| Surface oxidation of pyrite under ambient atmospheric and aqueous (pH= 2 to 10) conditions: electronic structure and mineralogy from X-ray absorption spectroscopy EC Todd, DM Sherman, JA Purton Geochimica et Cosmochimica Acta 67 (5), 881-893, 2003 | 182 | 2003 |
| Surface oxidation of chalcopyrite (CuFeS2) under ambient atmospheric and aqueous (pH 2-10) conditions: Cu, Fe L-and O K-edge X-ray spectroscopy EC Todd, DM Sherman, JA Purton Geochimica et Cosmochimica Acta 67 (12), 2137-2146, 2003 | 159 | 2003 |
| Atomistic simulation of trace element incorporation into garnets—comparison with experimental garnet-melt partitioning data W Van Westrenen, NL Allan, JD Blundy, JA Purton, BJ Wood Geochimica et Cosmochimica Acta 64 (9), 1629-1639, 2000 | 146 | 2000 |
| Guest‐Adaptable and Water‐Stable Peptide‐Based Porous Materials by Imidazolate Side Chain Control AP Katsoulidis, KS Park, D Antypov, C Martí‐Gastaldo, GJ Miller, ... Angewandte Chemie 126 (1), 197-202, 2014 | 132 | 2014 |
| The ‘zero charge’partitioning behaviour of noble gases during mantle melting RA Brooker, Z Du, JD Blundy, SP Kelley, NL Allan, BJ Wood, ... Nature 423 (6941), 738-741, 2003 | 111 | 2003 |
| Density functional theory calculations of adsorption of water at calcium oxide and calcium fluoride surfaces NH De Leeuw, JA Purton, SC Parker, GW Watson, G Kresse Surface science 452 (1-3), 9-19, 2000 | 110 | 2000 |
| DL_MONTE: a general purpose program for parallel Monte Carlo simulation JA Purton, JC Crabtree, SC Parker Molecular Simulation 39 (14-15), 1240-1252, 2013 | 94 | 2013 |
| Sputtering of grains in C-type shocks PW May, G Pineau des Forêts, DR Flower, D Field, NL Allan, JA Purton Monthly Notices of the Royal Astronomical Society 318 (3), 809-816, 2000 | 87 | 2000 |
| Calculated solution energies of heterovalent cations in forsterite and diopside: implications for trace element partitioning JA Purton, NL Allan, JD Blundy Geochimica et Cosmochimica Acta 61 (18), 3927-3936, 1997 | 87 | 1997 |
| Displacement cascades in Gd 2 Ti 2 O 7 and Gd 2 Zr 2 O 7: a molecular dynamics study JA Purton, NL Allan Journal of Materials Chemistry 12 (10), 2923-2926, 2002 | 80 | 2002 |
| Redox Behavior of the Model Catalyst Pd/CeO2−x/Pt(111) EL Wilson, R Grau-Crespo, CL Pang, G Cabailh, Q Chen, JA Purton, ... The Journal of Physical Chemistry C 112 (29), 10918-10922, 2008 | 73 | 2008 |
| Non-hexagonal ice at hexagonal surfaces: The role of lattice mismatch SJ Cox, SM Kathmann, JA Purton, MJ Gillan, A Michaelides Physical Chemistry Chemical Physics 14 (22), 7944-7949, 2012 | 72 | 2012 |
| Ab initio potentials for the calculation of the dynamical and elastic properties of α-quartz J Purton, R Jones, CRA Catlow, M Leslie Physics and Chemistry of Minerals 19 (6), 392-400, 1993 | 68 | 1993 |
| He incorporation and diffusion pathways in pure and defective zircon ZrSiO4: A density functional theory study I Saadoune, JA Purton, NH de Leeuw Chemical Geology 258 (3-4), 182-196, 2009 | 66 | 2009 |
| Isovalent trace element partitioning between minerals and melts: a computer simulation study JA Purton, NL Allan, JD Blundy, EA Wasserman Geochimica et Cosmochimica Acta 60 (24), 4977-4987, 1996 | 66 | 1996 |
| Simulation of mineral solid solutions at zero and high pressure using lattice statics, lattice dynamics and Monte Carlo methods IT Todorov, NL Allan, MY Lavrentiev, CL Freeman, CE Mohn, JA Purton Journal of Physics: Condensed Matter 16 (27), S2751, 2004 | 64 | 2004 |
| Computer modelling of metal-oxide interfaces J Purton, SC Parker, DW Bullett Journal of Physics: Condensed Matter 9 (27), 5709, 1997 | 62 | 1997 |
| Electronic structure and atomistic simulations of the ideal and defective surfaces of rutile J Purton, DW Bullett, PM Oliver, SC Parker Surface science 336 (1-2), 166-180, 1995 | 62 | 1995 |
| Monte Carlo and hybrid Monte Carlo/molecular dynamics approaches to order− disorder in alloys, oxides, and silicates JA Purton, GD Barrera, NL Allan, JD Blundy The Journal of Physical Chemistry B 102 (26), 5202-5207, 1998 | 61 | 1998 |
| LDF pseudopotential calculations of the α-quartz structure and hydrogarnet defect J Purton, R Jones, M Heggie, S Öberg, CRA Catlow Physics and chemistry of minerals 18, 389-392, 1992 | 56 | 1992 |
