キーワード: density functional theory
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14 件のレコードが見つかりました。

d2ta08581j.pdf
A high voltage aqueous proton battery using an optimized operation of a MoO3 positive electrode
ジャーナル論文
著者
Atsunori Ikezawa (author) (この著者で検索)
Tokyo Institute of Technology
ORCID ;
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
ORCID SAMURAI ;
Tadaaki Nishizawa (author) (この著者で検索)
Tokyo Institute of Technology
;
Hajime Arai (author) (この著者で検索)
Tokyo Institute of Technology
ORCID
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
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
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)
ORCID ;
Kota Hanzawa (author) (この著者で検索)
ORCID ;
Hideto Yoshida (author) (この著者で検索)
; ORCID SAMURAI ;
Hidenori Hiramatsu (author) (この著者で検索)
ORCID ; ORCID 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
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
[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
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
Li_JAmChemSoc148_2026_2.pdf
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)
National Institute for Materials Science Center for Basic Research on Materials
ORCID ;
Manish Kumar (author) (この著者で検索)
Institute of Physics, Academy of Sciences of the Czech Republic
ORCID ;
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)
Institute of Physics, Academy of Sciences of the Czech Republic,
ORCID ;
Rima Sengupta (author) (この著者で検索)
Ritsumeikan University
;
Hironobu Hayashi (author) (この著者で検索)
National Institute for Materials Science Center for Basic Research on Materials
ORCID SAMURAI ;
Hiromitsu Maeda (author) (この著者で検索)
Ritsumeikan University
ORCID ;
Pavel Jelínek (author) (この著者で検索)
Institute of Physics, Academy of Sciences of the Czech Republic
ORCID ;
Shigeki Kawai (author) (この著者で検索)
National Institute for Materials Science Center for Basic Research on Materials
ORCID 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
s43246-025-01011-x.pdf
Near-surface defects break symmetry in water adsorption on CeO2−x(111)
ジャーナル論文
著者
ORCID SAMURAI ;
Manuel González Lastre (author) (この著者で検索)
ORCID ;
Kyungmin Kim (author) (この著者で検索)
ORCID ;
Estefanía Fernández-Villanueva (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 ;
M. Verónica Ganduglia-Pirovano (author) (この著者で検索)
ORCID ;
Ruben Perez (author) (この著者で検索)
ORCID
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
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