(emsl2535)Relativistic Quantum Chemistry Studies of the Electronic Structures and Photoelectron Spectra of Negatively Charged Transition-Metal Complexes

We are proposing to perform ab initio and density functional quantum chemistry calculations on various negatively charged chemical and biological systems containing transition metals to elucidate their electronic structures and to interpret and predict the photoelectron spectra of these species. This research will depend upon the accessibility of the high-performance computers and various computational chemistry softwares available at EMSL.