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、团簇、络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团簇感兴趣。这些物种可能是裸露的金属原子，或者因为金属-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性能，可以用作纳米结构器件的组件。我还对汞和砷的络合物进行了计算，由于它们的毒性，它们在环境化学中是有意义的。汞的形态是在接近燃煤电厂烟气的条件下模拟的，而砷的形态是在接近水溶液的条件下模拟的。我计划对砷与水分子的氢键络合物进行计算。我还计划对大气化学中感兴趣的氢键或质子转移络合物进行计算。

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.