About Me

Mark Gordon is a Distinguished Professor in the ISU chemistry department and a senior scientist in the Ames National Laboratory. He is the lead developer of the electronic structure code GAMESS and the lead developer (with Dr. Peng Xu and others) of several fragmentation methods that enable the efficient use of the most powerful computers on the planet.

Why I Like My Research

We can use our methods to predict all sorts of interesting chemistry without any experimental constraints. Computational chemistry can be used to not only predict a wide variety of properties, but also to provide an understanding for why molecules behave the way they do.

Example Research Projects

One of the most fun and exciting features of computational chemists is our ability to unravel the fundamental nature of the chemical bond in a very broad variety of chemical environments. For example, each year the American Chemical Society through its publication “Chemical and Engineering News, name a molecule of the year. These are usually very recently synthesized novel molecules or molecules whose electronic structure has been disputed. For example, the 2022 molecule of the year was infinitene, 12 benzene rings arranged in the shape of an infinity sign. Some researchers claimed that infinitene is fully aromatic throughout the 12 rings, while others insisted that the aromaticity was limited to each separate ring. We used our quasiatomic orbital (QUAO) analysis to show definitively that infinitene is fully aromatic despite its twisted structure.

REU participants will have the opportunity to study the nature of the bonding in unusual molecules that are waiting to be characterized, such as the recently synthesized one-electron carbon-carbon bond.