Research in Molecular Quantum Mechanics

Adventures in Theoretical and Computational Chemistry

Research Interests

My formal training 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.


Recently, 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.

In 2009, my sabbatical research will focus on developing a textbook for CHM 532: Mathematical Concepts in Chemistry, a course that is required of all chemistry majors at Creighton. In this text, 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. (Because of my upcoming sabbatical, I don't plan to take on any new research students until the spring of 2010.)

Publications

A (*) denotes a Creighton University undergraduate student.

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).

Grants

"The Effect of Solvation on the Mannich Reaction: An Ab Initio, Density Functional Theory and QM/MM Study", Cottrell College Science Award, Research Corporation, $33,468.50, 2005-08.