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Keyword: density functional theory

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15 records found.

Structure and Defect Identification at Self-Assembled Islands of CO₂ Using Scanning Probe Microscopy

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)

;

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

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

;

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)

;

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

Statistical Analysis of Interatomic Transfer Integrals for exploring high-mobility organic semiconductors

Journal article
Creator: Koki Ozawa (author) (Search by this author)

Toyota Central R&D Labs. Inc

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Tomoharu Okada (author) (Search by this author)

;

Hiroyuki Matsui (author) (Search by this author)

Research Center for Organic Electronics (ROEL), Yamagata University
Keyword: Organic semiconductors, transfer integrals, density functional theory, materials informatics, organic transistors
Date published: 2024-12-31
Updated at: 2024-06-04 08:30:18 +0900

Systematic C–C Bond Cleavage in Oligomers via Diels–Alder Reaction on Au(111)

Journal article
Creator: Donglin Li (author) (Search by this author)

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Tatsuhiko Ohto (author) (Search by this author)

https://orcid.org/0000-0001-8681-3800 (unauthenticated)

Nagoya University

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Tomohiko Nishiuchi (author) (Search by this author)

https://orcid.org/0000-0002-2113-0731 (unauthenticated)

Osaka University

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Shino Takeuchi (author) (Search by this author)

Osaka University

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Yuki Nishide (author) (Search by this author)

Nagoya University

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Hajime Kimizuka (author) (Search by this author)

https://orcid.org/0000-0002-4610-9760 (unauthenticated)

Nagoya University

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Takashi Kubo (author) (Search by this author)

https://orcid.org/0000-0001-6809-7396 (unauthenticated)

Osaka University

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Shigeki Kawai (author) (Search by this author)

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

NIMS Researchers Directory SAMURAI
Keyword: on-surface synthesis, fragmentation, Diels-Alder reaction, scanning tunneling microscopy, density functional theory, oligonomers
Date published: 2025-10-14
Updated at: 2025-10-21 16:06:44 +0900

Unveiling the Intermolecular Interactions between Drug 5-Fluorouracil and Watson–Crick/Hoogsteen Base Pairs: A Computational Analysis

Journal article
Creator: Natarajan Sathiyamoorthy Venkataramanan (author) (Search by this author)

;

Ambigapathy Suvitha (author) (Search by this author)

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Ryoji Sahara (author) (Search by this author)

https://orcid.org/0000-0003-0788-2985

National Institute for Materials Science

NIMS Researchers Directory SAMURAI
Keyword: density functional theory, Watson−Crick/Hoogsteen Base Pairs, 5-fluorouracil
Date published: 2024-06-11
Updated at: 2024-06-25 12:30:13 +0900

Thermoelectric properties of marcasite-type compounds MSb₂ (M = Ta, Nb): a combined experimental and computational study

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

;

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

Near-surface defects break symmetry in water adsorption on CeO2−x(111)

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

First-principles thermodynamic modeling for the Al-Nb-Ni ternary system

Journal article
Creator: Arkapol Saengdeejing (author) (Search by this author)

https://orcid.org/0000-0001-8739-3262

National Institute for Materials Science

NIMS Researchers Directory SAMURAI

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Ryoji Sahara (author) (Search by this author)

https://orcid.org/0000-0003-0788-2985

National Institute for Materials Science

NIMS Researchers Directory SAMURAI

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Yoshiaki Toda (author) (Search by this author)

https://orcid.org/0000-0002-8343-2890

National Institute for Materials Science

NIMS Researchers Directory SAMURAI
Keyword: CALPHAD, density functional theory, SQS, first principles, thermodynamic database, Al-Nb-Ni
Date published: 2024-12-31
Updated at: 2024-12-05 12:47:48 +0900

Computational material screening for electrode materials of BaSi2 solar cells

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

A high voltage aqueous proton battery using an optimized operation of a MoO3 positive electrode

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

20250402_Supporting Information for publication.pdf

Nanoscale Origin of Strong Charge Carrier Scattering at Grain Boundaries in Orthorhombic SnSe Semiconductor Thin Films

Journal article
Creator: Xinyi He (author) (Search by this author)

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Kenji Matsuo (author) (Search by this author)

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Takayoshi Katase (author) (Search by this author)

https://orcid.org/0000-0002-2593-7487 (unauthenticated)

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Kota Hanzawa (author) (Search by this author)

https://orcid.org/0000-0002-0995-9360 (unauthenticated)

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Hideto Yoshida (author) (Search by this author)

;

Shigenori Ueda (author) (Search by this author)

https://orcid.org/0000-0001-9425-0614

NIMS Researchers Directory SAMURAI

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Hidenori Hiramatsu (author) (Search by this author)

https://orcid.org/0000-0002-5664-5831 (unauthenticated)

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Hideo Hosono (author) (Search by this author)

https://orcid.org/0000-0001-9260-6728

NIMS Researchers Directory SAMURAI

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Toshio Kamiya (author) (Search by this author)
Keyword: tin selenide, thermoelectric material, epitaxial film, carrier transport, defect, density functional theory
Date published: 2025-04-25
Updated at: 2025-05-15 08:38:54 +0900

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