License: In Copyright Keyword: density functional theory
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5 records found.

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
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
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
Article
Creator
JALEM Randy SAMURAI ORCID ; TATEYAMA Yoshitaka SAMURAI ORCID ; TAKADA Kazunori SAMURAI ORCID ; JANG Seonghoon
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
[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
Magazine
Collection
Research Highlights
Creator
International Center for Materials Nanoarchitectonics (WPI-MANA)
Keyword
density functional theory, germanene, graphene, hexagonal boron nitride, Raman spectroscopy, van der Waals materials, Ag(111), silicene
Date published
2021-07-15
Updated at
2023-12-26 21:46:24 +0900
[Vol. 45]Artificial Intelligence Learns to Predict Photo-Functional Molecules_ WPI-MANA.pdf
[Research Highlights Vol.45] Artificial Intelligence Learns to Predict Photo-Functional Molecules
Magazine
Collection
Research Highlights
Creator
International Center for Materials Nanoarchitectonics (WPI-MANA)
Keyword
artificial intelligence, organic molecules, molecule design, density functional theory, photofunctional molecules
Date published
2018-12-20
Updated at
2023-12-25 00:30:22 +0900