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2009 and Coming Soon

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QSAR using momentum-space and trivial feature count descriptors - an application to Tetrahymena pyriformis toxicity, J.H. Al-Fahemi, D.L. Cooper and N.L. Allan, J. Mol. Struct. (Theochem) in press, (2009)

Prediction of toxicity to chorella vulgaris and the use of momentum space descriptors, J.H. Al-Fahemi, D.L. Cooper and N.L. Allan, Croatica Chemica 82, (2009)

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Atomistic Simulation of the Mechanisms of Noble Gas Incorporation in Minerals, Z. Du, N.L. Allan, J.D. Blundy, J.A. Purton and R.A. Brooker, Geochimica et Cosmochimica Acta 72, 554-573 (2008)

A Theoretical Study of Ultra-Thin Films with the Wurtzite and Zinc Blende Structures, F. Claeyssens, C.L. Freeman, N.L. Allan and J.H. Harding, Mat. Res. Symp. Proc. 1035E, Warrendale, PA, 2007, 1035-L09-08

Vibrational analysis of per-fluorinated-triamantane, J.N. Hart, P.W. May, N.L. Allan, J.E.P. Dahl, S. Liu, R.M.K. Carlson and J.L. Adcock, Chem. Phys. Lett. 460, 237-240 (2008)

Think locally – linking structure, thermodynamics and transport in grossly non-stoichiometric compounds and solid solutions, N.L. Allan, S. Stølen and C.E.Mohn, J. Mat. Chem. 14, 4124-4132 (2008) Invited Highlight article

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Ba2In2O4(OH)2: Proton sites, disorder and vibrational properties, J-R. Martinez, C.E. Mohn, S. Stølen and N.L. Allan, J. Solid State Chem. 180, 3388-3392 (2007)

Investigating the utility of momentum-space descriptors for predicting blood–brain barrier penetration, J.H. Al-Fahemi, D.L. Cooper and N.L. Allan, J. Mol. Graph. Model. 26, 607–612 (2007)

Monte Carlo simulation of GaN/AlN and AlN/InN mixtures, J.A. Purton, M. Yu. Lavrentiev and N.L. Allan, Mat. Chem. Phys. 105, 179-184 (2007)

Corner- versus face-sharing octahedra in AMnO3 perovskites (A=Ca, Sr and Ba), R. Søndenå, S. Stølen, P. Ravindran, T. Grande and N.L. Allan, Phys. Rev. B 75, 184105 (2007)

Use of massively parallel molecular dynamics simulations for radiation damage in pyrochlores, I.T. Todorov, N.L. Allan, J.A. Purton, M.T. Dove and W. Smith, J. Mat. Sci. 42, 1920-1930 (2007)

Activity-composition relations in the system CaCO3-MgCO3 predicted from static structure energy calculations and Monte Carlo simulations, V.L. Vinograd, B.P. Burton, J.D. Gale, N.L. Allan and B. Winkler, Geochimica et Cosmochimica Acta 71, 974-983 (2007)

Modelling of wetting – a study of nanowetting at rough and heterogeneous surfaces, M. Lundgren, N.L. Allan and T. Cosgrove, Langmuir 23, 1187-1194 (2007) featured on the cover

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Local cation environments in the pyrope-grossular Mg3Al2Si3O12–Ca3Al2Si3O12 garnet solid solution, C.L. Freeman, N.L. Allan and W. van Westrenen, Phys. Rev. B 74, 134203 (2006)

Structural forms of fluorides in bone tissue of animals under chronic fluoride intoxication, S.P. Gabuda, A.A. Gaidash, S.G. Kozlova and N.L. Allan, J. Struct. Chem. 47, 258-266 (2006)

Raman spectroscopy of nanocrystalline diamond: An ab initio approach, J. Filik, J.N. Harvey, N.L. Allan, P.W. May, J.E.P. Dahl, S. Liu and R.M.K. Carlson, Phys. Rev. B 74, 035423 (2006)

