A summary of those papers available in electronic format can be found here...
Note that access is restricted to many of these for copyright reasons.

Atomistic simulation of M2CuO2F2+d [M=Ca, Sr], J.P. Hill, N.L. Allan and W.C. Mackrodt, Chem. Commun. 2703-2704 (1996)

Isovalent trace element partitioning between minerals and melts – a computer simulation study, J.A. Purton, N.L. Allan, J.D. Blundy and E.A. Wasserman, Geochimica et Cosmochimica Acta 60, 4977-4987 (1996)

The zero static internal stress approximation in lattice dynamics and the calculation of isotope effects on molar volumes, N.L. Allan, T.H.K. Barron and J.A.O. Bruno, J. Chem. Phys. 105, 8300-8303 (1996)

Momentum-space electron densities – localised orbitals in hydrocarbons, boranes and transition metal complexes, P.T. Measures, N.L. Allan, and D.L. Cooper, Int. J. Quant. Chem. 60, 579-592 (1996)

Direct evidence of O(p) holes in Li-doped NiO from Hartree-Fock calculations, W.C. Mackrodt, N.M. Harrison, V.R. Saunders, N.L. Allan and M.D. Towler, Chem. Phys. Lett. 250, 66-70 (1996)

Oxidation catalysts: A comparative simulation study of the lattice, defect and surface structure of the stannates ASnO3 (A=Ca, Sr and Ba) and SnO2, R.I. Hines, N.L. Allan and W.R. Flavell, J. Chem. Soc., Faraday Trans. 92, 2057-2063 (1996)

Potentials for B-metal compounds – the stannates ASnO3 (A=Ca, Sr and Ba) and SnO2, R.I Hines, N.L. Allan and W.R. Flavell, Phil. Mag. B73, 33-39 (1996)

K cemu je užitecné vedet jak rychle se pohybují elektrony v molekulách (Making use of how quickly electrons move in molecules), P.T. Measures, N.L. Allan and D.L. Cooper, Chem. Listy 90, 217-228 (1996)

Applications of momentum space similarity, P.T. Measures, K.A. Mort, N.L. Allan and D.L. Cooper, J. Comput. Aided Mol. Design 9, 331-340 (1995)

Localized electron behaviour within band theory: a Hartree-Fock description of MXMg1-XO (M=Mn,Ni), M.D. Towler, N.L. Allan, N.M. Harrison, V.R. Saunders and W.C. Mackrodt, J. Phys. Condensed Matter 7, 6231-6239 (1995)

Momentum-space electron densities and quantum molecular similarity, N.L. Allan and D.L. Cooper, Topics in Current Chemistry 173, 86-111 (1995)

Molecular similarity and momentum space, D.L. Cooper and N.L. Allan, in Molecular Similarity and Reactivity: From Quantum Chemical to Phenomenological Approaches, ed. R. Carbó, 31-55 (Kluwer Academic Publishers, 1995)

The interstitial electron model for metals - a critical appraisal, G.D. Barrera, N.L. Allan and T.H.K. Barron, J. Phys. Condensed Matter 6, 5609-5620 (1994)

An ab initio study of MnO and NiO, M.D. Towler, N.L. Allan, N.M. Harrison, V.R. Saunders, W.C. Mackrodt and E. Aprŕ, Phys. Rev. B50, 5041-5054 (1994)

Structural and defect properties of high TC oxides determined by atomistic lattice simulation, N.L. Allan, P.S. Baram, A. Gormezano and W.C. Mackrodt, J. Mat. Chem. 4, 817-824 (1994)

Density-functional theory and interionic potentials, N.L. Allan and W.C. Mackrodt, Phil. Mag. B69, 871-878 (1994)

Calculated pressure-induced phase transition in MgF2, N.L. Allan, R.I. Hines, M.D. Towler and W.C. Mackrodt, J. Chem. Phys. 100, 4710-4711 (1994)

Equations of state for polar solids at high pressures and elevated temperatures, M.D. Towler, R.I. Hines, N.L. Allan, M. Braithwaite and W.C. Mackrodt, in High Pressure Science and Technology, AIP Conf. Proc. 309, eds. S.C. Schmidt, J.W. Shaner, G.A. Samara, M. Ross, 129-132 (1994) (AIP Press, New York)

Oxygen interstitial defects in high TC oxides, N.L. Allan and W.C. Mackrodt, Mol. Simul. 12, 89-100 (1994)

Molecular similarity of anti-HIV phospholipids, D.L. Cooper, K.A. Mort, N.L. Allan, D. Kinchington and C. McGuigan, J. Am. Chem. Soc. 115, 12615-12616 (1993)

Calculated bulk and surface properties of sulphates, N.L. Allan, A.L. Rohl, D.H. Gay, R.J. Davey and W.C. Mackrodt, Faraday Discuss. 95, 273-281 (see also p. 46)(1993)

