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Number of items: 41.

Article

Canepa, P. and Schofield, E. and Chadwick, A.V. and Alfredsson, M. (2011) Comparison of a calculated and measured XANES spectrum of α-Fe2O3. Physical Chemistry Chemical Physics, 13 (28). pp. 12826-12834. ISSN 1463-9076. (The full text of this publication is not available from this repository)

Canepa, P. and Hanson, R. and Ugliengo, P. and Alfredsson, M. (2011) J-ICE: a new Jmol interface for handling and visualizing crystallographic and electronic properties. Journal of Applied Crystallography, 44 . pp. 225-229. ISSN 0021-8898. (The full text of this publication is not available from this repository)

Canepa, P. and Kossoff, D. and Hudson-Edwards, K.A. and Dubbin, W. and Alfredsson, M. (2009) Hematite contaminated by heavy metals. Geochimica Et Cosmochimica Acta, 73 (13 S). A189. ISSN 0016-7037. (The full text of this publication is not available from this repository)

Ono, Shigeaki and Brodholt, J.P. and Alfe, Dario and Alfredsson, M. 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. (The full text of this publication is not available from this repository)

Kossoff, D. and Hudson-Edwards, K.A. and Dubbin, W.E. and Alfredsson, M. (2008) Incongruent weathering of Cd and Zn from mine tailings. Mineralogical Magazine, 72 (1). 81-84 . ISSN 0026-461X . (The full text of this publication is not available from this repository)

Alfredsson, M. and Cora, F. and Dobson, D.P. and Davy, J. and Brodholt, J.P. and Parker, S.C. and Price, G.D. (2007) Dopant control over the crystal morphology of ceramic materials. Surface Science, 601 (21). pp. 4793-4800. ISSN 0039-6028. (The full text of this publication is not available from this repository)

Blanchard, M. and Alfredsson, M. and Brodholt, J.P. and Wright, K. and Catlow, C.R.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. (The full text of this publication is not available from this repository)

Dobson, D.P. and Alfredsson, M. and Holzapfel, C. and Brodholt, J.P. (2007) Grain boundary enrichment of iron on magnesium silicate perovskite. European Journal of Mineralogy , 19 (5). pp. 617-622. ISSN 0935-1221. (The full text of this publication is not available from this repository)

Fortes, A.D. and Wood, I.G. and Alfredsson, M. and Vocaldo, L. and Knight, K.S. and Marshall, W.G. and Tucker, M.G. and Fernandez-Alonso, F. (2007) The high-pressure phase diagram of ammonia dihydrate. High Pressure Research, 27 (2). pp. 201-212. ISSN 0895-7959. (The full text of this publication is not available from this repository)

Fortes, A.D. and Wood, I.G. and Alfredsson, M. and Vocadlo, L. and Knight, K.S. (2006) The thermoelastic properties Of MgSO4 center dot 7D(2)O (epsomite) from powder neutron diffraction and ab initio calculation. European Journal of Mineralogy, 18 (4). pp. 449-462. ISSN 0935-1221. (The full text of this publication is not available from this repository)

Li, L. and Brodholt, J.P. and Stackhouse, S. and Weidner, D.J. and Alfredsson, M. and Price, G.D. (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. (The full text of this publication is not available from this repository)

Dove, M.T. and Calleja, M. and Bruin, R. and Wakelin, J. and Tucker, M.G. and Lewis, G.J. and Hasan, S.M. and Alexandrov, V.N. and Keegan, M. and Ballard, S. and Tyer, R.P. and Todorov, I. and Wilson, P.B. and Alfredsson, M. and Price, G.D. and Chapman, C. and Emmerich, W. and Wells, S.A. and Marmier, A. and Parker, S.C. and Du, Z. (2005) The eMinerals collaboratory: tools and experience (vol 31, pg 329, 2005). Molecular Simulation, 31 (14-15). p. 1107. ISSN 0892-7022. (The full text of this publication is not available from this repository)

Blanchard, M. and Alfredsson, M. and Brodholt, J.P. and Price, G.D. and Wright, K. and Catlow, C.R.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. (The full text of this publication is not available from this repository)

Alfredsson, M. and Cora, F. and Brodholt, J.P. and Parker, S.C. and Price, G.D. (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. (The full text of this publication is not available from this repository)

