資源タイプ: ジャーナル論文 キーワード: density functional theory
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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
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
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
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
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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