Books and Book Chapters

  1. E. Schröder, V.R. Cooper, K. Berland, B.I. Lundqvist, P. Hyldgaard, and T. Thonhauser, The vdW-DF Family of Nonlocal Exchange-Correlation Functionals, pp. 241 – 274, in Non-Covalent Interactions in Quantum Chemistry and Physics: Theory and Applications, eds. A.O. de la Roza and G.A. DiLabio, Elsevier, Amsterdam, ISBN 978-0-12-809835-6 (2017), DOI: 10.1016/B978-0-12-809835-6.00009-8.
  2. D. Harrison, E. Welchman, Y.J. Chabal, and T. Thonhauser, Materials for Hydrogen Storage, Vol. 5: Energy Storage, pp. 2665 — 2683, in Handbook of Clean Energy Systems, ed. J. Yan, Wiley, Hoboken, NJ, ISBN 978-1-11-899197-8 (2015), DOI: 10.1002/9781118991978.hces222.
  3. T. Thonhauser, Stress and Strain in Solids: A Formalism for the LAPW Method, Shaker Verlag, Aachen, ISBN 978-3-8265-9690-2 (2001), Amazon: http://a.co/i2taeyW.

Papers

  1. F. Xie, L. Yu, T. Jenkins, J. Shutak, K. Tan, T. Thonhauser, H. Wang, and J. Li, Nickel isonicotinate framework with optimal pore structure for complete discrimination of hexane isomers, ACS Mater. Lett. 6, 43 (2024), DOI: 10.1021/acsmaterialslett.3c01278.
  2. E. Velasco, G. Zhang, S.J. Teat, K. Tan, S. Ullah, T. Thonhauser, and J. Li, A luminescent metal-organic framework (LMOF) for the selective detection of aldehydes, Inorg. Chem. 62, 16435 (2023), DOI: 10.1021/acs.inorgchem.3c02115.
  3. S. Xian, J. Peng, H. Pandey, W. Graham, L. Yu, H. Wang, K. Tan, T. Thonhauser, and J. Li, Simultaneous removal of C2H2 and C2H6 for C2H4 purification by robust MOFs featuring a high density of heteroatoms, J. Mater. Chem. A 11, 21401 (2023), DOI: 10.1039/D3TA01598J.
  4. 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.
  5. 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.
  6. 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.
  7. 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.
  8. 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.
  9. S. Xian, J. Peng, H. Pandey, T. Thonhauser, H. Wang, and J. Li, Robust metal-organic frameworks with high industrial applicability in efficient recovery of C3H8 and C2H6 from natural gas upgrading, Engineering 23, 56 (2023), DOI: 10.1016/j.eng.2022.07.017.
  10. H. Pandey, H. Wang, L. Feng, K.-Y. Wang, H.-C. Zhou, J. Li, T. Thonhauser, and K. Tan, Revisiting competitive adsorption of small molecules in the metal-organic framework Ni-MOF-74, Inorg. Chem. 62, 950 (2023), DOI: 10.1021/acs.inorgchem.2c03751.
  11. 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.
  12. Y. Lin, L. Yu, S. Ullah, X. Li, H. Wang, Q. Xia, T. Thonhauser, and J. Li, Temperature-programmed separation of hexane isomers by a porous calcium chloranilate metal-organic framework, Angew. Chem. Int. Ed. 61, e202214060 (2022), DOI: 10.1002/anie.202214060.
  13. 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.
  14. 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.
  15. 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.
  16. S. Ullah, K. Tan, D. Sensharma, N. Kumar, S. Mukherjee, A.A. Bezrukov, J. Li, M.J. Zaworotko, and T. Thonhauser, CO2 capture by hybrid ultramicroporous TIFSIX-3-Ni under humid conditions using non-equilibrium cycling, Angew. Chem. Int. Ed. 61, e202206613 (2022), DOI: 10.1002/anie.202206613.
  17. 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.
  18. 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.
  19. 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.
