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DMol3 Scientific References - 2001

  1. J. Andzelm, R. D. King-Smith, G. FItzgerald,
    Geometry optimization of solids using delocalized internal coordinates
    Chem. Phys. Lett. 335 (2001)

  2. Bartolotti, L. J.; Pedersen, L. G.; Meyer, T. J,
    Quantum Mechanical Study of the Oxidation Pathway of the Oxygen-Evolving Catalyst, [(bpy)2(H2O)RuIII-O-RuIII(H2O)(bpy)2]+4
    International Journal of Quantum Chemistry, 2001, vol. 83, no. 3/4, pp. 143-149

  3. Bromley, S. T.; Sankar, G.; Catlow, C. R.; Maschmeyer, T.; Johnson, B. F.; Thomas, J. M.
    New insights into the structure of supported bimetallic nanocluster catalysts prepared from carbonylated precursors: a combined density functional theory and EXAFS study
    Chemical Physics Letters, 2001, vol. 340, no. ER5-6, pp. 524-530

  4. Cora, F.; Catlow, C. R.; D`Ercole, A.,
    Acid and redox properties of Co-substituted aluminium ALPOs
    Journal of Molecular Catalysis A Chemical, 2001, vol. 166, no. ER1, pp. 87-99 .

  5. Geng, W. T.; Zhao, Y.-J.; Freeman, A. J.; Delley, B
    Atomic displacements as a Sigma3(111) grain boundary in BaTiO3: A first-principles determination
    Physical Review, 2001, vol. 63, no. 6, pp. 060101(R).

  6. Hugh Harris and Ian Dance,
    The Geometric and Electronic Structures of Niobium Carbon Clusters,
    The Journal of Physical Chemistry A
    , 105(13), 3340-3358 (2001).

  7. Hugh Harris, Keith Fisher and Ian Dance,
    Coordination and Dehydrogenation of PH3 by 23 Transition Metal Ions in the Gas Phase: FTICR Experiments and Density Functional Interpretations,
    Inorg. Chem., 40, 6972-6982 (2001).

  8. Susan Lorenzo, Anthony Day, Don Craig, Rodney Blanch, Alan Arnold and Ian Dance,
    The first endoannular metal halide-cucurbituril: cis-SnCl4(OH2)2@cucurbit[7]uril,
    ., 2001, 49, 1-7.

  9. Maiti, A.,
    Application of Carbon Nanotubes as Electromechanical Sensors - Results from First-Principles Simulations,
    Phys. Stat. Sol. B 226, 87 (2001).

  10. Munakata, H., Oumi, Y., and Miyamoto, A.,
    A DFT Study on Peroxo-Complex in Titanosilicate Catalyst: Hydrogen Peroxide Activation on Titanosilicate-1 Catalyst and Reaction Mechanism for Catalytic Olefin Epoxidation and for Hydroxylamine Formation from Amonia,
    J. Phys. Chem. B
    105 (2001) 3493

  11. Siodmiak, M., Govind, N., Andzelm, J., Tanpipat, N., Frenking, G., and Korkin, A.,
    Theoretical Study of Hydrogen adsorption and diffusion on TiN(100) Surface,
    Phys. Stat. Sol. (b)
    226, 29, 2001.

  12. Tyrrell, J., Kar, T., Bartolotti, L. J.,
    A Study of the Mechanism of the Reaction between Ozone and the Chlorine Atom Using Density Functional Theory
    Journal of Physical Chemistry A, 2001, vol. 105, no. 16, pp. 4065-4070.

  13. MaNu Yi, Keith Fisher and Ian Dance,
    The formation, reactions and structures of binary cobalt phosphide clusters [CoxPy]- in the gas phase,
    New J. Chem.
    , 25, 73-82 (2001).

  14. Yu-Jun Zhao, W. T. Geng, A. J. Freeman, and T. Oguchi,
    Magnetism of chalcopyrite semiconductors: Cd1 - xMnxGeP2,
    Phys. Rev. B 63, 201202 (2001)

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