Keyword: density functional theory
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6 records found.

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
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
Li_JAmChemSoc148_2026_2.pdf
Spin State in Au Porphyrins Modulated by Charge Transfer on Au(111)
Journal article
Creator
Donglin Li (author) (Search by this author)
Center for Basic Research on Materials, National Institute for Materials Science
ORCID ;
Manish Kumar (author) (Search by this author)
Institute of Physics, Academy of Sciences of the Czech Republic
ORCID ;
Oleksandr Stetsovych (author) (Search by this author)
Institute of Physics, Academy of Sciences of the Czech Republic
;
Benjamin Lowe (author) (Search by this author)
Institute of Physics, Academy of Sciences of the Czech Republic,
ORCID ;
Rima Sengupta (author) (Search by this author)
Ritsumeikan University
;
Hironobu Hayashi (author) (Search by this author)
Center for Basic Research on Materials, National Institute for Materials Science
ORCID SAMURAI ;
Hiromitsu Maeda (author) (Search by this author)
Ritsumeikan University
ORCID ;
Pavel Jelínek (author) (Search by this author)
Institute of Physics, Academy of Sciences of the Czech Republic
ORCID ;
Shigeki Kawai (author) (Search by this author)
Center for Basic Research on Materials, National Institute for Materials Science
ORCID SAMURAI
Keyword
scanning tunneling microscopy, noncontact atomic force microscopy, single-molecule spintronics, Au porphrins, spin-state modulation, molecule magnets, density functional theory
Date published
2026-04-08
Updated at
2026-04-09 15:00:14 +0900
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
d2ta08581j.pdf
A high voltage aqueous proton battery using an optimized operation of a MoO3 positive electrode
Journal article
Creator
Atsunori Ikezawa (author) (Search by this author)
Tokyo Institute of Technology
ORCID ;
KOYAMA, Yukinori (author) (Search by this author)
Research and Services Division of Materials Data and Integrated System/Device Materials Informatics Group, National Institute for Materials Science
ORCID SAMURAI ;
Tadaaki Nishizawa (author) (Search by this author)
Tokyo Institute of Technology
;
Hajime Arai (author) (Search by this author)
Tokyo Institute of Technology
ORCID
Keyword
proton battery, molybdenum trioxide, operando x-ray diffraction, density functional theory
Date published
2023-01-06
Updated at
2024-01-05 22:11:59 +0900
Supplemental_material_v4.pdf
Computational material screening for electrode materials of BaSi2 solar cells
Journal article
Creator
Tomoaki Yazaki (author) (Search by this author)
a Center for Crystal Science and Technology, University of Yamanashi
;
Keisuke Arimoto (author) (Search by this author)
;
Junji Yamanaka (author) (Search by this author)
;
Kosuke O. Hara (author) (Search by this author)
Keyword
Solar cells, metallic electrode, high-throughput virtual screening, work function, melting point, density functional theory
Date published
2026-12-31
Updated at
2026-03-07 12:30:04 +0900