This is a project which is currently making use of HPC facilities at Newcastle University. It is active.
For further information about this project, please contact:
DFT and ab initio calculations on main group compounds, probing structure, bonding, stability and properties (NMR, electronic spectra). In particular the project will look at the relative stabilities of conformers and alternative molecular geometries of main group compounds and correlate calculated and experimental data from various forms of spectroscopy. The compounds studied lie at the forefront of developments in contemporary main group chemistry and frequently adopt structures and/or exhibit properties which lie outside the norm and thus create new precedent. Computational chemistry enables us to back up our experimental results with theoretical explanations.
The project will primarily use Gaussian09 and NBO6 to probe the electronic structures of main group compounds by DFT and ab initio methods. Minimum energy geometries, vibrational frequencies, NMR shielding tensors and electronic transitions (using TD-DFT) will routinely be computed, along with NBO analyses of the bonding in the compounds. Typical jobs will be DFT calculations using Gaussian09 parallelised over 16-32 CPUs.