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CleveTheoComp LLC. recent publications

Recent Publications

  1. Halogen Bond Tunability II: The Varying Roles of Electrostatic and Dispersion. Contributions to Attraction in Halogen Bonds”
    K. E. Riley, J. S. Murray, J. Fanfrlí, J. Rezác, R. J. Solá, M. C. Concha, F. M. Ramos and Peter Politzer, J. Mol. Model., 19, 4651-4659 (2013)

  2. “Fine Structure in the Transition Region: Reaction Force Analyses of Water-Assisted Proton Transfers”
    D. Yepes, J. S. Murray, J. C. Santos, A. Toro-Labbé, P. Politzer and P. Jaque, J. Mol. Model., 19, 2689-2697 (2013).

  3. “Molecular Electrostatic Potentials: Some Observations”
    P. Politzer and J. S. Murray, in Concepts and Methods in Modern Theoretical Chemistry, Vol. 1: Electronic Structure and Reactivity, eds. K. Ghosh and P. Chattaraj, Taylor & Francis, 2012, ch. 9.

  4. “The Reaction Force Constant: An Indicator of Synchronicity in Double Proton Transfer Reactions”
    D. Yepes, J. S. Murray, P. Politzer, and P. Jaque, Phys. Chem. Chem. Phys., 14, 11125–11134 (2012).

  5. “Perspectives on Halogen Bonding and Other σ-Hole Interactions: lex parsimoniae (Occam’s Razor)”
    P. Politzer, K. E. Riley, F. A. Bulat and J. S. Murray, Comp. Theor. Chem., 998, 2-8 (2012).

  6. “Hydrogenation and Fluorination of Graphene Models: Analysis via the Average Local Ionization Energy”
    F. A. Bulat, J. S. Burgess, B. R. Matis, J. W. Baldwin, L. Macaveiu, J. S. Murray and P. Politzer, J. Phys. Chem. A, 116, 8644-8652 (2012).

  7. “ Trends in σ-Hole Strengths and Interactions of H3MX Molecules (M = C, Si, Ge and X = F, Cl, Br, I)”
    A. Bundhun, P. Ramasami, J. S. Murray and P. Politzer, J. Mol. Model.,19, 2739-2746 (2013).

  8. “ Surface Reactivity for Chlorination on Chlorinated (5,5) Armchair SWCNT: A Computational Approach”
    S. Saha, T. C. Dinadayalane, J. S. Murray, D. Leszczynska and J. Leszczynski, J. Phys. Chem. C, 116, 22399-22410 (2012).

  9. “ The Average Local Ionization Energy as a Tool for Identifying Reactive Sites on Defect-Containing Model Graphene Systems ”
    J. S. Murray, Z. P.-I. Shields, P. Lane, L. Macaveiu and F. A. Bulat, J. Mol. Model., 19, 2825-2833 (2013).

  10. “ Computational Characterization of Two Di-1,2,3,4-tetrazine Tetraoxides, DTTO and iso-DTTO, as Potential Energetic Compounds ”
    P. Politzer, P. Lane and J. S. Murray, Cent. Europ. J. Energet. Mater., 10, 37-52 (2013).