- Leadership Fellow (Chemistry)
Joseph Black Building
More details are available on the personal Research Pages.
The theoretical chemistry group led by Grant Hill employs the latest advances in local electron and explicit correlation to reduce the computational cost of highly accurate wavefunction methods such as coupled cluster theory. To enable these methods to be used for a wide variety of chemical systems, the group designs, develops and optimises Gaussian basis sets that are utilised to construct the molecular orbitals necessary for the Schrödinger equation. Applications of these methods are currently focused on non-covalent interactions, such as π-stacking and hydrogen bonding. While significantly weaker than standard covalent bonds, these interactions are fundamental to the process of molecular recognition and even define the structure of DNA. A deeper understanding of the processes involved could lead to advances in nanobiotechnology and in the treatment of cancer.
- Basis set design and optimisation.
- Computational studies using explicitly correlated and local correlation methods.
- Ab initio spectroscopy.
- J. G. Hill, K. A. Peterson, Correlation consistent basis sets for explicitly correlated wavefunctions: Valence and core-valence basis sets for Li, Be, Na, and Mg, Phys. Chem. Chem. Phys. 2010, 12, 10460.
- J. G. Hill, S. Mazumder, K. A. Peterson, Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wavefunctions: The atoms B-Ne and Al-Ar, J. Chem. Phys. 2010, 132, 054108.
- J. G. Hill, K. A. Peterson, G. Knizia, H.-J. Werner, Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets, J. Chem. Phys. 2009, 131, 194105.
- J. G. Hill, J. A. Platts, Spin-component scaling methods for weak and stacking interactions, J. Chem. Theory. Comput. 2007, 3, 80.
- J. G. Hill, J. A. Platts, H.-J. Werner, Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods, Phys. Chem. Chem. Phys. 2006, 8, 4072.