Fortes, A.D. and Wood, I.G. and Alfredsson, M. and Vocadlo, L. and Knight, K.S. (2005) The incompressibility and thermal expansivity of D2O ice II determined by powder neutron diffraction. Journal of Applied Crystallography, 38 . pp. 612-618. ISSN 0021-8898. (The full text of this publication is not available from this repository)

Alfredsson, M. and Brodholt, J.P. and Wilson, P.B. and Price, G.D. and Cora, F. 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. (The full text of this publication is not available from this repository)

Dove, M.T. and Calleja, M. and Bruin, R. and Wakelin, J. and Tucker, M.G. and Lewais, G.J. and Hasan, S.M. and Alexandrov, V.N. and Keegan, M. and Ballard, S. and Tyer, R.P. and Todorov, I. and Wilson, P.B. and Alfredsson, M. and Price, G.D. and Chapman, C. and Emmerich, W. and Wells, S.A. and Marmier, A. and Parker, S.C. and Du, Z. (2005) The eMinerals collaboratory: tools and experience. Molecular Simulation, 31 (5). pp. 329-337. ISSN 0892-7022. (The full text of this publication is not available from this repository)

Alfredsson, M. and Brodholt, J.P. and Dobson, D.P. and Oganov, A.R. and Catlow, C.R.A. and Parker, S.C. and Price, G.D. (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 available from this repository)

Li, L. and Brodholt, J.P. and Stackhouse, S. and Weidner, D.J. and Alfredsson, M. and Price, G.D. (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. (The full text of this publication is not available from this repository)

Alfredsson, M. and Price, G.D. and Catlow, C.R.A. and Parker, S.C. and Orlando, R. and Brodholt, J.P. (2004) Electronic structure of the antiferromagnetic B1-structured FeO. Physical Review B, 70 (16). ISSN 1098-0121. (The full text of this publication is not available from this repository)

Fortes, A.D. and Wood, I.G. and Grigoriev, D. and Alfredsson, M. and Kipfstuhl, S. and Knight, K.S. and Smith, R.I. (2004) No evidence for large-scale proton ordering in Antarctic ice from powder neutron diffraction. Journal of Chemical Physics, 120 (24). pp. 11376-11379. ISSN 0021-9606. (The full text of this publication is not available from this repository)

Alfredsson, M. and Richard, C. and Catlow, A. (2004) Predicting the metal growth mode and wetting of noble metals supported on c-ZrO2. Surface Science, 561 (1). pp. 43-56. ISSN 0039-6028. (The full text of this publication is not available from this repository)

Cora, F. and Alfredsson, M. and Barker, C.M. and Bell, R.G. and Foster, M.D. and Saadoune, I. and Simperler, A. and Catlow, C.R.A. (2003) Modeling the framework stability and catalytic activity of pure and transition metal-doped zeotypes. Journal of Solid State Chemistry, 176 (2). pp. 496-529. ISSN 0022-4596. (The full text of this publication is not available from this repository)

Fortes, A.D. and Wood, I.G. and Brodholt, J.P. and Alfredsson, M. and Vocadlo, L. and McGrady, G.S. and Knight, K.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. (The full text of this publication is not available from this repository)

Herschend, B. and Hermansson, K. and Alfredsson, M. and Zhukovskii, Y.F. and Kotomin, E.A. and Jacobs, P.W.M. (2003) Characterization of the metal-ceramic bonding in the Ag/MgO(001) interface from ab initio calculations. Journal of Physical Chemistry B, 107 (43). pp. 11893-11899. ISSN 1520-6106. (The full text of this publication is not available from this repository)

Catlow, C.R.A. and French, S.A. and Sokol, A.A. and Alfredsson, M. and Bromley, S.T. (2003) Understanding the interface between oxides and metals. Faraday Discussions, 124 . pp. 185-203. ISSN 1364-5498. (The full text of this publication is not available from this repository)

Saadoune, I. and Cora, F. and Alfredsson, M. and Catlow, C.R.A. (2003) Computational study of the structural and electronic properties of dopant ions in microporous AlPOs. 2. Redox catalytic activity of trivalent transition metal ions. Journal of Physical Chemistry B, 107 (13). pp. 3012-3018. ISSN 1520-6106. (The full text of this publication is not available from this repository)

