Laboratory for Chemical Computation and Modeling (Lab CCM)

The main aims of our research work are a discovery of novel chemical phenomena and properties, a understanding of chemical reactions and catalytic processes… at the molecular level, and a prediction of new types of compounds that could be used as improved or innovative materials in various applications in molecular, biomolecular and materials sciences, by using all the available arsenal of quantum chemical computations and theoretical modeling.

We use the methods directly derived from the basic postulates of quantum mechanics ranging from high accuracy molecular orbital methods (such as coupled-cluster theory, multi-configuration perturbation techniques….) to density functional theory techniques to determine the molecular structures, thermochemical parameters, spectroscopic signatures and chemical reactivities of different classes of compounds in the gas phase, solution and solid state. Molecular dynamics simulations are also applied to explore structures and properties of compounds in solution and solid materials.