Molecular Simulation, Volume 44, Issue 8 (2018)

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Molecular Simulation, Volume 44, Issue 8 (2018)

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Articles

Article
Predicted melt curve and liquid-state transport properties of TATB from molecular dynamics simulations
Nithin Mathew, Matthew P. Kroonblawd, Tommy Sewell & Donald L. Thompson
Pages: 613-622
Published online: 03 Jan 2018
AbstractforPredicted melt curve and liquid-state transport properties of TATB from molecular dynamics simulations | Full Text | References | PDF (2.3 MB) | Supplemental
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Article
A density functional theory parameterised neural network model of zirconia
Chen Wang, Akshay Tharval & John R. Kitchin
Pages: 623-630
Published online: 03 Jan 2018
AbstractforA density functional theory parameterised neural network model of zirconia | Full Text | References | PDF (1.3 MB) | Supplemental
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Article
Theoretical study of the arabinan hydrolysis by an inverting GH43 arabinanase
Jitrayut Jitonnom & Supa Hannongbua
Pages: 631-637
Published online: 04 Jan 2018
AbstractforTheoretical study of the arabinan hydrolysis by an inverting GH43 arabinanase | Full Text | References | PDF (1.4 MB) | Supplemental
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Article
Molecular simulation on the interaction of Ethinylestradiol (EE2) with polymer membranes in wastewater purification
Christian Domilongo Bope, Anjaiah Nalaparaju, Chun Kiat Ng, Yuan Cheng & Lanyuan Lu
Pages: 638-647
Published online: 24 Jan 2018
AbstractforMolecular simulation on the interaction of Ethinylestradiol (EE2) with polymer membranes in wastewater purification | Full Text | References | PDF (4.6 MB)
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Article
Molecular dynamics study of core–shell structure from carbon nanotube and platinum nanowire
Danhui Zhang, Zhongkui Liu, Houbo Yang & Anmin Liu
Pages: 648-652
Published online: 19 Jan 2018
AbstractforMolecular dynamics study of core–shell structure from carbon nanotube and platinum nanowire | Full Text | References | PDF (1.5 MB)
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Article
iRASPA: GPU-accelerated visualization software for materials scientists
David Dubbeldam, Sofía Calero & Thijs J.H. Vlugt
Pages: 653-676
Published online: 25 Jan 2018
AbstractforiRASPA: GPU-accelerated visualization software for materials scientists | Full Text | References | PDF (4.8 MB)
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Open Access
Article
Salting-in of neopentane in the aqueous solutions of urea and glycine-betaine
Manjunath D. Meti, Mayank K. Dixit & Bhalachandra L. Tembe
Pages: 677-687
Published online: 05 Feb 2018
AbstractforSalting-in of neopentane in the aqueous solutions of urea and glycine-betaine | Full Text | References | PDF (1.5 MB) | Supplemental
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Article
Flexible fitting to cryo-electron microscopy maps with coarse-grained elastic network models
Mustafa Tekpinar
Pages: 688-696
Published online: 31 Jan 2018
AbstractforFlexible fitting to cryo-electron microscopy maps with coarse-grained elastic network models | Full Text | References | PDF (2.3 MB) | Supplemental
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