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. 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
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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
  8. 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
  9. 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
  10. 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
  11. 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
  12. 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
  13. 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
  14. 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
  15. 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
  16. 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
  17. 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
  18. 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
  19. 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
  20. 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
  21. 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
  22. 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
  23. 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
  24. 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
  25. 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
  26. 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
  27. 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
  28. 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
  29. 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
  30. D. Harrison and T. Thonhauser
    Thermodynamics of hydrogen release in complexed borohydrides
    Phys. Rev. Mater. 2, 065403 (2018).
    DOI: 10.1103/PhysRevMaterials.2.065403
  31. 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
  32. 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
  33. 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
  34. 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
  35. 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
  36. 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
  37. 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
  38. 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
  39. E. Welchman and T. Thonhauser
    Decomposition mechanisms in metal borohydrides and their ammoniates
    J. Mater. Chem. A 5, 4084 (2017).
    DOI: 10.1039/C6TA09423F
  40. 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
  41. 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
  42. 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
  43. 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
  44. 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
  45. 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
  46. 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
  47. 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
  48. 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
  49. 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
  50. 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
  51. 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
  52. 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
  53. 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
  54. 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
  55. 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
  56. 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
  57. 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
  58. 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
  59. 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
  60. 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
  61. 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
  62. 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
  63. 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
  64. 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
  65. 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
  66. 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
  67. 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
  68. 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
  69. 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
  70. 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
  71. 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
  72. 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
  73. 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
  74. 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
  75. 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
  76. 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
  77. 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
  78. 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
  79. 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
  80. 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
  81. T. Thonhauser
    Theory of orbital magnetization in solids
    Int. J. Mod. Phys. B 25, 1429 (2011).
    DOI: 10.1142/S0217979211058912
  82. 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
  83. 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
  84. 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
  85. 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
  86. 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
  87. 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
  88. 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
  89. 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
  90. 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
  91. 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
  92. 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
  93. 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
  94. 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
  95. 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
  96. 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
  97. 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
  98. R. Resta, D. Ceresoli, T. Thonhauser, and D. Vanderbilt
    Orbital magnetization in extended systems
    ChemPhysChem 6, 1815 (2005).
    DOI: 10.1002/cphc.200400641
  99. 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
  100. 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
  101. 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
  102. 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
  103. 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
  104. 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
  105. 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
  106. 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
  107. 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
  108. T. Thonhauser and G.D. Mahan
    Phonon modes in Si [111] nanowires
    Phys. Rev. B 69, 075213 (2004).
    DOI: 10.1103/PhysRevB.69.075213
  109. 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
  110. 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
  111. 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
  112. 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
  113. 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
  114. 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
  115. 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
  116. 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
  117. 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