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Organisation profile

Organisation profile

In recent years Quantum Chemistry (i.e. the application of quantum mechanics to chemical problems such as structure, stability and properties of molecules and their behaviour during reactions) has made enormous progress via the so called Density Functional Theory (DFT). In this approach the electron density in each point is considered as the basic property of an atomic or molecular system from which all properties are derived. The main research topic of ALGC concerns both the development of concepts and the application of DFT on concrete chemical problems (conceptual and computational DFT). Fundamental work is done on the development of density functional theory based descriptors of molecular charge distribution and reactivity (e.g. local hardness) and on the development and/or testing of related concepts (the Hard and Soft Acids and Basis Concept, the Maximum Hardness Principle). Applications are considered in organic, inorganic and biochemistry, both on kinetic and thermodynamic aspects, both on gas phase and solution systems. Substrates and topics studied, often in direct interaction with experimental groups, are catalytic and adsorption properties of zeolites, acidity and basicity of organic functional groups, structure-reactivity relationship in fullerenes and nanotubes, the use of DFT based descriptors in organic reactions: nucleophilic addition to C=O, C=C and C C bonds, electrophilic substitution in aromatic systems, cycloadditions, ... In biochemistry work has been delivered on the influence of mutation on the catalytic activity of subtilisin.


  • Theoretical Organic Chemistry
  • Zeolite Acidity
  • HSAB
  • Quantum Chemistry
  • Ionic Model
  • Density Functional Theory


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