Fritz Grein

Professor Emeritus


Toole Hall 121

1 506 453 4776

Research interests

Theorical chemistry

My main areas of interest are the theoretical study of:

  • chemical reactions, finding the reaction path with transition state, such as reactions of SN+, HCN and C2H4 with SNS+
  • stereoelectronic effects in organic chemistry, such as the anomeric and reverse anomeric effect in acetal-like systems visible and UV spectra of diatomic to tetraatomic molecules, such as BN, HCP, H2CO and H2CS, and
  • ESR spectroscopy, by developing new methods for the theoretical determination of magnetic g-tensors based on highly correlated wavefunctions. In previous work, methods for the calculation of hyperfine coupling constants were obtained.

In all these studies, quantum chemical ab initio computer programmes are used, ranging from the Hartree-Fock to multi-reference configuration-interaction and multiconfiguration SCF methods.