MDR: NIMS Materials Data Repository

ファイル種別: application/pdf キーワード: DFT

8 件のレコードが見つかりました。 1件目から8件目まで表示します。

ジャーナル論文
著者: Shereif Y Mujahed (author) (この著者で検索)

https://orcid.org/0000-0002-7121-073X (unauthenticated)

;

Tsuyoshi Miyazaki (author) (この著者で検索)

https://orcid.org/0000-0003-3534-4404

NIMS Researchers Directory SAMURAI

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David R Bowler (author) (この著者で検索)

https://orcid.org/0000-0001-7853-1520 (unauthenticated)
キーワード: DFT, linear-scaling, CONQUEST, stress calculation
刊行年月日: 2026-10-23
更新時刻: 2026-10-21 13:48:00 +0900

ジャーナル論文
著者: Keisuke Sagisaka (author) (この著者で検索)

https://orcid.org/0000-0002-5089-4271

NIMS Researchers Directory SAMURAI

;

Kazutaka Mitsuishi (author) (この著者で検索)

https://orcid.org/0000-0002-9361-4057

NIMS Researchers Directory SAMURAI
キーワード: interface structure, STM, DFT, band structure, β-FeSi2, STEM
刊行年月日: 2024-10-22
更新時刻: 2024-11-06 11:19:14 +0900

ジャーナル論文
著者: Kuan-Yu Lin (author) (この著者で検索)

https://orcid.org/0000-0002-2426-5543 (unauthenticated)

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Mei-Ru Lai (author) (この著者で検索)

;

Minoru Otani (author) (この著者で検索)

;

Tsuyoshi Miyazaki (author) (この著者で検索)

https://orcid.org/0000-0003-3534-4404

National Institute for Materials Science

NIMS Researchers Directory SAMURAI

;

Jyh-Chiang Jiang (author) (この著者で検索)
キーワード: Li-S battery, DFT, 3D-RISM, MOF
刊行年月日: 2024-10-03
更新時刻: 2024-11-21 16:30:34 +0900

ジャーナル論文
著者: T. Ozaki (author) (この著者で検索)

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H. Kino (author) (この著者で検索)

https://orcid.org/0000-0002-8912-686X

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

ジャーナル論文
著者: Kota Hasegawa (author) (この著者で検索)

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Takao Shimizu (author) (この著者で検索)

https://orcid.org/0000-0001-9508-7601

National Institute for Materials Science

NIMS Researchers Directory SAMURAI

;

Naoki Ohashi (author) (この著者で検索)

https://orcid.org/0000-0002-4011-0031

National Institute for Materials Science

NIMS Researchers Directory SAMURAI
キーワード: AlN, DFT, Strain, Stress, Ferrorlrctricity
刊行年月日: 2022-07-01
更新時刻: 2025-04-14 16:30:59 +0900

ジャーナル論文
著者: Vei Wang (author) (この著者で検索)

Xi’an University of Technology

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Gang Tang (author) (この著者で検索)

Beijing Institute of Technology

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Ya-Chao Liu (author) (この著者で検索)

Xi’an University of Technology

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Ren-Tao Wang (author) (この著者で検索)

Xi’an University of Technology

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Hiroshi Mizuseki (author) (この著者で検索)

Korea Institute of Science and Technology

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Yoshiyuki Kawazoe (author) (この著者で検索)

New Industry Creation Hatchery Center, Tohoku University, Sendai 980–8579, Japan

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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 Group

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Wen 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

ジャーナル論文
著者: Celal Yelgel (author) (この著者で検索)

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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

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

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Aamna Qamar (author) (この著者で検索)

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Qing Lu (author) (この著者で検索)

Chinese Academy of Sciences Beijing National Laboratory for Molecular Sciences

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Wensheng 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