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DMol3 Scientific References - 2000

  1. Mu-Hyun Baik, Tom Ziegler, Cynthia K. Schauer
    Density Functional Theory Study of Redox Pairs. 1. Dinuclear Iron Complexes That Undergo Multielectron Redox Reactions Accompanied by Reversible Structural Change
    J. Am. Chem. Soc. 2000, 122, 9143-9154.

  2. Bromley, S.T., French, S.A., Sokol, A.A., Sushko, P.V., and Catlow, C.R.A.,
    Application of Density Functional Theory in Solid State Chemistry
    In Recent Advances in Density Functional Methods, Vol.1, Part 3, edited by V. Barone, A. Bencini, P. Fantucci, World Scientific Publishing Co., 2000, in press.

  3. Bromley, S.T., Sankar, C., Maschmeyer, T., Thomas, J.M., Catlow, C.R.A.,
    Bimetallic Clusters Supported on Mesoporous Silica: the Effects of Support Interactions on Cluster Morphology
    Microporous and Mesoporous Materials, 2000, in press.

  4. Catlow, C.R.A., Barker, C.M., Bell, R.G., Bromley, S.T., Coombes, D.S., Cora, F., French, S., Slater, B., Sokol, A.A., Whitmore, L., and Woodley, S.M.,
    Computer Modelling of Catalysts and Catalysis Nato ASI series, Combinatorial Catalysis and High Throughput Catalyst Design and Testing, P.3-60, Kluwer Academic Publishers, Netherlands, 2000.

  5. Catlow, C.R.A., Cora, F., and Sokol, A.A.,
    Electron Spin Localisation and Correlation Effects for Point Defects in Semi-ionic Solids
    Comput. Materials Sci. 2000, 17, 312-318.

  6. Chatterje, A.*, Iwasaki, T. and Ebina, T.,
    Adsorption and Structural Energetics of Chemisorbed F atom on Si (100) - a Density Functional Theory Study, 22.
    Japanese Journal of Applied Physics 39 (2000) 4279-4284.

  7. Chatterje, A., Iwasaki, T. and Ebina T.,
    A novel way to design suitable inorganic material from smectite family for sorption of 2,3,7,8-tetrachlorinated Dibenzo-p-dioxin
    J. Phys. Chem. A 104 (2000) 2098-2104.

  8. B. Delley,
    From molecules to solids with the DMol3 approach
    J. Chem. Phys., 113 (2000) 7756.

  9. B. Delley,
    DMol3 DFT studies: from molecules and molecular environments to surfaces and solids,
    Comput. Mater. Sci. 17, 122 (2000)

  10. Gora, A.; Broclawik, E.; Najbar, M.,
    Quantum chemical modeling (DFT) of active species on the V-W-O catalyst surface in various redox conditions
    Computers & Chemistry, 24 (2000) 405

  11. Catrin Hasselgren, Keith Fisher, Susan Jagner and Ian Dance,
    Supramolecular assemblies of quaternary ammonium cations and halide anions in the gas phase: ESMS-FTICR data and computer modelling, Chem. Eur. J., 6, 3671-3678 (2000)

  12. Hansong Cheng, Paula A. Cornelio Clark, Scott D. Hanton, Paul Kung,
    Cationization Effect on the Molecular Weight Distribution of an Ethoxylated Polymer: A Combined Theoretical and Time-of-Flight Secondary Ion Mass Spectroscopic Study
    Journal of Physical Chemistry, Volume 102, Number 12 (2000) Pages 2641-2647.

  13. A. K. Kandalam, R. Pandey, M. A. Blanco, A. Costales, J. M. Recio and J. M. Newsam,
    First Principles Study of Polyatomic Clusters of AlN, GaN and InN. 1. Structure, Stability, Vibrations and Ionization
    J. Phys. Chem. B, 104 (2000) 4361

  14. Korkin, A. A.; Demkov, A. A.; Tanpipat, N.; Andzelm, J.,
    Theoretical investigation of the initial reaction of the NO decomposition on the Si (100) (2x1) reconstructed surface
    Journal of Chemical Physics
    , 2000, vol. 113, no. 18, pp. 8237-8248.

