ファイル種別: application/pdf キーワード: density functional theory
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[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
Statistical Analysis of Interatomic Transfer Integrals for exploring high-mobility organic semiconductors.pdf
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
Supplemental_material_v4.pdf
Computational material screening for electrode materials of BaSi2 solar cells
ジャーナル論文
著者
Tomoaki Yazaki (author) (この著者で検索)
University of Yamanashi a Center for Crystal Science and Technology
;
Keisuke Arimoto (author) (この著者で検索)
;
Junji Yamanaka (author) (この著者で検索)
;
Kosuke O. Hara (author) (この著者で検索)
キーワード
Solar cells, metallic electrode, high-throughput virtual screening, work function, melting point, density functional theory
刊行年月日
2026-12-31
更新時刻
2026-03-07 12:30:04 +0900
BaSi2_point_defects_Sato_AM278.pdf
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
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
ORCID SAMURAI ;
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
IslandMovie.mp4
Structure and Defect Identification at Self-Assembled Islands of CO2 Using Scanning Probe Microscopy
ジャーナル論文
著者
ORCID 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)
ORCID ;
Tomoko K. Shimizu (author) (この著者で検索)
ORCID ;
Pablo Pou (author) (この著者で検索)
ORCID ;
Masayuki Abe (author) (この著者で検索)
ORCID ; ORCID SAMURAI ; ORCID SAMURAI ; ORCID SAMURAI ;
Ruben Perez (author) (この著者で検索)
ORCID
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
71886.pdf
Shaping Maximally Localized Wannier Functions via Discrete Adiabatic Transport
ジャーナル論文
著者
Yuji Hamai (author) (この著者で検索)
;
Katsunori Wakabayashi (author) (この著者で検索)
National Institute for Materials Science
ORCID
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
systematic-c-c-bond-cleavage-in-oligomers-via-diels-alder-reaction-on-au(111).pdf
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)
Nagoya University
ORCID ;
Tomohiko Nishiuchi (author) (この著者で検索)
Osaka University
ORCID ;
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)
Nagoya University
ORCID ;
Takashi Kubo (author) (この著者で検索)
Osaka University
ORCID ; ORCID 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
64_MT-MH2022006.pdf
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)
National Institute for Materials Science
ORCID 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
esi_clean.pdf
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
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
ORCID SAMURAI ;
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
ORCID SAMURAI ;
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
ORCID SAMURAI ;
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
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