Raman Spectroscopy of diamondoids, J. Filik, J.N. Harvey, N.L. Allan, P.W. May, J.E.P. Dahl, S. Liu and R.M.K. Carlson, Spectrochimica Acta 64, 681-692 (2006)

Atomistic simulations of surface diffusion and segregation in ceramics, M.Yu. Lavrentiev, N.L. Allan, J.H. Harding, D.J. Harris and J.A. Purton, Comput. Mater. Sci 36, 54-59 (2006)

Monte Carlo simulation of segregation in ceramic thin films: Comparison of the MgO/MnO {100} and {210} surfaces, J.A. Purton and N.L. Allan, J. Crystal Growth 294, 130-136 (2006)

Beyond the point defect limit: simulation for solid solutions and highly disordered systems, N.L. Allan, G.D. Barrera, M.Yu. Lavrentiev, C.L. Freeman, I.T.. Todorov and J.A. Purton, Comput. Mater. Sci 36, 42-48 (2006)

Thin films of würtzite materials – AlN vs. AlP, C.L. Freeman, F. Claeyssens, N.L. Allan, and J.H. Harding, J. Crystal Growth 294, 111-117 (2006)

Graphitic Nanofilms as Precursors to Wurtzite Films: Theory, C.L. Freeman, F. Claeyssens, N.L. Allan, and J.H. Harding, Phys. Rev. Lett. 96, 066102 (2006)

Simulation of radiation damage in gadolinium pyrochlores, I.T. Todorov, J.A. Purton, N.L. Allan and M.T. Dove, J. Phys. Condensed Matter 18, 2217-2234 (2006)

Sr and Ga-substituted Ba2In2O5: ionic conductivity and the calculated potential energy surface, C.E. Mohn, N.L. Allan and S. Stølen, Solid State Ionics B 109, 12362-12365 (2006)

Computer simulation of mineral solid solutions, J.A. Purton, N. L. Allan, M. Yu. Lavrentiev, I.T. Todorov and C.L. Freeman, Chem. Geol. 225, 336-346 (2006)

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The quantitative use of momentum-space descriptors, J.H. Al-Fahemi, D.L. Cooper and N.L. Allan, Chem. Phys. Lett. 416, 376-380 (2005)

Monte Carlo simulation of segregation in ceramic thin films: MgO/MnO, J.A. Purton, M.Yu. Lavrentiev, N.L. Allan and I.T. Todorov, Phys. Chem., Chem. Phys. 7, 3601-3604 (2005)

MgO addimer diffusion on MgO(100): a comparison of ab initio and empirical models, G. Henkelman, B.P. Uberuaga, D.J. Harris, J.H. Harding and N.L. Allan, Phys. Rev. B 72 , 115437 (2005)

Strikingly long C•••C distances in 1,2-disubstituted ortho-carboranes and their dianions, J.M. Oliva, N.L. Allan, P. v. R. Schleyer, C. Viñas and F. Teixidor, J. Am. Chem. Soc. B 127, 12362-12365 (2005)

The topography of the potential energy hypersurface and criteria for fast-ion-conduction in perovskite-related A2B2O5 oxides, S. Stølen, C.E. Mohn, P. Ravindran and N.L. Allan, J. Phys. Chem. B 109, 12362-12365 (2005)

Similarity in silicate chemistry: trace elements in garnet solid solutions, C.L. Freeman, M.Yu. Lavrentiev, N.L. Allan, J.A. Purton and W. van Westrenen, J. Mol. Struct. (Theochem) 727, 57-61 (2005)

The use of momentum-space descriptors for predicting octanol-water partition coefficients, J.H. Al-Fahemi, D.L. Cooper and N.L. Allan, J. Mol. Struct. (Theochem) 727, 199-204 (2005)

