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.
Currently, in our NSF funded project we are working to extend density functional theory to better include van der Waals interactions via the exchange-correlation functional vdW-DF. In our DOE funded project, we are using this functional to investigate metal organic framework materials, tuning them for technologically important processes from gas storage and sequestration to catalysis and sensing, in close collaboration with materials synthesis and characterization.
Selected Recent Publications
- L. Yu, S. Ullah, K. Zhou, Q. Xia, H. Wang, S. Tu,
J. Huang, H.-L. Xia, X.-Y. Liu, T. Thonhauser, and J. Li
A microporous metal-organic framework incorporating both primary
and secondary building units for splitting alkane isomers
J. Am. Chem. Soc. 144, 3766 (2022).
- S. Ullah, S. Jensen, K. Tan, G. Zhang, T. Jenkins,
A. Elias, M.D. Gross, J. Li, and T. Thonhauser
Decoding the gate opening mechanism of the flexible
framework RPM3-Zn upon hydrocarbon inclusion
Chem. Mater. 34, 3246 (2022).
- Y. Ye, S. Xian, H. Cui, K. Tan, L. Gong, B. Liang, T. Pham, H. Pandey,
R. Krishna, P.C. Lan, K.A. Forrest, B. Space, T. Thonhauser, J. Li, and S. Ma
Metal-organic framework based hydrogen-bonding nanotrap for
efficient acetylene storage and separation
J. Am. Chem. Soc. 144, 1681 (2022).
- L. Yu, X. Han, H. Wang, S. Ullah, Q. Xia, W. Li, J. Li, I. Silva,
P. Manuel, S. Rudi, Y. Cheng, S. Yang, T. Thonhauser, and J. Li
Pore distortion in a metal-organic framework for regulated
separation of propane and propylene
J. Am. Chem. Soc. 143, 19300 (2021).
- Y. Lin, J. Zhang, H. Pandey, X. Dong, Q. Gong, H. Wang,
L. Yu, K. Zhou, W. Yu, X. Huang, T. Thonhauser, Y. Han, and J. Li
Efficient separation of xylene isomers by using a robust calcium-based metal-organic
framework through a synergetic thermodynamically and kinetically controlled mechanism
J. Mater. Chem. A 9, 26202 (2021).
- K. Tan, H. Pandey, H. Wang, E. Velasco, K.-Y. Wang, H.-C. Zhou, J. Li, and T. Thonhauser
Defect termination in the UiO-66 family of metal-organic
frameworks: The role of water and modulator
J. Am. Chem. Soc. 143, 6328 (2021).
- K. Tan, S. Jensen, H. Wang, L. Feng, K. Wei, H.-C. Zhou, J. Li, and T. Thonhauser
Thermally activated adsorption in metal-organic frameworks
with a temperature-tunable diffusion barrier layer
Angew. Chem. Int. Ed. 59, 18468 (2020).
- S. Jensen, K. Tan, L. Feng, J. Li, H.-C. Zhou, and T. Thonhauser
Porous Ti-MOF-74 framework as a strong-binding nitric oxide scavenger
J. Am. Chem. Soc. 142, 16562 (2020).
- S.B. Alahakoon, K. Tan, H. Pandey, S.D. Diwakara, G.T. McCandless,
D.I. Grinffiel, A. Durand-Silva, T. Thonhauser, and R.A. Smaldone
2D-covalent organic frameworks with interlayer hydrogen
bonding oriented through designed nonplanarity
J. Am. Chem. Soc. 142, 12987 (2020).
- L. Yu, X. Dong, Q. Gong, S.R. Acharya,
Y. Lin, H. Wang, Y. Han, T. Thonhauser, and J. Li
Splitting mono- and di-branched alkane isomers by a robust aluminum-based
metal-organic framework material with optimal pore dimensions
J. Am. Chem. Soc. 142, 6925 (2020).
- X. Hei, W. Liu, K. Zhu, S.J. Teat, S. Jensen, M. Li,
D.M. O'Carroll, K. Wei, K. Tan, M. Cotlet, T. Thonhauser, and J. Li
Blending ionic and coordinate bonds in hybrid semiconductor materials: A general
approach toward robust and solution-processable covalent/coordinate network structures
J. Am. Chem. Soc. 142, 4242 (2020).
- S. Jensen, K. Tan, W.P. Lustig, D.S. Kilin, J. Li, Y.J. Chabal, and T. Thonhauser
Structure-driven photoluminescence enhancement in a Zn-based metal-organic framework
Chem. Mater. 31, 7933 (2019).
- J. Cure, E. Mattson, K. Cocq, H. Assi, S. Jensen, K. Tan, M. Catalano,
S. Yuan, H. Wang, L. Feng, P. Zhang, S. Kwon, J.-F. Veyan, Y. Cabrera,
G. Zhang, J. Li, M. Kim, H.-C. Zhou, Y.J. Chabal, and T. Thonhauser
High stability of ultra-small and isolated gold nanoparticles
in metal-organic framework materials
J. Mater. Chem. A 7, 17536 (2019).
- S.-Y. Zhang, S. Jensen, K. Tan, L. Wojtas, M. Roveto,
J. Cure, T. Thonhauser, Y.J. Chabal, and M.J. Zaworotko
Modulation of water vapor sorption by a forth-generation metal-organic
material with a rigid framework and self-switching pores
J. Am. Chem. Soc. 140, 12545 (2018).
- H. Wang, X. Dong, J. Lin, S.J. Teat, S. Jensen, J. Cure,
E.V. Alexandrov, Q. Xia, K. Tan, Q. Wang, D.H. Olson,
D.M. Proserpio, Y.J. Chabal, T. Thonhauser, J. Sun, Y. Han, and J. Li
Topologically guided tuning of Zr-MOF pore structures for
highly selective separation of C6 alkane isomers
Nature Commun. 9, 1745 (2018).
- K. Tan, S. Jensen, S. Zuluaga, E.K. Chapman, H. Wang,
R. Rahman, J. Cure, T.-H. Kim, J. Li, T. Thonhauser, and Y.J. Chabal
Role of hydrogen bonding on transport of coadsorbed gases in
metal-organic frameworks materials
J. Am. Chem. Soc. 140, 856 (2018).
- B. Li, X. Dong, H. Wang, D. Ma, K. Tan, S. Jensen, B.J. Delbert,
J. Butler, J. Cure, Z. Shi, T. Thonhauser, Y.J. Chabal, Y. Han, and J. Li
Capture of organic iodides from nuclear waste by
metal-organic framework-based molecular traps
Nature Commun. 8, 485 (2017).
- K. Tan, S. Zuluaga, E. Fuentes, E.C. Mattson, J.-F. Veyan,
H. Wang, J. Li, T. Thonhauser, and Y.J. Chabal
Trapping gases in metal-organic frameworks with a
selective surface molecular barrier layer
Nature Commun. 7, 13871 (2016).
- T. Thonhauser, S. Zuluaga, C.A. Arter, K. Berland, E. Schröder, and P. Hyldgaard
Spin signature of nonlocal correlation binding in metal-organic frameworks
Phys. Rev. Lett. 115, 136402 (2015).
Prof. Thonhauser's Research Metric
|Publications in Each Year||Citations in Each Year|
Last updated from Google Scholar on July 29, 2020.