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Contents list for Journal of Materials Chemistry, issue 20, 2006
Front cover
J. Mater. Chem., 2006, 16, 1873
DOI: 10.1039/b606251m
Contents
J. Mater. Chem., 2006, 16, 1875
DOI: 10.1039/b606252k
Editorial
High performance computing in materials chemistry
J. Mater. Chem., 2006, 16, 1883
DOI: 10.1039/b605959g
Feature Articles
Terascale materials modelling on high performance system HPCx
M. Plummer, J. Hein, M. F. Guest, K. J. D'Mellow, I. J. Bush, K. Refson, G. J. Pringle, L. Smith and A. Trew,
J. Mater. Chem., 2006, 16, 1885
DOI: 10.1039/b600182n
Planar nucleic acid base super-structures
R. E. A. Kelly and L. N. Kantorovich,
J. Mater. Chem., 2006, 16, 1894
DOI: 10.1039/b601364c
Papers
Ab initio studies of aluminium fluoride surfaces
A. Wander, C. L. Bailey, S. Mukhopadhyay, B. G. Searle and N. M. Harrison,
J. Mater. Chem., 2006, 16, 1906
DOI: 10.1039/b600273k
DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism
Ilian T. Todorov, William Smith, Kostya Trachenko and Martin T. Dove,
J. Mater. Chem., 2006, 16, 1911
DOI: 10.1039/b517931a
QM/MM modelling of the TS-1 catalyst using HPCx
Judy To, Paul Sherwood, Alexey A. Sokol, Ian J. Bush, C. Richard A. Catlow, Huub J. J. van Dam, Samuel A. French and Martyn F. Guest,
J. Mater. Chem., 2006, 16, 1919
DOI: 10.1039/b601089j
Properties of small TiO2, ZrO2 and HfO2 nanoparticles
S. M. Woodley, S. Hamad, J. A. Mejías and C. R. A. Catlow,
J. Mater. Chem., 2006, 16, 1927
DOI: 10.1039/b600662k
Polydispersity in oligomeric low dosage gas hydrate inhibitors
Robert W. Hawtin and P. Mark Rodger,
J. Mater. Chem., 2006, 16, 1934
DOI: 10.1039/b600285b
The effect of cation coordination on the properties of oxygen vacancies in FeSbO4
Ricardo Grau-Crespo, Ibério de P. R. Moreira, Francesc Illas, Nora H. de Leeuw and C. Richard A. Catlow,
J. Mater. Chem., 2006, 16, 1943
DOI: 10.1039/b518219k
Structural and electronic properties of modified sodium and soda-lime silicate glasses by Car–Parrinello molecular dynamics
Antonio Tilocca and Nora H. de Leeuw,
J. Mater. Chem., 2006, 16, 1950
DOI: 10.1039/b517362k
Hydrogen bond structure and vibrational spectrum of water at a passivated metal nanoparticle
Kafui Tay and Fernando Bresme,
J. Mater. Chem., 2006, 16, 1956
DOI: 10.1039/b600252h
Parallel multi-band k·p code for electronic structure of zinc blend semiconductor quantum dots
Stanko Tomi
, Andrew G. Sunderland and Ian J. Bush,
J. Mater. Chem., 2006, 16, 1963
DOI: 10.1039/b600701p
Li sites and phase stability in TiO2-anatase and Zr-doped TiO2-anatase
Marina V. Koudriachova and N. M. Harrison,
J. Mater. Chem., 2006, 16, 1973
DOI: 10.1039/b600794p
Calculations on the adsorption of Au to MgO surfaces using SIESTA
Rudy Coquet, Graham J. Hutchings, Stuart H. Taylor and David J. Willock,
J. Mater. Chem., 2006, 16, 1978
DOI: 10.1039/b601213b
Hydrogen adsorption and diffusion on Pt {111} and PtSn {111}
Joanne Fearon and Graeme W. Watson,
J. Mater. Chem., 2006, 16, 1989
DOI: 10.1039/b600250c
Molecular dynamics simulations of the interaction between the surfaces of polar solids and aqueous solutions
Dino Spagnoli, David J. Cooke, Sebastien Kerisit and Stephen C. Parker,
J. Mater. Chem., 2006, 16, 1997
DOI: 10.1039/b600808a
Back matter
J. Mater. Chem., 2006, 16, 2007
DOI: 10.1039/b606253a
Back cover
J. Mater. Chem., 2006, 16, 2011
DOI: 10.1039/b606254g
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