  20. S.R. Acharya, A. Elias, T. Kui, J. Stephanie, R.-B. Lin, B. Chen, M.D. Gross, and T. Thonhauser, Identifying the gate-opening mechanism in the flexible metal organic framework UTSA-300, Inorg. Chem. 61, 5025 (2022), DOI: 10.1021/acs.inorgchem.1c03931.
  21. 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.
  22. 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.
  23. 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.
  24. H.-Q. Yin, K. Tan, S. Jensen, S.J. Teat, S. Ullah, X. Hei, E. Velasco, K. Oyekan, N. Meyer, X.-Y. Wang, T. Thonhauser, X.-B. Yin, and J. Li, A switchable sensor and scavenger: detection and removal of fluorinated chemical species by a luminescent metal-organic framework, Chem. Sci. 12, 14189 (2021), DOI: 10.1039/D1SC04070G.
  25. E. Velasco, S. Xian, H. Wang, S.J. Teat, D.H. Olson, K. Tan, S. Ullah, T.M.O. Popp, A.D. Bernstein, K.A. Oyekan, A.J. Nieuwkoop, T. Thonhauser, and J. Li, Flexible Zn-MOF with rare underlying scu topology for effective separation of C6 alkane isomers, ACS Appl. Mater. Interfaces 13, 51997 (2021), DOI: 10.1021/acsami.1c08678.
  26. T. Jenkins, K. Berland, and T. Thonhauser, Reduced-gradient analysis of van der Waals complexes, Electron. Struct. 3, 34009 (2021), DOI: 10.1088/2516-1075/ac25d7.
  27. E. Chapman, S. Ullah, H. Wang, L. Feng, K. Wang, H.-C. Zhou, J. Li, T. Thonhauser, and K. Tan, Tuning the adsorption properties of metal-organic frameworks through coadsorbed ammonia, ACS Appl. Mater. Interfaces 13, 43661 (2021), DOI: 10.1021/acsami.1c11876.
  28. 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.
  29. E. Velasco, Y. Osumi, S.J. Teat, S. Jensen, K. Tan, T. Thonhauser, and J. Li, Fluorescent detection of carbon disulfide by a highly emissive and robust isoreticular series of Zr-based luminescent metal-organic frameworks, Chemistry 3, 327 (2021), DOI: 10.3390/chemistry3010024.
  30. H. Pandey, T. Barrett, M.D. Gross, and T. Thonhauser, Adsorption properties of acetylene, ethylene and ethane in UiO-66 with linker defects and NO2 functionalization, Mater. Adv. 2, 426 (2021), DOI: 10.1039/D0MA00722F.
  31. H. Wang, M. Warren, J. Jagiello, S. Jensen, S.K. Ghose, K. Tan, L. Yu, T.J. Emge, T. Thonhauser, and J. Li, Crystallizing atomic xenon in a flexible MOF to probe and understand its temperature-dependent breathing behavior and unusual gas adsorption phenomenon, J. Am. Chem. Soc. 142, 20088 (2020), DOI: 10.1021/jacs.0c09475.
  32. 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.
  33. 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.
  34. D. Chakraborty, K. Berland, and T. Thonhauser, Next-generation nonlocal van der Waals density functional, J. Chem. Theory Comput. 16, 5893 (2020), DOI: 10.1021/acs.jctc.0c00471.
  35. 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.
  36. 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.
  37. 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.
  38. 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.
  39. 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.
  40. Z.A. Lamport, A.D. Broadnax, B. Scharmann, R.W. Bradford, A. DelaCourt, N. Meyer, H. Li, S.M. Geyer, T. Thonhauser, M.E. Welker, and O.D. Jurchescu, Molecular rectifiers on silicon: High performance by enhancing top-electrode/molecule coupling, ACS Appl. Mater. Interfaces 11, 18564 (2019), DOI: 10.1021/acsami.9b02315.
