All Stories

  1. Efficient synthesis of manganese(ii) carboxylates: from a trinuclear cluster [Mn3(PhCO2)6(THF)4] to a unique [Mn(PhCO2)2]n chiral 3D network

    Article • Dalton Transactions, January 2014, Royal Society of Chemistry

    Dr Robert Balawender

  2. Information and complexity measures in molecular reactivity studies

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Dr Robert Balawender

  3. Exploring Chemical Space with the Alchemical Derivatives

    Article • Journal of Chemical Theory and Computation, November 2013, American Chemical Society (ACS)

    Dr Robert Balawender

  4. Higher order alchemical derivatives from coupled perturbed self-consistent field theory

    Article • The Journal of Chemical Physics, January 2012, American Institute of Physics

    Dr Robert Balawender

  5. Structure Investigations of Dichloroaluminum Benzoates: An Unprecedented Example of a Monomeric Aluminum Complex with a Chelating Carboxylate Ligand

    Article • Inorganic Chemistry, October 2009, American Chemical Society (ACS)

    Dr Robert Balawender

  6. Comment on “Legendre-transform functionals for spin-density-functional theory” [J. Chem. Phys. 124, 224108 (2006)]

    Article • The Journal of Chemical Physics, December 2006, American Institute of Physics

    Dr Robert Balawender

  7. Density-functional theory-based chemical reactivity indices in the Hartree-Fock method. I. Unrestricted Hartree-Fock method for a noninteger number of electrons

    Article • The Journal of Chemical Physics, September 2005, American Institute of Physics

    Dr Robert Balawender

  8. DFT-based chemical reactivity indices in the Hartree-Fock method. II. Fukui function, chemical potential, and hardness

    Article • The Journal of Chemical Physics, September 2005, American Institute of Physics

    Dr Robert Balawender

  9. Comment on “Breakdown of the Hellmann-Feynman theorem: Degeneracy is the key”

    Article • Physical Review B, January 2004, American Physical Society (APS)

    Dr Robert Balawender

  10. THE NUCLEAR FUKUI FUNCTION

    Article • December 2002, World Scientific Pub Co Pte Lt

    Dr Robert Balawender

  11. Maitra-Burke example of initial-state dependence in time-dependent density-functional theory

    Article • Physical Review A, March 2002, American Physical Society (APS)

    Dr Robert Balawender

  12. Solvent Effect on Electronegativity, Hardness, Condensed Fukui Functions, and Softness, in a Large Series of Diatomic and Small Polyatomic Molecules:  Use of the EFP Model

    Article • The Journal of Physical Chemistry A, November 2001, American Chemical Society (ACS)

    Dr Robert Balawender

  13. Solvent Effect on the Global and Atomic DFT-Based Reactivity Descriptors Using the Effective Fragment Potential Model. Solvation of Ammonia

    Article • The Journal of Physical Chemistry A, June 2001, American Chemical Society (ACS)

    Dr Robert Balawender

  14. Nuclear Fukui function and Berlin’s binding function: Prediction of the Jahn–Teller distortion

    Article • The Journal of Chemical Physics, March 2001, American Institute of Physics

    Dr Robert Balawender

  15. Nuclear Fukui function from coupled perturbed Hartree–Fock equations

    Article • The Journal of Chemical Physics, January 2001, American Institute of Physics

    Dr Robert Balawender

  16. Derivatives of Molecular Valence as a Measure of Aromaticity

    Article • The Journal of Physical Chemistry A, November 1998, American Chemical Society (ACS)

    Dr Robert Balawender

  17. Atomic Fukui function indices and local softness ab initio

    Article • The Journal of Chemical Physics, October 1998, American Institute of Physics

    Dr Robert Balawender

  18. Acidic and basic molecular hardness in LCAO approximation

    Article • International Journal of Quantum Chemistry, January 1997, Wiley

    Dr Robert Balawender