Hare, Patrick M*

I am a faculty member in Chemistry and Biochemistry at Northern Kentucky University, where I carry out research in experimental and computational physical chemistry with undergraduates. I would like to know if I can get an account for UK’s HPC. I have previously used the Ohio Supercomputing Center as part of a sabbatical (but, not being at an Ohio university, no longer retain eligibility for it).

Photophysics and photochemistry of pharmaceuticals in the environment

A wide variety of pharmaceutical molecules and their metabolites make it into surface waters, where they can have deleterious effects on aquatic wildlife. Many of these molecules possess absorption spectra that overlap slightly with solar radiation, and many have absorption bands that make them candidates for UV-based photoremediation. However, the photophysical properties, photochemical mechanisms, and photoproducts are not known. In particular, multichromophoric molecules have a large number of potentially interacting excited states that drive photochemistry. These interactions are further complicated by the excited states being strongly solvent-dependent. The aim of this project is to study the excited state properties of several steroidal (estrogens and progestins), non-steroidal (fluoxetine and related structures), and nucleic acid-based pharmaceuticals that are found at undesirable levels in surface waters, and use that information to understand and model experimental spectra and photodegradation kinetics.

Faculty:  PI Patrick M. Hare

Students:

Donna Odhiambo, Undergraduate

Stephanie Saner, Undergraduate

Ccomputational methods:

We would be using standard electronic structure methods including HF, TDDFT, and CASSCF methods for computational chemistry. All these methods are currently available in the software packages at UK.

Software:

If QChem is open to use by general users, we would be using it exclusively. If not, we would use Gaussian 09 and NWChem.

Collaborators:

The group does not currently have any collaborators.

Publications:

Grants: