Molecular Simulation, Volume 43, Issue 18 (2017)

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Molecular Simulation, Volume 43, Issue 18 (2017)

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Articles

Article
Reducing noise in computed correlation functions using techniques from signal processing
Mohammad Masoori & Michael L. Greenfield
Pages: 1485-1495
Published online: 04 May 2017
AbstractforReducing noise in computed correlation functions using techniques from signal processing | Full Text | References | PDF (2.2 MB) | Supplemental
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Article
Design of diblock co-oligomers as low bandgap small molecules for organic solar cells
Eliezer Fernando Oliveira & Francisco Carlos Lavarda
Pages: 1496-1501
Published online: 02 May 2017
AbstractforDesign of diblock co-oligomers as low bandgap small molecules for organic solar cells | Full Text | References | PDF (2 MB) | Supplemental
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Article
On the prediction of transport properties of ionic liquid using 1-n-butylmethylpyridinium tetrafluoroborate as an example
Jie Ma, Zhendian Zhang, Yan Xiang, Fenglei Cao & Huai Sun
Pages: 1502-1512
Published online: 11 May 2017
AbstractforOn the prediction of transport properties of ionic liquid using 1-n-butylmethylpyridinium tetrafluoroborate as an example | Full Text | References | PDF (3.5 MB)
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Article
All-atom and coarse-grained force fields for polydimethylsiloxane
Hao Huang, Fenglei Cao, Liang Wu & Huai Sun
Pages: 1513-1522
Published online: 12 Jun 2017
AbstractforAll-atom and coarse-grained force fields for polydimethylsiloxane | Full Text | References | PDF (2.1 MB)
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Article
Time dependent – density functional theory characterization of organic dyes for dye-sensitized solar cells
Rifaat Hilal, Saadullah G. Aziz, Osman I. Osman & Jean-Luc Bredas
Pages: 1523-1531
Published online: 18 Jun 2017
AbstractforTime dependent – density functional theory characterization of organic dyes for dye-sensitized solar cells | Full Text | References | PDF (1.5 MB) | Supplemental
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Article
Computer simulations of the interaction of fullerene clusters with lipid membranes
Li-qiang Xie, Yong-zhi Liu, Zhong-hong Xi, Hai-yi Li, Sheng-de Liang & Kai-li Zhu
Pages: 1532-1538
Published online: 05 Jun 2017
AbstractforComputer simulations of the interaction of fullerene clusters with lipid membranes | Full Text | References | PDF (1 MB)
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Article
First theoretical framework of di-substituted donor moieties of triphenylamine and carbazole for NLO properties: quantum paradigms of interactive molecular computation
Muhammad Ramzan Saeed Ashraf Janjua
Pages: 1539-1545
Published online: 05 Jun 2017
AbstractforFirst theoretical framework of di-substituted donor moieties of triphenylamine and carbazole for NLO properties: quantum paradigms of interactive molecular computation | Full Text | References | PDF (906.8 KB)
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Article
Atomic simulation of Xe and Kr separation in silica-templated amorphous mesoporous carbons CMK-3 and CMK-5
Xuan Peng & Surendra Kumar Jain
Pages: 1546-1555
Published online: 15 Jun 2017
AbstractforAtomic simulation of Xe and Kr separation in silica-templated amorphous mesoporous carbons CMK-3 and CMK-5 | Full Text | References | PDF (3.5 MB)
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Editorial Board

Editorial Board
Page: ebi
Published online: 06 Oct 2017
CitationforEditorial Board | Full Text | PDF (39.3 KB)
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