Publication List
A list of publications involving the RCF
The phonon spectrum of phase I ammonia: reassignment of lattice mode symmetries from combined molecular- and lattice-dynamics calculations
Anthony M. Reilly, Derek S. Middlemiss, M. Murshed Siddick, Derek A. Wann, Graeme J. Ackland, Chick C. Wilson, David W. H. Rankin, and Carole A. Morrison
Journal of Physical Chemistry, (Submitted)
Applications of Wang-Landau sampling to determine phase equilibria in complex fluids
G. Ganzenmuller and P. J. Camp
Journal of Chemical Physics (in press, 28th October 2007 issue)
Gas-phase structure, rotational barrier and vibrational properties of methyl methanethiosulfonate, CH3SO2SCH3: An experimental and theoretical study.
María E. Tuttolomondo, Amparo Navarro, Tomás Peña Ruiz, Eduardo L. Varetti, Stuart A. Hayes, David W. H. Rankin and Aida Ben Altabef
Journal of Physical Chemistry A, (2007), (In press)
Structure of phase III of hydrogen
Pickard, CJ; Needs, RJ
Nature Physics, (2007), 3(7), 473-476
Resolving Structures from Powders by NMR Crystallography Using Combined Proton Spin Diffusion and Plane Wave DFT Calculations
Pickard, CJ; Salager, E; Pintacuda, G; Elena, B; Emsley, E
Journal of the American Chemical Society, (2007), 129(29), 8932-8933
First-principles calculations of solid-state O-17 and Si-29 NMR spectra of Mg2SiO4 polymorphs
- Ashbrook, SE; Le Polles, L; Pickard, CJ; Berry, AJ; Wimperis, S; Farnan, I
Physical Chemistry Chemical Physics, (2007), 9(13), 1587-1598
Magnetic properties of polydisperse ferrofluids: A critical comparison between experiment, theory, and computer simulation
A. O. Ivanov, S. S. Kantorovich, E. N. Reznikov, C. Holm, A. F. Pshenichnikov, A. V. Lebedev, A. Chremos, and P. J. Camp
Physical Review E, (2007), 75, 061405
Graphite intercalation compounds under pressure: A first-principles density functional theory study
Csanyi, G; Pickard, CJ; Simons, BD; Needs, RJ
Physical Review B, (2007), 75(8), 85432
Accurate Equilibrium Structures Obtained from Gas-Phase Electron Diffraction Data: Sodium Chloride.
McCaffrey, Philip D.; Mawhorter, Richard J.; Turner, Andrew R.; Brain, Paul T.; Rankin, David W. H.
Journal of Physical Chemistry A, (2007), 111(27), 6103-6114.
Supersilyl radicals from the dissociation of superdisilane observed by gas electron diffraction.
S. L. Masters, D. A. Grassie, H. E. Robertson, M. Hölbing and K. Hassler
Chemical Communications, (2007), Advance article, DOI: 10.1039/b702599h