Keyword: density functional theory
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15 records found.

Supplemental_material_v4.pdf
Computational material screening for electrode materials of BaSi2 solar cells
Article
Creator
Tomoaki Yazaki ; Keisuke Arimoto ; Junji Yamanaka ; Kosuke O. Hara
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
s43246-025-01011-x.pdf
Near-surface defects break symmetry in water adsorption on CeO2−x(111)
Article
Creator
Oscar Custance SAMURAI ORCID ; Manuel González Lastre ORCID ; Kyungmin Kim ORCID ; Estefanía Fernández-Villanueva ORCID ; Pablo Pou ORCID ; Masayuki Abe ORCID ; Hossein Sepehri-Amin SAMURAI ORCID ; Shigeki Kawai SAMURAI ORCID ; M. Verónica Ganduglia-Pirovano ORCID ; Ruben Perez 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
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)
Article
Creator
Donglin Li ; Tatsuhiko Ohto ORCID ; Tomohiko Nishiuchi ORCID ; Shino Takeuchi ; Yuki Nishide ; Hajime Kimizuka ORCID ; Takashi Kubo ORCID ; Shigeki Kawai SAMURAI ORCID
Keyword
on-surface synthesis, fragmentation, Diels-Alder reaction, scanning tunneling microscopy, density functional theory, oligonomers
Date published
2025-10-14
Updated at
2025-10-21 16:06:44 +0900
MSb2_SM.pdf
Thermoelectric properties of marcasite-type compounds MSb2 (M = Ta, Nb): a combined experimental and computational study
Article
Creator
Shamim Sk ; Naoki Sato SAMURAI ORCID ; Takao Mori SAMURAI ORCID
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
STAMMethods4(2024)2412968.pdf
First-principles thermodynamic modeling for the Al-Nb-Ni ternary system
Article
Creator
Arkapol Saengdeejing SAMURAI ORCID ; Ryoji Sahara SAMURAI ORCID ; Yoshiaki Toda SAMURAI ORCID
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
IslandMovie.mp4
Structure and Defect Identification at Self-Assembled Islands of CO2 Using Scanning Probe Microscopy
Article
Creator
Oscar Custance SAMURAI ORCID ; Emiliano Ventura-Macias ; Oleksandr Stetsovych ; Carlos Romero-Muñiz ORCID ; Tomoko K. Shimizu ORCID ; Pablo Pou ORCID ; Masayuki Abe ORCID ; Hironobu Hayashi SAMURAI ORCID ; Tadakatsu Ohkubo SAMURAI ORCID ; Shigeki Kawai SAMURAI ORCID ; Ruben Perez 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
BaSi2_point_defects_Sato_AM278.pdf
Point defects in BaSi2 identified and analyzed by electron paramagnetic resonance, photoluminescence and density functional theory
Article
Creator
Takuma Sato ; Jean-Marie Mouesca ; Anne-Laure Barra ; Didier Gourier ; Motoharu Imai SAMURAI ORCID ; Takashi Suemasu ; Serge Gambarelli
Keyword
silicide, semiconductor, point defects, electron paramagnetic resonance, density functional theory
Date published
2024-07-29
Updated at
2024-08-26 12:30:40 +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
Article
Creator
Haruka Yoshikawa ; Farid Labib ; Ya Xu SAMURAI ORCID ; Ryuji Tamura
Keyword
catalyst, approximant crystals, acetylene hydrogenation, density functional theory
Date published
2023-10-01
Updated at
2024-09-20 12:30:21 +0900
ACSOmega9(2024)24831.pdf
Unveiling the Intermolecular Interactions between Drug 5-Fluorouracil and Watson–Crick/Hoogsteen Base Pairs: A Computational Analysis
Article
Creator
Natarajan Sathiyamoorthy Venkataramanan ; Ambigapathy Suvitha ; Ryoji Sahara SAMURAI ORCID
Keyword
density functional theory, Watson−Crick/Hoogsteen Base Pairs, 5-fluorouracil
Date published
2024-06-11
Updated at
2024-06-25 12:30:13 +0900
Statistical Analysis of Interatomic Transfer Integrals for exploring high-mobility organic semiconductors.pdf
Statistical Analysis of Interatomic Transfer Integrals for exploring high-mobility organic semiconductors
Article
Creator
Koki Ozawa ; Tomoharu Okada ; Hiroyuki Matsui
Keyword
Organic semiconductors, transfer integrals, density functional theory, materials informatics, organic transistors
Date published
2024-12-31
Updated at
2024-06-04 08:30:18 +0900