Alfredsson, M. and Hermansson, K. (2002) OH frequency calculations for the hydroxylated MgO(001) surface. Molecular Simulation, 28 (6-7). pp. 663-681. ISSN 0892-7022. (The full text of this publication is not available from this repository)

Alfredsson, M. and Catlow, C.R.A. (2002) A comparison between metal supported c-ZrO2 and CeO2. Physical Chemistry Chemical Physics, 4 (24). pp. 6100-6108. ISSN 1463-9076. (The full text of this publication is not available from this repository)

Alfredsson, M. and Catlow, C.R.A. and Paulidou, A. and Nix, R.M. (2002) Evidence of surface reconstructions and incorporation of oxygen into the oxide framework on the hydroxylated La2O3{001} surface. Chemical Communications (18). pp. 2128-2129. ISSN 1359-7345. (The full text of this publication is not available from this repository)

Alfredsson, M. and Hermansson, K. and Dovesi, R. (2002) Periodic ab initio calculations of the spontaneous polarisation in ferroelectric NaNO2. Physical Chemistry Chemical Physics, 4 (17). pp. 4204-4211. ISSN 1463-9076. (The full text of this publication is not available from this repository)

Alfredsson, M. and Catlow, C.R.A. (2001) Modelling of Pd and Pt Supported on the {111} and {011} Surfaces of Cubic-ZrO2. Physical Chemistry Chemical Physics, 3 (18). pp. 4129-4140. ISSN 1463-9076. (The full text of this publication is not available from this repository)

Hermansson, K. and Alfredsson, M. (1999) Molecular polarization in water chains. JOURNAL OF CHEMICAL PHYSICS, 111 (5). pp. 1993-2000. (The full text of this publication is not available from this repository)

Alfredsson, M. and Hermansson, K. (1999) Hartree-Fock and DFT calculations of quadrupole coupling constants in water clusters and ice. CHEMICAL PHYSICS, 242 (2). pp. 161-175. (The full text of this publication is not available from this repository)

Spackman, MA and Byrom, PG and Alfredsson, M. and Hermansson, K. (1999) Influence of intermolecular interactions on multipole-refined electron densities. ACTA CRYSTALLOGRAPHICA SECTION A, 55 (Part 1). pp. 30-47. (The full text of this publication is not available from this repository)

Hermansson, K. and Baudin, M. and Ensing, B. and Alfredsson, M. and Wojcik, M. (1998) A combined molecular dynamics ab initio study of H-2 adsorption on ideal, relaxed, and temperature-reconstructed MgO(111) surfaces. JOURNAL OF CHEMICAL PHYSICS, 109 (17). pp. 7515-7521. ISSN 0021-9606. (The full text of this publication is not available from this repository)

Hermansson, K. and Alfredsson, M. (1998) N-2 and HF vibrations on LiF(001): the effect of surface coverage. SURFACE SCIENCE, 411 (1-2). pp. 23-34. (The full text of this publication is not available from this repository)

Alfredsson, M. and Brodholt, J.P. and Hermansson, K. and Vallauri, R. (1998) The use of a point polarizable dipole in intermolecular potentials for water. MOLECULAR PHYSICS, 94 (5). pp. 873-876. (The full text of this publication is not available from this repository)

Zhukovskii, Y.F. and Alfredsson, M. and Hermansson, K. and Heifets, E. and Kotomin, E.A. (1998) Ab initio simulations of silver film adhesion on alpha-Al2O3 (0001) and MgO (100) surfaces. NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 141 (1-4). pp. 73-78. (The full text of this publication is not available from this repository)

Alfredsson, M. and Ojamae, L. and Hermansson, K. (1996) A comparison of Hartree-Fock, MP2, and DFT results for the HCN dimer and crystal. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 60 (3). pp. 767-777. (The full text of this publication is not available from this repository)

Book section

Cora, F. and Alfredsson, M. and Mallia, G. and Middlemiss, D.S. and Mackrodt, W.C. and Dovesi, R. and Orlando, R. (2004) The performance of hybrid density functionals in solid state chemistry. In: Principles and Applications of Density Functional Theory in Inorganic Chemistry II. Structure and Bonding, 113 . Springer Berlin / Heidelberg, Berlin, pp. 171-232. ISBN 978-3-540-21861-6. (The full text of this publication is not available from this repository)

This list was generated on Wed Apr 16 05:29:36 2014 BST.