資源タイプ: ジャーナル論文 キーワード: density functional theory
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8 件のレコードが見つかりました。 1件目から8件目まで表示します。

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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
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
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
20240424 Angew Chem Int Ed - 2024 - Sun - On‐Surface Synthesis of Silole and Disila‐Cyclooctene Derivatives.pdf
On‐Surface Synthesis of Silole and Disila‐Cyclooctene Derivatives
ジャーナル論文
著者
Kewei Sun (author) (この著者で検索)
National Institute for Materials Science International Center for Young Scientists
ORCID SAMURAI ;
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 Physics
;
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
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
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
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
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
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
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