Surface diffusion and surface growth in nanofilms of mixed rocksalt oxides, D. J. Harris, T. S. Farrow, J. H. Harding, M. Yu. Lavrentiev, N. L. Allan, W. Smith and J. A. Purton, Phys. Chem., Chem. Phys. 7, 1839-1844 (2005) featured on the cover

Size mismatch effects in oxide solid solutions using Monte Carlo and configurational averaging, C.E. Mohn, M.Yu. Lavrentiev, N.L. Allan, E. Bakken and S. Stølen, Phys. Chem., Chem. Phys. 7, 1127-1135 (2005)

Negative thermal expansion , G.D. Barrera, J.A.O. Bruno, T.H.K. Barron and N.L. Allan, J. Phys. Condensed Matter 17, R217-R252 (2005)

Order in the disordered state: local structural entities in the fast ion conductor Ba2In2O5, C.E. Mohn, N.L. Allan. C.L. Freeman, P. Ravindran and S. Stølen, J. Solid State. Chem. 178, 346-355 (2005)

Monte Carlo simulation of GaN/InN mixtures, J.A. Purton, M.Yu. Lavrentiev and N.L. Allan, J. Mater. Chem. 15, 785-790 (2005)

Growth of ZnO thin films – experiment and theory, F. Claeyssens, C.L. Freeman, N.L. Allan, Y. Sun, M.N.R. Ashfold and J.H. Harding, J. Mater. Chem. 15, 139-148 (2005)

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Phosphorus Carbides: Theory and Experiment, F. Claeyssens, G.M. Fuge, N.L. Allan, P.W. May and M.N.R. Ashfold, Dalton Trans. 3085-3092 (2004)

Simulating surface diffusion and surface growth in ceramics structure, M. Yu. Lavrentiev, D.J. Harris. J.H. Harding, N.L. Allan and J.A. Purton, Dalton Trans. 3071-3075 (2004)

Simulation of mineral solid solutions at zero and high pressure using lattice statics, lattice dynamics and Monte Carlo methods, I.T. Todorov, N.L. Allan, M. Yu. Lavrentiev, C.L. Freeman, C.E. Mohn and J.A. Purton, J. Phys. Condensed Matter, 16, S2751-S2770 (2004) Selected as one of the top 10 papers published in J. Phys. Condensed Matter in 2004

Phosphorus carbide thin films: experiment and theory, F. Claeyssens, G.M. Fuge, N.L. Allan, P.W. May, S.R.J. Pearce and M.N.R. Ashfold, Appl. Phys. A 79, 1237-1241 (2004)

Collective ionic motion in oxide fast-ion-conductors, C.E. Mohn, N.L. Allan, C.L. Freeman, P. Ravindran and S. Stølen, Phys. Chem., Chem. Phys. 6, 3052-3055 (2004)

Exchange mechanisms in the surface diffusion of oxides, D.J. Harris, J.H. Harding, M. Lavrentiev, N.L. Allan and J.A. Purton, J. Phys. Condensed Matter, 16, L187-L192 (2004) Selected as one of the top 10 papers published in J. Phys. Condensed Matter in 2004

Quasiharmonic free energy and derivatives for many-body interactions: the embedded atom method, E.P. Isoardi, N.L. Allan and G.D. Barrera, Phys. Rev. B 69 , 024303 (2004)

Simulating surface diffusion and growth in ceramics using hyperdynamics and Kinetic Monte Carlo techniques, M. Yu. Lavrentiev, N.L. Allan, J.H. Harding, D.J. Harris and J.A. Purton, in Proceedings of the 3rd International Conference "Computational Modeling and Simulation of Materials", Acireale, Sicily Vol. A 497-505 (2004) (Techna Press, Faenza, Italy)

Atomistic simulation of the defect chemistry of high-Tc superconductors, N.L. Allan, in Proceedings of the 3rd International Conference "Computational Modeling and Simulation of Materials", Acireale, Sicily Vol. A 821-832 (2004) (Techna Press, Faenza, Italy)

