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Condensed Matter & Materials Physics

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AIRSS publications by other groups.

  1. High-pressure ionic and molecular phases of ammonia within density functional theory
    Gareth I. G. Griffiths, R. J. Needs, and Chris J. Pickard 
    Phys. Rev. B 86, 144102 (2012)
  2. Inorganic Double Helix Structures of Unusually Simple Li-P Species
    Alexander S. Ivanov, Andrew J. Morris, Konstantin V. Bozhenko, Chris J. Pickard and Alexander I. Boldyrev, 
    Angewandte Chemie 51 33, 8330-8333 (2012)
  3. Phase stability and superconductivity of strontium under pressure 
    D.Y. Kim, P. Srepusharawoot, C.J. Pickard, R.J. Needs, T. Bovornratanaraks, R. Ahuja, and U. Pinsook
    Appl. Phys. Lett. 101, 052604 (2012)
  4. High pressure ionic and molecular crystals of ammonia monohydrate within density functional theory 
    G.I.G. Griffiths, A.J. Misquitta, A.D. Fortes, C.J. Pickard, and R.J. Needs
    J. Chem. Phys. 137, 064506 (2012)
  5. Persistence and Eventual Demise of Oxygen Molecules at Terapascal Pressures
    Jian Sun, Miguel Martinez-Canales, Dennis D. Klug, Chris J. Pickard and Richard J. Needs 
    Phys. Rev. Lett. 108, 045503 (2012)
  6. Density functional theory study of phase IV of solid hydrogen 
    C.J. Pickard, M. Martinez-Canales, and R.J. Needs
    Phys. Rev. B 85, 214114 (2012)
  7. Crystal Structure of Ammonia Dihydrate II 
    G.I.G. Griffiths, A.D. Fortes, C.J. Pickard, and R.J. Needs
    J. Chem. Phys. 136, 174512 (2012)
  8. Thermodynamically Stable Phases of Carbon at Multiterapascal Pressures
    Miguel Martinez-Canales, Chris J. Pickard and Richard J. Needs 
    Phys. Rev. Lett. 108, 045704 (2012)
  9. Energetics of hydrogen/lithium complexes in silicon analyzed using the Maxwell construction
    Andrew J. Morris, C. P. Grey, R. J. Needs, and Chris J. Pickard 
    Phys. Rev. B 84, 224106 (2011)
  10. Towards crystal structure prediction of complex organic compounds - a report on the fifth blind test
    David A. Bardwell, Claire S. Adjiman, Yelena A. Arnautova, Ekaterina Bartashevich, Stephan X. M. Boerrigter, Doris E. Braun, Aurora J. Cruz-Cabeza, Graeme M. Day, Raffaele G. Della Valle, Gautam R. Desiraju, Bouke P. van Eijck, Julio C. Facelli, Marta B. Ferraro, Damian Grillo, Matthew Habgood, Detlef W. M. Hofmann, Fridolin Hofmann, K. V. Jovan Jose, Panagiotis G. Karamertzanis, Andrei V. Kazantsev, John Kendrick, Liudmila N. Kuleshova, Frank J. J. Leusen, Andrey V. Maleev, Alston J. Misquitta, Sharmarke Mohamed, Richard J. Needs, Marcus A. Neumann, Denis Nikylov, Anita M. Orendt, Rumpa Pal, Constantinos C. Pantelides, Chris J. Pickard, Louise S. Price, Sarah L. Price, Harold A. Scheraga, Jacco van de Streek, Tejender S. Thakur, Siddharth Tiwari, Elisabetta Venutij and Ilia K. Zhitkovu 
    Acta Cryst. B67, 535-551 (2011)
  11. Computational searches for iron carbide in the Earth's inner core 
    Gihan L. Weerasinghe, R. J. Needs and Chris J. Pickard 
    Phys. Rev. B84, 174110 (2011)
  12. Dense close-packed phase of tin above 157 GPa observed experimentally via angle-dispersive x-ray diffraction 
    Ashkan Salamat, Gaston Garbarino, Agnes Dewaele, Pierre Bouvier, Sylvain Petitgirard, Chris J. Pickard, Paul F. McMillan, and Mohamed Mezouar 
    Phys. Rev. B84, 140104(R) (2011)
  13. Predicted Formation of Superconducting Platinum-Hydride Crystals under Pressure in the Presence of Molecular Hydrogen
    Duck Young Kim, Ralph H. Scheicher, Chris J. Pickard, R. J. Needs, and R. Ahuja 
    Phys. Rev. Lett. 107, 117002 (2011)
