Tel: 1-506-453-4776
Fax: 1-506-453-4981
E-mail: fritz@unb.ca

Dr. Grein is retired but still active in research.

Research in theoretical chemistry, in particular quantum chemistry, is capable of aiding, interpreting and suggesting experimental studies in chemistry and molecular spectroscopy.

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.

List of publications