Crystal growth of zinc oxide and the rôle of polar surfaces – theory and experiment, F. Claeyssens, C.L. Freeman, N.L. Allan, G.M. Fuge, S.J. Henley, Y. Sun, M.N.R. Ashfold and J.H. Harding, in Proceedings of the 3rd International Conference "Computational Modeling and Simulation of Materials", Acireale, Sicily Vol. B 143-150 (2004) (Techna Press, Faenza, Italy)

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Ab initio predictions of ferroelectric ternary fluorides with the LiNbO3 structure, F. Claeyssens, J.M. Oliva, D. Sánchez-Portal and N.L. Allan, Chem. Commun. 2440-2441 (2003)

Binary phosphorus-carbon compounds: the series P4C3+8n, F. Claeyssens, J.M. Oliva, P.W. May and N.L. Allan, Int. J. Quant. Chem. 95, 546-553 (2003)

Ordering in spinels - a Monte Carlo study, M. Yu. Lavrentiev, J.A. Purton and N.L. Allan, Am. Miner. 88, 1522-1531 (2003) See also 89, 1149 (2004)

Thermodynamics and materials modelling, N.L. Allan, ch. 11 (pp. 337-377) in Chemical Thermodynamics of Materials, S. Stølen and T. Grande (John Wiley, 2003)

Atomistic simulation of mineral-melt trace-element partitioning, N.L. Allan, Z. Du, M. Yu. Lavrentiev, J.D. Blundy, J.A. Purton and W. van Westrenen, Phys. Earth. Planet. Inter. 139, 93-111 (2003)

Atomistic simulations of trace element incorporation into the large site of MgSiO3 and CaSiO3, A. Corgne, N.L. Allan and B.J. Wood, Phys. Earth. Planet. Inter. 139, 113-127 (2003)

Structure-property relationships and momentum space quantities: Hammett σ-constants, Ll. Amat, R. Carbó-Dorca, D.L. Cooper, N.L. Allan and R. Ponec, Mol. Phys. 101, 3159-3162 (2003)

Molecular dynamics study of wetting of a pillar surface, M. Lundgren, N.L. Allan, T. Cosgrove and N. George, Langmuir 19, 7127-7129 (2003)

The 'zero charge' partitioning behaviour of noble gases during mantle melting, R.A. Brooker, Z. Du, J.D. Blundy, S.P. Kelley, M. Yu. Lavrentiev, N.L. Allan and J.A. Purton, Nature 423, 738-741 (2003)

Trace-element incorporation into pyrope-grossular solid solutions: an atomistic simulation study, W. van Westrenen, N.L. Allan, J.D. Blundy, M. Yu. Lavrentiev, B.R. Lucas and J.A. Purton, Phys. Chem. Minerals. 30, 217-229 (2003)

Beyond the point-defect limit: solid solutions, phase diagrams and trace-element partitioning, M. Yu. Lavrentiev, N.L.Allan and J.A. Purton, Phys. Chem., Chem. Phys. 5, 2190-2196 (2003)

Order-disorder in grossly non-stoichiometric SrFeO2.5 - a simulation study, E. Bakken, N.L. Allan, T.H.K. Barron, C.E. Mohn, I.T. Todorov and S. Stølen, Phys. Chem., Chem. Phys. 5, 2237-2243 (2003)

Dopant incorporation into garnet solid solutions - a breakdown of Goldschmidt's first rule, W. van Westrenen, N.L. Allan, J.D. Blundy, M. Yu. Lavrentiev, B.R. Lucas and J.A. Purton, Chem. Commun. , 786-787 (2003)

Semigrand canonical ensemble simulations of the phase diagrams of alloys, F.M. Marquez, C. Cienfuegos, B.K. Pongsai, M. Yu. Lavrentiev, N.L. Allan, J.A. Purton and G.D. Barrera, Model. Simul. Mat. Sci. Eng. 11, 115-126 (2003)

