Molecular Simulation, Volume 38, Issue 14-15 (2012)

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Molecular Simulation, Volume 38, Issue 14-15 (2012)

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Molecular Simulation 25th Anniversary Symposium: A Festschrift for Professor N. Quirke

Editorial

Editorial
Molecular Simulation 25th Anniversary Symposium: A Festschrift for Professor N. Quirke
Keith E. Gubbins & Marc Meunier
Pages: 1169-1170
Published online: 26 Nov 2012
CitationforMolecular Simulation 25th Anniversary Symposium: A Festschrift for Professor N. Quirke | Full Text | References | PDF (60.8 KB)
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Original Articles

Article
Computer simulation as a tool for the interpretation of total scattering data from glasses and liquids
Alan K. Soper
Pages: 1171-1185
Published online: 26 Nov 2012
AbstractforComputer simulation as a tool for the interpretation of total scattering data from glasses and liquids | Full Text | References | PDF (1 MB)
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Article
Free energy landscapes of the α-d- and β-d-glucopyranose conformations in both vacuum and aqueous solution
Gérald Lelong, Marie-Louise Saboungi & John W. Brady
Pages: 1186-1197
Published online: 26 Nov 2012
AbstractforFree energy landscapes of the α-d- and β-d-glucopyranose conformations in both vacuum and aqueous solution | Full Text | References | PDF (787 KB)
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Article
Heat conduction and thermomolecular orientation in diatomic fluids: a non-equilibrium molecular dynamics study
Frank Römer & Fernando Bresme
Pages: 1198-1208
Published online: 26 Nov 2012
AbstractforHeat conduction and thermomolecular orientation in diatomic fluids: a non-equilibrium molecular dynamics study | Full Text | References | PDF (302.1 KB)
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Article
Analysis of the solvation structure of rubidium bromide under nanoconfinement
Katherine A. Phillips, Jeremy C. Palmer & Keith E. Gubbins
Pages: 1209-1220
Published online: 26 Nov 2012
AbstractforAnalysis of the solvation structure of rubidium bromide under nanoconfinement | Full Text | References | PDF (637.2 KB)
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Article
Parameter-free correlation for a composition-based prediction of the dielectric constant of amorphous organosilicate materials
Alexandra Cooper & Paulette Clancy
Pages: 1221-1233
Published online: 26 Nov 2012
AbstractforParameter-free correlation for a composition-based prediction of the dielectric constant of amorphous organosilicate materials | Full Text | References | PDF (623.3 KB)
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Article
Shear viscosity of linear alkanes through molecular simulations: quantitative tests for n-decane and n-hexadecane
Rajdeep Singh Payal, S. Balasubramanian, Indranil Rudra, Kunj Tandon, Ingo Mahlke, David Doyle & Roger Cracknell
Pages: 1234-1241
Published online: 26 Nov 2012
AbstractforShear viscosity of linear alkanes through molecular simulations: quantitative tests for n-decane and n-hexadecane | Full Text | References | PDF (822.7 KB)
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Article
Influence of the charge generation profile on the collection efficiency of nanostructured solar cells: a random walk numerical simulation study
José P. Gonzalez-Vazquez, Gonzalo Bigeriego & Juan A. Anta
Pages: 1242-1250
Published online: 26 Nov 2012
AbstractforInfluence of the charge generation profile on the collection efficiency of nanostructured solar cells: a random walk numerical simulation study | Full Text | References | PDF (269.5 KB)
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Article
On the non-equilibrium nature of the nanopore fluid
Suresh K. Bhatia & David Nicholson
Pages: 1251-1264
Published online: 26 Nov 2012
AbstractforOn the non-equilibrium nature of the nanopore fluid | Full Text | References | PDF (444 KB)
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Article
Numerical estimate for boiling points via Wang–Landau simulations
T. Aleksandrov, C. Desgranges & J. Delhommelle
Pages: 1265-1270
Published online: 26 Nov 2012
AbstractforNumerical estimate for boiling points via Wang–Landau simulations | Full Text | References | PDF (139.3 KB)
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Article
Thirty-five years of biomolecular simulation: development of methodology, force fields and software
Wilfred F. van Gunsteren & Jožica Dolenc
Pages: 1271-1281
Published online: 26 Nov 2012
AbstractforThirty-five years of biomolecular simulation: development of methodology, force fields and software | Full Text | References | PDF (536.4 KB)
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Article
Molecular simulations in generalised ensemble
Yuko Okamoto
Pages: 1282-1296
Published online: 26 Nov 2012
AbstractforMolecular simulations in generalised ensemble | Full Text | References | PDF (206.2 KB)
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Article
Prediction of the functional consequences of single amino acid substitution in human cytochrome P450
Yufang Wang, Qiang Zhou, Hao Dai, Tao Zhang & Dong-Qing Wei
Pages: 1297-1307
Published online: 26 Nov 2012
AbstractforPrediction of the functional consequences of single amino acid substitution in human cytochrome P450 | Full Text | References | PDF (270.4 KB)
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Article
Formation energies and the stability of the oxides of K
Ashis Kumar Nandy, Priya Mahadevan & D. D. Sarma
Pages: 1308-1314
Published online: 26 Nov 2012
AbstractforFormation energies and the stability of the oxides of K | Full Text | References | PDF (235.6 KB)
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Miscellany

Editorial Board
Page: ebi
Published online: 26 Nov 2012
CitationforEditorial Board | PDF (208.5 KB)
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