  41. K. Berland, D. Chakraborty, and T. Thonhauser, van der Waals density functional with corrected C6 coefficients, Phys. Rev. B 99, 195418 (2019), DOI: 10.1103/PhysRevB.99.195418.
  42. K. Tan, S. Jensen, L. Feng, H. Wang, S. Yuan, M. Ferreri, J.P. Klesko, R. Rahman, J. Cure, J. Li, H.-C. Zhou, T. Thonhauser, and Y.J. Chabal, Reactivity of atomic layer deposition precursors with OH/H2O-containing metal organic framework materials, Chem. Mater. 31, 2286 (2019), DOI: 10.1021/acs.chemmater.8b01844.
  43. S. Jensen, K. Tan, W. Lustig, D. Kilin, J. Li, Y.J. Chabal, and T. Thonhauser, Quenching of photoluminescence in a Zn-MOF sensor by nitroaromatic molecules, J. Mater. Chem. C 7, 2625 (2019), DOI: 10.1039/C8TC06281A.
  44. 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.
  45. D. Harrison and T. Thonhauser, Thermodynamics of hydrogen release in complexed borohydrides, Phys. Rev. Mater. 2, 065403 (2018), DOI: 10.1103/PhysRevMaterials.2.065403.
  46. 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.
  47. E.M.A. Fuentes-Fernandez, S. Jensen, K. Tan, S. Zuluaga, H. Wang, J. Li, T. Thonhauser, and Y.J. Chabal, Controlling chemical reactions in confined environments: Water dissociation in MOF-74, Appl. Sci. 8, 270 (2018), DOI: 10.3390/app8020270.
  48. 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.
  49. P. Giannozzi et al., Advanced capabilities for materials modelling with Quantum ESPRESSO, J. Phys.: Condens. Matter 29, 465901 (2017), DOI: 10.1088/1361-648X/aa8f79.
  50. 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.
  51. Y. Ihm, V.R. Cooper, L. Vlcek, P. Canepa, T. Thonhauser, J.H. Shim, and J.R. Morris, Continuum model of gas uptake for inhomogeneous fluids, J. Phys. Chem. C 121, 17625 (2017), DOI: 10.1021/acs.jpcc.7b04834.
  52. K. Tan, S. Zuluaga, H. Wang, P. Canepa, K. Soliman, J. Cure, J. Li, T. Thonhauser, and Y.J. Chabal, Interaction of acid gases SO2 and NO2 with coordinately unsaturated metal organic frameworks: M-MOF-74 (M = Zn, Mg, Ni, Co), Chem. Mater. 29, 4227 (2017), DOI: 10.1021/acs.chemmater.7b00005.
  53. Y. Lin, E. Welchman, T. Thonhauser, and W.L. Mao, The structure and unconventional dihydrogen bonding of a pressure-stabilized hydrogen-rich (NH3BH3)(H2)x (x = 1.5) compound, J. Mater. Chem. A 5, 7111 (2017), DOI: 10.1039/c7ta01005b.
  54. E. Welchman and T. Thonhauser, Decomposition mechanisms in metal borohydrides and their ammoniates, J. Mater. Chem. A 5, 4084 (2017), DOI: 10.1039/C6TA09423F.
  55. D. Harrison, E. Welchman, and T. Thonhauser, H4-Alkanes: A new class of hydrogen storage material?, Int. J. Hydrogen Energy 42, 2223 (2017), DOI: 10.1016/j.ijhydene.2016.12.144.
  56. P.J. Diemer, J. Hayes, E. Welchman, R. Hallani, S.J. Pookpanratana, C.A. Hacker, C.A. Richter, J.E. Anthony, T. Thonhauser, and O.D. Jurchescu, The influence of isomer purity on trap states and performance of organic thin-film transistors, Adv. Electron. Mater. 3, 1600294 (2017), DOI: 10.1002/aelm.201600294.
  57. 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.
  58. Z.A. Lamport, A.D. Broadnax, D. Harrison, K.J. Barth, L. Mendenhall, C.T. Hamilton, M. Guthold, T. Thonhauser, M.E. Welker, and O.D. Jurchescu, Fluorinated benzalkylsilane molecular rectifiers, Sci. Rep. 6, 38092 (2016), DOI: 10.1038/srep38092.
  59. C.A. Arter, S. Zuluaga, D. Harrison, E. Welchman, and T. Thonhauser, Fivefold increase of hydrogen uptake in MOF74 through linker decorations, Phys. Rev. B 94, 144105 (2016), DOI: 10.1103/PhysRevB.94.144105.
  60. S. Zuluaga, E.M.A. Fuentes-Fernandez, K. Tan, C.A. Arter, J. Li, Y.J. Chabal, and T. Thonhauser, Chemistry in confined spaces: Reactivity of the Zn-MOF-74 channels, J. Mater. Chem. A 4, 13176 (2016), DOI: 10.1039/C6TA04388G.
  61. S. Zuluaga, E.M.A. Fuentes-Fernandez, K. Tan, J. Li, Y.J. Chabal, and T. Thonhauser, Cluster assisted water dissociation mechanism in MOF-74 and controlling it using helium, J. Mater. Chem. A 4, 11524 (2016), DOI: 10.1039/C6TA02501C.
  62. S. Zuluaga, E.M.A. Fuentes-Fernandez, K. Tan, F. Xu, J. Li, Y.J. Chabal, and T. Thonhauser, Understanding and controlling water stability of MOF-74, J. Mater. Chem. A 4, 5176 (2016), DOI: 10.1039/C5TA10416E.
  63. D. Harrison and T. Thonhauser, Suppressing diborane production during the hydrogen release of metal borohydrides: The example of alloyed Al(BH4)3, Int. J. Hydrogen Energy 41, 3571 (2016), DOI: 10.1016/j.ijhydene.2015.12.159.
  64. 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.
  65. E. Welchman and T. Thonhauser, Lowering the hydrogen desorption temperature of NH3BH3 through B-group substitutions, J. Mater. Chem. A 3, 18528 (2015), DOI: 10.1039/c5ta02955d.
  66. K. Berland, V.R. Cooper, K. Lee, E. Schröder, T. Thonhauser, P. Hyldgaard, and B.I. Lundqvist, van der Waals forces in density functional theory: a review of the vdW-DF method, Rep. Prog. Phys. 78, 066501 (2015), DOI: 10.1088/0034-4885/78/6/066501.
  67. K. Tan, S. Zuluaga, Q. Gong, Y. Gao, N. Nijem, J. Li, T. Thonhauser, and Y.J. Chabal, Competitive coadsorption of CO2 with H2O, NH3, SO2, NO, NO2, N2, O2, and CH4 in M-MOF-74 (M = Mg, Co, Ni): The role of hydrogen bonding, Chem. Mater. 27, 2203 (2015), DOI: 10.1021/acs.chemmater.5b00315.
  68. P. Canepa, K. Tan, Y. Du, H. Lu, Y.J. Chabal, and T. Thonhauser, Structural, elastic, thermal, and electronic responses of small-molecule-loaded metal-organic framework materials, J. Mater. Chem. A 3, 986 (2015), DOI: 10.1039/C4TA03968H.
  69. S. Zuluaga, L.-H. Liu, N. Shafiq, S.M. Rupich, J.-F. Veyan, Y.J. Chabal, and T. Thonhauser, Structural band-gap tuning in g-C3N4, Phys. Chem. Chem. Phys. 17, 957 (2015), DOI: 10.1039/c4cp05164e.
  70. K. Tan, N. Nijem, Y. Gao, S. Zuluaga, J. Li, T. Thonhauser, and Y.J. Chabal, Water interactions in metal organic frameworks, Cryst. Eng. Comm. 17, 247 (2015), DOI: 10.1039/C4CE01406E.
