| Work |
Au. V Milman, Au. K Refson (STFC Rutherford Appleton Lab.), Au. S Clark, Au. C Pickard, Au. J Yates, Au. S Gao, et al (4)
Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials : CASTEP implementation
Journal of Molecular Structure: THEOCHEM (2010) [doi:10.1016/j.theochem.2009.12.040]
CSE CSE-CMSG STFC |
Au. PD Mitev, Au. K Hermansson, Au. B Montanari (STFC Rutherford Appleton Lab.), Au. K Refson (STFC Rutherford Appleton Lab.)
Soft modes in strained and unstrained rutile TiO\_\2\
Phys Rev B 81 134303 (2010) [doi:10.1103/PhysRevB.81.134303]
CSE CSE-CMSG STFC |
Au. SF Parker (STFC Rutherford Appleton Lab.), Au. DT Bowron (STFC Rutherford Appleton Lab.), Au. S Imberti (STFC Rutherford Appleton Lab.), Au. AK Soper (STFC Rutherford Appleton Lab.), Au. K Refson (STFC Rutherford Appleton Lab.), Au. ES Lox, et al (2)
Structure determination of adsorbed hydrogen on a real catalyst
Chemical communications (Cambridge, England) 46 (17) 2959-61 (2010) [doi:10.1039/c001779e]
ISIS CSE SANDALS TOSCA CSE-CMSG STFC |
Au. J Pena, Au. KD Kwon, Au. K Refson (STFC Rutherford Appleton Lab.), Au. JR Bargar, Au. G Sposito
Mechanisms of nickel sorption by a bacteriogenic birnessite
Geochimica et Cosmochimica Acta 74 (11) 3076-3089 (2010) [doi:10.1016/j.gca.2010.02.035]
CSE CSE-CMSG STFC |
Au. D Spagnoli, Au. K Refson, Au. K Wright, Au. JD Gale
Density functional theory study of the relative stability of the iron disulfide polymorphs pyrite and marcasite
Phys Rev B 81 (9) 094106 (2010) [doi:10.1103/PhysRevB.81.094106]
CSE STFC |
Au. A Bosak (ESRF), Au. M Hoesch (Diamond Light Source), Au. M Krisch (ESRF), Au. D Chernyshov, Au. P Pattison, Au. C Schulze-Briese, et al (5)
3D imaging of the Fermi surface by thermal diffuse scattering
Physical Review Letters 103 1-4 (2009) [doi:10.1103/PhysRevLett.103.076403]
CSE DIAMOND CSE-CMSG STFC |
Au. A Bosak, Au. I Fischer, Au. M Krisch, Au. V Brazhkin, Au. T Dyuzheva, Au. B Winkler, et al (4)
Lattice dynamics of stishovite from powder inelastic X-ray scattering
Geophysical Research Letters 36 (19) (2009) [doi:10.1029/2009GL040257]
CSE CSE-CMSG STFC |
Au. R Gremaud (EMPA), Au. Z Lodziana (EMPA), Au. P Hug, Au. B Willenberg, Au. A Racu, Au. J Schoenes, et al (5)
Evidence for hydrogen transport in deuterated LiBH\_4 from low-temperature Raman-scattering measurements and first-principles calculations
Phys Rev B 80 (2009) [doi:10.1103/PhysRevB.80.100301]
ISIS CSE TOSCA CSE-CMSG STFC |
Au. PJ Hasnip, Au. MIJ Probert, Au. K Refson, Au. M Plummer, Au. M Ashworth
Band Parallelism in CASTEP: Scaling to More Than 1000 Cores
Proc. Cray User Group Meeting (CUG 2009), Atlanta, Georgia, USA, (8 pages) [http://www.cug.org/5-publ...]
