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。

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
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
[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
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
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
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
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
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
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