Molecular Simulation, Volume 47, Issue 1 (2021)

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Molecular Simulation, Volume 47, Issue 1 (2021)

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Articles

Article
Motion of a tumour cell under the blood flow at low Reynolds number in a curved microvessel
L.L. Xiao, X.J. Song & S. Chen
Pages: 1-9
Published online: 15 Dec 2020
AbstractforMotion of a tumour cell under the blood flow at low Reynolds number in a curved microvessel | Full Text | References | PDF (1.8 MB) | EPUB
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Article
Understanding the influence of single metal (Li, Mg, Al, Fe, Ag) doping on the electronic and optical properties of g-C3N4: a theoretical study
Thi Thu Ha Nguyen, Minh Cam Le & Nguyen Ngoc Ha
Pages: 10-17
Published online: 16 Dec 2020
AbstractforUnderstanding the influence of single metal (Li, Mg, Al, Fe, Ag) doping on the electronic and optical properties of g-C3N4: a theoretical study | Full Text | References | PDF (2.1 MB) | EPUB | Supplemental
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Article
Crystallisation competition between cubic and hexagonal ice structures: molecular-dynamics insight
Mohammad Reza Ghaani, Mario Bernardi & Niall J. English
Pages: 18-26
Published online: 21 Dec 2020
AbstractforCrystallisation competition between cubic and hexagonal ice structures: molecular-dynamics insight | Full Text | References | PDF (2.4 MB) | EPUB | Supplemental
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Article
Dissipative particle dynamics simulations of end-cross-linked nanogels
Veniero Lenzi, Marta M. D. Ramos & Luís S. A. Marques
Pages: 27-36
Published online: 16 Dec 2020
AbstractforDissipative particle dynamics simulations of end-cross-linked nanogels | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
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Article
Combustion chemistry of n-heptane/ethanol blends: a ReaxFF study
Yalan Liu & Junxia Ding
Pages: 37-45
Published online: 05 Jan 2021
AbstractforCombustion chemistry of n-heptane/ethanol blends: a ReaxFF study | Full Text | References | PDF (1.8 MB) | EPUB
  • 270 Views
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Article
Research on MD simulation for diamond tool cutting iron
Lan Zhang, Yongquan Sun, Gang Wang & Ming Liu
Pages: 46-57
Published online: 04 Jan 2021
AbstractforResearch on MD simulation for diamond tool cutting iron | Full Text | References | PDF (4.6 MB) | EPUB | Supplemental
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Article
Fluorinated caffeic acid phenethyl ester antioxidant with enhanced pharmacological activities: a theoretical study
Guangtong Wang & Xin Wu
Pages: 58-66
Published online: 05 Jan 2021
AbstractforFluorinated caffeic acid phenethyl ester antioxidant with enhanced pharmacological activities: a theoretical study | Full Text | References | PDF (2.1 MB) | EPUB
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Article
Substituent effects on detonation properties and stability of energetic dipicrylamine derivatives from a theoretical study
Yinke Zhang, Hang Xu & Fengmin Wu
Pages: 67-73
Published online: 12 Jan 2021
AbstractforSubstituent effects on detonation properties and stability of energetic dipicrylamine derivatives from a theoretical study | Full Text | References | PDF (1.3 MB) | EPUB | Supplemental
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Article
In silico study of the interactions of Pilocarpus microphyllus imidazolic alkaloids with the main protease (Mpro) of SARS-CoV-2
Ézio R. A. de Sá, Allan N. Costa, Rayla K. M. Costa, Janilson L. Souza, Ricardo M. Ramos & Francisco das C. A. Lima
Pages: 74-87
Published online: 12 Jan 2021
AbstractforIn silico study of the interactions of Pilocarpus microphyllus imidazolic alkaloids with the main protease (Mpro) of SARS-CoV-2 | Full Text | References | PDF (3.1 MB) | EPUB
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