Molecular Simulation, Volume 32, Issue 8 (2006)

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Molecular Simulation, Volume 32, Issue 8 (2006)

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Original Articles

Article
Implementation of a Z-matrix approach within the SIESTA periodic boundary conditions code and its application to surface adsorption
R. C. Hoft, J. D. Gale & M. J. Ford
Pages: 595-600
Published online: 31 Jan 2007
AbstractforImplementation of a Z-matrix approach within the SIESTA periodic boundary conditions code and its application to surface adsorption | Full Text | References | PDF (129.6 KB)
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Article
Molecular dynamics simulation of reorientation of polyethylene chains under a high magnetic field
M. S. Al-Haik & M. Y. Hussaini
Pages: 601-608
Published online: 31 Jan 2007
AbstractforMolecular dynamics simulation of reorientation of polyethylene chains under a high magnetic field | Full Text | References | PDF (395.5 KB)
  • 167 Views
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Article
Monte-Carlo simulations of strongly interacting dipolar fluids between two conducting walls
Sabine H. L. Klapp
Pages: 609-621
Published online: 31 Jan 2007
AbstractforMonte-Carlo simulations of strongly interacting dipolar fluids between two conducting walls | Full Text | References | PDF (265.2 KB)
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Article
Quantum mechanical study of the inclusion process of adamantanol isomers by l-tryptophan-modified-β-cyclodextrin
E. A. Castro, D. A. J. Barbiric, C. S. Nascimento, W. B. De Almeida, H. F. Dos Santos & E. Coscarello
Pages: 623-631
Published online: 31 Jan 2007
AbstractforQuantum mechanical study of the inclusion process of adamantanol isomers by l-tryptophan-modified-β-cyclodextrin | Full Text | References | PDF (346.6 KB)
  • 63 Views
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Article
Molecular simulation of self-assembly of hydrophilic functionalized aromatics in aqueous solutions
S. Mohanty
Pages: 633-642
Published online: 31 Jan 2007
AbstractforMolecular simulation of self-assembly of hydrophilic functionalized aromatics in aqueous solutions | Full Text | References | PDF (1,021.2 KB)
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Article
LysinebasedTrypsinActSite(LysTAS): A configurational tool of the TINKER software to evaluate Lysine based branched cyclic peptides as potential chymotrypsin-mimetics
V. A. Tatsis, A. Stavrakoudis & I. N. Demetropoulos
Pages: 643-644
Published online: 31 Jan 2007
CitationforLysinebasedTrypsinActSite(LysTAS): A configurational tool of the TINKER software to evaluate Lysine based branched cyclic peptides as potential chymotrypsin-mimetics | Full Text | References | PDF (74.4 KB)
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Article
Molecular dynamics study of the thermal conductivity of nanoscale argon films
Q.-X. Liu, P.-X. Jiang & H. Xiang
Pages: 645-649
Published online: 31 Jan 2007
AbstractforMolecular dynamics study of the thermal conductivity of nanoscale argon films | Full Text | References | PDF (125.1 KB)
  • 133 Views
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Article
Modeling the effects of particles, interstitials, vacancies and tip geometry on indentation-induced plasticity
S. Mukherjee, T. Khraishi & Y.-L. Shen
Pages: 651-656
Published online: 31 Jan 2007
AbstractforModeling the effects of particles, interstitials, vacancies and tip geometry on indentation-induced plasticity | Full Text | References | PDF (611.5 KB)
  • 102 Views
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Article
Simulating the vapour–liquid equilibria of 1,4-dioxane
A. O. Yazaydin & R. W. Thompson
Pages: 657-662
Published online: 31 Jan 2007
AbstractforSimulating the vapour–liquid equilibria of 1,4-dioxane | Full Text | References | PDF (103.1 KB)
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Article
Fully exohydrogenated Si60 fullerene cage
L. Wang, D. Li & D. Yang
Pages: 663-666
Published online: 31 Jan 2007
AbstractforFully exohydrogenated Si60 fullerene cage | Full Text | References | PDF (375.3 KB)
  • 69 Views
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Article
Differentiation of adenine non-planarity in valence molecular orbitals
M. T. Downton & F. Wang
Pages: 667-673
Published online: 31 Jan 2007
AbstractforDifferentiation of adenine non-planarity in valence molecular orbitals | Full Text | References | PDF (454.2 KB)
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