Molecular Properties and Spectroscopy

Our group has a long standing interest in magnetic response properties, such as

  • Rotational g-tensors
  • Magnetisabilities and Hyper-Magnetisabilities
  • Spin-Rotation Constants
  • NMR Shielding constants

Our work has provided benchmark data for testing electronic structure methods, improved density-functional approaches for calculating these properties and novel methods for related non-linear magnetic properties.

Recently our work on real-time approaches has allowed us to access electronic absorption, electronic circular dichroism and magnetic circular dichroism spectra both under standard conditions and in the presence of strong external electromagnetic fields.