MDR: NIMS Materials Data Repository

キーワード: density functional theory

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10 件のレコードが見つかりました。 1件目から10件目まで表示します。

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20250402_Supporting Information for publication.pdf

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

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

;

Kenji Matsuo (author) (この著者で検索)

;

Takayoshi Katase (author) (この著者で検索)

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

;

Kota Hanzawa (author) (この著者で検索)

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

;

Hideto Yoshida (author) (この著者で検索)

;

Shigenori Ueda (author) (この著者で検索)

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

NIMS Researchers Directory SAMURAI

;

Hidenori Hiramatsu (author) (この著者で検索)

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

;

Hideo Hosono (author) (この著者で検索)

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

NIMS Researchers Directory SAMURAI

;

Toshio Kamiya (author) (この著者で検索)
キーワード: tin selenide, thermoelectric material, epitaxial film, carrier transport, defect, density functional theory
刊行年月日: 2025-04-25
更新時刻: 2025-05-15 08:38:54 +0900

On‐Surface Synthesis of Silole and Disila‐Cyclooctene Derivatives

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

https://orcid.org/0000-0002-1835-243X

National Institute for Materials Science International Center for Young Scientists

NIMS Researchers Directory SAMURAI

;

Lauri Kurki (author) (この著者で検索)

Aalto University Department of Applied Physics

;

Orlando J. Silveira (author) (この著者で検索)

Aalto University Department of Applied Physics

;

Tomohiko Nishiuchi (author) (この著者で検索)

Osaka University Department of Chemistry, Graduate School of Science

;

Takashi Kubo (author) (この著者で検索)

Osaka University Department of Chemistry, Graduate School of Science

;

Adam S. Foster (author) (この著者で検索)

Aalto University Department of Applied Physics

;

Shigeki Kawai (author) (この著者で検索)

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

National Institute for Materials Science Center for Basic Research on Materials

NIMS Researchers Directory SAMURAI
キーワード: on-surface synthesis, sila-cyclic rings, scanning tunneling microscopy/spectroscopy, density functional theory, nanoribbon structures
刊行年月日: 2024-04-24
更新時刻: 2024-04-25 16:30:15 +0900

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

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

;

Tatsuhiko Ohto (author) (この著者で検索)

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

Nagoya University

;

Tomohiko Nishiuchi (author) (この著者で検索)

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

Osaka University

;

Shino Takeuchi (author) (この著者で検索)

Osaka University

;

Yuki Nishide (author) (この著者で検索)

Nagoya University

;

Hajime Kimizuka (author) (この著者で検索)

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

Nagoya University

;

Takashi Kubo (author) (この著者で検索)

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

Osaka University

;

Shigeki Kawai (author) (この著者で検索)

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

NIMS Researchers Directory SAMURAI
キーワード: on-surface synthesis, fragmentation, Diels-Alder reaction, scanning tunneling microscopy, density functional theory, oligonomers
刊行年月日: 2025-10-14
更新時刻: 2025-10-21 16:06:44 +0900

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

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

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

NIMS Researchers Directory SAMURAI

;

Emiliano Ventura-Macias (author) (この著者で検索)

;

Oleksandr Stetsovych (author) (この著者で検索)

;

Carlos Romero-Muñiz (author) (この著者で検索)

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

;

Tomoko K. Shimizu (author) (この著者で検索)

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

;

Pablo Pou (author) (この著者で検索)

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

;

Masayuki Abe (author) (この著者で検索)

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

;

Hironobu Hayashi (author) (この著者で検索)

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

NIMS Researchers Directory SAMURAI

;

Tadakatsu Ohkubo (author) (この著者で検索)

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

NIMS Researchers Directory SAMURAI

;

Shigeki Kawai (author) (この著者で検索)

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

NIMS Researchers Directory SAMURAI

;

Ruben Perez (author) (この著者で検索)

https://orcid.org/0000-0001-5896-541X (unauthenticated)
キーワード: CO2 islands, 1,4-phenylene diisocyanide, chirality, metal organic chains, atomic force microscopy, scanning tunneling microscopy, density functional theory
刊行年月日: 2024-10-01
更新時刻: 2025-09-17 08:30:31 +0900

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

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

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

NIMS Researchers Directory SAMURAI

;

Manuel González Lastre (author) (この著者で検索)

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

;

Kyungmin Kim (author) (この著者で検索)

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

;

Estefanía Fernández-Villanueva (author) (この著者で検索)

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

;

Pablo Pou (author) (この著者で検索)

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

;

Masayuki Abe (author) (この著者で検索)

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

;

Hossein Sepehri-Amin (author) (この著者で検索)

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

NIMS Researchers Directory SAMURAI

;

Shigeki Kawai (author) (この著者で検索)

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

NIMS Researchers Directory SAMURAI

;

M. Verónica Ganduglia-Pirovano (author) (この著者で検索)

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

;

Ruben Perez (author) (この著者で検索)

https://orcid.org/0000-0001-5896-541X (unauthenticated)
キーワード: scanning probe microscopy, cerium dioxide, water, surface, thin films, density functional theory
刊行年月日: 2026-01-23
更新時刻: 2026-02-08 08:30:20 +0900

Catalytic Properties and Their Relation with Adsorption Energies Calculated by Density Functional Theory in Pd-Containing 1/1 Approximant Crystals

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

National Institute for Materials Science

;

Farid Labib (author) (この著者で検索)

;

Ya Xu (author) (この著者で検索)

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

National Institute for Materials Science

NIMS Researchers Directory SAMURAI

;

Ryuji Tamura (author) (この著者で検索)
キーワード: catalyst, approximant crystals, acetylene hydrogenation, density functional theory
刊行年月日: 2023-10-01
更新時刻: 2024-09-20 12:30:21 +0900

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

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

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

Tokyo Institute of Technology

;

KOYAMA, Yukinori (author) (この著者で検索)

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

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

NIMS Researchers Directory SAMURAI

;

Tadaaki Nishizawa (author) (この著者で検索)

Tokyo Institute of Technology

;

Hajime Arai (author) (この著者で検索)

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

Tokyo Institute of Technology
キーワード: proton battery, molybdenum trioxide, operando x-ray diffraction, density functional theory
刊行年月日: 2023-01-06
更新時刻: 2024-01-05 22:11:59 +0900