Classification of Reaction Pathways via Momentum-Space and Quantum Molecular Similarity Measures, Ll. Amat, R. Carbó-Dorca, D.L. Cooper and N.L. Allan, Chem. Phys. Lett. 367, 207-213 (2003)

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Wetting of Water and Water/Ethanol Droplets on a Non-Polar Surface: A Molecular Dynamics Study, M. Lundgren, N.L. Allan, T. Cosgrove and N. George, Langmuir 18, 10462-10466 (2002)

Thermodynamic representations for solid/melt systems at high pressure and temperature, M. Braithwaite, C.E. Sims and N.L. Allan, in Shock Compression of Condensed Matter-2001, eds. M. Furnish, N.N. Thadhani and Y. Horie, 185-188 (2002) (AIP Press, New York)

Solid phosphorus carbide?, F. Claeyssens, N.L. Allan, P.W. May, J.M. Oliva and P. Ordejón Chem. Commun., 2494-2495 (2002) See also (sorry) erratum.

Displacement cascades in Gd2Ti2O7 and Gd2Zr2O7: a molecular dynamics study, J. A. Purton and N.L. Allan, J. Mat. Chem. 12, 2923-2926 (2002)

Thermodynamic representations for solid products in ideal detonation predictions, M. Braithwaite and N.L. Allan, in Proceedings of the 12th International Detonation Symposium (San Diego, California), August 11th-16th 2002, ONR 333-05-02.

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Vibrational energies and thermal expansion of layered compounds: MgCl2, M.R. Soriano, G.D. Barrera and N.L. Allan, Chem. Phys. Lett. 350, 543–550 (2001)

Trace element incorporation in minerals and melts, N.L. Allan, J.D. Blundy, J.A. Purton, M. Yu. Lavrentiev and B.J. Wood, chapter 11 (pp. 251–302) in Solid Solutions in Silicate and Oxide Systems, ed. C.A. Geiger (volume 3 of the European Mineralogical Union Notes in Mineralogy, series editors G. Papp and T.G. Weiszburg, Eötvös University Press, Budapest, 2001)

Evaluation of thermodynamic properties of solids by quasiharmonic lattice dynamics, N.L. Allan, G.D. Barrera, T.H.K. Barron and M.B. Taylor, Int. J. Thermophysics 22, 535–546 (2001)

Thermoelastic fluctuations in solids, T.H.K. Barron and A. Padmaja, Int. J. Thermophysics 22, 1201–1213 (2001)

Interpreting modern valence bond theory with momentum-space quantum similarity and with pair density analysis, D.L. Cooper, N.L. Allan and P.B. Karadakov, chapter 11 (pp. 169–185) in Fundamentals of Molecular Similarity, eds. R. Carbó-Dorca, X. Gironés and P. Mezey (Kluwer–Plenum, New York, 2001)

Ab initio calculation of phase diagrams of oxides, M. Yu. Lavrentiev, N.L. Allan, G.D. Barrera, and J.A. Purton, J. Phys. Chem. B 105, 3594-3599 (2001)

Free energy of solid solutions and phase diagrams via quasiharmonic lattice dynamics, N.L. Allan, G.D. Barrera, R.M. Fracchia, M. Yu. Lavrentiev, M.B. Taylor, I.T. Todorov and J.A. Purton, Phys. Rev. B 63, 094203 (2001)

Ab initio calculation of phase diagrams of ceramics and minerals, N.L. Allan, G.D. Barrera, M. Yu. Lavrentiev, I.T. Todorov and J.A. Purton, J. Mat. Chem. 11, 63-68 (2001)

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Sputtering of grains in C-type shocks, P.W. May, G. Pineau des Forets, D.R. Flower, D. Field, N.L. Allan and J.A. Purton, Mon. Not. R. Astron. Soc. 318, 809-816 (2000)