Simulation studies of structural and defect properties of high temperature superconducting materials, N.L. Allan and W.C. Mackrodt, Adv. Solid St Chem. 3, 221-270 (1993)

Ionic halides and oxides at high pressure - calculated Hugoniots, isotherms and thermal pressures, N.L. Allan, M. Braithwaite, D.L. Cooper, W.C. Mackrodt and B. Petch, J. Chem. Soc., Faraday Trans. 89, 4369-4374 (1993)

Ab initio Hartee-Fock calculations of CaO, VO, MnO and NiO, W.C. Mackrodt, N.M. Harrison, V.R. Saunders, N.L. Allan, M.D. Towler, E. Aprŕ and R. Dovesi, Phil. Mag. A68, 653-666 (1993)

Potential CFC replacements: tropospheric lifetimes of C3 hydrocarbons and hydrofluoroethers, D.L. Cooper, T.P. Cunningham, N.L. Allan and A. McCulloch, Atmos. Envir. 27A, 117-119 (1993)

Predicted lifetimes of hydrofluorocarbons (HFCs) and hydrofluoroethers (HFEs) from simple correlations, D.L. Cooper, T.P. Cunningham, N.L. Allan and A. McCulloch, in Kinetics and Mechanisms for the Halogenated Organic Compounds in the Troposphere, STEP-HALOCSIDE AFEAS Workshop Dublin 1993, 98-103 (University College Dublin, 1993)

A momentum-space approach to molecular similarity, N.L. Allan and D.L. Cooper, J. Chem. Info. Comp. Sci. 32, 587-590 (1992)

Polar solids at high pressure: NaF, N.L. Allan, M. Braithwaite, D.L. Cooper, W.C. Mackrodt and B. Petch, Mol. Simul. 9, 161-169 (1992)

The calculated behaviour of periclase (MgO) at high temperatures and pressures, N.L. Allan, M. Braithwaite, D.L. Cooper, W.C. Mackrodt and S.C. Wright, in Shock Compression of Condensed Matter 1991, eds. S.C. Schmidt, R.D. Dick, J.W. Forbes and O.G. Tasker, 53-57 (Elsevier Science Publishers B.V., 1992)

Differences between high TC oxides containing six-, five-, four- and two-fold coordinated copper, N.L. Allan, P.S. Baram, W.C. Mackrodt and M.J. Turner, Mol. Simul. 9, 115-128 (1992)

Molecular dissimilarity: A momentum-space criterion, D.L. Cooper and N.L. Allan, J. Am. Chem. Soc. 114, 4773-4776 (1992)

Tropospheric lifetimes of potential CFC replacements: rate coefficients for reaction with the hydroxyl radical, D.L. Cooper, T.P. Cunningham, N.L. Allan and A. McCulloch, Atmos. Envir. 26A, 1331-1334 (1992)

Atomistic lattice simulation of the ternary fluorides AMF3 (A=Li-Cs, M=Mg-Ba), N.L. Allan, M.J. Dayer, D.T. Kulp and W.C. Mackrodt, J. Mater. Chem. 1, 1035-1039 (1991)

Oxide ion migration in La2CuO4, N.L. Allan and W.C. Mackrodt, Phil. Mag. A64, 1129-1132 (1991)

Ionic solids at elevated temperatures and high pressures: MgO (periclase), N.L. Allan, M. Braithwaite, D.L. Cooper, W.C. Mackrodt and S.C. Wright, J. Chem. Phys. 95, 6792-6799 (1991)

The calculated crystal and defect chemistry of YBa2Cu3O6, N.L. Allan, M.J. Turner, A.L. McLean and W.C. Mackrodt, Ceram. Trans. 24, 277-284 (1991)

Hybrids and bond formation: Excursions in momentum space, D.L. Cooper, S.D. Loades and N.L. Allan, J. Mol. Struct. (Theochem) 229, 189-196 (1991)

Atomistic simulation of high TC oxides, N.L. Allan and W.C. Mackrodt, J. Am. Ceram. Soc. 73, 3175-3184 (1990)

Theoretical studies of fluorocarbons: III. Primary, secondary, tertiary and quaternary centres, D.L. Cooper, N.L. Allan and R.L. Powell, J. Fluorine Chem. 49, 421-432 (1990)

Reactions of chlorofluorocarbons with the hydroxyl radical, D.L. Cooper, N.L. Allan and A. McCulloch, Atmos. Envir. 24A, 2417-2419; 2703 (1990)

Structural and energetic aspects of defects in high TC oxides from atomistic lattice simulations, N.L. Allan and W.C. Mackrodt, J. Chem. Faraday Trans. 86, 1227-1232 (1990)

Theoretical studies of fluorocarbons: II. Fluorine and chlorine substituted alkanes, D.L. Cooper, S.C. Wright, N.L. Allan and N. Winterton J. Fluorine Chem. 47, 487-507 (1990)

