Molecular Simulation, Volume 39, Issue 9 (2013)

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Molecular Simulation, Volume 39, Issue 9 (2013)

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Original Articles

Article
The effect of ruthenium on the performance of porphyrin dye and porphyrin–fullerene dyad solar cells predicted by DFT and TD-DFT calculations
A.S. Shalabi, S. Abdel Aal & A.M. El Mahdy
Pages: 689-699
Published online: 06 Mar 2013
AbstractforThe effect of ruthenium on the performance of porphyrin dye and porphyrin–fullerene dyad solar cells predicted by DFT and TD-DFT calculations | Full Text | References | PDF (366 KB)
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Article
Wetting characterisation of silicon (1,0,0) surface
Murat Barisik & Ali Beskok
Pages: 700-709
Published online: 11 Feb 2013
AbstractforWetting characterisation of silicon (1,0,0) surface | Full Text | References | PDF (737.6 KB)
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Article
Stress evolution during deposition of heteroepitaxial systems
T. Zientarski & D. Chocyk
Pages: 710-715
Published online: 14 Mar 2013
AbstractforStress evolution during deposition of heteroepitaxial systems | Full Text | References | PDF (717.3 KB)
  • 74 Views
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Article
Impact sensitivity and nucleus-independent chemical shift for aromatic explosives
Yang Zhou, Jun-Liang Du, Xin-Ping Long & Yuan-Jie Shu
Pages: 716-720
Published online: 14 Mar 2013
AbstractforImpact sensitivity and nucleus-independent chemical shift for aromatic explosives | Full Text | References | PDF (163.1 KB)
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Article
Pseudo-Verlet lists: a new, compact neighbour list representation
Pedro Gonnet
Pages: 721-727
Published online: 14 Mar 2013
AbstractforPseudo-Verlet lists: a new, compact neighbour list representation | Full Text | References | PDF (108.9 KB)
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Article
Parametric dependence on shear viscosity of SPC/E water from equilibrium and non-equilibrium molecular dynamics simulations
Anurag Prakash Sunda & Arun Venkatnathan
Pages: 728-733
Published online: 15 Feb 2013
AbstractforParametric dependence on shear viscosity of SPC/E water from equilibrium and non-equilibrium molecular dynamics simulations | Full Text | References | PDF (240 KB) | Supplemental
  • 479 Views
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Article
Structures and energies of isomers of 1-nitroso-3-nitro-1,2,4-triazol-5-one-2-oxide
P. Ravi & Surya P. Tewari
Pages: 734-740
Published online: 14 Mar 2013
AbstractforStructures and energies of isomers of 1-nitroso-3-nitro-1,2,4-triazol-5-one-2-oxide | Full Text | References | PDF (247.6 KB)
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Article
Molecular simulation study of the assembly of DNA-functionalised nanoparticles: Effect of DNA strand sequence and composition
Arezou Seifpour, Steven R. Dahl, Brandon Lin & Arthi Jayaraman
Pages: 741-753
Published online: 14 Mar 2013
AbstractforMolecular simulation study of the assembly of DNA-functionalised nanoparticles: Effect of DNA strand sequence and composition | Full Text | References | PDF (445.4 KB)
  • 266 Views
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Article
A molecular dynamics study of liquid aliphatic alcohols: simulation of density and self-diffusion coefficient using a modified OPLS force field
Tobias Kulschewski & Jürgen Pleiss
Pages: 754-767
Published online: 06 Mar 2013
AbstractforA molecular dynamics study of liquid aliphatic alcohols: simulation of density and self-diffusion coefficient using a modified OPLS force field | Full Text | References | PDF (221.8 KB) | Supplemental
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