Molecular Simulation, Volume 35, Issue 7 (2009)

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Molecular Simulation, Volume 35, Issue 7 (2009)

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Surfaces and Interfaces

Editorials

Editorial
Guest Editorial
F. Bresme, D. Duffy & S. Woodley
Page: 531
Published online: 20 Apr 2009
CitationforGuest Editorial | Full Text | PDF (35.5 KB)
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Original Articles

Article
Adatoms and interstitials in the rutile TiO2 (110) surface: structure and dynamics
P.A. Mulheran, C.S. Browne & Y. Moghaddam
Pages: 532-537
Published online: 20 Apr 2009
AbstractforAdatoms and interstitials in the rutile TiO2 (110) surface: structure and dynamics | Full Text | References | PDF (764.4 KB) | Supplemental
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Open Access
Article
Calculation of the long-range interactions for interfacial properties
Florent Goujon, Christine Bonal & Patrice Malfreyt
Pages: 538-546
Published online: 20 Apr 2009
AbstractforCalculation of the long-range interactions for interfacial properties | Full Text | References | PDF (2.2 MB)
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Article
Molecular dynamics simulations of peptides on calcite surface
Mingjun Yang, P. Mark Rodger, John H. Harding & S.L.S. Stipp
Pages: 547-553
Published online: 20 Apr 2009
AbstractforMolecular dynamics simulations of peptides on calcite surface | Full Text | References | PDF (678.3 KB)
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Article
Dissipative particle dynamics of tension-induced membrane fusion
Andrea Grafmüller, Julian Shillcock & Reinhard Lipowsky
Pages: 554-560
Published online: 20 Apr 2009
AbstractforDissipative particle dynamics of tension-induced membrane fusion | Full Text | References | PDF (2.4 MB)
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Article
Protein adsorption mechanisms on solid surfaces: lysozyme-on-mica
Paul Mulheran & Karina Kubiak
Pages: 561-566
Published online: 20 Apr 2009
AbstractforProtein adsorption mechanisms on solid surfaces: lysozyme-on-mica | Full Text | References | PDF (725.6 KB)
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Open Access
Article
Adsorption of selected ions on the anatase TiO2 (101) surface: a density-functional study
Marta Kinga Bruska, Konrad Szaciłowski & Jacek Piechota
Pages: 567-576
Published online: 20 Apr 2009
AbstractforAdsorption of selected ions on the anatase TiO2 (101) surface: a density-functional study | Full Text | References | PDF (511.7 KB)
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Article
A GGA+U study of the reduction of ceria surfaces and their partial reoxidation through NO2 adsorption
Natasha M. Galea, David O. Scanlon, Benjamin J. Morgan & Graeme W. Watson
Pages: 577-583
Published online: 20 Apr 2009
AbstractforA GGA+U study of the reduction of ceria surfaces and their partial reoxidation through NO2 adsorption | Full Text | References | PDF (519.4 KB)
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Article
Atomistic modelling of adsorption and segregation at inorganic solid interfaces
Jeremy P. Allen, Wojciech Greń, Marco Molinari, Corinne Arrouvel, Filippo Maglia & Stephen C. Parker
Pages: 584-608
Published online: 20 Apr 2009
AbstractforAtomistic modelling of adsorption and segregation at inorganic solid interfaces | Full Text | References | PDF (1.9 MB)
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Article
Benchmarking DFT surface energies with quantum Monte Carlo
S.J. Binnie, E. Sola, D. Alfè & M.J. Gillan
Pages: 609-612
Published online: 20 Apr 2009
AbstractforBenchmarking DFT surface energies with quantum Monte Carlo | Full Text | References | PDF (75.6 KB)
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Article
A metadynamics-based approach to sampling crystallisation events
D. Quigley & P.M. Rodger
Pages: 613-623
Published online: 20 Apr 2009
AbstractforA metadynamics-based approach to sampling crystallisation events | Full Text | References | PDF (447.7 KB)
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