All Stories

  1. Diffuse basis functions for explicitly correlated calculations on the heavy p-block: aug-cc-pVnZ-PP-F12 sets for Ga–Kr, In–Xe, and Tl–Rn

    Article • The Journal of Chemical Physics, March 2024, American Institute of Physics

    Dr Grant Hill

  2. BasisOpt: A Python package for quantum chemistry basis set optimization

    Article • The Journal of Chemical Physics, July 2023, American Institute of Physics

    Dr Grant Hill

  3. Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements

    Article • The Journal of Chemical Physics, November 2021, American Institute of Physics

    Dr Grant Hill

  4. Midbond basis functions for weakly bound complexes

    Article • Molecular Physics, February 2018, Taylor & Francis

    Dr Grant Hill

  5. Why halogen bonds are more linear than hydrogen bonds

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr Grant Hill

  6. Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the post-d main group elements Ga–Rn

    Article • The Journal of Chemical Physics, September 2014, American Institute of Physics

    Dr Grant Hill

  7. The strong halogen bond in thiirane...ClF

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

    Dr Grant Hill

  8. The nature of the interaction in the indole...imidazole complex

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

    Dr Grant Hill

  9. Gaussian basis sets for molecular applications

    Article • International Journal of Quantum Chemistry, October 2012, Wiley

    Dr Grant Hill

  10. Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets

    Article • The Journal of Chemical Physics, January 2009, American Institute of Physics

    Dr Grant Hill

  11. Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods

    Article • Physical Chemistry Chemical Physics, January 2006, Royal Society of Chemistry

    Dr Grant Hill