Molecular Simulation, Volume 32, Issue 6 (2006)

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Molecular Simulation, Volume 32, Issue 6 (2006)

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Original Articles

Article
Mixing of nanofluids: molecular dynamics simulations and modelling
J. S. Hansen & A. Lemarchand
Pages: 419-426
Published online: 31 Jan 2007
AbstractforMixing of nanofluids: molecular dynamics simulations and modelling | Full Text | References | PDF (481.7 KB)
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Article
A combined steepest descent and genetic algorithm (SD/GA) approach for the optimization of solvation parameters
Ting Liu, Lei Ye, Huajun Chen, Jingyuan Li, Zhaohui Wu & Ruhong Zhou
Pages: 427-435
Published online: 31 Jan 2007
AbstractforA combined steepest descent and genetic algorithm (SD/GA) approach for the optimization of solvation parameters | Full Text | References | PDF (189.7 KB)
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Article
New version of Monte Carlo expanded ensemble method for precise calculations of free energy difference
S. V. Burov, P. N. Vorontsov-Velyaminov & E. M. Piotrovskaya
Pages: 437-442
Published online: 31 Jan 2007
AbstractforNew version of Monte Carlo expanded ensemble method for precise calculations of free energy difference | Full Text | References | PDF (106 KB)
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Article
A molecular dynamics study on intermediate structures during transition from amorphous to crystalline state
F.A. Celik, S. Ozgen & A.K. Yildiz
Pages: 443-449
Published online: 31 Jan 2007
AbstractforA molecular dynamics study on intermediate structures during transition from amorphous to crystalline state | Full Text | References | PDF (504.5 KB)
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Article
Computer simulations of extractant primary amine N1923 and N1923 hydrochloride salt at water/chloroform interface
J.-X. Guo, S.-X. Sun, S.-L. Yuan, X.-K. Ran & G. Y. Xu
Pages: 451-455
Published online: 31 Jan 2007
AbstractforComputer simulations of extractant primary amine N1923 and N1923 hydrochloride salt at water/chloroform interface | Full Text | References | PDF (370.8 KB)
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Article
Thieno[3,4-f]isothianaphthene and its N-substitutes: a theoretical insight
W. Shen, M. LI, H. Huang, Y. Li & S. Wang
Pages: 457-464
Published online: 31 Jan 2007
AbstractforThieno[3,4-f]isothianaphthene and its N-substitutes: a theoretical insight | Full Text | References | PDF (1.2 MB)
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Article
Pressure and thermal effects on elastic properties of single crystal from Monte-Carlo simulation
Z.-B. Wu & Q.-J. Xing
Pages: 465-470
Published online: 31 Jan 2007
AbstractforPressure and thermal effects on elastic properties of single crystal from Monte-Carlo simulation | Full Text | References | PDF (210.7 KB)
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Article
DRF90: a polarizable force field
M. Swart & P.Th. van Duijnen
Pages: 471-484
Published online: 31 Jan 2007
AbstractforDRF90: a polarizable force field | Full Text | References | PDF (343.3 KB)
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