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CleveTheoComp LLC. recent publications

Recent Publications

  1. “ The Role of Product Decomposition in Determining Detonation Velocity and Detonation Pressure ”
    P. Politzer and J. S. Murray, Cent. Europ. J. Energ. Mater., 11, 459-474 (2014).

  2. “ σ-Hole Bonding: A Physical Interpretation ”
    P. Politzer, J. S. Murray and T. Clark, Top. Curr. Chem., 2014, DOI: 10.1007/128_2014_568.

  3. “ Insights Into Some Diels-Alder Cycloadditions Via the Electrostatic Potential and the Reaction Force Constant ”
    J. S. Murray, D. Yepes, P. Jaque and P. Politzer, Comp. Theor. Chem., 1053, 270-280 (2015).

  4. “ A Unified View of Halogen Bonding, Hydrogen Bonding and Other σ-Hole Interactions ”
    P. Politzer and J. S. Murray, in Noncovalent Forces, Challenges and Advances in Computational Chemistry, S. Scheiner, ed., 2015, in press.

  5. “ Correct Electrostatic Treatment of Noncovalent Interactions: The Importance of Polarisation ”
    T. Clark, P. Politzer and J. S. Murray, WIREs Comput. Mol. Sci., 5, 169-177 (2015).

  6. “ Some Molecular/Crystalline Factors That Affect the Sensitivities of Energetic Materials: Molecular Surface Electrostatic Potentials, Lattice Free Space and Maximum Heat of Detonation Per Unit Volume ”
    P. Politzer and J. S. Murray, J. Mol. Model., 21, 25(1-11) (2015).

  7. “ Mathematical Modeling and Physical Reality in Noncovalent Interactions ”
    P. Politzer, J. S. Murray and T. Clark, J. Mol. Model., 21, 52(1-10) (2015).

  8. “ Intuitive and Counterintuitive Noncovalent Interactions of Aromatic p Regions with the Hydrogen and Nitrogen of HCN ”
    J. S. Murray, Z. P.-I. Shields, P. G. Seybold and P. Politzer, J. Comput. Sci., 2015, DOI: 10.1006/j.jocs.2015.02.001.

  9. “ Quantitative Analyses of Molecular Surface Electrostatic Potentials in Relation to Hydrogen Bonding and Co-Crystallization ”
    P. Politzer and J. S. Murray, Cryst. Growth Des., 2015, DOI: 10.1021/acs.cgd.5b00419.