Molecular Simulation, Volume 40, Issue 1-3 (2014)

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Molecular Simulation, Volume 40, Issue 1-3 (2014)

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A Festschrift for Professor A. H. Fuchs

Guest Editorial

A festschrift for Professor A. H. Fuchs
Jerome Delhommelle
Pages: 1-2
Published online: 24 Dec 2013
CitationforA festschrift for Professor A. H. Fuchs | Full Text | PDF (144.9 KB)
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Free Access

Foreword

Foreword
Alain H. Fuchs
Pages: 3-5
Published online: 24 Dec 2013
First Page PreviewforForeword | Full Text | References | PDF (152.3 KB)
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Articles

Article
Molecular simulation of zeolite flexibility
Marie Jeffroy, Carlos Nieto-Draghi & Anne Boutin
Pages: 6-15
Published online: 24 Dec 2013
AbstractforMolecular simulation of zeolite flexibility | Full Text | References | PDF (219.2 KB) | Supplemental
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Article
Adsorption in complex porous networks with geometrical and chemical heterogeneity
Quang-Tri Doan, Grégory Lefèvre, Olivier Hurisse & François-Xavier Coudert
Pages: 16-24
Published online: 24 Dec 2013
AbstractforAdsorption in complex porous networks with geometrical and chemical heterogeneity | Full Text | References | PDF (492.8 KB) | Supplemental
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Article
Exploring the interplay between ligand and topology in zeolitic imidazolate frameworks with computational chemistry
Caroline Mellot-Draznieks & Boutheïna Kerkeni
Pages: 25-32
Published online: 24 Dec 2013
AbstractforExploring the interplay between ligand and topology in zeolitic imidazolate frameworks with computational chemistry | Full Text | References | PDF (2 MB)
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Article
Multiple adsorption of CO on Na-exchanged Y faujasite: a DFT investigation
Zalfa Nour & Dorothée Berthomieu
Pages: 33-44
Published online: 24 Dec 2013
AbstractforMultiple adsorption of CO on Na-exchanged Y faujasite: a DFT investigation | Full Text | References | PDF (301.8 KB)
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Article
Effect of temperature on adsorption of mixtures in porous materials
Kerstyn I. Falk, Benoit A. Coasne & Roland J.-M. Pellenq
Pages: 45-51
Published online: 24 Dec 2013
AbstractforEffect of temperature on adsorption of mixtures in porous materials | Full Text | References | PDF (245.7 KB)
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Article
Adsorption and desorption surface dynamics of gaseous adsorbate on silicate-1 by molecular dynamics simulation
Jean-Marc Simon, Jean-Pierre Bellat & J. Marcos Salazar
Pages: 52-57
Published online: 24 Dec 2013
AbstractforAdsorption and desorption surface dynamics of gaseous adsorbate on silicate-1 by molecular dynamics simulation | Full Text | References | PDF (145.3 KB)
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Article
Towards optimal packing and diffusion of fullerene molecules in the Pc-PBBA covalent organic framework
Brian T. Koo & Paulette Clancy
Pages: 58-70
Published online: 24 Dec 2013
AbstractforTowards optimal packing and diffusion of fullerene molecules in the Pc-PBBA covalent organic framework | Full Text | References | PDF (334.9 KB)
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Article
Adsorption of hydrogen in covalent organic frameworks using expanded Wang–Landau simulations
A.R.V. Koenig, C. Desgranges & J. Delhommelle
Pages: 71-79
Published online: 24 Dec 2013
AbstractforAdsorption of hydrogen in covalent organic frameworks using expanded Wang–Landau simulations | Full Text | References | PDF (387.1 KB)
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Article
Dimensionality reduction of free energy profiles of benzene in silicalite-1: calculation of diffusion coefficients using transition state theory
Panagiotis D. Kolokathis, Evangelia Pantatosaki, Christina-Anna Gatsiou, Hervé Jobic, George K. Papadopoulos & Doros N. Theodorou
Pages: 80-100
Published online: 24 Dec 2013
AbstractforDimensionality reduction of free energy profiles of benzene in silicalite-1: calculation of diffusion coefficients using transition state theory | Full Text | References | PDF (1,003.2 KB) | Supplemental
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Article
An online parameter and property database for the TraPPE force field
Becky L. Eggimann, Amara J. Sunnarborg, Hudson D. Stern, Andrew P. Bliss & J. Ilja Siepmann
Pages: 101-105
Published online: 24 Dec 2013
AbstractforAn online parameter and property database for the TraPPE force field | Full Text | References | PDF (97.8 KB)
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Article
Calculation of the surface tension of planar interfaces by molecular simulations: from Lennard-Jones fluids to binary mixtures
Patrice Malfreyt
Pages: 106-114
Published online: 24 Dec 2013
AbstractforCalculation of the surface tension of planar interfaces by molecular simulations: from Lennard-Jones fluids to binary mixtures | Full Text | References | PDF (258.2 KB)
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Article
Sensitivity of the aggregation behaviour of asphaltenes to molecular weight and structure using molecular dynamics
Philippe Ungerer, David Rigby, Benoit Leblanc & Marianna Yiannourakou
Pages: 115-122
Published online: 24 Dec 2013
AbstractforSensitivity of the aggregation behaviour of asphaltenes to molecular weight and structure using molecular dynamics | Full Text | References | PDF (337 KB)
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Article
A molecular simulation study of aqueous solutions of amines and alkanolamines: mixture properties and structural analysis
Gustavo A. Orozco, Véronique Lachet & Allan D. Mackie