  71. K. Tan, S. Zuluaga, Q. Gong, P. Canepa, H. Wang, J. Li, Y.J. Chabal, and T. Thonhauser, Water reaction mechanism in metal organic frameworks with coordinatively unsaturated metal ions: MOF-74, Chem. Mater. 26, 6886 (2014), DOI: 10.1021/cm5038183.
  72. D. Harrison and T. Thonhauser, Tuning the hydrogen desorption of Mg(BH4)2 through Zn alloying, Phys. Rev. B 90, 125152 (2014), DOI: 10.1103/PhysRevB.90.125152.
  73. E. Welchman, P. Giannozzi, and T. Thonhauser, Positional disorder in ammonia borane at ambient conditions, Phys. Rev. B 89, 180101(R) (2014), DOI: 10.1103/PhysRevB.89.180101.
  74. K. Berland, C.A. Arter, V.R. Cooper, K. Lee, B.I. Lundqvist, E. Schröder, T. Thonhauser, and P. Hyldgaard, van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions, J. Chem. Phys. 140, 18A539 (2014), DOI: 10.1063/1.4871731.
  75. S. Zuluaga, P. Canepa, K. Tan, Y.J. Chabal, and T. Thonhauser, Study of van der Waals bonding and interactions in metal organic framework materials, J. Phys.: Condens. Matter 26, 133002 (2014), DOI: 10.1088/0953-8984/26/13/133002.
  76. 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), DOI: 10.1021/cm401270b.
  77. P. Canepa, C.A. Arter, E.M. Conwill, D.H. Johnson, B.A. Shoemaker, K.Z. Soliman, and T. Thonhauser, High-throughput screening of small-molecule adsorption in MOF, J. Mater. Chem. A 1, 13597 (2013), DOI: 10.1039/c3ta12395b.
  78. 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), DOI: 10.1021/ja400754p.
  79. B. Kolb, M. Kertesz, and T. Thonhauser, Binding interactions in dimers of phenalenyl and closed-shell analogues, J. Phys. Chem. A 117, 3642 (2013), DOI: 10.1021/jp3095424.
  80. M.G. Lopez, P. Canepa, and T. Thonhauser, NMR study of small molecule adsorption in MOF-74-Mg, J. Chem. Phys. 138, 154704 (2013), DOI: 10.1063/1.4800952.
  81. P. Canepa, Y.J. Chabal, and T. Thonhauser, When metal organic frameworks turn into linear magnets, Phys. Rev. B 87, 094407 (2013), DOI: 10.1103/PhysRevB.87.094407.
  82. 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), DOI: 10.1103/PhysRevLett.110.026102.
  83. N. Nijem, P. Canepa, L. Kong, H. Wu, J. Li, T. Thonhauser, and Y.J. Chabal, Spectroscopic characterization of van der Waals interactions in a metal organic framework with unsaturated metal centers: MOF-74-Mg, J. Phys.: Condens. Matter 24, 424203 (2012), DOI: 10.1088/0953-8984/24/42/424203.
  84. R. Sabatini, E. Kucukbenli, B. Kolb, T. Thonhauser, and S. de Gironcoli, Structural evolution of amino acid crystals under stress from a non-empirical density functional, J. Phys.: Condens. Matter 24, 424209 (2012), DOI: 10.1088/0953-8984/24/42/424209.
  85. Q. Li and T. Thonhauser, A theoretical study of the hydrogen-storage potential of (H2)4CH4 in metal organic framework materials and carbon nanotubes, J. Phys.: Condens. Matter 24, 424204 (2012), DOI: 10.1088/0953-8984/24/42/424204.
  86. 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), DOI: 10.1021/ja305754f.
  87. K. Lee, B. Kolb, T. Thonhauser, D. Vanderbilt, and D.C. Langreth, Structure and energetics of a ferroelectric organic crystal of phenazine and chloranilic acid, Phys. Rev. B 86, 104102 (2012), DOI: 10.1103/PhysRevB.86.104102.
  88. 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), DOI: 10.1021/cm301427w.
