Landscape on the Nanoscale
Magazine
Collection
Research Highlights
Creator
International Center for Materials Nanoarchitectonics (WPI-MANA) (author) (Search by this author)
National Institute for Materials Science
Keyword
Clays, Layered minerals, Mica, Kaolinite, Friction coefficients, Geophysics, Natural faults, Interlayer bonding, First-principles simulation, Density functional theory, van der Waals interaction
Date published
2019-03-19
Updated at
2023-12-25 00:30:23 +0900

Appl. Catal. O Open-219-2026-207117.pdf
Effects of elemental substitution on catalytic properties of Tsai-type 1/1 quasicrystal approximants for acetylene hydrogenation
Journal article
Creator
Haruka Yoshikawa (author) (Search by this author)
;
Ya Xu (author) (Search by this author)
ORCID SAMURAI ;
Farid Labib (author) (Search by this author)
;
Satoshi Kameoka (author) (Search by this author)
;
Ryuji Tamura (author) (Search by this author)
Keyword
Acetylene hydrogenation, Quasicrystal approximant, Hard X-ray electron spectroscopy, Density functional theory, Catalytic activity, Non-equivalent crystallographic site, Adsorption energy
Date published
2026-09-11
Updated at
2026-10-06 10:28:37 +0900

Dataset
HeuslerDB_elecBand_ver1.0
Dataset
Creator
Terumasa Tadano (author) (Search by this author)
Spin Theory Group, Research Center for Magnetic and Spintronic Materials, National Institute for Materials Science
ORCID SAMURAI
Keyword
Heusler alloys, Density functional theory, Band structure
Date published
2025-07-16
Updated at
2025-10-06 16:30:11 +0900

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