Theoretical studies of fluorocarbons: I. Small perfluoroalkane molecules, D.L. Cooper, N.L. Allan and R.L. Powell, J. Fluorine Chem. 46, 317-337 (1990)

The practical calculation of interionic potentials in solids using electron gas theory, N.L. Allan, D.L. Cooper and W.C. Mackrodt, Mol. Simul. 4, 269-283 (1990)

Atomistic lattice simulation of high TC oxides, N.L. Allan and W.C. Mackrodt J. Comput. Aided Mol. Design 3, 299-309 (1989)

Defect chemistry of La2CuO4, Nd2CuO4 and Pr2CuO4 doped by tetravalent cations: relevance to high TC behaviour, N.L. Allan and W.C. Mackrodt. Phil. Mag. Lett. 60, 183-186 (1989)

Momentum space studies of large polyenes, D.L. Cooper, N.L. Allan and P.J. Grout, J. Chem. Soc., Faraday Trans. 2 85, 1519-1529 (1989)

A novel definition of molecular similarity, D.L. Cooper and N.L. Allan, J. Comput. Aided Mol. Design 3, 253-259 (1989)

Calculated lattice and dynamic properties and defect chemistry of ternary and quaternary cuprates related to high TC superconductivity, N.L. Allan and W.C. Mackrodt, J. Chem. Soc., Faraday Trans. 2 85, 385-405 (1989)

Calculated surface phonon densities of states of ionic oxides and fluorides, N.L. Allan and W.C. Mackrodt, J. Phys. Condensed Matter 1, SB189-SB190 (1989)

Calculated surface properties of high TC oxides, N.L. Allan, P. Kenway, W.C. Mackrodt and S.C. Parker, J. Phys. Condensed Matter 1, SB119-SB122 (1989)

Calculated lattice and defect properties of ternary cuprates, M2CuO3 (M=Ca,Sr): relationship to La2CuO4 and high TC superconductivity, N.L. Allan, J.M. Lawton and W.C. Mackrodt, J. Phys. Condensed Matter 1, 2657-2668 (1989)

A comparison of the calculated lattice and defect structures of La2CuO4, Pr2CuO4, Nd2CuO4, Y2CuO4, Al2CuO4 and La2NiO4: relationship to high TC superconductivity, N.L. Allan, J.M. Lawton and W.C. Mackrodt, Phil. Mag. B59, 191-206 (1989)

The calculated defect properties of La2CuO4 related to high TC superconductivity, N.L. Allan and W.C. Mackrodt, Phil. Mag. A58, 555-569 (1988)

Lattice and defect properties of La2CuO4, Pr2CuO4, Nd2CuO4 and Al2CuO4 related to high TC superconductivity, N.L. Allan and W.C. Mackrodt, in Ceramic Superconductors II, ed. M.F. Yan, 115-124 (The American Ceramic Society Inc. 1988)

Atomistic lattice calculations of the defect properties of La2CuO4 related to high TC superconductivity, N.L. Allan and W.C. Mackrodt, Mat. Res. Symp. Proc. 99, 797-800 (1988)

Topological partitioning of electron densities from spin-coupled wavefunctions, D.L. Cooper and N.L. Allan, Chem. Phys. Lett. 150, 287-293 (1988)

Calculated point defect entropies in MgO, N.L. Allan, M. Leslie and W.C. Mackrodt, Adv. Ceram. 23, 257-271 (1987)

Local density approximations and momentum space properties in light molecules and ionic solids, N.L. Allan and D.L. Cooper, J. Chem. Soc., Faraday Trans. 2 83, 1675-1687 (1987)

The interpretation of binary (e,2e) spectroscopy using spin-coupled theory, N.L. Allan, D.L. Cooper, J. Gerratt and M. Raimondi, J. Electron Spect. Relat. Phenom. 42, 127-148 (1987)

Bond formation in momentum space, D.L. Cooper and N.L. Allan, J. Chem. Soc., Faraday Trans. 2 83, 449-460 (1987)

Momentum space properties and local density approximations in small molecules: a critical appraisal, N.L. Allan and D.L. Cooper, J. Chem. Phys. 84, 5594-5605 (1986)

The gradient expansions of the kinetic energy and the mean momentum for light diatomic molecules, N.L. Allan, C.G. West, D.L. Cooper, P.J. Grout and N.H. March, J. Chem. Phys. 83, 4562-4564 (1985)

Local density approximations to moments of momentum of diatomic molecules with Hartree-Fock-Roothaan quality electron distributions, N.L. Allan, D.L. Cooper, C.G. West, P.J. Grout and N.H. March, J. Chem. Phys. 83, 239-240 (1985)

Compton Profile, (e,2e) studies and ‘Atoms in molecules’, N.L. Allan and N.H. March, Int. J. Quant. Chem. 17S, 227-240 (1983)



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