Creighton University Webpage

Research in Theoretical Chemistry

Molecular Quantum Mechanics, Statistical Mechanics, Group Theory, etc.

Research Interests

    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. Titanocene

    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 work on a book covering the mathematical foundations of physical chemistry. In this ongoing project, I hope to help students develop 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.

Professional Organizations

Publications

Grants

Overlap Integral
MIscellaneous Research Freitag Homepage