Molecular Simulation, Volume 31, Issue 14-15 (2005)

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Molecular Simulation, Volume 31, Issue 14-15 (2005)

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Original Articles

Article
Molecular dynamics simulations of valveless pumping in a closed microfluidic tube-system
J.S. Hansen, J.T. Ottesen & A. Lemarchand
Pages: 963-969
Published online: 31 Jan 2007
AbstractforMolecular dynamics simulations of valveless pumping in a closed microfluidic tube-system | Full Text | References | PDF (795.8 KB)
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Article
Effect of surface roughness on slip flows in hydrophobic and hydrophilic microchannels by molecular dynamics simulation
S. C. Yang & L. B. Fang
Pages: 971-977
Published online: 31 Jan 2007
AbstractforEffect of surface roughness on slip flows in hydrophobic and hydrophilic microchannels by molecular dynamics simulation | Full Text | References | PDF (307.5 KB)
  • 571 Views
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Article
The investigation of hydrocarbon cracking reaction energetics with composite energy methods
X. Zheng & P. Blowers
Pages: 979-986
Published online: 31 Jan 2007
AbstractforThe investigation of hydrocarbon cracking reaction energetics with composite energy methods | Full Text | References | PDF (134.8 KB)
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Article
A molecular dynamics simulation of the structure and properties of a self assembled monolayer formed from an amphiphilic polymer on a water surface
D. Leith & D. A. Morton-Blake
Pages: 987-997
Published online: 31 Jan 2007
AbstractforA molecular dynamics simulation of the structure and properties of a self assembled monolayer formed from an amphiphilic polymer on a water surface | Full Text | References | PDF (1.3 MB)
  • 71 Views
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Article
Influence of network topology on mechanical properties of network polymers
D.V. Pleshakov
Pages: 999-1003
Published online: 31 Jan 2007
AbstractforInfluence of network topology on mechanical properties of network polymers | Full Text | References | PDF (80.8 KB)
  • 251 Views
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Article
Standards for molecular dynamics modelling and simulation of relaxation
A. Y. Kuksin, I. V. Morozov, G. E. Norman, V. V. Stegailov & I. A. Valuev
Pages: 1005-1017
Published online: 31 Jan 2007
AbstractforStandards for molecular dynamics modelling and simulation of relaxation | Full Text | References | PDF (1.1 MB)
  • 291 Views
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Article
Temperature dependence of the generalized frequency distribution of water molecules: comparison of experiments and molecular dynamics simulations
Y. Lisichkin, L. Saharova, J. Marti & A. Novikov
Pages: 1019-1025
Published online: 31 Jan 2007
AbstractforTemperature dependence of the generalized frequency distribution of water molecules: comparison of experiments and molecular dynamics simulations | Full Text | References | PDF (324.3 KB)
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Article
Mesoscopic simulation study on the efficiency of surfactants adsorbed at the liquid/liquid interface
Y. Li, X. J. He, X. L. Cao, Y. H. Shao, Z. Q. Li & F. L. Dong
Pages: 1027-1033
Published online: 31 Jan 2007
AbstractforMesoscopic simulation study on the efficiency of surfactants adsorbed at the liquid/liquid interface | Full Text | References | PDF (447.9 KB)
  • 227 Views
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Miscellany

Vapor–liquid equilibria and thermophysical behavior of the SPC-HW model for heavy water
A. A. ChIalvo & J. Horita
Pages: 1035-1042
Published online: 31 Jan 2007
AbstractforVapor–liquid equilibria and thermophysical behavior of the SPC-HW model for heavy water | Full Text | References | PDF (377 KB)
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Original Articles

Article
Atomistic simulation of dislocation interactions in a model crystal subjected to shear
M. Popova, Y.-L. Shen & T.A. Khraishi
Pages: 1043-1049
Published online: 31 Jan 2007
AbstractforAtomistic simulation of dislocation interactions in a model crystal subjected to shear | Full Text | References | PDF (3.2 MB)
  • 69 Views
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Article
Studies on binding free energies and the binding mode by docking and MM-PBSA in gp41-ligand complex
J. J. TAN, R. KONG, W. Z. CHEN & C. X. WANG
Pages: 1051-1056
Published online: 31 Jan 2007
AbstractforStudies on binding free energies and the binding mode by docking and MM-PBSA in gp41-ligand complex | Full Text | References | PDF (207.4 KB)
  • 90 Views
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Article
Molecular dynamics simulation of shell-symmetric Pd nanoclusters
Y. Pan, S. Huang, Z. Liu & W. Wang
Pages: 1057-1061
Published online: 31 Jan 2007
AbstractforMolecular dynamics simulation of shell-symmetric Pd nanoclusters | Full Text | References | PDF (144.9 KB)
  • 56 Views
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Article
On a seven-dimensional representation of RNA secondary structures
B. Liao, T. Wang & K. Ding
Pages: 1063-1071
Published online: 31 Jan 2007
AbstractforOn a seven-dimensional representation of RNA secondary structures | Full Text | References | PDF (204.8 KB)
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Editorials

Editorial
Guest editorial
T. E. Simos & G. Psihoyios
Page: 1073
Published online: 31 Jan 2007
CitationforGuest editorial | Full Text | PDF (28.8 KB)
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Original Articles

Article
Structural and spectroscopic study of 3,6-dibutanoic-1,2,4,5-tetroxane
J. M. Romero, M. I. Profeta, N. L. Jorge, M. E. Gómez-Vara, E. A. Castro & A. H. Jubert
Pages: 1075-1081
Published online: 31 Jan 2007
AbstractforStructural and spectroscopic study of 3,6-dibutanoic-1,2,4,5-tetroxane | Full Text | References | PDF (125.5 KB)
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Article
Molecular simulations as a tool for selection of kinetic hydrate inhibitors
B. Kvamme, T. Kuznetsova & K. Aasoldsen
Pages: 1083-1094
Published online: 31 Jan 2007
AbstractforMolecular simulations as a tool for selection of kinetic hydrate inhibitors | Full Text | References | PDF (2.4 MB)
  • 174 Views
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Article
A P-stable exponentially-fitted method for the numerical integration of the Schrödinger equation
T. E. Simos
Pages: 1095-1100
Published online: 31 Jan 2007
AbstractforA P-stable exponentially-fitted method for the numerical integration of the Schrödinger equation | Full Text | References | PDF (180.1 KB)
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Article
Hydrogen sites occupation in α-LaNi4Al hydride
R. J. Zhang, Y. M. Wang, M. Q. Lu, D. M. Chen & K. Yang
Pages: 1101-1106
Published online: 31 Jan 2007
AbstractforHydrogen sites occupation in α-LaNi4Al hydride | Full Text | References | PDF (230.2 KB)
  • 48 Views
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Errata

Correction
Erratum
Page: 1107
Published online: 31 Jan 2007
CitationforErratum | Full Text | PDF (21.1 KB)
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