Computer simulation of water molecules at kaolinite and silica surfaces, M.R. Warne, N.L. Allan and T. Cosgrove, Phys. Chem., Chem. Phys. 2, 3663-3668 (2000)

Computer simulation of high-temperature forsterite-melt partitioning, J.A. Purton, J.D. Blundy and N.L. Allan, Am. Miner. 85, 1087-1091 (2000)

Configurational lattice dynamics and hybrid Monte Carlo approaches to thermodynamic properties of solid solutions, N.L. Allan, G.D. Barrera, R.M. Fracchia, B.K. Pongsai and J.A. Purton, J. Mol. Struct. (Theochem) 506, 45-53 (2000)

Atomistic simulation of trace-element incorporation into garnets - comparison with experimental garnet-melt partitioning data, W. van Westrenen, N.L. Allan, J.D. Blundy, J.A. Purton and B.J. Wood, Geochimica Cosmochimica Acta 64, 1629-1639 (2000)

Ionic solids at elevated temperatures and/or high pressures: lattice dynamics, molecular dynamics, Monte Carlo and ab initio studies, N.L. Allan, G.D. Barrera, J.A. Purton, C.E. Sims and M.B. Taylor, Phys. Chem., Chem. Phys. 2, 1099-1111 (2000) (invited feature article)

Simple refinements of Brillouin zone integration, J.A.O. Bruno, N.L. Allan and T.H.K. Barron, J. Phys. Condensed Matter, 12, 549-558 (2000)

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Heat Capacity and Thermal Expansion at Low Temperatures, T.H.K. Barron and G.K. White, New York: Kluwer Academic/Plenum Publishers (1999)
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A study of the electronic, magnetic, structural and dynamic properties of low-dimensional NiO on MgO(100) surfaces , W.C. Mackrodt, C. Noguera and N.L. Allan, Faraday Discuss. 114, 105-127 (1999)

Thermodynamics of solid solutions via lattice dynamics and hybrid Monte Carlo simulations, R.M. Fracchia, J.A. Purton, N.L. Allan, T.H.K. Barron, G.D. Barrera and J.D. Blundy, Rad. Eff. Def. Solids 151, 197-202 (1999)

Change in bulk modulus at the B1-B2 phase transition, C.E. Sims, N.L. Allan and T.H.K. Barron, Phys. Rev. B 60, 2968-2971 (1999)

Phase transitions in disordered solids via hybrid Monte Carlo: the orthorhombic to cubic phase transition in (Mg,Mn)SiO3 perovskite, J.A. Purton, N.L. Allan and J.D. Blundy, Chem. Commun., 707-708 (1999)

Quasiharmonic Free Energy and Derivatives for Slabs: Oxide Surfaces at Elevated Temperatures, M.B. Taylor, C.E. Sims, G.D. Barrera, N.L. Allan and W.C. Mackrodt, Phys. Rev. B 59, 6742-6751 (1999)

Quasiharmonic Free Energy and Derivatives for Three-body interactions, M.B. Taylor, J.A.O. Bruno, N.L. Allan and G.D. Barrera, Phys. Rev. B 59, 353-363 (1999)

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Thermal Expansion of Polymers: Mechanisms in Orthorhombic Polyethylene, J.A.O. Bruno, N.L. Allan, T.H.K. Barron and A.D. Turner, Phys. Rev. B 58, 8416-8427 (1998)

Monte Carlo and hybrid Monte Carlo/molecular dynamics approaches to order-disorder in alloys, oxides and silicates, J.A. Purton, G.D. Barrera, N.L. Allan and J.D. Blundy, J. Phys. Chem. B 102, 5202-5207 (1998)

Quantum molecular similarity via momentum-space indices, N.L. Allan and D.L. Cooper, J. Math. Chem. 23, 51-60 (1998)

Thermodynamics and mechanism of the B1-B2 phase transition in Group-1 halides and Group-2 oxides, C.E. Sims, G.D. Barrera, N.L. Allan and W.C. Mackrodt, Phys. Rev. B 57, 11164-11172 (1998)

