Research
Interests
To understand and control chemical reactions on a molecular
level requires characterizing minimum energy structures and the pathways between them.
Since our ultimate goal is to predict condensed-phase reactions (in solvents,
proteins, and polymers), we are developing new ways to locate global
minima on multi-dimensional energy surfaces, understand how non-covalent contacts change
molecular vibrations, and interpret vibrations of large molecules such as proteins or
collections of molecules such as polymers. Major projects include quantum
chemistry and molecular dynamics simulations to understand how molecular vibrations
modulate small molecule electron transfer, photosynthetic electron transfer, and ionic
conduction in polymers. All of our work is driven by practical applications,
primarily in biochemistry and materials science. Applications of these projects
include engineering better devices for solar energy storage, designing better batteries,
and arresting the production of cancerous cells by nitrogen oxides. Our work is currently supported by the United States Department of Energy and the
Oklahoma Center for the Advancement of Science and Technology (OCAST). The National
Science Foundation/National Resource Allocations Committee supports our work through
supercomputer time allocations at national centers.
Postdoctoral positions are periodically available and graduate students
are always welcome to join the group. Prospective graduate students should email rawheeler at ou.edu for
additional information and application forms. For more information, access the
"Positions Available" link in the left frame. |
Interpreting Molecular Vibrations:
Mixture of ring breathing and C=O stretching, calculated
at 1654 cm-1 for ubiquinone-1
(download the Chime plug-in to display
this interactive animation). |