  89. B. Kolb and T. Thonhauser, Molecular biology at the quantum level: Can modern DFT forge the path?, Nano LIFE 2, 1230006 (2012), DOI: 10.1142/S1793984412300063.
  90. Y. Yao, N. Nijem, J. Li, Y.J. Chabal, D.C. Langreth, and T. Thonhauser, Analyzing the frequency shift of physiadsorbed CO2 in metal organic framework materials, Phys. Rev. B 85, 064302 (2012), DOI: 10.1103/PhysRevB.85.064302.
  91. M.G. Lopez, D. Vanderbilt, T. Thonhauser, and I. Souza, Wannier-based calculation of the orbital magnetization in crystals, Phys. Rev. B 85, 014435 (2012), DOI: 10.1103/PhysRevB.85.014435.
  92. Y. Lin, H. Ma, C.W. Matthews, B. Kolb, S. Sinogeikin, T. Thonhauser, and W.L. Mao, Experimental and theoretical studies on a high pressure monoclinic phase of ammonia borane, J. Phys. Chem. C 116, 2172 (2012), DOI: 10.1021/jp206726t.
  93. Q. Li, B. Kolb, G. Roman-Perez, J.M. Soler, F. Yndurain, L. Kong, D.C. Langreth, and T. Thonhauser, Ab initio energetics and kinetics study of H2 and CH4 in the SI clathrate hydrate, Phys. Rev. B 84, 153103 (2011), DOI: 10.1103/PhysRevB.84.153103.
  94. B. Kolb and T. Thonhauser, van der Waals density functional study of energetic, structural, and vibrational properties of small water clusters and ice Ih, Phys. Rev. B 84, 045116 (2011), DOI: 10.1103/PhysRevB.84.045116.
  95. A. Bil, B. Kolb, R. Atkinson, D.G. Pettifor, T. Thonhauser, and A.N. Kolmogorov, van der Waals interactions in the ground state of Mg(BH4)2 from density functional theory, Phys. Rev. B 83, 224103 (2011), DOI: 10.1103/PhysRevB.83.224103.
  96. T. Thonhauser, Theory of orbital magnetization in solids, Int. J. Mod. Phys. B 25, 1429 (2011), DOI: 10.1142/S0217979211058912.
  97. D. Ceresoli, N. Marzari, M.G. Lopez, and T. Thonhauser, Ab initio converse NMR approach for pseudopotentials, Phys. Rev. B 81, 184424 (2010), DOI: 10.1103/PhysRevB.81.184424.
  98. M. Mura, A. Gulans, T. Thonhauser, and L. Kantorovich, Role of van der Waals interaction in forming molecule-metal junctions: flat organic molecules on the Au(111) surface, Phys. Chem. Chem. Phys. 12, 4759 (2010), DOI: 10.1039/b920121a.
  99. T. Thonhauser, D. Ceresoli, A.A. Mostofi, N. Marzari, R. Resta, and D. Vanderbilt, A converse approach to the calculation of NMR shielding tensors, J. Chem. Phys. 131, 101101 (2009), DOI: 10.1063/1.3216028.
  100. S. Li, V.R. Cooper, T. Thonhauser, B.I. Lundqvist, and D.C. Langreth, Stacking interactions and DNA intercalation, J. Phys. Chem. B 113, 11166 (2009), DOI: 10.1021/jp905765c.
  101. T. Thonhauser, D. Ceresoli, and N. Marzari, NMR shifts for polycyclic aromatic hydrocarbons from first-principles, Int. J. Quantum Chem. 109, 3336 (2009), DOI: 10.1002/qua.21941.
  102. D.C. Langreth, B.I. Lundqvist, S.D. Chakarova-Käck, V.R. Cooper, M. Dion, P. Hyldgaard, A. Kelkkanen, J. Kleis, L. Kong, S. Li, P.G. Moses, E. Murray, A. Puzder, H. Rydberg, E. Schröder, and T. Thonhauser, A density functional for sparse matter, J. Phys.: Condens. Matter 21, 084203 (2009), DOI: 10.1088/0953-8984/21/8/084203.
