Materials Simulation Group | Main / Research browse

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

F. Xie, L. Chen, E.M.C. Morales, S. Ullah, Y. Fu, T. Thonhauser, K. Tan, Z. Bao, and J. Li, Complete separation of benzene-cyclohexene-cyclohexane mixtures via temperature-dependent molecular sieving by a flexible chain-like coordination polymer, Nature Commun. 15, 2240 (2024), DOI: 10.1038/s41467-024-46556-6.
H. Pandey, H. Wang, M.V. Alfaro, J. Li, T. Thonhauser, and K. Tan, Real-time observation of the exchange process between H₂O and NO in the metal-organic framework Ni-MOF-74, J. Mater. Chem. A 12, 6880 (2024), DOI: 10.1039/D3TA05265F.
J. Miao, W. Graham, J. Liu, E. Hill, L.-L. Ma, S. Ullah, H.-L. Xia, F.-A. Guo, T. Thonhauser, D. Proserpio, J. Li, and H. Wang, An octacarboxylate-linked sodium metal-organic framework with high porosity, J. Am. Chem. Soc. 146, 84 (2024), DOI: 10.1021/jacs.3c11260.

L. Yu, J. Zhang, S. Ullah, J. Yao, H. Luo, J. Huang, Q. Xia, T. Thonhauser, J. Li, and H. Wang, Separating xylene isomers with a calcium metal-organic framework, Angew. Chem. Int. Ed. e202310672 (2023), DOI: 10.1002/anie.202310672.
J. Liu, K. Zhou, S. Ullah, J. Miao, H. Wang, T. Thonhauser, and J. Li, Precise pore engineering of fcu-type Y-MOFs for one-step C₂H₄ purification from ternary C₂H₆/C₂H₄/C₂H₂ mixtures, Small 2304460 (2023), DOI: 10.1002/smll.202304460.
F. Xie, J. Liu, W. Graham, S. Ullah, E.M.C. Morales, K. Tan, T. Thonhauser, H. Wang, and J. Li, The effect of pore structure in ethane-selective metal-organic frameworks for ethylene purification, Chem. Eng. J. 473, 145096 (2023), DOI: 10.1016/j.cej.2023.145096.
S. Ullah, S. Jensen, Y. Liu, K. Tan, H. Drake, G. Zhang, J. Huang, J. Klimes, D.M. Driscoll, R.P. Hermann, H.-C. Zhou, J. Li, and T. Thonhauser, Magnetically induced binary ferrocene with oxidized iron, J. Am. Chem. Soc. 145, 18029 (2023), DOI: 10.1021/jacs.3c05754.
L. Yu, S. Ullah, J. Yao, D. Lin, J. Huang, S. Tu, H. Luo, Q. Xia, T. Thonhauser, and H. Wang, Full exclusion of branched hexanes from their linear isomer by a robust aluminum metal-organic framework with tailored pore structure, ACS Mater. Lett. 5, 1532 (2023), DOI: 10.1021/acsmaterialslett.3c00282.
J. Liu, J. Miao, S. Ullah, K. Zhou, L. Yu, H. Wang, Y. Wang, T. Thonhauser, and J. Li, A water-resistant hydrogen-bonded organic framework for ethane/ethylene separation in humid environments, ACS Mater. Lett. 4, 1227 (2022), DOI: 10.1021/acsmaterialslett.2c00370.
X. Li, J. Liu, K. Zhou, S. Ullah, H. Wang, J. Zou, T. Thonhauser, and J. Li, Tuning MOF topology by regulating ligand and SBU geometry: Structures built on 8-connected M₆ (M = Zr, Y) clusters and a flexible tetracarboxylate for propane-selective propane/propylene separation, J. Am. Chem. Soc. 144, 21702 (2022), DOI: 10.1021/jacs.2c09487.
L. Yu, S. Ullah, H. Wang, Q. Xia, T. Thonhauser, and J. Li, High-capacity splitting of mono- and dibranched hexane isomers by a robust zinc-based metal-organic framework, Angew. Chem. Int. Ed. 61, e202211359 (2022), DOI: 10.1002/anie.202211359.
K. Tan, S. Ullah, H. Pandey, E. Cedeno-Morales, H. Wang, K. Wang, H.-C. Zhou, J. Li, and T. Thonhauser, Competitive adsorption of NH₃ and H₂O in metal-organic framework materials: MOF-74, Chem. Mater. 34, 7906 (2022), DOI: 10.1021/acs.chemmater.2c01637.
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), DOI: 10.1021/jacs.1c12068.
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), DOI: 10.1021/acs.chemmater.2c00037.
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), DOI: 10.1021/jacs.1c10620.
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), DOI: 10.1021/jacs.1c10423.
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), DOI: 10.1039/D1TA08055E.
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), DOI: 10.1021/jacs.1c01408.
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), DOI: 10.1002/anie.202007766.
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), DOI: 10.1021/jacs.0c02772.
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), DOI: 10.1021/jacs.0c03409.
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), DOI: 10.1021/jacs.0c01769.
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), DOI: 10.1021/jacs.9b13772.
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), DOI: 10.1021/acs.chemmater.9b02056.
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), DOI: 10.1039/c8ta12334a.
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), DOI: 10.1021/jacs.8b07290.
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), DOI: 10.1038/s41467-018-04152-5.
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), DOI: 10.1021/jacs.7b09943.
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), DOI: 10.1038/s41467-017-00526-3.
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), DOI: 10.1038/ncomms13871.
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), DOI: 10.1103/PhysRevLett.115.136402.

Prof. Thonhauser's Research Metric

Publications:	103	________	Books:	1
H-Index:	42		Book Chapters:	2
Citations:	8423		Invited Conferences:	22
Citation average:	82		Seminars/Colloquia:	55

Publications in Each Year	Citations in Each Year

Last updated from Google Scholar on July 29, 2020.

Selected Recent Publications

Prof. Thonhauser's Research Metric

Research Sponsors