Theoretical chemistry

Within the framework of theoretical chemistry, there is a systematization of chemical laws, principles and rules, their refinement and detailing, the construction of a hierarchy.

The central place in theoretical chemistry is occupied by the doctrine of the interconnection of the structure and properties of molecular systems.

It uses mathematical and physical methods to explain the structures and dynamics of chemical systems and to correlate, understand, and predict their thermodynamic and kinetic properties.

The former includes studies of: electronic structure, potential energy surfaces, and force fields; vibrational-rotational motion; equilibrium properties of condensed-phase systems and macro-molecules.

With the rise of the density functional theory and other methods like molecular mechanics, the range of application has been extended to chemical systems which are relevant to other fields of chemistry and physics, including biochemistry, condensed matter physics, nanotechnology or molecular biology.

Jacobus van 't Hoff (1852–1911), an influential theoretical chemist and the first winner of the Nobel Prize in Chemistry .