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

[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
MSb2_SM.pdf
Thermoelectric properties of marcasite-type compounds MSb2 (M = Ta, Nb): a combined experimental and computational study
ジャーナル論文
著者
Shamim Sk (author) (この著者で検索)
; ORCID SAMURAI ; ORCID SAMURAI
キーワード
Thermoelectric properties, density functional theory, electronic structure, electron and hole pockets, semi-classical Boltzmann theory, power factor
刊行年月日
2025-03-31
更新時刻
2026-02-18 12:30:04 +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
STAMMethods4(2024)2412968.pdf
First-principles thermodynamic modeling for the Al-Nb-Ni ternary system
ジャーナル論文
著者
Arkapol Saengdeejing (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Ryoji Sahara (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Yoshiaki Toda (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI
キーワード
CALPHAD, density functional theory, SQS, first principles, thermodynamic database, Al-Nb-Ni
刊行年月日
2024-12-31
更新時刻
2024-12-05 12:47:48 +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
ACSOmega9(2024)24831.pdf
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
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
ORCID SAMURAI
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
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
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
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
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