MDR: NIMS Materials Data Repository

キーワード: density functional theory

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16 件のレコードが見つかりました。

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

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

Toyota Central R&D Labs. Inc

;

Tomoharu Okada (author) (この著者で検索)

;

Hiroyuki Matsui (author) (この著者で検索)

Yamagata University Research Center for Organic Electronics (ROEL)
キーワード: Organic semiconductors, transfer integrals, density functional theory, materials informatics, organic transistors
刊行年月日: 2024-12-31
更新時刻: 2024-06-04 08:30:18 +0900

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

[Vol. 69]Direct Growth of Germanene Marks a Major Step for Electronic Device Fabrication_ WPI-MANA.pdf

[Research Highlights Vol.69] Direct Growth of Germanene Marks a Major Step for Electronic Device Fabrication

雑誌
コレクション: Research Highlights
著者: International Center for Materials Nanoarchitectonics (WPI-MANA) (author) (この著者で検索)

National Institute for Materials Science
キーワード: density functional theory, germanene, graphene, hexagonal boron nitride, Raman spectroscopy, van der Waals materials, Ag(111), silicene
刊行年月日: 2021-07-15
更新時刻: 2023-12-26 21:46:24 +0900

[Vol. 45]Artificial Intelligence Learns to Predict Photo-Functional Molecules_ WPI-MANA.pdf

[Research Highlights Vol.45] Artificial Intelligence Learns to Predict Photo-Functional Molecules

雑誌
コレクション: Research Highlights
著者: International Center for Materials Nanoarchitectonics (WPI-MANA) (author) (この著者で検索)

National Institute for Materials Science
キーワード: artificial intelligence, organic molecules, molecule design, density functional theory, photofunctional molecules
刊行年月日: 2018-12-20
更新時刻: 2023-12-25 00:30:22 +0900

Spin State in Au Porphyrins Modulated by Charge Transfer on Au(111)

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

https://orcid.org/0009-0001-6866-8715

National Institute for Materials Science Center for Basic Research on Materials

;

Manish Kumar (author) (この著者で検索)

https://orcid.org/0009-0005-7813-5209 (unauthenticated)

Institute of Physics, Academy of Sciences of the Czech Republic

;

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

Institute of Physics, Academy of Sciences of the Czech Republic

;

Benjamin Lowe (author) (この著者で検索)

https://orcid.org/0000-0002-5157-7737 (unauthenticated)

Institute of Physics, Academy of Sciences of the Czech Republic,

;

Rima Sengupta (author) (この著者で検索)

Ritsumeikan University

;

Hironobu Hayashi (author) (この著者で検索)

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

National Institute for Materials Science Center for Basic Research on Materials

NIMS Researchers Directory SAMURAI

;

Hiromitsu Maeda (author) (この著者で検索)

https://orcid.org/0000-0001-9928-1655 (unauthenticated)

Ritsumeikan University

;

Pavel Jelínek (author) (この著者で検索)

https://orcid.org/0000-0002-5645-8542 (unauthenticated)

Institute of Physics, Academy of Sciences of the Czech Republic

;

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: scanning tunneling microscopy, noncontact atomic force microscopy, single-molecule spintronics, Au porphrins, spin-state modulation, molecule magnets, density functional theory
刊行年月日: 2026-04-08
更新時刻: 2026-04-09 15:00:14 +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

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

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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