Molecular Simulation, Volume 38, Issue 8-9 (2012)

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Molecular Simulation, Volume 38, Issue 8-9 (2012)

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New Developments in Molecular Simulation

Guest Editorial

Editorial
New developments in molecular simulation
Jerome Delhommelle
Pages: 605-606
Published online: 04 Jul 2012
CitationforNew developments in molecular simulation | Full Text | PDF (48.9 KB)
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Original Articles

Article
Modelling small gold and silver nanoparticles with electronic structure methods
Christine M. Aikens
Pages: 607-614
Published online: 04 Jul 2012
AbstractforModelling small gold and silver nanoparticles with electronic structure methods | Full Text | References | PDF (135.1 KB)
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Article
Comparative chemistries of CO and NO oxidation over RuO2(110): insights from first-principles thermodynamics and kinetics
Hangyao Wang & William F. Schneider
Pages: 615-630
Published online: 04 Jul 2012
AbstractforComparative chemistries of CO and NO oxidation over RuO2(110): insights from first-principles thermodynamics and kinetics | Full Text | References | PDF (606.1 KB)
  • 317 Views
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Article
Water in metal-organic frameworks: structure and diffusion of H2O in MIL-53(Cr) from quantum simulations
Francesco Paesani
Pages: 631-641
Published online: 04 Jul 2012
AbstractforWater in metal-organic frameworks: structure and diffusion of H2O in MIL-53(Cr) from quantum simulations | Full Text | References | PDF (512.4 KB)
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Article
Molecular simulations of thermal transport across interfaces: solid–vapour and solid–solid
Sohail Murad & Ishwar K. Puri
Pages: 642-652
Published online: 04 Jul 2012
AbstractforMolecular simulations of thermal transport across interfaces: solid–vapour and solid–solid | Full Text | References | PDF (554.6 KB)
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Article
Wang–Landau configurational bias Monte Carlo simulations: vapour–liquid equilibria of alkenes
K. Ndumbe Ngale, C. Desgranges & J. Delhommelle
Pages: 653-658
Published online: 04 Jul 2012
AbstractforWang–Landau configurational bias Monte Carlo simulations: vapour–liquid equilibria of alkenes | Full Text | References | PDF (114.8 KB)
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Article
Inherent structure analysis of defect thermodynamics and melting in silicon
Alex M. Nieves, Claire Y. Chuang & Talid Sinno
Pages: 659-670
Published online: 04 Jul 2012
AbstractforInherent structure analysis of defect thermodynamics and melting in silicon | Full Text | References | PDF (384.8 KB)
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Article
Coarse-grained molecular models of water: a review
Kevin R. Hadley & Clare McCabe
Pages: 671-681
Published online: 04 Jul 2012
AbstractforCoarse-grained molecular models of water: a review | Full Text | References | PDF (214.4 KB)
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Article
Computer simulations of helix folding in homo- and heteropeptides
Gouri S. Jas & Krzysztof Kuczera
Pages: 682-694
Published online: 04 Jul 2012
AbstractforComputer simulations of helix folding in homo- and heteropeptides | Full Text | References | PDF (629.9 KB)
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Article
Bioinspired design of functionalised graphene
Zhao Qin & Markus Buehler
Pages: 695-703
Published online: 04 Jul 2012
AbstractforBioinspired design of functionalised graphene | Full Text | References | PDF (422.2 KB)
  • 344 Views
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Article
Molecular modelling of cation–π interactions
Guillaume Lamoureux & Esam A. Orabi
Pages: 704-722
Published online: 04 Jul 2012
AbstractforMolecular modelling of cation–π interactions | Full Text | References | PDF (415.1 KB)
  • 529 Views
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Article
Responsive polymer conformation and resulting permeability of clay–polymer nanocomposites
Sungho Kim, Angelica M. Palomino & Coray M. Colina
Pages: 723-734
Published online: 04 Jul 2012
AbstractforResponsive polymer conformation and resulting permeability of clay–polymer nanocomposites | Full Text | References | PDF (508.3 KB)
  • 330 Views
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Article
Modelling complex liquid crystal mixtures: from polymer dispersed mesophase to nematic nanocolloids
Ezequiel R. Soule & Alejandro D. Rey
Pages: 735-750
Published online: 04 Jul 2012
AbstractforModelling complex liquid crystal mixtures: from polymer dispersed mesophase to nematic nanocolloids | Full Text | References | PDF (401.4 KB)
  • 440 Views
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Article
Integrating PRISM theory and Monte Carlo simulation to study polymer-functionalised particles and polymer nanocomposites
Arthi Jayaraman & Nitish Nair
Pages: 751-761
Published online: 04 Jul 2012
AbstractforIntegrating PRISM theory and Monte Carlo simulation to study polymer-functionalised particles and polymer nanocomposites | Full Text | References | PDF (248.6 KB)
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Article
Atomistic simulations of vinyl polymers
Armand Soldera
Pages: 762-771
Published online: 04 Jul 2012
AbstractforAtomistic simulations of vinyl polymers | Full Text | References | PDF (337.8 KB)
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