Molecular Simulation, Volume 37, Issue 13 (2011)

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Molecular Simulation, Volume 37, Issue 13 (2011)

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Original Articles

Article
Molecular simulation of swelling and structure for Na-Wyoming montmorillonite in supercritical CO2
Nannan Yang & Xiaoning Yang
Pages: 1063-1070
Published online: 05 Jul 2011
AbstractforMolecular simulation of swelling and structure for Na-Wyoming montmorillonite in supercritical CO2 | Full Text | References | PDF (336 KB)
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Article
Stabilities and properties of ozone–sulphuryl fluoride (O3–SO2F2) complexes:a computational study
Mohammad Solimannejad
Pages: 1071-1076
Published online: 06 Sep 2011
AbstractforStabilities and properties of ozone–sulphuryl fluoride (O3–SO2F2) complexes:a computational study | Full Text | References | PDF (182.1 KB)
  • 92 Views
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Article
The passage of an ion through a synthetic ion channel
D. A. Morton-Blake, Björn Jenkins & Iwan Blake
Pages: 1077-1084
Published online: 11 Aug 2011
AbstractforThe passage of an ion through a synthetic ion channel | Full Text | References | PDF (614 KB)
  • 118 Views
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Article
Indigo stability: an ab initio study
Hugo Solís Correa, Elba Ortiz, Víctor Hugo Uc, Icela D. Barceló Quintal & José Luis Hernández Avila
Pages: 1085-1090
Published online: 12 Aug 2011
AbstractforIndigo stability: an ab initio study | Full Text | References | PDF (406.2 KB)
  • 339 Views
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Article
Solute effects on supercritical fluid
Takahiro Yamamoto & Mitsuhiro Matsumoto
Pages: 1091-1096
Published online: 12 Aug 2011
AbstractforSolute effects on supercritical fluid | Full Text | References | PDF (197.8 KB)
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Article
The dynamic behaviours of protein BMP-2 on hydroxyapatite nanoparticles
Xiu-Li Dong, Wang Qi, Wu Tao, Li-Ying Ma & Cai-Xia Fu
Pages: 1097-1104
Published online: 12 Aug 2011
AbstractforThe dynamic behaviours of protein BMP-2 on hydroxyapatite nanoparticles | Full Text | References | PDF (497.7 KB)
  • 247 Views
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Article
Theoretical studies on heats of formation of chlorinated and fluorinated benzene derivatives
Yunfei Liu, Yafei He, Haixiang Gao & Shicong Hou
Pages: 1105-1112
Published online: 12 Aug 2011
AbstractforTheoretical studies on heats of formation of chlorinated and fluorinated benzene derivatives | Full Text | References | PDF (125.5 KB)
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Article
Computational study of dynamic motions and possibility of crossing between surfaces in 3-hydroxy-5-(1H-pyrrol-2-yl)-2H-pyrrol-2-one
Hossein Tavakol
Pages: 1113-1121
Published online: 15 Aug 2011
AbstractforComputational study of dynamic motions and possibility of crossing between surfaces in 3-hydroxy-5-(1H-pyrrol-2-yl)-2H-pyrrol-2-one | Full Text | References | PDF (138.4 KB)
  • 74 Views
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Article
Quantitative structure–cytotoxicity relationships (QSCR) for semi-synthetic Taxoteres against cancer cell lines
Ponnurengam Malliappan Sivakumar, Naga Vignesh, M. Senthilkumaran & Mukesh Doble
Pages: 1122-1130
Published online: 15 Aug 2011
AbstractforQuantitative structure–cytotoxicity relationships (QSCR) for semi-synthetic Taxoteres against cancer cell lines | Full Text | References | PDF (172 KB)
  • 113 Views
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Article
Molecular simulation of CO2, N2 and CH4 adsorption and separation in ZIF-78 and ZIF-79
Bo Li, Shihao Wei & Liang Chen
Pages: 1131-1142
Published online: 15 Aug 2011
AbstractforMolecular simulation of CO2, N2 and CH4 adsorption and separation in ZIF-78 and ZIF-79 | Full Text | References | PDF (920.3 KB)
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