Molecular Simulation, Volume 47, Issue 7 (2021)

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Molecular Simulation, Volume 47, Issue 7 (2021)

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Materials Studio 20 Years Anniversary; Guest Editor: Marc Meunier

Editorial

Editorial
Materials Studio 20th anniversary
Marc Meunier & Struan Robertson
Pages: 537-539
Published online: 08 Mar 2021
First Page PreviewforMaterials Studio 20th anniversary | Full Text | References | PDF (360.2 KB) | EPUB
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Article
COMPASS III: automated fitting workflows and extension to ionic liquids
Reinier L. C. Akkermans, Neil A. Spenley & Struan H. Robertson
Pages: 540-551
Published online: 24 Aug 2020
AbstractforCOMPASS III: automated fitting workflows and extension to ionic liquids | Full Text | References | PDF (1.7 MB) | EPUB
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The interface characteristics of TiN(100)/MgO(100) multilayer on oxidized Si(100) substrate via first-principle calculations and experimental investigation
Yang Wang, Weihua Wang, Shishu Fang, Bing Dai & Jiaqi Zhu
Pages: 552-559
Published online: 25 Aug 2020
AbstractforThe interface characteristics of TiN(100)/MgO(100) multilayer on oxidized Si(100) substrate via first-principle calculations and experimental investigation | Full Text | References | PDF (1.7 MB) | EPUB
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Intrinsic bending stiffness of narrow graphene nanoribbons from quantum mechanics lattice dynamics calculations
Z. Lin, Y. Kuang & N. Hu
Pages: 560-564
Published online: 19 Jan 2021
AbstractforIntrinsic bending stiffness of narrow graphene nanoribbons from quantum mechanics lattice dynamics calculations | Full Text | References | PDF (808.9 KB) | EPUB
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Computational study on the effect of steric hindrance in functionalised Zr-based metal-organic frameworks on hydrocarbon storage and separation
Xin-Min Wu, Bor Kae Chang & Chieh-Ming Hsieh
Pages: 565-574
Published online: 08 Mar 2021
AbstractforComputational study on the effect of steric hindrance in functionalised Zr-based metal-organic frameworks on hydrocarbon storage and separation | Full Text | References | PDF (3.2 MB) | EPUB | Supplemental
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Molecular simulation of thermoset curing: application to 3D printing materials
Márk Jenei, Reinier L. C. Akkermans, Struan Robertson & James A. Elliott
Pages: 575-585
Published online: 21 Oct 2020
AbstractforMolecular simulation of thermoset curing: application to 3D printing materials | Full Text | References | PDF (1.9 MB) | EPUB
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Article
Effects of AgTi3 intermetallic on suppression of Ag agglomeration: a theoretical study
Mengdi Shen, Xiaohua Chen, Liang Zhang, Hong Wang & Wenming Sun
Pages: 586-593
Published online: 27 Jan 2021
AbstractforEffects of AgTi3 intermetallic on suppression of Ag agglomeration: a theoretical study | Full Text | References | PDF (1.3 MB) | EPUB
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Article
Structural, optical and electronic properties of ZnAg2GeTe4 and ZnAg2Ge0.93Fe0.07Te4 photocatalyst: a first principle approach
Md. Mahmud Hasan, Ajoy Kumer, Unesco Chakma & Md. Tawhidul Islam
Pages: 594-601
Published online: 12 Jan 2021
AbstractforStructural, optical and electronic properties of ZnAg2GeTe4 and ZnAg2Ge0.93Fe0.07Te4 photocatalyst: a first principle approach | Full Text | References | PDF (2.4 MB) | EPUB
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Article
Estimation of improvement in elastic moduli for functionalised defective graphene-based thermoplastic polyurethane nanocomposites: a molecular dynamics approach
Animesh Talapatra & Debasis Datta
Pages: 602-618
Published online: 02 Jun 2021
AbstractforEstimation of improvement in elastic moduli for functionalised defective graphene-based thermoplastic polyurethane nanocomposites: a molecular dynamics approach | Full Text | References | PDF (4.2 MB) | EPUB
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