Books

  1. T. Thonhauser
    Stress and Strain in Solids: A Formalism for the LAPW Method
    Aachen, Shaker Verlag (2001).
    ISBN: 3-8265-9690-0


Book Chapters

  1. D. Harrison, E. Welchman, Y.J. Chabal, and T. Thonhauser
    Materials for Hydrogen Storage, Vol. 6: Energy Storage, in
    The Handbook of Clean Energy Systems, ed. J. Yan.
    Hoboken, NJ, Wiley (2014).


Papers

  1. 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
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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
  8. 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
  9. 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
  10. 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
  11. 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
  12. 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
  13. 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
  14. 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
  15. 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
  16. 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
  17. 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
  18. 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
  19. 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
  20. 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
  21. 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
  22. 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
  23. 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
  24. 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
  25. 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
  26. 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
  27. 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
  28. T. Thonhauser
    Theory of orbital magnetization in solids
    Int. J. Mod. Phys. B 25, 1429 (2011).
    DOI: 10.1142/S0217979211058912
  29. 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
  30. 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
  31. 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
  32. 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
  33. 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
  34. 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
  35. 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
  36. 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
  37. 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
  38. 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
  39. 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
  40. 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
  41. 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
  42. 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
  43. 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
  44. 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
  45. R. Resta, D. Ceresoli, T. Thonhauser, and D. Vanderbilt
    Orbital magnetization in extended systems
    ChemPhysChem 6, 1815 (2005).
    DOI: 10.1002/cphc.200400641
  46. 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
  47. 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
  48. 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
  49. 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
  50. 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
  51. 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
  52. 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
  53. 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
  54. 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
  55. T. Thonhauser and G.D. Mahan
    Phonon modes in Si [111] nanowires
    Phys. Rev. B 69, 075213 (2004).
    DOI: 10.1103/PhysRevB.69.075213
  56. 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
  57. 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
  58. 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
  59. 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
  60. 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
  61. 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
  62. 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
  63. 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
  64. 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