Quantum chemistry: theory, calculations and experiment

分子量子理论的应用，正在帮助我们设计利用绿色化学和分子自组装的新型纳米管：这些纳米管可以导电。最近，我们证明了造纸中的缓冲区在纸张合成中起着至关重要的催化剂作用。我们目前正在研究这一现象，以提高造纸过程的效率和对环境的影响。我们还在利用我们的理论专业知识探索取代DNA树枝状大分子中堆积的作用。在控制药物多型性方面起重要作用的界面表面能可以很容易地用表面吸附分子的半经验计算方法进行预测。将进行理论改进，使计算程序更可靠和更具预测性。最后，在药物评估中，将对可用的技术进行调查，以设计一个狭义的选择性标准，以确保药物与疾病匹配。

The use of Quantum Theory of Molecules,is helping us to design new nano-tubes exploiting green chemistry and molecular self -assembly: these nano-tubes can be conducting.More recently we have demonstrated that buffers in paper making play a crucial role as catalysts during paper synthesis. We are currently investigating this phenomenon to enhance the efficiecy and environmetal impact of paper processes.We are also exploring with our theoretical expertise the role of stacking in substituted DNA dendrimers for molecular tectonics.Interfacial Surface energy that plays a significant role in controlling drug polymorphism can be easily predicted using semi-empirical calculation methods for surface absorbed molecules.Theory improvements to make computational programmes more reliable and predictive will be undertaken. Finally in drug assessment, the available techniques will be surveyed to design a narrow selectivity criterion to ensure the drug matches the disease.