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John Purton
John Purton
Adresse e-mail validée de stfc.ac.uk
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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
1782003
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
1552003
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
1442000
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
1282014
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
1102000
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
1072003
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
882013
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
871997
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
852000
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
802002
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
732008
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
702012
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
671996
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
671993
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
652009
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
642004
Computer modelling of metal-oxide interfaces
J Purton, SC Parker, DW Bullett
Journal of Physics: Condensed Matter 9 (27), 5709, 1997
621997
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
621995
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
601998
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
541992
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