Welcome Who we are Research News & Media Programs & Resources


Promoting

Science and Technology


Publications

CleveTheoComp LLC. recent publications

Recent Publications

  1. “Halogen Bond Tunability I: The Effects of Aromatic Fluorine Substitution on the Strengths of Halogen-Bonding Interactions Involving Chlorine, Bromine and Iodine”
    K. E. Riley, J. S. Murray, J. Fanfrlík, J. Řezáč, R. J. Solá, M. C. Concha, F. M. Ramos, and P. Politzer, J. Mol. Model. (2011) J. Mol. Model. 17, 3309-3318 (2011).

  2. “σ-Holes, π-Holes and Electrostatically-Driven Interactions”
    J. S. Murray, P. Lane, T. Clark, K. E. Riley and P. Politzer, J. Mol. Model. 18, 541-548 (2012).

  3. “Non-hydrogen-bonding Intramolecular Interactions: Important But Often Overlooked”
    P. Politzer and J. S. Murray, in Practical Aspects of Computational Chemistry I, J. Leszczynski and M. K. Shukla, eds., Springer, Amsterdam, 2012, ch. 16.

  4. “Electrostatic Potentials and Local Ionization Energies in Nanomaterial Applications”
    P. Politzer, F. A. Bulat, J. Burgess, J. W. Baldwin and J. S. Murray, in “ A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological and Materials Sciences”, N. Sukumar, Ed., John Wiley & Sons, New York, 2012.

  5. “Perspectives on the Reaction Force ”
    P. Politzer, A. Toro-Labbé, S. Gutiérrez-Oliva and J. S. Murray, Advances in Quantum Chemistry, Vol. 64, Elsevier, Amsterdam, 2012.

  6. “ The Fluorine Atom as a Halogen Bond Donor, viz. a Positive Site”
    P. Metrangolo, J. S. Murray, T. Pilati, P. Politzer, G. Resnati and G. Terraneo, CrystEngComm 13, 6593-6596 (2011).

  7. “Some Perspectives on Estimating Detonation Properties of C,H,N,O Compounds”
    P. Politzer and J. S. Murray, Central Europ. J. Energet. Mater., 8(3), 209-220 (2011).

  8. “Fluorine-centered Halogen Bonding: A Factor in Recognition Phenomena and Reactivity”
    P. Metrangolo, J. S. Murray, T. Pilati, P. Politzer, G. Resnati and G. Terraneo, Crystal Growth Design, 11, 4238-4246 (2011).

  9. “Polarization-induced σ-Holes and Hydrogen Bonding”
    M. Hennemann, J. S. Murray, K. E. Riley, P. Politzer and T. Clark, J. Mol. Model. 18, 2461-2469 (2012).

  10. “Halogen Bonding and Beyond: Factors Influencing the Nature of CN-R and SiN-R Complexes with F-Cl and Cl2
    P. Politzer and J. S. Murray, Theor. Chem. Accts., 131, 1114(1-10). (2012).