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DMol3 Scientific References - 2002

  1. Basem Ali, Ian Dance, Marcia Scudder, and Don Craig,
    Dimorphs of (Ph4P)2[Cd2(SPh)6]: crystal packing analyses, and the interplay of intermolecular and intramolecular energies,
    Crystal Growth & Design
    , 2 (6), 601-607 (2002).

  2. Ian G. Dance, Philip A.W. Dean, Keith J. Fisher and Hugh H. Harris,
    Metal cyanide ions Mx(CN)y]+,- in the gas phase: M = Fe, Co, Ni, Zn, Cd, Hg, Fe+Ag, Co+Ag,
    Inorg. Chem.
    , 41 (13), 3560-3569 (2002).

  3. Ian Dance, Eric Wenger, and Hugh Harris,
    Towards rational syntheses of the elusive metallocarbohedrenes: density functional prescriptions for electronic and geometric structures,
    Chem. Eur. J
    ., 8 (15), 3497-3511 (2002).

  4. Anthony Day, Rodney J. Blanch, Alan P. Arnold, Susan Lorenzo, Gareth R. Lewis and Ian Dance,
    A Cucurbituril-based Gyroscane: a new supramolecular form,
    Angew. Chem., Int. Ed. Engl., 41, 275-277 (2002).

  5. N. Govind, J. Andzelm, K. Reindel and G. Fitzgerald,
    Zeolite-Catalyzed Hydrocarbon formation from methanol: Density Functional Simulations,
    Int. J. Mol. Sci., 2002, 3, 423.

  6. Catrin Hasselgren, Susan Jagner, and Ian Dance,
    Three-coordinate [Cu(II)X3]- (X = Cl, Br), trapped in a molecular crystal,
    Chem. Eur. J
    ., 8, 1269-1278 (2002).

  7. Andrew Horsfield, Elena Akhmatskaya, Ross Nobes, Jan Andzelm, George Fitzgerald, and Niranjan Govind,
    Density functional study of the stabilization of the Si(001) dimer vacancy by Ni,
    Phys. Rev. B 66, 085309 (2002).

  8. Phillip Jackson, Keith J. Fisher, Ian G. Dance, Gerald E. Gadd and Gary D. Willett,
    The Structure of Gas Phase Tin Oxide Ions Generated by Laser Ablation: a Combined Fourier Transform Mass Spectrometry and Density Functional Theory Study,
    J. Cluster Science
    , 13(2), 165-187 (2002).

  9. Sergio B. Legoas, Douglas S. Galvão, Varlei Rodrigues, and Daniel Ugarte,
    Origin of Anomalously Long Interatomic Distances in Suspended Gold Chains,
    Phys. Rev. Lett.
    , 2002, 88, 076105(4)

  10. A. Maiti, N. Govind, P. Kung, R. D. King-Smith, J. Miller, C. Zhang and G. Whitwell,
    Effect of surface phosphorus on the oxidative dehydrogenation of ethane- A first-principles investigation,
    J. Chem. Phys
    ., 117, 8080 (2002).

  11. M. Pivetta, F. Patthey, W.-D. Schneider, and B. Delley,
    Surface distribution of Cu adatoms deduced from work function measurements
    Phys. Rev. B 65(4) 045417(2002).

  12. Marcia Scudder and Ian Dance,
    Dimorphic intramolecular and intermolecular aryl motifs in symmetrical hexafaceted molecules (ArnX)3Y-(Z)-Y(XArn)3,
    Chem. Eur. J.
    8(23), 5456-5468 (2002).

  13. Shan-Ying Wang, Wenhui Duan, Dong-Liang Zhao, and Chong-Yu Wang,
    First-principles study of the stability of the icosahedral Ti13, Ti13-1, and Ti13+1 clusters,
    Phys. Rev. B 65, 165424 (2002).

  14. Shan-Ying Wang, Chong-Yu Wang, Jia-Hua Sun, Wen-Hui Duan, and Dong-Liang Zhao,
    Energetics and electronic structure of Re and Ta in the gamma phase of Ni-based superalloys,
    Phys. Rev. B 65, 035101 (2002).

  15. Ma Nu Yi, Keith J. Fisher, Ian G. Dance,
    The generation of gaseous [CoxOy]- clusters and their reactions with alcohols: formation of homoleptic alkoxides [Co4(OR)8]-,
    Int. J. Mass Spectrom.
    , 216, 155-168 (2002).

  16. Yu-Jun Zhao, W. T. Geng, A. J. Freeman, and B. Delley,
    Structural, electronic, and magnetic properties of alpha- and beta-MnAs: LDA and GGA investigations,
    Phys. Rev. B 65, 113202 (2002).

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