18 件のレコードが見つかりました。
Shaping Maximally Localized Wannier Functions via Discrete Adiabatic Transport
- ジャーナル論文
- 著者
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;Yuji Hamai (author) (この著者で検索)Katsunori Wakabayashi (author) (この著者で検索)
https://orcid.org/0000-0002-9147-9939
(unauthenticated)
National Institute for Materials Science
- キーワード
- Wannier function, maximally localized Wannier function, density functional theory, adiabatic transport theory, Berry phase, Zak phase, Wilson loop
- 刊行年月日
- 2026-07-15
- 更新時刻
- 2026-06-16 11:13:40 +0900
[Research Highlights Vol.45] Artificial Intelligence Learns to Predict Photo-Functional Molecules
- 雑誌
- コレクション
- Research Highlights
- 著者
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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
On‐Surface Synthesis of Silole and Disila‐Cyclooctene Derivatives
- ジャーナル論文
- 著者
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Kewei Sun (author) (この著者で検索)National Institute for Materials Science International Center for Young Scientists
;
;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 PhysicsShigeki Kawai (author) (この著者で検索)National Institute for Materials Science Center for Basic Research on Materials
- 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
Structure and Defect Identification at Self-Assembled Islands of CO2 Using Scanning Probe Microscopy
- ジャーナル論文
- 著者
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Oscar Custance (author) (この著者で検索)
;
;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)
;
Tadakatsu Ohkubo (author) (この著者で検索)
;
Shigeki Kawai (author) (この著者で検索)
;
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
Point defects in BaSi2 identified and analyzed by electron paramagnetic resonance, photoluminescence and density functional theory
- ジャーナル論文
- 著者
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;Takuma Sato (author) (この著者で検索);Jean-Marie Mouesca (author) (この著者で検索);Anne-Laure Barra (author) (この著者で検索);Didier Gourier (author) (この著者で検索)Motoharu Imai (author) (この著者で検索)National Institute for Materials Science
;
;Takashi Suemasu (author) (この著者で検索)Serge Gambarelli (author) (この著者で検索)
- キーワード
- silicide, semiconductor, point defects, electron paramagnetic resonance, density functional theory
- 刊行年月日
- 2024-07-29
- 更新時刻
- 2024-08-26 12:30:40 +0900
Unveiling the Intermolecular Interactions between Drug 5-Fluorouracil and Watson–Crick/Hoogsteen Base Pairs: A Computational Analysis
- ジャーナル論文
- 著者
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;Natarajan Sathiyamoorthy Venkataramanan (author) (この著者で検索);Ambigapathy Suvitha (author) (この著者で検索)Ryoji Sahara (author) (この著者で検索)National Institute for Materials Science
- キーワード
- density functional theory, Watson−Crick/Hoogsteen Base Pairs, 5-fluorouracil
- 刊行年月日
- 2024-06-11
- 更新時刻
- 2024-06-25 12:30:13 +0900
Systematic C–C Bond Cleavage in Oligomers via Diels–Alder Reaction on Au(111)
- ジャーナル論文
- 著者
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;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 UniversityHajime 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)
- 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
A high voltage aqueous proton battery using an optimized operation of a MoO3 positive electrode
- ジャーナル論文
- 著者
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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)National Institute for Materials Science Research and Services Division of Materials Data and Integrated System/Device Materials Informatics Group
;
;Tadaaki Nishizawa (author) (この著者で検索)Tokyo Institute of TechnologyHajime 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
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
- ジャーナル論文
- 著者
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JALEM Randy (author) (この著者で検索)National Institute for Materials Science Research Center for Energy and Environmental Materials (GREEN)/Battery and Cell Materials Field/Interface Electrochemistry Group
;
TATEYAMA Yoshitaka (author) (この著者で検索)National Institute for Materials Science Research Center for Energy and Environmental Materials (GREEN)/Battery and Cell Materials Field/Interface Electrochemistry Group
;
TAKADA Kazunori (author) (この著者で検索)National Institute for Materials Science Research Center for Energy and Environmental Materials (GREEN)/Battery and Cell Materials Field/Solid-State Battery Group
;
JANG Seonghoon (author) (この著者で検索)National Institute for Materials Science Research Center for Energy and Environmental Materials (GREEN)/Battery and Cell Materials Field/Interface Electrochemistry Group
- キーワード
- all solid state batteries, solid electrolytes, density functional theory, materials informatics, machine learning, novel materials search
- 刊行年月日
- 2023-09-07
- 更新時刻
- 2024-08-28 08:30:15 +0900
Near-surface defects break symmetry in water adsorption on CeO2−x(111)
- ジャーナル論文
- 著者
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Oscar Custance (author) (この著者で検索)
;
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)
;
Shigeki Kawai (author) (この著者で検索)
;
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