Faculty Research Interests
University of Iowa analytical chemistry faculty and their basic research interests are listed below. Web pages with a more detailed description can be obtained by clicking on an individual faculty members name in the list.
| Vicki H. Grassian I have begun to use computational methods as an aid in the interpretation of the infrared spectra of adsorbed molecules. In a recent study of CO adsorption in cation exchanged zeolites, we used ab-initio quantum mechanical calculations to determine the CO vibrational frequencies and bond lengths of CO interacting with the different cations inside the zeolite cage. The effect of exchanged alkaline earth cation (Be2+, Mg2+, Ca2+, Sr2+, and Ba2+) on the vibrational frequency of the adsorbed CO molecule was studied using quantum chemical ab initio calculations (see CO Adsorption as a Probe of the Electric Field Gradient in Alkaline-Earth Exchanged Zeolite Beta Using FTIR and Ab Initio Quantum Calculations, Ping Li, Yan Xiang, Vicki H. Grassian, Sarah C. Larsen, Journal of Physical Chemistry B, 1999, 103, 5058-5062). More recently, I have applied these computational methods to Al2O3 surfaces. In these calculations, different cluster models are used to calculate vibrational frequencies, bond lengths and bond angles of adsorbates on Al2O3 surface. I am currently using these cluster models to determine the vibrational frequency of a variety of adsorbates including surfaces species formed from the adsorption of nitrogen dioxide, dichloroacetyl chloride and formaldehyde on oxide surfaces. |
| Sarah C. Larsen My research program focuses on the application of magnetic resonance spectroscopy to zeolite-based environmental catalysts. Recently, our experimental results have motivated us to use quantum chemical computational methods to calculate spectroscopic parameters so that we can interpret experimental data. Primarily, we are interested in using density functional theory methods to calculate the electron paramagnetic resonance (EPR) parameters of transition metal-exchanged zeolites. The interpretation of the experimental EPR spectra of paramagnetic transition metals is largely empirical in nature and has prevented EPR spectroscopy from achieving its full potential as a technique for determining electronic structure in transition metal systems. Our goal is to use the computational results to enhance the interpretation of the experimental data so that structure/function relationships can be elucidated. Combining Theory and Experiment to Interpret the EPR Spectra of VO2+ -Exchanged Zeolites, Patrick J. Carl, Sara Isley, and Sarah C. Larsen, Journal of Physical Chemistry A, 2001, 105, 4563-4573. |
| Claudio Margulis My research group is mainly focused on the study
of chemical dynamics from a theoretical and computational
point of view. We are interested in the broad areas of statistical
mechanics, classical and quantum dynamics.
Some of the projects we are currently studying involve sugar-protein
interactions. This is an extremely important
problem because sugars are key to the recognition of viruses and
bacteria by monoclonal antibodies and other
agents of the immune system. Another project that we are currently
actively pursuing is the study of novel "green
chemistry" room temperature ionic solvents. These new solvents
are relatively large organic ions that are liquid
at room temperature but posses virtually zero vapor pressure. This
makes them recyclable and a promising option
as a replacement for more damaging volatile organic solvents. Finally
we are also interested in the dynamics of molecules
that have been photo-excited to different electronic states. We study
the process of inter-system crossing and solvent
mediated quenching into the ground electronic state. The following describes some of the work done on green chemistry ionic solvents: Computer simulation of a “green chemistry” room-temperature ionic solvent. C. J. Margulis, H. A. Stern and B. J. Berne. J. Phys. Chem. B, 106 (46), 2002. |
| Dan Quinn The Quinn research group utilizes computational chemistry as a tool in interpreting the properties and reactivity of the enzymes studies in their laboratory. Of particular interest is acetylcholinesterase (AChE), an enzyme that is not only important in human therapeutics as the only target to date for drugs that treat Alzheimerís disease, but also is important to our national security as the biocatalyst that is inhibited by many chemical warfare agents. The Quinn group uses quantum chemistry calculations to aid in understanding the interaction of substrates and drugs with the AChE active site, and statistical thermodynamics calculations to interpret kinetic isotope effect experiments and to map the energetics of ligand movements in the active site. The following paper illustrates the efficacy
of computational chemistry in understanding AChE catalysis: |
| Mark Young We employ advanced computational chemistry methods as tools to help us understand the results of our experimental research program. Rather than develop new theoretical methods, we are interested in applying available, state-of-the-art computational approaches to augment our experiments. The computational models provide insight into the structure, spectroscopy and chemical dynamics of molecular systems that we study in our work on electron- and proton-transfer in complexes and heterogeneous atmospheric chemistry. For example, computational models of hydrocarbon-O2 complexes, which may play a role in atmospheric oxidation chemistry, allowed us to predict the structure of the complex and describe the nature of the electron transfer process, as detailed in the accompanying journal article. G. Deboer, A. Prezler Prince, M. A. Young, Charge-Transfer Mediated Photochemistry in Alkene-O2 Complexes Journal of Chemical Physics, 2001, 115, 3112. |
