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jpsj.93.123704.pdf
Stability of Correlated Insulating States in Molecular Conductors from First-Principles Calculation
Journal article
Creator
Takao Tsumuraya (author) (Search by this author)
ORCID ; ORCID SAMURAI ;
Hitoshi Seo (author) (Search by this author)
Keyword
First-principles calculations, Density Functional Theory, Molecular Conductors, Strongly Correlated Systems
Date published
2024-12-15
Updated at
2024-11-21 16:30:38 +0900
lin-et-al-2024-assessing-ni2(dobpdc)-anchoring-for-mitigating-lithium-polysulfide-dissolution-in-lithium-sulfur.pdf
Assessing Ni2(dobpdc) Anchoring for Mitigating Lithium Polysulfide Dissolution in Lithium–Sulfur Batteries
Journal article
Creator
Kuan-Yu Lin (author) (Search by this author)
ORCID ;
Mei-Ru Lai (author) (Search by this author)
;
Minoru Otani (author) (Search by this author)
;
Tsuyoshi Miyazaki (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI ;
Jyh-Chiang Jiang (author) (Search by this author)
Keyword
Li-S battery, DFT, 3D-RISM, MOF
Date published
2024-10-03
Updated at
2024-11-21 16:30:34 +0900
出版版：2024_PhysChemChemPhys_26_20251.pdf
Theoretical search for characteristic atoms in supported gold nanoparticles: a large-scale DFT study
Journal article
Creator
Shengzhou Li (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI ;
Tsuyoshi Miyazaki (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI ;
Ayako Nakata (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI
Keyword
Large-scale DFT, gold nanoparticle, supported nanoparticle, statistic analysis, density of states, principal component analysis, first-principles calculation
Date published
2024-06-21
Updated at
2024-08-31 08:30:29 +0900
d3cp06298h.pdf
Extraction of local structure differences in silica based on unsupervised learning
Journal article
Creator
Anh Khoa Augustin Lu (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI ;
Jianbo Lin (author) (Search by this author)
National Institute for Materials Science
ORCID ;
Yasunori Futamura (author) (Search by this author)
;
Tetsuya Sakurai (author) (Search by this author)
;
Ryo Tamura (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI ;
Tsuyoshi Miyazaki (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI
Keyword
silica, unsupervised learning, Machine Learning, Molecular Dynamics(MD), Density Functional Theory (DFT), local structure analysis
Date published
2024-03-28
Updated at
2024-08-20 08:30:29 +0900
1-s2.0-S0022309323005793-main.pdf
Large-scale DFT calculations of multi-component glass systems (SiO2)0.70(Al2O3)0.13(XO)0.17 (X = Mg, Ca, Sr, Ba) : Accuracy of classical force fields
Journal article
Creator
Atsushi Tanaka (author) (Search by this author)
;
Atsuki Saito (author) (Search by this author)
;
Takashi Murata (author) (Search by this author)
;
Ayako Nakata (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI ;
Tsuyoshi Miyazaki (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI
Keyword
Multi-component glass, First-principles calculations, Large-scale DFT, Classical force fields, Molecular dynamics simulations
Date published
2023-11-25
Updated at
2024-03-05 16:30:21 +0900
1-s2.0-S0008622324000332-main.pdf
An efficient cathode electrocatalyst for anion exchange membrane water electrolyzer
Journal article
Creator
Shanmugam Ramakrishnan (author) (Search by this author)
;
Subramanian Vijayapradeep (author) (Search by this author)
;
Selva Chandrasekaran Selvaraj (author) (Search by this author)
National Institute for Materials Science
ORCID ;
Jian Huang (author) (Search by this author)
;
S.C. Karthikeyan (author) (Search by this author)
;
Rambabu Gutru (author) (Search by this author)
;
Natarajan Logeshwaran (author) (Search by this author)
;
Tsuyoshi Miyazaki (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI ;
Mohamed Mamlouk (author) (Search by this author)
;
Dong Jin Yoo (author) (Search by this author)
Keyword
Hierarchical MoS2, Pt–C core-shell, Density functional theory, In-situ Raman analysis, Anion exchange membrane water electrolyzer
Date published
2024-01-15
Updated at
2024-03-04 16:30:11 +0900
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