The Group's Field of Research

Computational chemistry plays today an essential role in the modelling of complex systems, with applications such as rational drug design, selection and synthesis of new materials, design of new catalysts and modelling of the environment. In this context, quantum chemistry is the method of choice when information related to electronic structure is required or, more generally, when parameters of classical methods (force fields) are not available.

Our laboratory has been involved for a long time in the development and application of theoretical methods for the modelling of structures and properties of organometallic/inorganic systems and surfaces. In particular, our major effort has been spent on Density Functional Theory (DFT) which has become de facto in the last decade the standard method for computational quantum chemistry investigations on complex systems of this type. Our research interests concentrate therefore mainly on topics which are all based on DFT and which may be summarized as follows.

• Development and implementation of several computational quantum chemistry and molecular graphics tools to be mainly used for calculations on organometallic/inorganic systems and surfaces (catalytic processes).

• Application of these codes, together with some other commercially available packages, to relevant and up-to-date problems in organometallic, inorganic and surface chemistry.

• As far as methodology is concerned, emphasis is placed on several DFT developments such as the calculation of excited-state properties (collaboration with Prof. C. Daul) and the implementation of a scheme for solving the Kohn-Sham equations with a Constrained Electron Density (KSCED, collaboration with Dr. T. Wesolowski).

• The applications are carried out using mainly  DFT methods and programs. They are devoted to the rationalization and prediction of the structure and properties of complex systems such as doped crystals, organometallics, adsorption and reactions taking place on surfaces, ligand exchange processes arround metal cations, zeolites and supported vanadium oxide layer catalysts.

 

All these aspects of our research interests are presented and discussed at length in our numerous publications.

List of Selected Publications