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CleveTheoComp LLC. recent publications

Recent Publications

  1. “Quantitative Analysis of Molecular Surfaces: Areas, Volumes, Electrostatic Potentials and Average Local Ionization Energies”
    F. A. Bulat, A. Toro-Labbé, T. Brinck, J. S. Murray and P. Politzer, J. Mol. Model., 16, 1679-1691 (2010).

  2. “Average Local Ionization Energy: A Review”
    P. Politzer, J. S. Murray and F. A. Bulat, J. Mol. Model., 16, 1731-1742 (2010).

  3. “Identification of Pseudodiatomic Behavior in Polyatomic Bond Dissociation: Reaction Force Analysis”
    J. S. Murray, A. Toro-Labbé, S. Gutiérrez-Oliva and P. Politzer, J. Chem. Phys, 132, 154308:1-6 (2010).

  4. “Directional Tendencies of Halogen and Hydrogen Bonding”
    Z. P. Shields, J. S. Murray and P. Politzer, Internat. J. Quantum Chem., 110, 2823-2832 (2010).

  5. “Halogen Bonding: An Electrostatically-Driven Highly Directional Noncovalent Interaction”
    P. Politzer, J. S. Murray and T. Clark, Phys. Chem. Chem. Phys. 12, 7748-7757 (2010).

  6. “Molecular Surface Electrostatic Potentials as Guides to Si-O-N Angle Contraction: Tunable σ-Holes”
    J. S. Murray, M. C. Concha and P. Politzer, J. Mol. Model., 17, 2151-2157 (2011).

  7. “Reaction Force Analysis and Its Link to Diabatic Analysis: A Unifying Approach to Analyzing Chemical Reactions”
    P. Politzer, J. R. Reimers, J. S. Murray and A. Toro-Labbé, J. Phys. Chem. Lett. 1, 2858-2862 (2010).

  8. “Directional Weak Intermolecular Interactions: σ-Hole Bonding”
    J. S. Murray, K. E. Riley, P. Politzer and T. Clark, Aust. J. Chem., 63, 1598-1607 (2010).

  9. “Average Local Ionization Energies as a Route to Intrinsic Atomic Electronegativities”
    P. Politzer, Z. P.-I. Shields, F. A. Bulat and J. S. Murray, J. Chem. Theory Comp. 7, 377-384 (2011).

  10. “Sensitivity and the Available Free Space per Molecule in the Unit Cell”
    M. Pospíišl, P. Vávra, M. C. Concha, J. S. Murray and P. Politzer, J. Mol. Model. 17, 2569–2574 (2011).