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Number of items: 14.
Article
| Ono, Shigeaki and Brodholt, John P. and Alfe, Dario and Alfredsson, Maria and Price, G. David (2008) Ab initio molecular dynamics simulations for thermal equation of state of B2-type NaCl. Journal of Applied Sciences, 103 (2). 023510. ISSN 0021-8979. (doi:https://doi.org/10.1063/1.2832632) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) |
| Alfredsson, Maria and Cora, Furio and Dobson, David P. and Davy, James and Brodholt, John P. and Parker, Steve C. and Price, G. David (2007) Dopant control over the crystal morphology of ceramic materials. Surface Science, 601 (21). pp. 4793-4800. ISSN 0039-6028. (doi:https://doi.org/10.1016/j.susc.2007.07.025) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) |
| Blanchard, Marc and Alfredsson, Maria and Brodholt, John P. and Wright, Kate and Catlow, C. Richard A. (2007) Arsenic incorporation into FeS2 pyrite and its influence on dissolution: A DFT study. Geochimica Et Cosmochimica Acta, 71 (3). pp. 624-630. ISSN 0016-7037. (doi:https://doi.org/10.1016/j.gca.2006.09.021) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) |
| Dobson, David P. and Alfredsson, Maria and Holzapfel, Christian and Brodholt, John P. (2007) Grain boundary enrichment of iron on magnesium silicate perovskite. European Journal of Mineralogy, 19 (5). pp. 617-622. ISSN 0935-1221. (doi:https://doi.org/10.1127/0935-1221/2007/0019-1756) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) |
| Li, Li and Brodholt, John P. and Stackhouse, Stephen and Weidner, Donald J. and Alfredsson, Maria and Price, G. David (2005) Elasticity of (Mg, Fe)(Si, Al)O-3-perovskite at high pressure. Earth and Planetary Science Letters, 240 (2). pp. 529-536. ISSN 0012-821X. (doi:https://doi.org/10.1016/j.epsl.2005.09.030) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) |
| Blanchard, Marc and Alfredsson, Maria and Brodholt, John P. and Price, G. David and Wright, Kate and Catlow, C. Richard A. (2005) Electronic structure study of the high-pressure vibrational spectrum of FeS2 pyrite. Journal of Physical Chemistry B, 109 (46). pp. 22067-22073. ISSN 1520-6106. (doi:https://doi.org/10.1021/jp053540x) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) |
| Alfredsson, Maria and Cora, Furio and Brodholt, John P. and Parker, Steve C. and Price, G. David (2005) Crystal morphology and surface structures of orthorhombic MgSiO3 in the presence of divalent impurity ions. Physics and Chemistry of Minerals, 32 (5-6). pp. 379-387. ISSN 0342-1791. (doi:https://doi.org/10.1007/s00269-005-0009-2) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) |
| Alfe, Dario and Alfredsson, Maria and Brodholt, John P. and Gillan, Maureen and Towler, M.D. and Needs, R.J. (2005) Quantum Monte Carlo calculations of the structural properties and the B1-B2 phase transition of MgO. Physical Review B: Condensed Matter and Materials Physics, 72 (1). p. 7. ISSN 0163-1829. (doi:https://doi.org/10.1103/PhysRevB.72.014114) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) |
| Alfredsson, Maria and Brodholt, John P. and Wilson, P.B. and Price, G. David and Cora, Furio and Calleja, A. and Bruin, R. and Blanshard, L.J. and Tyer, R.P. (2005) Structural and magnetic phase transitions in simple oxides using hybrid functionals. Molecular Simulation, 31 (5). pp. 367-377. ISSN 0892-7022. (doi:https://doi.org/10.1080/08927020500066684) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) |
| Alfredsson, Maria and Brodholt, John P. and Dobson, David P. and Oganov, A.R. and Catlow, C. Richard A. and Parker, Steve C. and Price, G. David (2005) Crystal morphology and surface structures of orthorhombic MgSiO3 perovskite. Physics and Chemistry of Minerals, 31 (10). pp. 671-682. ISSN 0342-1791. (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) |
| Li, Li and Brodholt, John P. and Stackhouse, Stephen and Weidner, Donald J. and Alfredsson, Maria and Price, G. David (2005) Electronic spin state of ferric iron in Al-bearing perovskite in the lower mantle. Geophysical Research Letters, 32 (17). p. 4. ISSN 0094-8276. (doi:https://doi.org/10.1029/2005GL023045) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) |
| Alfredsson, Maria and Price, G. David and Catlow, C. Richard A. and Parker, Steve C. and Orlando, R. and Brodholt, John P. (2004) Electronic structure of the antiferromagnetic B1-structured FeO. Physical Review B: Condensed Matter and Materials Physics, 70 (16). ISSN 0163-1829. (doi:https://doi.org/10.1103/PhysRevB.70.165111) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) |
| Fortes, Andrew D. and Wood, Ian Geoffrey and Brodholt, John P. and Alfredsson, Maria and Vocadlo, Lidunka and McGrady, G.S. and Knight, Kevin S. (2003) A high-resolution neutron powder diffraction study of ammonia dihydrate (ND3 center dot 2D(2)O) phase I. Journal of Chemical Physics, 119 (20). pp. 10806-10813. ISSN 0021-9606. (doi:https://doi.org/10.1063/1.1619371) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) |
| Alfredsson, Maria and Brodholt, John P. and Hermansson, Kersti and Vallauri, Hermanson Renzo (1998) The use of a point polarizable dipole in intermolecular potentials for water. Molecular Physics, 94 (5). pp. 873-876. ISSN 0026-8976. (doi:https://doi.org/10.1080/002689798167737) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) |
