Molecular Simulation, Volume 34, Issue 6 (2008)

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Molecular Simulation, Volume 34, Issue 6 (2008)

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Original Articles

Article
Global optimisation by replica exchange with scaled hybrid Hamiltonians
Weixin Xu, Ye Yang, Yuguang Mu & Lars Nordenskiöld
Pages: 575-590
Published online: 22 Aug 2008
AbstractforGlobal optimisation by replica exchange with scaled hybrid Hamiltonians | Full Text | References | PDF (1.1 MB)
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Article
Interaction among the twelve-residue segment of antifreeze protein type I, or its mutants, water and a hexagonal ice crystal
Takashi Nobekawa & Yoshimichi Hagiwara
Pages: 591-610
Published online: 22 Aug 2008
AbstractforInteraction among the twelve-residue segment of antifreeze protein type I, or its mutants, water and a hexagonal ice crystal | Full Text | References | PDF (2.2 MB)
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Article
The adsorption of poly (vinyl alcohol) on the hydroxylated β-cristobalite
Dan Mu, Xu-Ri Huang & Chia-Chung Sun
Pages: 611-618
Published online: 22 Aug 2008
AbstractforThe adsorption of poly (vinyl alcohol) on the hydroxylated β-cristobalite | Full Text | References | PDF (1.7 MB)
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Article
Molecular structure and vibrational spectra of 4-nitrobenzylchloride by ab initio Hartree–Fock and density functional methods
N. Sundaraganesan, H. Umamaheswari, C. Meganathan & S. Sebastian
Pages: 619-630
Published online: 22 Aug 2008
AbstractforMolecular structure and vibrational spectra of 4-nitrobenzylchloride by ab initio Hartree–Fock and density functional methods | Full Text | References | PDF (341.5 KB)
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Article
Quantum chemical study on influence of substituents and solvents in reaction complexing ethylene with nickel dithiolene
Qing-Zhen Han, Yue-Hong Zhao & Hao Wen
Pages: 631-636
Published online: 22 Aug 2008
AbstractforQuantum chemical study on influence of substituents and solvents in reaction complexing ethylene with nickel dithiolene | Full Text | References | PDF (158.7 KB)
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Article
The electronic properties of poly(p-phenylenevinylene) derivatives and their monomers and oligomers
Wei Lei, Wei Shen, & Ming Li
Pages: 637-643
Published online: 22 Aug 2008
AbstractforThe electronic properties of poly(p-phenylenevinylene) derivatives and their monomers and oligomers | Full Text | References | PDF (182.1 KB)
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Article
Molecular dynamics simulation of film size and vacancy defect effects on the thermal conductivities of argon thin films
Qi-Xin Liu, Pei-Xue Jiang & Heng Xiang
Pages: 645-650
Published online: 22 Aug 2008
AbstractforMolecular dynamics simulation of film size and vacancy defect effects on the thermal conductivities of argon thin films | Full Text | References | PDF (279.7 KB)
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