Mark Freitag

Mark Freitag, Ph.D.


Mark Freitag, Ph.D.
Associate Professor
Physical Chemistry

Hixson-Lied Science Building 263

Mark Freitag

Mark Freitag earned his Ph.D. in physical chemistry by using quantum mechanics to predict the properties of complex molecular systems. His work in that area has been incorporated into the quantum chemistry package GAMESS, the second-most popular quantum chemistry program in the world. At Creighton, Dr. Freitag’s focus is on helping students truly understand the mathematical and physical ideas that are the key to understanding and working with nature.

Visit Dr. Freitag's departmental website for more information.


Ph.D. (2002) Iowa State University
B.A. (1996) University of Minnesota–Morris

Courses Taught

General Chemistry
Physical Chemistry
Mathematical Concepts in Chemistry
Quantum Chemistry
Statistical Mechanics
Classical Thermodynamics
Group Theory
Computational Chemistry

Selected Publications

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

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", Journal of Physical Chemistry A, 111, 1659, (2007).

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 Method", Journal of Chemical Physics, 120, 1197, (2004).

I. Adamovic, M.A. Freitag, and M.S. Gordon, "Density Functional Theory Based Effective Fragment Potential Method", Journal of Chemical Physics, 118, 6725, (2003).

M.A. Freitag and M.S. Gordon, "On The Electronic Structure of Bis(η5-cyclopentadienyl)Ti", Journal of Physical Chemistry A, 106, 7921, (2002).

T.I. Solling, D.M. Smith, L. Radom, M.A. Freitag, and M.S. Gordon, "Towards Multireference Equivalents of the G2 and G3 Methods", Journal of Chemical Physics, 115, 8758, (2001).

M.S. Gordon, M.A. Freitag, P. Bandyopadhyay, J.H. Jensen, V. Kairys and W.J. Stevens, "The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry", Journal of Physical Chemistry A, 105, 293, (2001).

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