| A challenging area of computational chemistry is the accurate treatment of reactions taking place in solvents or on surfaces as in the fields of surface chemistry and heterogeneous catalysis. This thesis focuses on electronic structures studies of tetrazolium based ionic liquids, diffusion of Aluminium on the Si(100)-2x1 reconstructed surface, and the nitroaldol reaction. In addition a method for the interaction of the universal force field with the effective fragment potential method has been developed. Example calculations on small clusters of silica and water have been carrier out using this method. |
