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. T. Jenkins, A. Martins Silva, M.G. Menezes, T. Thonhauser, and S. Ullah, THD-C sheet: A novel nonbenzenoid carbon allotrope with tetra-, hexa-, and dodeca-membered rings, J. Phys. Chem. C 128, 10982 (2024), DOI: 10.1021/acs.jpcc.4c01870.
  2. X. Li, A.A. Bezrukov, W. Graham, D. Sensharma, X.-J. Kong, T. Thonhauser, and M.J. Zaworotko, Modulation of water vapor sorption by pore Engineering in isostructural square lattice topology coordination networks, ACS Appl. Mater. Interfaces 16, 34402 (2024), DOI: 10.1021/acsami.4c06412.
  3. 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.
  4. 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.
  5. T. Jenkins, D. Chakraborty, K. Berland, and T. Thonhauser, Reduced-gradient analysis of molecular adsorption on graphene with nonlocal density functionals, Phys. Rev. B 109, 35427 (2024), DOI: 10.1103/PhysRevB.109.035427.
  6. 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.
  7. 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.
  8. 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.
  9. 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.
  10. 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.
  11. 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.
  12. 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.
  13. 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.
  14. 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.
  15. 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.
  16. 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.
  17. 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.
  18. 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.
  19. 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.
  20. 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.
  21. 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.
  22. 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.
  23. 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.
  24. 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.
  25. 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.
  26. 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.
  27. 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.
  28. 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.
  29. 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.
  30. 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.
  31. 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.
  32. 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.
  33. 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.
  34. 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.
  35. 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.
  36. 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.
  37. 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.
  38. 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.
  39. 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.
  40. 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.
  41. 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.
  42. 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.
  43. 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.
  44. 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.
  45. 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.
  46. 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.
  47. 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.
  48. 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.
  49. 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.
  50. 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.
  51. D. Harrison and T. Thonhauser, Thermodynamics of hydrogen release in complexed borohydrides, Phys. Rev. Mater. 2, 065403 (2018), DOI: 10.1103/PhysRevMaterials.2.065403.
  52. 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.
  53. 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.
  54. 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.
  55. 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.
  56. 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.
  57. 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.
  58. 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.
  59. 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.
  60. E. Welchman and T. Thonhauser, Decomposition mechanisms in metal borohydrides and their ammoniates, J. Mater. Chem. A 5, 4084 (2017), DOI: 10.1039/C6TA09423F.
  61. 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.
  62. 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.
  63. 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.
  64. 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.
  65. 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.
  66. 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.
  67. 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.
  68. 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.
  69. 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.
  70. 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.
  71. 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.
  72. 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.
  73. 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.
  74. 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.
  75. 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.
  76. 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.
  77. 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.
  78. 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.
  79. 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.
  80. 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.
  81. 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.
  82. 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.
  83. 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.
  84. 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.
  85. 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.
  86. 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.
  87. 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.
  88. 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.
  89. 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.
  90. 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.
  91. 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.
  92. 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.
  93. 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.
  94. 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.
  95. 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.
  96. 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.
  97. 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.
  98. 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.
  99. 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.
  100. 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.
  101. 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.
  102. T. Thonhauser, Theory of orbital magnetization in solids, Int. J. Mod. Phys. B 25, 1429 (2011), DOI: 10.1142/S0217979211058912.
  103. 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.
  104. 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.
  105. 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.
  106. 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.
  107. 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.
  108. 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.
  109. 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.
  110. 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.
  111. 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.
  112. 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.
  113. 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.
  114. 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.
  115. 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.
  116. 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.
  117. 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.
  118. 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.
  119. R. Resta, D. Ceresoli, T. Thonhauser, and D. Vanderbilt, Orbital magnetization in extended systems, ChemPhysChem 6, 1815 (2005), DOI: 10.1002/cphc.200400641.
  120. 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.
  121. 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.
  122. 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.
  123. 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.
  124. 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.
  125. 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.
  126. 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.
  127. 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.
  128. 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.
  129. T. Thonhauser and G.D. Mahan, Phonon modes in Si [111] nanowires, Phys. Rev. B 69, 075213 (2004), DOI: 10.1103/PhysRevB.69.075213.
  130. 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.
  131. 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.
  132. 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.
  133. 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.
  134. 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.
  135. 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.
  136. 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.
  137. 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.
  138. 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.