Pages: 123-133
Published online: 24 Dec 2013
AbstractforA molecular simulation study of aqueous solutions of amines and alkanolamines: mixture properties and structural analysis | Full Text | References | PDF (611.5 KB)
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Article
Molecular phenomena in colloidal nanostructure synthesis
Kristen A. Fichthorn
Pages: 134-140
Published online: 24 Dec 2013
AbstractforMolecular phenomena in colloidal nanostructure synthesis | Full Text | References | PDF (253.1 KB)
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Article
Multiscale modelling of material failure using particles
Karl P. Travis & Tom Hiddleston
Pages: 141-153
Published online: 24 Dec 2013
AbstractforMultiscale modelling of material failure using particles | Full Text | References | PDF (548.2 KB)
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Article
Correlated ab initio molecular dynamics simulations of the acetone–carbon dioxide complex: implications for solubility in supercritical CO2
Aurora Muñoz-Losa, Marilia T.C. Martins-Costa, Francesca Ingrosso & Manuel F. Ruiz-López
Pages: 154-159
Published online: 24 Dec 2013
AbstractforCorrelated ab initio molecular dynamics simulations of the acetone–carbon dioxide complex: implications for solubility in supercritical CO2 | Full Text | References | PDF (271.7 KB)
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Article
Carbon–ceramic (AlN) interfaces from liquid quench ab initio molecular dynamics simulations
Nicolas Martin, René Pailler & Jean-Marc Leyssale
Pages: 160-168
Published online: 24 Dec 2013
AbstractforCarbon–ceramic (AlN) interfaces from liquid quench ab initio molecular dynamics simulations | Full Text | References | PDF (417.8 KB)
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Article
Simulations of UV–visible spectra for analytical applications: phenothiazines as a case study
Éric Brémond, Ilaria Ciofini, Frédéric Labat, Gino Ricci & Carlo Adamo
Pages: 169-175
Published online: 24 Dec 2013
AbstractforSimulations of UV–visible spectra for analytical applications: phenothiazines as a case study | Full Text | References | PDF (235.3 KB)
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Article
Modelling infrared action spectra of protonated water clusters
M. Marciante & F. Calvo
Pages: 176-184
Published online: 24 Dec 2013
AbstractforModelling infrared action spectra of protonated water clusters | Full Text | References | PDF (369.7 KB)
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Article
Using the unusual weak N…CO bond as a solvation probe
David Kozlowski, Julien Pilmé & Paul Fleurat-Lessard
Pages: 185-195
Published online: 24 Dec 2013
AbstractforUsing the unusual weak N…CO bond as a solvation probe | Full Text | References | PDF (227.7 KB) | Supplemental
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Article
Gas phase infrared spectra via the phase integration quasi-classical method
J. Beutier, M. Monteferrante, S. Bonella, R. Vuilleumier & G. Ciccotti
Pages: 196-207
Published online: 24 Dec 2013
AbstractforGas phase infrared spectra via the phase integration quasi-classical method | Full Text | References | PDF (302.5 KB)
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Article
On the relationship between dissipation and the rate of spontaneous entropy production from linear irreversible thermodynamics
Stephen R. Williams, Debra J. Searles & Denis J. Evans
Pages: 208-217
Published online: 24 Dec 2013
AbstractforOn the relationship between dissipation and the rate of spontaneous entropy production from linear irreversible thermodynamics | Full Text | References | PDF (182.7 KB)
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Article
Achieving ergodic sampling using replica-exchange free-energy calculations
Jeffrey Comer, Benoît Roux & Christophe Chipot
Pages: 218-228
Published online: 24 Dec 2013
AbstractforAchieving ergodic sampling using replica-exchange free-energy calculations | Full Text | References | PDF (419.5 KB)
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Article
Motions and mechanics: investigating conformational transitions in multi-domain proteins with coarse-grain simulations
Sophie Sacquin-Mora
Pages: 229-236
Published online: 24 Dec 2013
AbstractforMotions and mechanics: investigating conformational transitions in multi-domain proteins with coarse-grain simulations | Full Text | References | PDF (785.4 KB)
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Article
Coarse graining the dynamics of nano-confined solutes: the case of ions in clays
Antoine Carof, Virginie Marry, Mathieu Salanne, Jean-Pierre Hansen, Pierre Turq & Benjamin Rotenberg
Pages: 237-244
Published online: 24 Dec 2013
AbstractforCoarse graining the dynamics of nano-confined solutes: the case of ions in clays | Full Text | References | PDF (493.5 KB)
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Article
Anomalous lateral diffusion in lipid bilayers observed by molecular dynamics simulations with atomistic and coarse-grained force fields
Sławomir Stachura & Gerald R. Kneller
Pages: 245-250
Published online: 24 Dec 2013
AbstractforAnomalous lateral diffusion in lipid bilayers observed by molecular dynamics simulations with atomistic and coarse-grained force fields | Full Text | References | PDF (204.8 KB)
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Article
Stokes–Einstein violation and fragility in calcium aluminosilicate glass formers: a molecular dynamics study
M. Bouhadja, N. Jakse & A. Pasturel
Pages: 251-259
Published online: 24 Dec 2013
AbstractforStokes–Einstein violation and fragility in calcium aluminosilicate glass formers: a molecular dynamics study | Full Text | References | PDF (272.6 KB)
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