  14. Predicted pressure-induced s-band ferromagnetism in alkali metals 
    Chris J. Pickard, and Richard J. Needs 
    Phys. Rev. Lett. 107, 087201 (2011)
  15. Theoretical investigation of xenon-hydrogen solids under pressure using ab initio DFT and GW calculations 
    T. Kaewmaraya, Duck Young Kim, S. Lebegue, C. J. Pickard, R. J. Needs, and Rajeev Ahuja 
    Phys. Rev. B84, 092101 (2011)
  16. Controlling the Bonding and Band Gaps of Solid Carbon Monoxide with Pressure 
    Jian Sun, Dennis D. Klug, Chris J. Pickard, and Richard J. Needs 
    Phys. Rev. Lett. 106, 145502 (2011)
  17. Crystal Structures of Dense Lithium: A Metal-Semiconductor-Metal Transition 
    M. Marques, M. I. McMahon, E. Gregoryanz, M. Hanfland, C. L. Guillaume, C. J. Pickard, G. J. Ackland, and R. J. Nelmes
    Phys. Rev. Lett. 106, 095502 (2011)
  18. Ab Initio Random Structure Searching
    Chris J. Pickard and R. J. Needs
    J. Phys.: Condens. Matter 23, 053201 (2011)
  19. Ab Initio Random Structure Searching
    Chris J. Pickard and R. J. Needs
    Psi-k Newsletter 100, 42 (2010)
  20. Aluminium at terapascal pressures
    Chris J. Pickard and R. J. Needs
    Nature Materials 9, 624-627 (2010)
  21. Hypothetical low-energy chiral framework structure of group 14 elements
    Chris J. Pickard and R. J. Needs
    Phys. Rev. B 81, 014106 (2010)
  22. Post-cotunnite phase of TeO2 obtained from first-principles density-functional theory methods with random-structure searching 
    G. I. G. Griffiths, R.J. Needs, and C.J. Pickard
    Phys. Rev. B 80, 184115 (2009)
  23. Hydrogen/nitrogen/oxygen complexes in silicon from computational searches
    Andrew J. Morris, Chris J. Pickard and R. J. Needs
    Phys. Rev. B 80, 144112 (2009)
  24. Stable phases of iron at terapascal pressures
    C.J. Pickard and R.J. Needs
    J. Phys.: Condens. Matter 21 452205 (2009)
  25. Equation of state and phase transition of deuterated ammonia monohydrate (ND3.D2O) measured by high-resolution neutron powder diffraction up to 500 MPa 
    A.D. Fortes, E. Suard, M.-H. Lemee-Cailleau, C.J. Pickard, and R.J. Needs
    J. Chem. Phys. 131, 154503 (2009)
  26. Crystal structure of ammonia monohydrate II 
    A.D. Fortes, E. Suard, M.-H. Lemee-Cailleau, C.J. Pickard, and R.J. Needs
    J. Am. Chem. Soc. 131, 13508 (2009)
  27. Dense low-coordination phases of lithium
    C.J. Pickard and R.J. Needs
    Phys. Rev. Lett. 102, 146401 (2009)
  28. High-Pressure Phases of Nitrogen
    C.J. Pickard and R.J. Needs
    Phys. Rev. Lett. 102, 125702 (2009)
  29. Structures at high pressure from random searching 
    C.J. Pickard and R.J. Needs
    Physica Status Solidi (b) 246, 536 (2009)
  30. Hydrogen/silicon complexes in silicon from computational searches 
    A.J. Morris, C.J. Pickard, and R.J. Needs
    Phys. Rev. B 78, 184102 (2008)
  31. Highly compressed ammonia forms an ionic crystal 
    C.J. Pickard and R.J. Needs
    Nature Materials 7, 775 (2008)
  32. When is H2O not water? 
    C.J. Pickard and R.J. Needs
    J. Chem. Phys. 127, 244503 (2007)
  33. Metallization of aluminum hydride at high pressures: A first-principles study
    C.J. Pickard and R.J. Needs
    Phys. Rev. B 76, 144114 (2007)
  34. Structure of phase III of hydrogen
    C.J. Pickard and R.J. Needs
    Nature Physics 3, 473 (2007)
  35. Graphite intercalation compounds under pressure
    Gabor Csanyi, Chris J. Pickard, B.D. Simons, and R.J. Needs
    Phys. Rev. B 75, 085432 (2007)
  36. High-pressure phases of silane
    C.J. Pickard and R.J. Needs
    Phys. Rev. Lett. 97, 045504 (2006)