Keyword: density functional theory
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6 records found.

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
MSb2_SM.pdf
Thermoelectric properties of marcasite-type compounds MSb2 (M = Ta, Nb): a combined experimental and computational study
Journal article
Creator
Shamim Sk (author) (Search by this author)
; ORCID SAMURAI ; ORCID SAMURAI
Keyword
Thermoelectric properties, density functional theory, electronic structure, electron and hole pockets, semi-classical Boltzmann theory, power factor
Date published
2025-03-31
Updated at
2026-02-18 12:30:04 +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
STAMMethods4(2024)2412968.pdf
First-principles thermodynamic modeling for the Al-Nb-Ni ternary system
Journal article
Creator
Arkapol Saengdeejing (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI ;
Ryoji Sahara (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI ;
Yoshiaki Toda (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI
Keyword
CALPHAD, density functional theory, SQS, first principles, thermodynamic database, Al-Nb-Ni
Date published
2024-12-31
Updated at
2024-12-05 12:47:48 +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
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