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Volume 30, Issue 11-12

Molecular Simulation

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Molecular Simulation, Volume 30, Issue 11-12 (2004)

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Molecular Simulation, Volume 30, Issue 11-12 (2004)

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Editorials

Editorial

Guest Editorial

Keith E. Gubbins & Roland J.-M. Pellenq

Page: 697

Published online: 26 Oct 2010

CitationforGuest Editorial | PDF (31.9 KB)

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Original Articles

Article

Multi-scale Molecular Modeling of Chemical Reactivity

Erik E. Santiso & Keith E. Gubbins

Pages: 699-748

Published online: 26 Oct 2010

AbstractforMulti-scale Molecular Modeling of Chemical Reactivity | PDF (1.3 MB)

321 Views
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Article

Reactivity of an Excess Electron with Monovalent Cations in Bulk Water by Mixed Quantum Classical Molecular Dynamics Simulations

Riccardo Spezia, Cédric Nicolas, François-Xavier Coudert, Pierre Archirel, Rodolphe Vuilleumier & Anne Boutin

Pages: 749-754

Published online: 26 Oct 2010

AbstractforReactivity of an Excess Electron with Monovalent Cations in Bulk Water by Mixed Quantum Classical Molecular Dynamics Simulations | PDF (113.2 KB)

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Article

Modeling of Proton Transfer in Polymer Electrolyte Membranes on Different Time and Length Scales

P. Commer, C. Hartnig, D. Seeliger & E. Spohr

Pages: 755-763

Published online: 26 Oct 2010

AbstractforModeling of Proton Transfer in Polymer Electrolyte Membranes on Different Time and Length Scales | PDF (237.2 KB)

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Article

First Principles Modeling of Dissociative Adsorption at Crystal Surfaces: Hydrogen on Pt(111)

J. Ludwig & D.G. Vlachos

Pages: 765-771

Published online: 26 Oct 2010

AbstractforFirst Principles Modeling of Dissociative Adsorption at Crystal Surfaces: Hydrogen on Pt(111) | PDF (153.1 KB)

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Article

Fluctuation-induced and Nonequilibrium-induced Bifurcations in a Thermochemical System

A. Lemarchand & B. Nowakowski

Pages: 773-780

Published online: 26 Oct 2010

AbstractforFluctuation-induced and Nonequilibrium-induced Bifurcations in a Thermochemical System | PDF (127.4 KB)

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Article

Chain versus Ring Structures of Selenium Confined in AlPO₄-5 Zeolite

Christophe Bichara & Roland J.-M. Pellenq

Pages: 781-786

Published online: 26 Oct 2010

AbstractforChain versus Ring Structures of Selenium Confined in AlPO₄-5 Zeolite | PDF (207 KB)

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Article

Blue Moon Approach to Rare Events

Giovanni Ciccotti & Mauro Ferrario

Pages: 787-793

Published online: 26 Oct 2010

AbstractforBlue Moon Approach to Rare Events | PDF (135.8 KB)

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Article

Activation Energies from Transition Path Sampling Simulations

Christoph Dellago & Peter G. Bolhuis

Pages: 795-799

Published online: 26 Oct 2010

AbstractforActivation Energies from Transition Path Sampling Simulations | PDF (100.3 KB)

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Article

Force Field Modelling of Conformational Energies

Thomas D. Rasmussen & Frank Jensen

Pages: 801-806

Published online: 26 Oct 2010

AbstractforForce Field Modelling of Conformational Energies | PDF (103 KB)

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Article

Effective Binding Force Calculation in Dimeric Proteins

Luca Maragliano, Mauro Ferrario & Giovanni Ciccotti

Pages: 807-816

Published online: 26 Oct 2010

AbstractforEffective Binding Force Calculation in Dimeric Proteins | PDF (578.2 KB)

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Molecular Simulation (Vol.30, Iss.11-12, 2004)

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