MDR: NIMS Materials Data Repository

Keyword: density functional theory

7 records found. Displaying records 1 to 7.

Journal article
Creator: Oscar Custance (author) (Search by this author)

https://orcid.org/0000-0001-7931-603X

NIMS Researchers Directory SAMURAI

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Manuel González Lastre (author) (Search by this author)

https://orcid.org/0009-0000-2299-6687 (unauthenticated)

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Kyungmin Kim (author) (Search by this author)

https://orcid.org/0000-0002-3147-5100 (unauthenticated)

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Estefanía Fernández-Villanueva (author) (Search by this author)

https://orcid.org/0000-0002-9419-0786 (unauthenticated)

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Pablo Pou (author) (Search by this author)

https://orcid.org/0000-0002-5854-8218 (unauthenticated)

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Masayuki Abe (author) (Search by this author)

https://orcid.org/0000-0001-5619-3911 (unauthenticated)

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Hossein Sepehri-Amin (author) (Search by this author)

https://orcid.org/0000-0002-7856-7897

NIMS Researchers Directory SAMURAI

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Shigeki Kawai (author) (Search by this author)

https://orcid.org/0000-0003-2128-0120

NIMS Researchers Directory SAMURAI

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M. Verónica Ganduglia-Pirovano (author) (Search by this author)

https://orcid.org/0000-0003-2408-8898 (unauthenticated)

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Ruben Perez (author) (Search by this author)

https://orcid.org/0000-0001-5896-541X (unauthenticated)
Keyword: scanning probe microscopy, cerium dioxide, water, surface, thin films, density functional theory
Date published: 2026-01-23
Updated at: 2026-02-08 08:30:20 +0900

Journal article
Creator: Oscar Custance (author) (Search by this author)

https://orcid.org/0000-0001-7931-603X

NIMS Researchers Directory SAMURAI

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Emiliano Ventura-Macias (author) (Search by this author)

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Oleksandr Stetsovych (author) (Search by this author)

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Carlos Romero-Muñiz (author) (Search by this author)

https://orcid.org/0000-0001-6902-1553 (unauthenticated)

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Tomoko K. Shimizu (author) (Search by this author)

https://orcid.org/0000-0002-1301-0406 (unauthenticated)

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Pablo Pou (author) (Search by this author)

https://orcid.org/0000-0002-5854-8218 (unauthenticated)

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Masayuki Abe (author) (Search by this author)

https://orcid.org/0000-0001-5619-3911 (unauthenticated)

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Hironobu Hayashi (author) (Search by this author)

https://orcid.org/0000-0002-7872-3052

NIMS Researchers Directory SAMURAI

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Tadakatsu Ohkubo (author) (Search by this author)

https://orcid.org/0000-0003-3548-1951

NIMS Researchers Directory SAMURAI

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Shigeki Kawai (author) (Search by this author)

https://orcid.org/0000-0003-2128-0120

NIMS Researchers Directory SAMURAI

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Ruben Perez (author) (Search by this author)

https://orcid.org/0000-0001-5896-541X (unauthenticated)
Keyword: CO2 islands, 1,4-phenylene diisocyanide, chirality, metal organic chains, atomic force microscopy, scanning tunneling microscopy, density functional theory
Date published: 2024-10-01
Updated at: 2025-09-17 08:30:31 +0900

Journal article
Creator: Haruka Yoshikawa (author) (Search by this author)

National Institute for Materials Science

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Farid Labib (author) (Search by this author)

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Ya Xu (author) (Search by this author)

https://orcid.org/0000-0001-9067-5244

National Institute for Materials Science

NIMS Researchers Directory SAMURAI

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Ryuji Tamura (author) (Search by this author)
Keyword: catalyst, approximant crystals, acetylene hydrogenation, density functional theory
Date published: 2023-10-01
Updated at: 2024-09-20 12:30:21 +0900

Journal article
Creator: Tomoaki Yazaki (author) (Search by this author)

a Center for Crystal Science and Technology, University of Yamanashi

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Keisuke Arimoto (author) (Search by this author)

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Junji Yamanaka (author) (Search by this author)

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Kosuke O. Hara (author) (Search by this author)
Keyword: Solar cells, metallic electrode, high-throughput virtual screening, work function, melting point, density functional theory
Date published: 2026-12-31
Updated at: 2026-03-07 12:30:04 +0900

Journal article
Creator: Yuji Hamai (author) (Search by this author)

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Katsunori Wakabayashi (author) (Search by this author)

https://orcid.org/0000-0002-9147-9939 (unauthenticated)

National Institute for Materials Science
Keyword: Wannier function, maximally localized Wannier function, density functional theory, adiabatic transport theory, Berry phase, Zak phase, Wilson loop
Date published: 2026-07-15
Updated at: 2026-06-16 11:13:40 +0900

Journal article
Creator: Atsunori Ikezawa (author) (Search by this author)

https://orcid.org/0000-0002-8857-7159 (unauthenticated)

Tokyo Institute of Technology

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KOYAMA, Yukinori (author) (Search by this author)

https://orcid.org/0000-0002-7090-4430

Research and Services Division of Materials Data and Integrated System/Device Materials Informatics Group, National Institute for Materials Science

NIMS Researchers Directory SAMURAI

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Tadaaki Nishizawa (author) (Search by this author)

Tokyo Institute of Technology

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Hajime Arai (author) (Search by this author)

https://orcid.org/0000-0001-6695-637X (unauthenticated)

Tokyo Institute of Technology
Keyword: proton battery, molybdenum trioxide, operando x-ray diffraction, density functional theory
Date published: 2023-01-06
Updated at: 2024-01-05 22:11:59 +0900

Journal article
Creator: Shamim Sk (author) (Search by this author)

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Naoki Sato (author) (Search by this author)

https://orcid.org/0000-0002-6429-0591

NIMS Researchers Directory SAMURAI

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Takao Mori (author) (Search by this author)

https://orcid.org/0000-0003-2682-1846

NIMS Researchers Directory SAMURAI
Keyword: Thermoelectric properties, density functional theory, electronic structure, electron and hole pockets, semi-classical Boltzmann theory, power factor
Date published: 2025-03-31
Updated at: 2026-02-18 12:30:04 +0900