Description of exchange and correlation in the strongly inhomogeneous electron gas using a nonlocal density functional
(2002)
Journal Article
Rushton, P., Tozer, D., & Clark, S. (2002). Description of exchange and correlation in the strongly inhomogeneous electron gas using a nonlocal density functional. Physical review B, 65(19), Article 193106. https://doi.org/10.1103/physrevb.65.193106
All Outputs (8)
First-principles simulation: ideas, illustrations and the CASTEP code (2002)
Journal Article
Segall, M., Lindan, P., Probert, M., Pickard, C., Hasnip, P., Clark, S., & Payne, M. (2002). First-principles simulation: ideas, illustrations and the CASTEP code. Journal of Physics: Condensed Matter, 14(11), 2717-2744. https://doi.org/10.1088/0953-8984/14/11/301
Pressure-induced polymorphism in phenol (2002)
Journal Article
Allan, D., Clark, S., Dawson, A., McGregor, P., & Parsons, S. (2002). Pressure-induced polymorphism in phenol. Acta crystallographica. Section B, Structural science, 58(Part 6), 1018-1024. https://doi.org/10.1107/s0108768102018797
Comparison of the high-pressure and low-temperature structures of sulfuric acid (2002)
Journal Article
Allan, D., Clark, S., Dawson, A., McGregor, P., & Parsons, S. (2002). Comparison of the high-pressure and low-temperature structures of sulfuric acid. Journal of the Chemical Society. Dalton transactions (2001. Online), 1867-1871. https://doi.org/10.1039/b109395a
Nonlocal density-functional description of exchange and correlation in silicon (2002)
Journal Article
Rushton, P., Tozer, D., & Clark, S. (2002). Nonlocal density-functional description of exchange and correlation in silicon. Physical review B, 65(23), Article 235203. https://doi.org/10.1103/physrevb.65.235203
Arene-perfluoroarene interactions in crystal engineering 8: structures of 1 : 1 complexes of hexafluorobenzene with fused-ring polyaromatic hydrocarbons (2002)
Journal Article
Collings, J., Roscoe, K., Robins, E., Batsanov, A., Stimson, L., Howard, J., …Marder, T. (2002). Arene-perfluoroarene interactions in crystal engineering 8: structures of 1 : 1 complexes of hexafluorobenzene with fused-ring polyaromatic hydrocarbons. New Journal of Chemistry, 26(12), 1740-1746. https://doi.org/10.1039/b207102aA series of 1:1 complexes of hexafluorobenzene (HFB) with naphthalene, anthracene, phenanthrene, pyrene and triphenylene were prepared and their X-ray crystal structures determined at low temperatures. Each structure contains infinite mixed stacks of... Read More about Arene-perfluoroarene interactions in crystal engineering 8: structures of 1 : 1 complexes of hexafluorobenzene with fused-ring polyaromatic hydrocarbons.
Parametrization and validation of a force field for liquid-crystal forming molecules (2002)
Journal Article
Cheung, D., Clark, S., & Wilson, M. (2002). Parametrization and validation of a force field for liquid-crystal forming molecules. Physical review E: Statistical physics, plasmas, fluids, and related interdisciplinary topics, 65(5, Part 1), Article 051709. https://doi.org/10.1103/physreve.65.051709
Calculation of the rotational viscosity of a nematic liquid crystal. (2002)
Journal Article
Cheung, D., Clark, S., & Wilson, M. (2002). Calculation of the rotational viscosity of a nematic liquid crystal. Chemical Physics Letters, 356(1-2), 140-146. https://doi.org/10.1016/s0009-2614%2802%2900380-9Equilibrium molecular dynamics calculations have been performed for the liquid crystal molecule n-4-(trans-4-n-pentylcyclohexyl)benzonitrile (PCH5) using a fully atomistic model. Simulation data has been obtained for a series of temperatures in the n... Read More about Calculation of the rotational viscosity of a nematic liquid crystal..