  103. S. Li, V.R. Cooper, T. Thonhauser, A. Puzder, and D.C. Langreth, A density functional theory study of the benzene-water complex, J. Phys. Chem. A 112, 9031 (2008), DOI: 10.1021/jp801693p.
  104. V.R. Cooper, T. Thonhauser, and D.C. Langreth, An application of the van der Waals density functional: Hydrogen bonding and stacking interactions between nucleobases, J. Chem. Phys. 128, 204102 (2008), DOI: 10.1063/1.2924133.
  105. J. Hooper, V.R. Cooper, T. Thonhauser, N.A. Romero, F. Zerilli, and D.C. Langreth, Predicting C-H/pi interactions with nonlocal density functional theory, ChemPhysChem 9, 891 (2008), DOI: 10.1002/cphc.200700715.
  106. V.R. Cooper, T. Thonhauser, A. Puzder, E. Schröder, B.I. Lundqvist, and D.C. Langreth, Stacking interactions and the twist of DNA, J. Am. Chem. Soc. 130, 1304 (2008), DOI: 10.1021/ja0761941.
  107. T. Thonhauser, V.R. Cooper, S. Li, A. Puzder, P. Hyldgaard, and D.C. Langreth, Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond, Phys. Rev. B 76, 125112 (2007), DOI: 10.1103/PhysRevB.76.125112.
  108. T. Thonhauser and D. Vanderbilt, Insulator/Chern-insulator transition in the Haldane model, Phys. Rev. B 74, 235111 (2006), DOI: 10.1103/PhysRevB.74.235111.
  109. D. Ceresoli, T. Thonhauser, D. Vanderbilt, and R. Resta, Orbital magnetization in crystalline solids: Multi-band insulators, Chern insulators, and metals, Phys. Rev. B 74, 024408 (2006), DOI: 10.1103/PhysRevB.74.024408.
  110. T. Thonhauser and K.M. Rabe, Fcc breathing instability in BaBiO3 from first principles, Phys. Rev. B 73, 212106 (2006), DOI: 10.1103/PhysRevB.73.212106.
  111. T. Thonhauser, A. Puzder, and D.C. Langreth, Interaction energies of monosubstituted benzene dimers via nonlocal density functional theory, J. Chem. Phys. 124, 164106 (2006), DOI: 10.1063/1.2189230.
  112. T. Thonhauser, D. Ceresoli, D. Vanderbilt, and R. Resta, Orbital magnetization in periodic insulators, Phys. Rev. Lett. 95, 137205 (2005), DOI: 10.1103/PhysRevLett.95.137205.
  113. R. Resta, D. Ceresoli, T. Thonhauser, and D. Vanderbilt, Orbital magnetization in extended systems, ChemPhysChem 6, 1815 (2005), DOI: 10.1002/cphc.200400641.
  114. T. Thonhauser and G.D. Mahan, Predicted Raman spectra of Si [111] nanowires, Phys. Rev. B 71, 081307(R) (2005), DOI: 10.1103/PhysRevB.71.081307.
  115. T. Thonhauser, G.D. Mahan, L. Zikatanov, and J. Roe, Improved supercooling in transient thermoelectrics, Appl. Phys. Lett. 85, 3247 (2004), DOI: 10.1063/1.1806276.
  116. C. Ambrosch-Draxl, T. Thonhauser, and E.Ya. Sherman, The role of doping and pressure in Hg based high Tc cuprates: A theoretical study, Current Appl. Phys. 8, 149 (2008), DOI: 10.1016/j.cap.2007.04.016.
  117. V. Bellini, F. Manghi, T. Thonhauser, and C. Ambrosch-Draxl, Structure optimization effects on the electronic and vibrational properties of Bi2Sr2CaCu2O8, Phys. Rev. B 69, 184508 (2004), DOI: 10.1103/PhysRevB.69.184508.
