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Tim Fievez Vrije Universiteit Brussel
General Chemistry Vrije Universiteit Brussel
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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 ...