Publications
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)
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)
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)
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)
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)
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)
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)
Thermodynamically Stable Phases of Carbon at Multiterapascal Pressures Miguel Martinez-Canales, Chris J. Pickard and Richard J. Needs Phys. Rev. Lett. 108 , 045704 (2012)
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)
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)
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)
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)
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)
Predicted pressure-induced s-band ferromagnetism in alkali metals Chris J. Pickard, and Richard J. Needs Phys. Rev. Lett. 107 , 087201 (2011)
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)
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)
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)
Ab Initio Random Structure Searching Chris J. Pickard and R. J. Needs J. Phys.: Condens. Matter 23 , 053201 (2011)
Ab Initio Random Structure Searching Chris J. Pickard and R. J. Needs Psi-k Newsletter 100 , 42 (2010)
Aluminium at terapascal pressures Chris J. Pickard and R. J. Needs Nature Materials 9 , 624-627 (2010)
Hypothetical low-energy chiral framework structure of group 14 elements Chris J. Pickard and R. J. Needs Phys. Rev. B 81 , 014106 (2010)
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)
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)
Stable phases of iron at terapascal pressures C.J. Pickard and R.J. Needs J. Phys.: Condens. Matter 21 452205 (2009)
Equation of state and phase transition of deuterated ammonia monohydrate (ND3 .D2 O) 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)
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)
Dense low-coordination phases of lithium C.J. Pickard and R.J. Needs Phys. Rev. Lett. 102 , 146401 (2009)
High-Pressure Phases of Nitrogen C.J. Pickard and R.J. Needs Phys. Rev. Lett. 102 , 125702 (2009)
Structures at high pressure from random searching C.J. Pickard and R.J. Needs Physica Status Solidi (b) 246 , 536 (2009)
Hydrogen/silicon complexes in silicon from computational searches A.J. Morris, C.J. Pickard, and R.J. Needs Phys. Rev. B 78 , 184102 (2008)
Highly compressed ammonia forms an ionic crystal C.J. Pickard and R.J. Needs Nature Materials 7 , 775 (2008)
When is H2 O not water? C.J. Pickard and R.J. Needs J. Chem. Phys. 127 , 244503 (2007)
Metallization of aluminum hydride at high pressures: A first-principles study C.J. Pickard and R.J. Needs Phys. Rev. B 76 , 144114 (2007)
Structure of phase III of hydrogen C.J. Pickard and R.J. Needs Nature Physics 3 , 473 (2007)
Graphite intercalation compounds under pressure Gabor Csanyi, Chris J. Pickard, B.D. Simons, and R.J. Needs Phys. Rev. B 75 , 085432 (2007)
High-pressure phases of silane C.J. Pickard and R.J. Needs Phys. Rev. Lett. 97 , 045504 (2006)