  118. T. Thonhauser, T.J. Scheidemantel, and J.O. Sofo, Improved thermoelectric devices using bismuth alloys, Appl. Phys. Lett. 85, 588 (2004), DOI: 10.1063/1.1775286.
  119. C. Ambrosch-Draxl, E.Y. Sherman, H. Auer, and T. Thonhauser, Hole doping and inhomogeneous charge distribution in high Tc cuprates investigated from first principles, J. Supercond. 17, 215 (2004), DOI: 10.1023/B:JOSC.0000021216.28351.e7.
  120. C. Ambrosch-Draxl , E.Ya. Sherman, H. Auer, and T. Thonhauser, Pressure-induced hole doping of the Hg-based cuprate superconductors, Phys. Rev. Lett. 92, 187004 (2004), DOI: 10.1103/PhysRevLett.92.187004.
  121. T. Thonhauser, H. Auer, E.Ya. Sherman, and C. Ambrosch-Draxl, First-principles study of HgBa2Can-1CunO2n+2 under pressure, Phys. Rev. B 69, 104508 (2004), DOI: 10.1103/PhysRevB.69.104508.
  122. C. Ambrosch-Draxl, E.Ya. Sherman, H. Auer, and T. Thonhauser, First-principles study on the creation of holes in high Tc cuprates, phys. stat. sol. (b) 241, 1199 (2004), DOI: 10.1002/pssb.200304485.
  123. T. Thonhauser and G.D. Mahan, Phonon modes in Si [111] nanowires, Phys. Rev. B 69, 075213 (2004), DOI: 10.1103/PhysRevB.69.075213.
  124. T. Thonhauser, Influence of negative pressure on thermoelectric properties of Sb2Te3, Solid State Commun. 129, 249 (2004), DOI: 10.1016/j.ssc.2003.10.006.
  125. G.D. Mahan, G.S. Jeon, and T. Thonhauser, Influence of stress on thermoelectric properties of antimony telluride, Mat. Res. Soc. Symp. Proc. 793, S10.1.1 (2004), DOI: 10.1557/PROC-793-S10.1.
  126. T. Thonhauser and G.D. Mahan, Influence of stress on the power factor of antimony telluride, Proceedings of the 22. International Conference on Thermoelectrics, La Grande-Motte, France, IEEE, p. 19 (2003), DOI: 10.1109/ICT.2003.1287439.
  127. T. Thonhauser, G.S. Jeon, G.D. Mahan, and J.O. Sofo, Stress-induced defects in Sb2Te3, Phys. Rev. B 68, 205207 (2003), DOI: 10.1103/PhysRevB.68.205207.
  128. T.J. Scheidemantel, C. Ambrosch-Draxl, T. Thonhauser, J.V. Badding, and J.O. Sofo, Transport coefficients from first-principles calculations, Phys. Rev. B 68, 125210 (2003), DOI: 10.1103/PhysRevB.68.125210.
  129. T. Thonhauser, T.J. Scheidemantel, J.O. Sofo, J.V. Badding, and G.D. Mahan, Thermoelectric properties of Sb2Te3 under pressure and uniaxial stress, Phys. Rev. B 68, 085201 (2003), DOI: 10.1103/PhysRevB.68.085201.
  130. T. Thonhauser and C. Ambrosch-Draxl, Doping dependence of the electronic structure and the Raman-active modes in La2-xBaxCuO4, Phys. Rev. B 67, 134508 (2003), DOI: 10.1103/PhysRevB.67.134508.
  131. T. Thonhauser, C. Ambrosch-Draxl, and D.J. Singh, Stress and pressure within the linearized-augmented plane-wave method, Solid State Commun. 124, 275 (2002), DOI: 10.1016/S0038-1098(02)00181-3.
  132. T. Thonhauser and C. Ambrosch-Draxl, Effect of Ba-doping on zone-boundary phonons in La2CuO4, Physica C 341-348, 281 (2000), DOI: 10.1016/S0921-4534(00)00480-9.