Quantum Chemistry

Research in quantum chemistry focuses on the development and application of computational approaches for the theoretical description of the electronic structure of a chemical system in its ground state as well as in electronically excited states. Starting from the quantum mechanical Schrödinger equation of the chemical system, electronic energies are determined from first principles (ab initio) as functionals of either the electron density (density functional theory) or the electronic wave function (wave function based theory), and molecular properties of the chemical system such as molecular structure, molecular spectra, and electric, magnetic as well as optical properties are derived therefrom. Modern quantum chemical approaches account for relativistic effects when dealing with heavy elements of the periodic table (scalar relativistic and spin-orbit effects) as well as for environmental effects by means of (polarizable) embedding schemes, thereby enabling the description of the chemical system not only in the gas phase but also in the solid state or in the liquid phase.

Quantum chemistry is concerned with static properties as well as with chemical reactions and charge or energy transport phenomena. Reaction mechanisms are investigated by locating transition state structures and, for example, by computing barrier heights, free energies, and reaction rate constants. Absorption and luminescence spectroscopy is modeled by computing potential energy surfaces of various electronic states and transitions between those.

Research within the CTMN is directed towards nanosystems comprising chemical systems adsorbed on metal surfaces (relevant to nanocatalysis), carbon nanotubes, (bridged) transition metal clusters, and functional molecules and their assemblies for electric, magnetic, and optical applications.


Name Institute
Members of this Subtopic
Bihlmeier, Angela Institute of Physical Chemistry (IPC)
Fink, Karin

Institute of Nanotechnology (INT)

Harding, Michael Institute of Nanotechnology (INT)
Höfener, Sebastian Institute of Physical Chemistry (IPC)
Klopper, Willem

Institute of Physical Chemistry (IPC) /

Institute of Nanotechnology (INT)


NTOs of an electronically excited SWNT state. Occupied (solid) and virtual (dotted) natural transition orbitals of an excited state of a chiral, hydrogen-capped single-walled carbon nanotube (Figure created with VMD 1.9.1).