Keyword: density functional theory

5 records found.

20250402_Supporting Information for publication.pdf
Nanoscale Origin of Strong Charge Carrier Scattering at Grain Boundaries in Orthorhombic SnSe Semiconductor Thin Films
Journal article
Creator
Xinyi He (author) (Search by this author)
;
Kenji Matsuo (author) (Search by this author)
;
Takayoshi Katase (author) (Search by this author)
ORCID ;
Kota Hanzawa (author) (Search by this author)
ORCID ;
Hideto Yoshida (author) (Search by this author)
; ORCID SAMURAI ;
Hidenori Hiramatsu (author) (Search by this author)
ORCID ; ORCID SAMURAI ;
Toshio Kamiya (author) (Search by this author)
Keyword
tin selenide, thermoelectric material, epitaxial film, carrier transport, defect, density functional theory
Date published
2025-04-25
Updated at
2025-05-15 08:38:54 +0900

IslandMovie.mp4
Structure and Defect Identification at Self-Assembled Islands of CO2 Using Scanning Probe Microscopy
Journal article
Creator
ORCID SAMURAI ;
Emiliano Ventura-Macias (author) (Search by this author)
;
Oleksandr Stetsovych (author) (Search by this author)
;
Carlos Romero-Muñiz (author) (Search by this author)
ORCID ;
Tomoko K. Shimizu (author) (Search by this author)
ORCID ;
Pablo Pou (author) (Search by this author)
ORCID ;
Masayuki Abe (author) (Search by this author)
ORCID ; ORCID SAMURAI ; ORCID SAMURAI ; ORCID SAMURAI ;
Ruben Perez (author) (Search by this author)
ORCID
Keyword
CO2 islands, 1,4-phenylene diisocyanide, chirality, metal organic chains, atomic force microscopy, scanning tunneling microscopy, density functional theory
Date published
2024-10-01
Updated at
2025-09-17 08:30:31 +0900

s43246-025-01011-x.pdf
Near-surface defects break symmetry in water adsorption on CeO2−x(111)
Journal article
Creator
ORCID SAMURAI ;
Manuel González Lastre (author) (Search by this author)
ORCID ;
Kyungmin Kim (author) (Search by this author)
ORCID ;
Estefanía Fernández-Villanueva (author) (Search by this author)
ORCID ;
Pablo Pou (author) (Search by this author)
ORCID ;
Masayuki Abe (author) (Search by this author)
ORCID ; ORCID SAMURAI ; ORCID SAMURAI ;
M. Verónica Ganduglia-Pirovano (author) (Search by this author)
ORCID ;
Ruben Perez (author) (Search by this author)
ORCID
Keyword
scanning probe microscopy, cerium dioxide, water, surface, thin films, density functional theory
Date published
2026-01-23
Updated at
2026-02-08 08:30:20 +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
Journal article
Creator
JALEM Randy (author) (Search by this author)
Research Center for Energy and Environmental Materials (GREEN)/Battery and Cell Materials Field/Interface Electrochemistry Group, National Institute for Materials Science
ORCID SAMURAI ;
TATEYAMA Yoshitaka (author) (Search by this author)
Research Center for Energy and Environmental Materials (GREEN)/Battery and Cell Materials Field/Interface Electrochemistry Group, National Institute for Materials Science
ORCID SAMURAI ;
TAKADA Kazunori (author) (Search by this author)
Research Center for Energy and Environmental Materials (GREEN)/Battery and Cell Materials Field/Solid-State Battery Group, National Institute for Materials Science
ORCID SAMURAI ;
JANG Seonghoon (author) (Search by this author)
Research Center for Energy and Environmental Materials (GREEN)/Battery and Cell Materials Field/Interface Electrochemistry Group, National Institute for Materials Science
Keyword
all solid state batteries, solid electrolytes, density functional theory, materials informatics, machine learning, novel materials search
Date published
2023-09-07
Updated at
2024-08-28 08:30:15 +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
Journal article
Creator
Haruka Yoshikawa (author) (Search by this author)
National Institute for Materials Science
;
Farid Labib (author) (Search by this author)
;
Ya Xu (author) (Search by this author)
ORCID SAMURAI ;
Ryuji Tamura (author) (Search by this author)
Keyword
catalyst, approximant crystals, acetylene hydrogenation, density functional theory
Date published
2023-10-01
Updated at
2024-09-20 12:30:21 +0900

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