[Research Highlights Vol.45] Artificial Intelligence Learns to Predict Photo-Functional Molecules
- Magazine
- Collection
- Research Highlights
- Creator
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International Center for Materials Nanoarchitectonics (WPI-MANA) (author) (Search by this author)National Institute for Materials Science
- Keyword
- artificial intelligence, organic molecules, molecule design, density functional theory, photofunctional molecules
- Date published
- 2018-12-20
- Updated at
- 2023-12-25 00:30:22 +0900
[Research Highlights Vol.69] Direct Growth of Germanene Marks a Major Step for Electronic Device Fabrication
- Magazine
- Collection
- Research Highlights
- Creator
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International Center for Materials Nanoarchitectonics (WPI-MANA) (author) (Search by this author)National Institute for Materials Science
- Keyword
- density functional theory, germanene, graphene, hexagonal boron nitride, Raman spectroscopy, van der Waals materials, Ag(111), silicene
- Date published
- 2021-07-15
- Updated at
- 2023-12-26 21:46:24 +0900
Computational material screening for electrode materials of BaSi2 solar cells
- Journal article
- Creator
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;Tomoaki Yazaki (author) (Search by this author)a Center for Crystal Science and Technology, University of Yamanashi;Keisuke Arimoto (author) (Search by this author);Junji Yamanaka (author) (Search by this author)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
Point defects in BaSi2 identified and analyzed by electron paramagnetic resonance, photoluminescence and density functional theory
- Journal article
- Creator
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;Takuma Sato (author) (Search by this author);Jean-Marie Mouesca (author) (Search by this author);Anne-Laure Barra (author) (Search by this author);Didier Gourier (author) (Search by this author)Motoharu Imai (author) (Search by this author)National Institute for Materials Science
;
;Takashi Suemasu (author) (Search by this author)Serge Gambarelli (author) (Search by this author) - Keyword
- silicide, semiconductor, point defects, electron paramagnetic resonance, density functional theory
- Date published
- 2024-07-29
- Updated at
- 2024-08-26 12:30:40 +0900
Near-surface defects break symmetry in water adsorption on CeO2−x(111)
- Journal article
- Creator
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Oscar Custance (author) (Search by this author)
;
Manuel González Lastre (author) (Search by this author)
https://orcid.org/0009-0000-2299-6687
(unauthenticated)
;
Kyungmin Kim (author) (Search by this author)
https://orcid.org/0000-0002-3147-5100
(unauthenticated)
;
Estefanía Fernández-Villanueva (author) (Search by this author)
https://orcid.org/0000-0002-9419-0786
(unauthenticated)
;
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)
;
Hossein Sepehri-Amin (author) (Search by this author)
;
Shigeki Kawai (author) (Search by this author)
;
M. Verónica Ganduglia-Pirovano (author) (Search by this author)
https://orcid.org/0000-0003-2408-8898
(unauthenticated)
;
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
Catalytic Properties and Their Relation with Adsorption Energies Calculated by Density Functional Theory in Pd-Containing 1/1 Approximant Crystals
- Journal article
- Creator
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;Haruka Yoshikawa (author) (Search by this author)National Institute for Materials Science;Farid Labib (author) (Search by this author)Ya Xu (author) (Search by this author)National Institute for Materials Science
;
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
Nanoscale Origin of Strong Charge Carrier Scattering at Grain Boundaries in Orthorhombic SnSe Semiconductor Thin Films
- Journal article
- Creator
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;Xinyi He (author) (Search by this author);Kenji Matsuo (author) (Search by this author)Takayoshi Katase (author) (Search by this author)
https://orcid.org/0000-0002-2593-7487
(unauthenticated)
;
Kota Hanzawa (author) (Search by this author)
https://orcid.org/0000-0002-0995-9360
(unauthenticated)
;
;Hideto Yoshida (author) (Search by this author)Shigenori Ueda (author) (Search by this author)
;
Hidenori Hiramatsu (author) (Search by this author)
https://orcid.org/0000-0002-5664-5831
(unauthenticated)
;
Hideo Hosono (author) (Search by this author)
;
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
Spin State in Au Porphyrins Modulated by Charge Transfer on Au(111)
- Journal article
- Creator
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Donglin Li (author) (Search by this author)Center for Basic Research on Materials, National Institute for Materials Science
;
Manish Kumar (author) (Search by this author)
https://orcid.org/0009-0005-7813-5209
(unauthenticated)
Institute of Physics, Academy of Sciences of the Czech Republic
;
;Oleksandr Stetsovych (author) (Search by this author)Institute of Physics, Academy of Sciences of the Czech RepublicBenjamin Lowe (author) (Search by this author)
https://orcid.org/0000-0002-5157-7737
(unauthenticated)
Institute of Physics, Academy of Sciences of the Czech Republic,
;
;Rima Sengupta (author) (Search by this author)Ritsumeikan UniversityHironobu Hayashi (author) (Search by this author)Center for Basic Research on Materials, National Institute for Materials Science
;
Hiromitsu Maeda (author) (Search by this author)
https://orcid.org/0000-0001-9928-1655
(unauthenticated)
Ritsumeikan University
;
Pavel Jelínek (author) (Search by this author)
https://orcid.org/0000-0002-5645-8542
(unauthenticated)
Institute of Physics, Academy of Sciences of the Czech Republic
;
Shigeki Kawai (author) (Search by this author)Center for Basic Research on Materials, National Institute for Materials Science
- Keyword
- scanning tunneling microscopy, noncontact atomic force microscopy, single-molecule spintronics, Au porphrins, spin-state modulation, molecule magnets, density functional theory
- Date published
- 2026-04-08
- Updated at
- 2026-04-09 15:00:14 +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
;
KOYAMA, Yukinori (author) (Search by this author)Research and Services Division of Materials Data and Integrated System/Device Materials Informatics Group, National Institute for Materials Science
;
;Tadaaki Nishizawa (author) (Search by this author)Tokyo Institute of TechnologyHajime 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
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)
;
Takao Mori (author) (Search by this author)
- 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