Research in Theoretical Chemistry
Molecular Quantum Mechanics, Statistical Mechanics, Group Theory, etc.
My formal education is in theoretical and applied quantum chemistry. Theoretical quantum chemistry is the development of new methods of quantum chemical analysis. The theoretical methods I contributed to have been incorporated into the quantum chemistry package GAMESS.
Creighton undergraduate students performing research under my direction have developed quantum chemical algorithms that can be executed on a spreadsheet. Hopefully, this project has taken some of the mystery out of contracted Gaussian basis sets and restricted Hartree-Fock calculations for simple diatomic molecules. We have also worked on a similar project with Density Functional Theory.
For my sabbatical in 2016, I continued to work on a book covering the mathematical foundations of physical chemistry. In this ongoing project, I hope to help students lay the foundation for an adept understanding of the many and varied mathematical concepts encountered in their studies of practical and theoretical chemistry and physics.
I also enjoy re-examining classic theoretical derivations from alternate mathematical points of view, or from a historical perspective. An example of the former would be solving the quantum mechanical particle-in-a-box system using ladder operators instead of starting with Schrödinger's equation. These kinds of projects allow us to go much deeper into a particular problem in theoretical physical chemistry. Advanced topics in physical chemistry are also favorite projects of ours.
If any of these topics interest you and you have completed CHM 341, please stop by and I can tell you more about the expectations in my sections of CHM 496/7.
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).