Generalised Theory of Thermal Expansion of Solids, T.H.K. Barron, chapter 1, pp. 1-104 in R.E. Taylor Thermal Expansion of Solids , Vol. I-4 in the CINDAS Data Series on Material Properties, ed. C.Y. Ho (Materials Park,OH:ASM International), 1998

A first-principles Hartree-Fock description of MnO at high pressures, W.C. Mackrodt, E.-A. Williamson, D. Williams and N.L. Allan, Phil. Mag. B 77, 1063-1075 (1998)

A quantum molecular similarity approach to anti-HIV activity, P.T. Measures, K.A. Mort, D.L. Cooper and N.L. Allan, J. Mol. Struct.(Theochem) 423, 113-123 (1998)

Hybrid Monte Carlo and lattice dynamics simulations: the enthalpy of mixing of binary oxides, J.A. Purton, J.D. Blundy, M.B. Taylor, G.D. Barrera and N.L. Allan, Chem. Commun. 627-628 (1998)

Lithium oxide and superionic behaviour - a study using potentials from ab initio calculations, R.M. Fracchia, G.D. Barrera, N.L. Allan, T.H.K. Barron and W.C. Mackrodt, J. Phys. Chem. Solids 59, 435-445 (1998)

SHELL - a code for lattice dynamics and structure optimisation of ionic crystals, M.B. Taylor, G.D. Barrera, N.L. Allan, T.H.K. Barron and W.C. Mackrodt, Comp. Phys. Comm. 109, 135-243 (1998)

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The free energy of formation of defects in polar solids, M.B. Taylor, G.D. Barrera, N.L. Allan, T.H.K. Barron and W.C. Mackrodt, Faraday Discuss. 106, 377-387 (1997); see also p. 120,402,406,407,506.

Free-energy derivatives and structure optimization within quasiharmonic lattice dynamics, M.B. Taylor, G.D. Barrera, N.L. Allan and T.H.K.Barron, Phys. Rev. B 56, 14380-14390 (1997)

Ionic solids at elevated temperatures and high pressures: MgF2, G.D. Barrera, M.B. Taylor, N.L. Allan, T.H.K. Barron, L.N. Kantorovich and W.C. Mackrodt, J. Chem. Phys. 107, 4337-4344 (1997)

Impurity cations in the bulk and the {001} surface of muscovite, J.A. Purton, N.L. Allan and J.D. Blundy, J. Mat. Chem. 7, 1947-1951 (1997)

Calculated solution energies of heterovalent cations in forsterite and diopside: implications for trace element partitioning, J.A. Purton, N.L. Allan and J.D. Blundy, Geochimica et Cosmochimica Acta 61, 3927-3936 (1997)

The stability of polymorphs of MgCl2 - an ab initio study, G.D. Barrera, N.L. Allan and M.R. Soriano, Chem. Phys. Lett. 278, 267-271 (1997)

An ab initio Hartree-Fock study of the magnetic states of the polymorphs of MnS, R.I. Hines, N.L. Allan, G.S. Bell and W.C. Mackrodt, J. Phys. Condensed Matter 9, 7105-7118 (1997)

First principles calculations of solute-hole interactions in the high-TC oxyfluoride superconductor Sr2CuO2F2, W.C. Mackrodt, H.J. Gotsis and N.L. Allan, Ber. Bunsenges. Phys. Chem. 101, 1242-1244 (1997) (preprint only)

Momentum-space similarity - some recent applications, P.T. Measures, N.L. Allan and D.L. Cooper, Advances in Molecular Similarity 1, 61-87 (1997)

High TC superconductors, N.L. Allan and W.C. Mackrodt, ch. 10 (pp. 241-268) in Computer Modelling in Inorganic Crystallography, ed. C.R.A. Catlow (Academic Press, 1997)

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