General Chemistry

Conceptual Density Functional Theory
Conceptual Density Functional Theory

Within the context of reactivity descriptors known in Conceptual DFT, the linear response function (χ(r,r’)) remained nearly unexploited.

In recent years Quantum Chemistry (i.e. the application of quantum mechaniscs 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. Applications are considered in organic and inorganic chemistry, in catalysis, biochemistry, and nanomaterials chemistry....

Read more about the research of the group on the website of General Chemistry.

Research outputs