10 records found. Displaying records 1 to 10.
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
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;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
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
Multiobjective Solid Electrolyte Design of Tetragonal and Cubic Inverse-Perovskites for All-Solid-State Lithium-Ion Batteries by High-Throughput Density Functional Theory Calculations and AI-Driven Methods
- Journal article
- Creator
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JALEM Randy (author) (Search by this author)Research Center for Energy and Environmental Materials (GREEN)/Battery and Cell Materials Field/Interface Electrochemistry Group, National Institute for Materials Science
;
TATEYAMA Yoshitaka (author) (Search by this author)Research Center for Energy and Environmental Materials (GREEN)/Battery and Cell Materials Field/Interface Electrochemistry Group, National Institute for Materials Science
;
TAKADA Kazunori (author) (Search by this author)Research Center for Energy and Environmental Materials (GREEN)/Battery and Cell Materials Field/Solid-State Battery Group, National Institute for Materials Science
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JANG Seonghoon (author) (Search by this author)Research Center for Energy and Environmental Materials (GREEN)/Battery and Cell Materials Field/Interface Electrochemistry Group, National Institute for Materials Science
- Keyword
- all solid state batteries, solid electrolytes, density functional theory, materials informatics, machine learning, novel materials search
- Date published
- 2023-09-07
- Updated at
- 2024-08-28 08:30:15 +0900
Statistical Analysis of Interatomic Transfer Integrals for exploring high-mobility organic semiconductors
- Journal article
- Creator
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;Koki Ozawa (author) (Search by this author)Toyota Central R&D Labs. Inc;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
Structure and Defect Identification at Self-Assembled Islands of CO2 Using Scanning Probe Microscopy
- Journal article
- Creator
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Oscar Custance (author) (Search by this author)
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;Emiliano Ventura-Macias (author) (Search by this author);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)
;
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)
;
Hironobu Hayashi (author) (Search by this author)
;
Tadakatsu Ohkubo (author) (Search by this author)
;
Shigeki Kawai (author) (Search by this author)
;
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
Unveiling the Intermolecular Interactions between Drug 5-Fluorouracil and Watson–Crick/Hoogsteen Base Pairs: A Computational Analysis
- Journal article
- Creator
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;Natarajan Sathiyamoorthy Venkataramanan (author) (Search by this author);Ambigapathy Suvitha (author) (Search by this author)Ryoji Sahara (author) (Search by this author)National Institute for Materials Science
- 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
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
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
[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
First-principles thermodynamic modeling for the Al-Nb-Ni ternary system
- Journal article
- Creator
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Arkapol Saengdeejing (author) (Search by this author)National Institute for Materials Science
;
Ryoji Sahara (author) (Search by this author)National Institute for Materials Science
;
Yoshiaki Toda (author) (Search by this author)National Institute for Materials Science
- 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