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CleveTheoComp LLC. recent publications

Recent Publications

  1. “ Some Perspectives on Sensitivity to Initiation of Detonation ”
    P. Politzer and J. S. Murray, in Green Energetic Materials, Brinck, T., ed., Wiley, Chichester, UK, 2014, ch. 3, pp. 45-62.

  2. “ Halogen Bonding: An Interim Discussion ”
    P. Politzer and J. S. Murray, ChemPhysChem, 14, 278-294 (2013); DOI: 10.1002⁄cphc.201200799.

  3. “ Perspectives on the Reaction Force Constant ”
    P. Politzer, J. S. Murray and P. Jaque, J. Mol. Model., 19, 4111-4118 (2013).

  4. “ Enthalpy and Entropy Factors in Gas Phase Halogen Bonding: Compensation and Competition ”
    P. Politzer and J. S. Murray, CrystEngComm, 15, 3145-3150 (2013).

  5. “ The Reaction Force Constant As An Indicator of Synchronicity⁄Nonsynchronicity in [4 + 2] Cycloaddition Processes ”
    D. Yepes, O. Donoso-Tauda, P. Pérez, J. S. Murray, P. Politzer and P. Jaque, Phys. Chem. Chem. Phys., 15, 7311-7320 (2013).

  6. “ Halogen Bonding and Other σ-Hole Interactions: A Perspective ”
    P. Politzer, J. S. Murray and T. Clark, Phys. Chem. Chem. Phys., 15, 11178-11189 (2013).

  7. “ Computational Analysis of Relative Stabilities of Polyazine N-Oxides ”
    P. Politzer, P. Lane and J. S. Murray, Struct. Chem., 24, 1965-1974 (2013).

  8. “ Directional Non-Covalent Interactions: Repulsion and Dispersion ”
    A. E. Kerdawy, J. S. Murray, P. Politzer, P. Bleiziffer, A. Heßelmann, A . Görling and T. Clark, J. Chem. Theory Comput., 9, 2264-2275 (2013).

  9. “ Revisiting the Seemingly Straightforward Hydrogen Cyanide/Hydrogen Isocyanide Isomerization ”
    S. Gutiérrez-Oliva, S. Díaz, A. Toro-Labbé, P. Lane, J. S. Murray and P. Politzer, Mol. Phys., 112, 349-354 (2014).

  10. “ Density Functional Theory Study of Te(CN)2, Te(CN)(NC) and Te(NC)2 and their Isomerizations ”
    A. Bundhun, M. D. Ramdany, J. S. Murray and P. Ramasami, Struct. Chem., 24, 2047-2057.