Molecular Simulation, Volume 39, Issue 13 (2013)

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Molecular Simulation, Volume 39, Issue 13 (2013)

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Article
A simple theoretical approach to the band gaps of conjugated polymers
Xiaohui Gong, Baoping Lin, Ying Sun & Hong Yang
Pages: 1022-1033
Published online: 11 Jun 2013
AbstractforA simple theoretical approach to the band gaps of conjugated polymers | Full Text | References | PDF (552.5 KB)
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Article
Theoretical evaluation of inhibition performance of purine corrosion inhibitors
Youguo Yan, Xiao Wang, Yang Zhang, Pan Wang & Jun Zhang
Pages: 1034-1041
Published online: 11 Jun 2013
AbstractforTheoretical evaluation of inhibition performance of purine corrosion inhibitors | Full Text | References | PDF (319.6 KB)
  • 258 Views
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Article
Fluorescent probe solubilised in cetyltrimethylammonium bromide micelles by molecular dynamics simulation
Fengfeng Gao, Hui Yan & Shiling Yuan
Pages: 1042-1051
Published online: 11 Jun 2013
AbstractforFluorescent probe solubilised in cetyltrimethylammonium bromide micelles by molecular dynamics simulation | Full Text | References | PDF (742.1 KB)
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Article
Molecular structure, vibrational spectra and first-order hyperpolarisability analysis of 2-amino-6-nitrobenzothiazole by DFT method
S. Sebastian, S. Sylvestre, K. Oudayakumar, T. Jayavarthanan, B. Karthikeyan & N. Sundaraganesan
Pages: 1052-1064
Published online: 11 Jun 2013
AbstractforMolecular structure, vibrational spectra and first-order hyperpolarisability analysis of 2-amino-6-nitrobenzothiazole by DFT method | Full Text | References | PDF (293 KB)
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Article
Theoretical and NMR investigations on the conformations of ( − )-meptazinol hydrochloride in solution
Wei Li, Li-li Xu, Qiong Xie, Yan Chen, Mei-yan Lu, Bo Chao, Xing-hai Wang, Yun Tang, Zhui-bai Qiu, Wei Fu & Choiwan Lau
Pages: 1065-1069
Published online: 14 Jun 2013
AbstractforTheoretical and NMR investigations on the conformations of ( − )-meptazinol hydrochloride in solution | Full Text | References | PDF (187.6 KB) | Supplemental
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Article
Study of thermodynamic properties of imidazolium-based ionic liquids and investigation of the alkyl chain length effect by molecular dynamics simulation
Saeid Yeganegi, Vahid Sokhanvaran & Azim Soltanabadi
Pages: 1070-1078
Published online: 14 Jun 2013
AbstractforStudy of thermodynamic properties of imidazolium-based ionic liquids and investigation of the alkyl chain length effect by molecular dynamics simulation | Full Text | References | PDF (324.1 KB) | Supplemental
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Article
Structure and interactions in benzamide molecular crystals
Philipp Ectors, Dominique Ectors & Dirk Zahn
Pages: 1079-1083
Published online: 11 Jun 2013
AbstractforStructure and interactions in benzamide molecular crystals | Full Text | References | PDF (195.7 KB)
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Article
Transient tertiary structures in tau, an intrinsically disordered protein
Anna Battisti, Gabriele Ciasca & Alexander Tenenbaum
Pages: 1084-1092
Published online: 11 Jun 2013
AbstractforTransient tertiary structures in tau, an intrinsically disordered protein | Full Text | References | PDF (617.6 KB)
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Article
Benzene adsorption at the aqueous (0 1 1) α-quartz interface: is surface flexibility important?
Louise B. Wright, Colin L. Freeman & Tiffany R. Walsh
Pages: 1093-1102
Published online: 08 Jul 2013
AbstractforBenzene adsorption at the aqueous (0 1 1) α-quartz interface: is surface flexibility important? | Full Text | References | PDF (482.5 KB)
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Article
Molecular-level simulations of chemical reaction equilibrium and diffusion in slit and cylindrical nanopores: model dimerisation reactions
Martin Lísal, Milan Předota & John K. Brennan
Pages: 1103-1120
Published online: 29 Jul 2013
AbstractforMolecular-level simulations of chemical reaction equilibrium and diffusion in slit and cylindrical nanopores: model dimerisation reactions | Full Text | References | PDF (952.1 KB)
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Erratum

Correction
Erratum
Page: 1121
Published online: 17 Jul 2013
CitationforErratum | Full Text | PDF (55.3 KB)
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