Quantum/classical mechanics with applications to nanostructures, clusters, complexes and compounds

在计算化学方面，我的研究重点是金属纳米结构、簇、配合物和化合物的化学和物理性质。特别是，我对具有不同寻常的几何形状或稳定性的金和银纳米棒和簇感兴趣。这些物质可能是裸露的金属原子，或者由于金属-硫键很强，它们可能受到含硫分子的保护。其中一些物种具有特殊的光电特性，可以用作纳米结构器件的组件。我也计算汞和砷的配合物，由于它们的毒性，是环境化学的兴趣所在。汞是在近似燃煤电厂烟气的条件下模拟的，而砷是在近似水溶液的条件下模拟的。我打算计算砷与水分子的氢键配合物。我也计划在大气化学中对氢键或质子转移配合物进行计算。

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.