Theoretical Inorganic Chemistry:
The goal of our inorganic effort is to broaden the understanding of molecules found in nuclear waste. Compounds containing elements actinium through lawrencium are defined as molecules. Complexation of ions by chelating ligands is a key process in environmental chemistry. Whether those reactions occur in nuclear fuel reprocessing, environmental remediation, or the removal of radionuclides from the human body, a fundamental understanding of the underlying chemical complexation mechanisms is still elusive. Computational chemistry provides a radiation-free workbench for detailed investigations of these complexation mechanisms since all of the experiments are run in silico.
Method Development:
Our electronic structure method development efforts focus on improving redundant internal coordinates and fitting reactive potential energy surfaces via the Distributed Gaussian Empirical Valence Bond (DG-EVG) method.
Computational Facilities:
- Two Power Macs each with dual 2.3 GHz PowerPC G5 cpus and 3Gb PC2-4200 SDRAM