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，我们已经证明了缓冲液在造纸过程中作为催化剂起着至关重要的作用。我们目前正在调查这一现象，以提高造纸工艺的效率和对环境的影响。我们也在用我们的理论专业知识探索取代DNA树状大分子的堆叠在分子构造中的作用。界面表面能对药物的多态性起着重要的控制作用，可以用半经验计算方法对表面吸收分子进行预测。将进行理论改进，使计算程序更加可靠和可预测。最后，在药物评估方面，将调查现有的技术，设计一个狭窄的选择性标准，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.