CSE CSE-CMSG CSE-HEC STFC |
Au. KD Kwon, Au. K Refson (STFC Rutherford Appleton Lab.), Au. G Sposito
On the role of Mn(IV) vacancies in the photoreductive dissolution of hexagonal birnessite
Geochimica et Cosmochimica Acta 73 4142-4150 (2009) [doi:10.1016/j.gca.2009.04.031]
STFC |
Au. K Kwon (LBNL), Au. K Refson (STFC Rutherford Appleton Lab.), Au. G Sposito (Lawrence Berkeley National Laboratory)
Zinc surface complexes on birnessite : a density functional theory study
Geochim Cosmochim Acta 73 (5) 1273-1284 (2009) [doi:10.1016/j.gca.2008.11.033]
CSE CSE-CMSG STFC |
Au. V Milman, Au. A Perlov, Au. K Refson (STFC Rutherford Appleton Lab.), Au. SJ Clark, Au. J Gavartin, Au. B Winkler
Structural, electronic and vibrational properties of tetragonal zirconia under pressure : a density functional theory study
Journal of Physics: Condensed Matter 21 (48) (2009) [doi:10.1088/0953-8984/21/48/485404]
STFC |
Au. SF Parker (STFC Rutherford Appleton Lab.), Au. K Refson (STFC Rutherford Appleton Lab.), Au. SM Tavender, Au. P Albers, Au. B Hannebaue, Au. M Janik, et al (6)
Vibrational spectroscopy of a compound with a CS7 ring
J Raman Spectrosc 40 (6) 703-708 (2009) [doi:10.1002/jrs.2270]
ISIS CSE TOSCA CSE-CMSG STFC |
Au. E Balan, Au. K Refson, Au. M Blanchard, Au. S Delattre, Au. M Lazzeri, Au. J Ingrin, et al (3)
Theoretical infrared absorption coefficient of OH groups in minerals
Am Miner 93 (56) 950-953 (2008) [doi:10.2138/am.2008.2889]
CCLRC CSE CSE-CMSG |
Au. KD Kwon (Lawrence Berkeley Laboratory), Au. K Refson (STFC Rutherford Appleton Laboratory), Au. G Sposito (Lawrence Berkeley Laboratory)
Defect-Induced
Photoconductivity in Layered Manganese Oxides: A Density Functional Theory Study
Phys Rev Lett 100 146601 (2008) [doi:10.1103/PhysRevLett.100.146601]
CCLRC CSE CSE-CMSG |
Au. A Lovell (STFC), Au. F Fernandez-Alonso (STFC), Au. NT Skipper, Au. K Refson (STFC), Au. SM Bennington (STFC), Au. SF Parker (STFC)
Quantum Delocalization of Molecular Hydrogen in Alkali-graphite Intercalates
Phys Rev Lett 101 126101 (2008) [doi:10.1103/PhysRevLett.101.126101]
CCLRC ISIS CSE IRIS TOSCA CSE-CMSG |
Au. RJ-M Pellenq, Au. F Marinelli, Au. JD Fuhr, Au. F Fernandez-Alonso (STFC), Au. K Refson (STFC)
Strong Physisorption Site for H2 in K- and Li-doped Porous Carbons
J Chem Phys 129 (22) 224701 1-11 (2008) [doi:10.1063/1.3037211]
CCLRC ISIS CSE GEN CSE-CMSG |
Au. K Refson (STFC)
Dispersion relation of an OH-stretching vibration from inelastic x-ray scattering
Phys Rev Lett 101 (6) 065501 (2008) [DOI:10.1103/PhysRevLett.101.065501]
CCLRC CSE CSE-CMSG |
Au. B Winkler, Au. J Gale, Au. K Refson, Au. DJ Wilson, Au. V Milman
The influence of pressure on the structure and dynamics of hydrogen bonds in zoisite and clinozoisite
Phys Chem Min 35 (1) 25-35 (2008) [doi:10.1007/s00269-007-0195-1]
CCLRC CSE CSE-CMSG |
Au. E Balane, Au. M Lazzeri, Au. S Delattre, Au. M Méheut, Au. Keith Refson, Au. B Winkler
Anharmonicity of inner-OH stretching modes in hydrous phyllosilicates: Assessment from first-principles frozen-phonon calculations
Phys Chem Min 34 (9) 621-625 (2007) [10.1007/s00269-007-0176-4]
CCLRC CSE CSE-CMSG |
