Mark Freitag, Ph.D.

Associate Professor, Physical Chemistry
Dr. Freitag's research area is in quantum chemistry, both theory and applications. Presently, the theoretical research includes coupling the Effective Fragment Potential (EFP) model for solvation with the Gauge Invariant Atomic Orbital formalism to try and predict chemical shifts in solution. Recent applications include the determination of the electronic structure of titanocene, the titanium analog of ferrocene. Future applications will investigate the electronic structure of molecules found in the interstellar medium. Future theoretical work may include the derivation of dispersion effects within the EFP framework. Please feel free to stop by if you'd like to find out more.

Dr. Mark Freitag
(402) 280-2274
freitag@creighton.edu
Dr. Freitag's webpage

B.A., Univ. of MN, Morris - 1996
Ph.D., IA State Univ. - 2002

 

Recent publications:
1. T.R. Page, C.A. Boots, and M.A. Freitag, "Restricted Hartree-Fock SCF Calculations Using Microsoft Excel", Journal of Chemical Education 2008, 85, 159.

2. M.A. Freitag, T.L. Pruden, D.R. Moody, J.T. Parker, and M. Fallet, "On the keto-enol tautomerization of malonaldehyde:  An effective fragment potential study," J. Physical Chemistry A 2007, 111, 1659.

3. M.A.Freitag, B. Hillman, A. Agrawal and M.S.Gordon, "Predicting shielding constants in solution using gauge invariant atomic orbital theory and the effective fragment potential," J. Chemical Physics 2004, 120, 1197.

4. I. Adamovic, M.A. Freitag and M.S. Gordon, “Density Functional Theory Based Effective Fragment Potential Method”, J. Chemical Physics 2003, 118, 6725.

5. Freitag, M.A.; Gordon, M.S. "On the electronic structure of bis(h 5-cyclopentadienyl) Titanium," J. Physical Chemistry A 2002, 106, 7921.

6. Solling, T.I.; Smith, D.A.; Radom, L.; Freitag, M.A.; Gordon, M.S. "Towards multireference equivalents of the G2 and G3 methods," J. Chemical Physics 2001, 115, 8758.

7. Gordon, M.S.; Freitag, M.A.; Bandyopadhyay, P.; Jensen, J.H.; Kairys, V.; Stevens, W.J. "The effective fragment potential method: A QM-Based MM approach to modeling environmental effects in chemistry," J. Physical Chemistry A 2001, 105, 293.

8. Freitag, M.A.; Gordon, M.S.; Jensen, J.H.; Stevens, W.J. "Evaluation of charge penetration between distributed multipolar expansions," J. Chemical Physics 2000, 112, 7300.