Molecular Simulation, Volume 32, Issue 15 (2006)

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Molecular Simulation, Volume 32, Issue 15 (2006)

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Editorials

Editorial
Guest editorial
Ian Snook & Ricardo L. Mancera
Page: 1205
Published online: 04 Mar 2011
CitationforGuest editorial | Full Text | PDF (27 KB)
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Original Articles

Article
XPS and ab initio calculation of surface states of sulfide minerals: pyrite, chalcopyrite and molybdenite
G. U. Von Oertzen, S. L. Harmer & W. M. Skinner
Pages: 1207-1212
Published online: 04 Mar 2011
AbstractforXPS and ab initio calculation of surface states of sulfide minerals: pyrite, chalcopyrite and molybdenite | Full Text | References | PDF (515.4 KB)
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Article
Structural and electronic properties of diazonium functionalized (4, 4) single walled carbon nanotube: an ab initio study
A. J. Du & S. C. Smith
Pages: 1213-1217
Published online: 04 Mar 2011
AbstractforStructural and electronic properties of diazonium functionalized (4, 4) single walled carbon nanotube: an ab initio study | Full Text | References | PDF (938.3 KB)
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Article
Adsorption and dimerisation of thiol molecules on Au(111) using a Z-matrix approach in density functional theory
M. J. Ford, R. C. Hoft & J. D. Gale
Pages: 1219-1225
Published online: 04 Mar 2011
AbstractforAdsorption and dimerisation of thiol molecules on Au(111) using a Z-matrix approach in density functional theory | Full Text | References | PDF (168.6 KB)
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Article
Monte Carlo simulation of damascene electroplating: effects of additives
Y. Kaneko, Y. Hiwatari, K. Ohara & F. Asa
Pages: 1227-1232
Published online: 04 Mar 2011
AbstractforMonte Carlo simulation of damascene electroplating: effects of additives | Full Text | References | PDF (2.4 MB)
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Article
The anticancer drug bleomycin investigated by density functional theory
A. Karawajczyk & F. Buda
Pages: 1233-1239
Published online: 04 Mar 2011
AbstractforThe anticancer drug bleomycin investigated by density functional theory | Full Text | References | PDF (264.7 KB)
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Article
Towards the engineering of enantioselective properties of supported platinum catalysts
A. Vargas & A. Baiker
Pages: 1241-1247
Published online: 04 Mar 2011
AbstractforTowards the engineering of enantioselective properties of supported platinum catalysts | Full Text | References | PDF (524.5 KB)
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Article
A point-charge model for electrostatic potentials based on a local projection of multipole moments
A. T. B. Gilbert & P. M.W. Gill
Pages: 1249-1253
Published online: 04 Mar 2011
AbstractforA point-charge model for electrostatic potentials based on a local projection of multipole moments | Full Text | References | PDF (201.2 KB)
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Article
Exploring the effects of different immersion environments on the growth of gold nanostructures
G. Grochola, I. Snook, D. Chui & S. P. Russo
Pages: 1255-1260
Published online: 04 Mar 2011
AbstractforExploring the effects of different immersion environments on the growth of gold nanostructures | Full Text | References | PDF (859.1 KB)
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Article
Intramolecular proton transfer in adenine imino tautomers
S. Saha, F. Wang & M. J. Brunger
Pages: 1261-1270
Published online: 04 Mar 2011
AbstractforIntramolecular proton transfer in adenine imino tautomers | Full Text | References | PDF (611.8 KB)
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Article
The importance of rare events in thin film deposition: a molecular dynamics study of tetrahedral amorphous carbon
N. A. Marks, M. F. Cover & C. Kocer
Pages: 1271-1277
Published online: 04 Mar 2011
AbstractforThe importance of rare events in thin film deposition: a molecular dynamics study of tetrahedral amorphous carbon | Full Text | References | PDF (2 MB)
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Article
Molecular dynamics study of methane in water: diffusion and structure
J. Zhang, S. Piana, R. Freij-Ayoub, M. Rivero & S. K. Choi
Pages: 1279-1286
Published online: 04 Mar 2011
AbstractforMolecular dynamics study of methane in water: diffusion and structure | Full Text | References | PDF (887.4 KB)
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