Quantum chemistry: theory, calculations and experiment

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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.