Grant: Discovery Grants Program - Individual

In computational chemistry, my research focus is on the chemical and physical properties of metallic nanostructures, clusters, complexes and compounds. In particular, I am interested in gold and silver nanorods and clusters that have unusual geometries or stabilities. These species may be bare metal atoms or, because the metal-sulphur bond is strong, they may be protected by sulphur-containing molecules. Some of these species have special optoelectronic properties and could be used as components of nanostructured devices. I also do calculations on complexes of mercury and arsenic which, due to their toxicity, are of interest in environmental chemistry. The mercury species are modeled under conditions approximating flue gases in coal-fired power plants while the arsenic species are modeled under conditions approximating aqueous solution. I plan to do calculations for hydrogen-bonded complexes of arsenic species with water molecules. I also plan to do calculations on hydrogen-bonded or proton-transfer complexes of interest in atmospheric chemistry.In theoretical chemistry, my research focus is on the quantum-classical correspondence- the area in which quantum and classical mechanics connect. My work contributes to the development of a mathematical framework in which the electron density is the fundamental variable. The electron density determines all properties of molecules and these can be calculated within the framework of density functional theory. In my formulation, components of the kinetic energy are found to be directly proportional to either the Fisher information (a measure of localization) or the Shannon entropy (a measure of delocalization). My work could therefore strengthen the connection between quantum mechanics and information theory. My work could also aid in the construction of an accurate kinetic-energy functional which depends only on the electron density. This would mean that computations could be done more efficiently for large systems. I also plan to develop the one-electron potential (a functional of the electron density) as a tool for predicting reactivity.