Hydrogen Bonding, Hydrogen Transfer, Hydrogenation and Hydrogenolysis: A Computational Quantum Chemistry Investigation

该提案旨在使用计算机建模而不是传统的实验室方法进行最先进的化学研究。计算机计算的目的是设计催化剂，以提供更有效的方法将对环境有害的二氧化碳转化为有价值的化学燃料甲醇，并将有毒的多氯烃废物转化为良性产品。这项研究将增进对自由基的了解，最终可能有助于解决与心脏病、某些形式的癌症和维生素B12缺乏症有关的问题。新一代的化学家将在这个新兴的计算化学领域接受最高水平的培训。

This proposal aims to carry out state-of-the-art chemistry research using computer modelling rather than traditional laboratory methods. The computer calculations are directed towards designing catalysts that will provide more efficient ways to convert environmentally harmful carbon dioxide to a valuable chemical fuel methanol, and to convert toxic polychlorinated hydrocarbon wastes to benign products. The increased understanding of free radicals that will stem from this research may ultimately help in dealing with problems associated with heart disease, some forms of cancer and vitamin B12 deficiency. New generations of chemists will be trained at the highest level in this burgeoning field of computational chemistry.