Research projects

Most projects will make heavy use of my LINUX computer cluster "scrat", and you will get an account there. So in addition to the science related to your specific project, you will learn about using large computers and finding your way through a LINUX operating system.

Projects can take many forms:

	Ab initio studies of weakly bound or metastable anions (Check out my research interests). You will learn about standard and not-so-standard quantum chemistry methods to compute the geometrical structure and electron binding energies of molecules.
	Ab initio studies of a molecule of your choice (say, something you synthesized in an experimental project). You will learn to use standard quantum chemistry methods to compute the geometrical structure and properties of that molecules.
	Electron binding to water or ammonia clusters (Check out my research interests). You will learn about molecular modeling, geometry optimization, the global optimization problem, and Monte Carlo simulation methods.
	Once you are familiar with the application side, and provided your are interested, you can shift your focus from applications to methodologic aspects. For example, you can have a go at model building or other aspects of scientific programming. You can learn about the nuts and bolts of computational chemistry.

Example projects from my lab:

	Nicole Blondeau and Robin Joshi studied extrapolation methods as a means of predicting the energies of temporary anions. This is very attractive, because it is much cheaper than any competing method, yet extapolations as such are hard, and in particular extrapolating through several avoided crossings is a challenge. For the time being the error bars remain large. Nicole presented her findings at the 2013 Spring meeting of the ACS.
	Katelyn Dreux investigated the fate of Lithium's 2s electron when the Lithium atom is solvated by one to four ammonia molecules. She showed that the electron occupies a Rydberg-like orbital, that is, a 2s-like orbital, but of the whole Li(NH3)4 cluster. In contrast to previous analyses Katelyn established that the electron has only a very small probablity to be found near the N atoms, and that this is independent of the computational method employed. Katelyn presented a poster at the 20th Conference on Current Trends in Computational Chemistry in Jackson (October 2011) and published her results in the Journal of Chemical Physics. see it here .
	Bijay Bhattarai investigated the binding of and "excess" electron to sodium chloride clusters (NaCl)n with n = 1, 2, 3, and 4. He found in particular that the smallest salt crystal possible can bind an electron, but that this electron is not bound by electrostatic, but by electron-correlation effects. (For those who took the theory class, the (NaCl)4- cube is predicted to be unstable by the MO method, Moeller-Plesset perturbation theory, and even standard coupled-cluster methods. However, it is predicted to be bound by direct Green's function and EOM-CCSD methods.) Bijay's findings suggest a new interpreation of observed ion counts in mass spectrometric experiments, and his results together with more calculations done by collaborators at the University of Heidelberg have been published in the Journal of Chemical Physics see it here .
	Becky Weber investigated empirical methods for the study of metastable intermediates in electron-induced reactions, and presented her findings at the 18th Conference on Current Trends in Computational Chemistry in Jackson (October 2009). Her results were later published in the Journal of Physical Chemistry: see it here .
	Max McCray (at the computer) studied doubly and triply-charged negative ions. These ions are unknown in solids or solutions, but have been detected using mass spectrometry. So from the mass spectra obtained at the University of Arizona we knew that the dianion C5O22- existed, but its structure and electron binding energy were unknown. Max identified several likely candidates for the observed ions, and computed their relative energies as well as their electron binding energies. His work has been published in the International Journal of Mass Spectrometry: see it here .
	Another one from Becky Weber. She investigated the mechanism of a reaction studied experimentally by Dr. Dolliver. She found the structures and energies of the reactant, two possible products, various intermediates, and two transition states connecting the intermediates. Her work established a mechanism for these reactions, and enabled us to interpret the experimental yields obtained in different solvents. She presented her results at the National ACS meeting in New Orleans (April 2008), and she was a coauthor on a paper published with Dr. Dolliver's group in the Journal of Physical Organic Chemistry. see it here .

If you are interested in doing research, please come and see me (127W Pursley Hall).