Prof. Thonhauser's group conducts research in theoretical and computational condensed-matter physics and materials science with a focus on the development of ab-initio electronic-structure methods and their application to bio-, nano-, and energy-related materials. These theoretical studies go hand-in-hand with experimental research and provide the necessary framework to understand the behavior and characteristics of materials. Such knowledge is the basis for the design of new, improved, and advanced materials with direct applications to all areas of technology.
The research in Prof. Thonhauser’s group usually has three components. The first component is model development, which in many cases is based on the theory of quantum mechanics. The next step is the translation of this theoretical model into a computer program, which involves the development of algorithms as well as the development of computer codes appropriate for parallel computing on super computers. The last step then is the application of theory and code to problems of current interest.
In one problem of current interest we focus on the development of a new method for calculating ab-initio NMR chemical shifts, with a special emphasis on large systems, such as bulk water, intercalated DNA, and proteins. Another project centers on
calculating the orbital magnetization in periodic crystals, in particular, simple metals like nickel, iron, and cobalt. We are also working to extend density functional theory to include van der Waals interactions—which play an important part in many organic, biological, and nano materials—with applications ranging from hydrogen storage to DNA. In our DOE funded project, we are investigating metal organic framework materials for the purpose of gas sequestration and carbon capture. And finally, in our newest NSF funded project, we are investigating the suitability of different classes of materials for hydrogen-storage applications.
Selected Recent Publications
- K. Tan, P. Canepa, Q. Gong, J. Liu, D.H. Johnson, A. Dyevoich,
P.K. Thallapally, T. Thonhauser, J. Li, and Y.J. Chabal
Mechanism of preferential adsorption of SO2 into two
microporous paddle wheel frameworks M(bdc)(ted)0.5
Chem. Mater. 25, 4653 (2013).
- N. Nijem, P. Canepa, U. Kaipa, K. Tan, K. Roodenko, S. Tekarli, J. Halbert,
I.W.H. Oswald, R.K. Arvapally, C. Yang, T. Thonhauser, M.A. Omary, and Y.J. Chabal
Water cluster confinement and methane adsorption in the hydrophobic
cavities of a fluorinated metal-organic framework
J. Am. Chem. Soc. 135, 12615 (2013).
- P. Canepa, N. Nijem, Y.J. Chabal, and T. Thonhauser
Diffusion of small molecules in metal organic framework materials
Phys. Rev. Lett. 110, 026102 (2013).
- N. Nijem, H. Wu, P. Canepa, A. Marti, K.J. Balkus Jr., T. Thonhauser, J. Li, and Y.J. Chabal
Tuning the gate opening pressure of metal-organic frameworks (MOFs)
for the selective separation of hydrocarbon
J. Am. Chem. Soc. 134, 15201 (2012).
- K. Tan, N. Nijem, P. Canepa, Q. Gong, J. Li, T. Thonhauser, and Y.J. Chabal
Stability and hydrolyzation of metal organic frameworks
with paddle-wheel SBUs upon hydration
Chem. Mater. 24, 3153 (2012).
Research Statistics (02/15/14, taken from Web of Science)
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