  15. Mark Lewin, Keith Fisher, and Ian Dance,
    New FeS clusters with NO: associative formation of [Fe5S4(NO)8]- and [Fe7S6(NO)10]-, and larger clusters,
    Chem. Commun
    ., 947-948 (2000).

  16. Maiti, A.; Sierka, M.; Andzelm, J.; Golab, J.; Sauer ,
    Combined Quantum Mechanics: Interatomic Potential Function Investigation of rac-meso Configurational Stability and Rotational Transition in Zirconocene-Based Ziegler-Natta Catalysts, J.
    Journal of Physical Chemistry A
    , 2000, vol. 104, no. 46, pp. 10932-10938.

  17. A. Maiti,
    Mechanical deformation in carbon nanotubes - bent tubes vs. tubes pushed by atomically sharp tips
    Chem. Phys. Lett. 331, 21 (2000)

  18. A. Maiti et al.,
    Effect of surface phosphorus on the oxidative dehydrogenation of ethane - a first-principles investigation,
    submitted.

  19. Meunier, M.; Quirke, N.
    Molecular modeling of electron trapping in polymer insulators
    J. Chem. Phys. 113 (2000)369-376

  20. Newsam, J. M.
    Design of catalysts and Catalyst libraries. Computational Techniques in High Throughput Experimentation for Catalysis
    NATO Asi Series C Mathematical and Physical Sciences, 2000, vol. 560, pp. 301-336

  21. Oleinik, II, Pettifor, DG, Sutton, AP and Butler, JE,
    Theoretical study of chemical reactions on CVD diamond surfaces
    Diam. Relat. Mat. 9 (2000) 241-245

  22. R. Pandey, B. K. Rao, P. Jena and J. M. Newsam,
    Unique Magnetic Signature of Transition Metal Atoms Supported on Benzene
    Chem. Phys. Lett., 321 (2000) 142

  23. Randall A. LaViolette, Michael T. Benson,
    Density functional calculations of hypothetical neutral hollow octahedral molecules with a 48-atom framework: Hydrides and oxides of boron, carbon, nitrogen, aluminum, and silicon
    J. Chem. Phys. 112, 9269 (2000)

  24. Rodriguez, J. A., Jirsak, T, Freitag, A, Larese, J, Maiti, A.,
    Interaction of SO2 with MgO(100) and Cu/MgO(100): Decomposition reactions and the formation of SO3 and SO4
    J. Phys. Chem. B 104 (2000) 7439-7448

  25. J. A Rodriguez, J. C. Hanson, S. Chaturvedi, A. Maiti and J. L. Brito,
    Phase transformations and electronics properties in mixed-metal oxides: Experimental and theoretical studies on the behavior of NiMoO4 and MgMoO4
    J. Chem. Phys., 112 (2000) 935.

  26. J. A. Rodrigues, A. Maiti,
    Adsorption and Decompostion of H2S on MgO(100), NiMgO(100) and ZnO(0001) surfaces: A First-Principles Density Functional Study
    J. Phys. Chem. B 104 (2000) 3630.

  27. A.A. Sokol, C.R.A. Catlow, J.M. Garces and A. Kuperman,
    Computational Investigation into Origins of Lewis Acidity in Zeolites
    Advanced Materials 12 (2000) 1801-1805.

  28. N. Tanpipat, J.Andzelm, B.Delley, A.Korkin and A.Demkov
    Atomistic modeling of Chemical Vapor Deposition: NO on the Si(001)(2x1) reconstructed surface
    Electrochemical Society Proceedings, 13(2000)1

  29. J.F.C. Turner, C.J. Benmore, C.M. Barker, N. Kaltsoyannis, J.M. Thomas, W.I.F. David, C.R.A. Catlow,
    Probing the Nature of Acetylene Bound to the Active Site of a NiNa-Zeolite Y Catalyst by in situ Neutron Scattering
    J. Phys. Chem. B, 2000, 104(32), 7570-7573.

  30. K-H. Xiang, R. Pandey, J. M. Reccio and E. Francisco and J. Newsam,
    A Theoretical Study of the Cluster Vibrations in Cr2O2, Cr2O3 and Cr2O4",
    J. Phys. Chem. A, 104 (2000) 990-994

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