Keyword: Molecular dynamics simulations
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3 records found.

Nakamura et al. - 2025 - Evaluation of Water Diffusion Confined in Epoxies Role of Atomic Local Mobility of Polymer Chains.pdf
Evaluation of Water Diffusion Confined in Epoxies: Role of Atomic Local Mobility of Polymer Chains
Journal article
Creator
ORCID SAMURAI ;
Yuji Higuchi (author) (Search by this author)
ORCID ;
Yoshihisa Fujii (author) (Search by this author)
ORCID ; ORCID SAMURAI
Keyword
Epoxy, Water, Diffusion, Mechanism, Molecular dynamics simulations, chain motion
Date published
2025-05-23
Updated at
2025-11-12 16:30:03 +0900
isplasma2024nakamura-fin.pdf
Reactive molecular dynamics simulation on DNA double-strand breaks induced by hydrogen elimination
Journal article
Creator
Hiroaki Nakamura (author) (Search by this author)
ORCID ;
Kento Ishiguro (author) (Search by this author)
;
Ayako Nakata (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI ;
Shunsuke Usami (author) (Search by this author)
;
Seiki Saito (author) (Search by this author)
ORCID ;
Susumu Fujiwara (author) (Search by this author)
Keyword
strand breaks, telomeric DNA, β-decay, Molecular dynamics simulations, reactive force field
Date published
2024-12-02
Updated at
2025-12-10 08:30:41 +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