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T. Thonhauser

Identifiers

  • name variant T. Thonhauser 0.60 · backfill

Papers (39)

  1. van der Waals density functional with corrected $C_6$ coefficients cond-mat.mtrl-sci · 2019 · author #3
  2. Advanced capabilities for materials modelling with Quantum ESPRESSO cond-mat.mtrl-sci · 2017 · author #46
  3. H4-Alkanes: A new class of hydrogen storage material? cond-mat.mtrl-sci · 2017 · author #3
  4. Chemistry in confined spaces: Reactivity of the Zn-MOF-74 channels physics.chem-ph · 2016 · author #7
  5. Cluster Assisted Water Dissociation Mechanism in MOF-74 and Controlling it Using Helium cond-mat.mtrl-sci · 2016 · author #6
  6. Understanding and Controlling Water Stability of MOF-74 cond-mat.mtrl-sci · 2016 · author #7
  7. Suppressing diborane production during the hydrogen release of metal borohydrides: The example of alloyed Al(BH$_4$)$_3$ cond-mat.mtrl-sci · 2016 · author #2
  8. Spin signature of nonlocal-correlation binding in metal organic frameworks cond-mat.mtrl-sci · 2015 · author #1
  9. van der Waals forces in density functional theory: The vdW-DF method cond-mat.mtrl-sci · 2014 · author #5
  10. Tuning the hydrogen desorption of Mg(BH$_4$)$_2$ through Zn alloying cond-mat.mtrl-sci · 2014 · author #2
  11. Structural, elastic, thermal, and electronic response of small-molecule-loaded metal organic framework materials cond-mat.mtrl-sci · 2014 · author #6
  12. Positional disorder in ammonia borane at ambient conditions cond-mat.mtrl-sci · 2014 · author #3
  13. van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions cond-mat.mtrl-sci · 2014 · author #7
  14. High-throughput screening of small-molecule adsorption in MOF cond-mat.mtrl-sci · 2013 · author #7
  15. NMR study of small molecule adsorption in MOF-74-Mg cond-mat.mtrl-sci · 2013 · author #3
  16. When metal organic frameworks turn into linear magnets cond-mat.mtrl-sci · 2013 · author #3
  17. Diffusion of Small Molecules in Metal Organic Framework Materials cond-mat.mtrl-sci · 2012 · author #4
  18. Tuning the Gate Opening Pressure of Metal Organic Frameworks (MOFs) for the Selective Separation of Hydro-carbons cond-mat.mtrl-sci · 2012 · author #7
  19. A theoretical study of the hydrogen-storage potential of (H_2)_4CH_4 in metal organic framework materials and carbon nanotubes cond-mat.mtrl-sci · 2012 · author #2
  20. Molecular Biology at the Quantum Level: Can Modern Density Functional Theory Forge the Path? physics.bio-ph · 2012 · author #2
  21. Structure and energetics of a ferroelectric organic crystal of phenazine and chloranilic acid cond-mat.mtrl-sci · 2012 · author #3
  22. Analyzing the frequency shift of physiadsorbed CO2 in metal organic framework materials cond-mat.mtrl-sci · 2012 · author #6
  23. Wannier-based calculation of the orbital magnetization in crystals cond-mat.mtrl-sci · 2011 · author #3
  24. vdW-DF Study of energetic, structural, and vibrational properties of small water clusters and ice Ih cond-mat.soft · 2011 · author #2
  25. Ab initio energetics and kinetics study of H_2 and CH_4 in the SI Clathrate Hydrate cond-mat.mtrl-sci · 2011 · author #8
  26. Theory of Orbital Magnetization in Solids cond-mat.mtrl-sci · 2011 · author #1
  27. Van der Waals interactions in the ground state of Mg(BH4)2 from density functional theory cond-mat.mtrl-sci · 2011 · author #5
  28. An ab-initio converse NMR approach for pseudopotentials cond-mat.mtrl-sci · 2010 · author #4
  29. NMR shifts for polycyclic aromatic hydrocarbons from first-principles cond-mat.mtrl-sci · 2009 · author #1
  30. A converse approach to the calculation of NMR shielding tensors cond-mat.mtrl-sci · 2007 · author #1
  31. Predicting C-H/$\pi$ interactions with nonlocal density functional theory cond-mat.mtrl-sci · 2007 · author #3
  32. Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond cond-mat.mtrl-sci · 2007 · author #1
  33. The insulator/Chern-insulator transition in the Haldane model cond-mat.mes-hall · 2006 · author #1
  34. Orbital magnetization in crystalline solids: Multi-band insulators, Chern insulators, and metals cond-mat.mtrl-sci · 2005 · author #2
  35. Interaction energies of monosubstituted benzene dimers via nonlocal density functional theory cond-mat.mtrl-sci · 2005 · author #1
  36. Fcc breathing instability in BaBiO_3 from first principles cond-mat.other · 2005 · author #1
  37. Orbital magnetization in periodic insulators cond-mat.mtrl-sci · 2005 · author #1
  38. Pressure-induced hole doping of the Hg-based cuprate superconductors cond-mat.supr-con · 2004 · author #4
  39. Structure optimization effects on the electronic properties of Bi$_2$Sr$_2$CaCu$_2$O$_8$ cond-mat.mtrl-sci · 2003 · author #3

Mentions

  • 1509.03759 #1 · backfill · confidence 0.70 T. Thonhauser
  • 1412.6827 #5 · backfill · confidence 0.70 T. Thonhauser
  • 1410.0858 #2 · backfill · confidence 0.70 T. Thonhauser
  • 1409.7124 #6 · backfill · confidence 0.70 T. Thonhauser
  • 1405.5520 #3 · backfill · confidence 0.70 T. Thonhauser
  • 1403.0797 #7 · backfill · confidence 0.70 T. Thonhauser
  • 1306.1873 #7 · backfill · confidence 0.70 T. Thonhauser
  • 1304.1578 #3 · backfill · confidence 0.70 T. Thonhauser
  • 1302.6886 #3 · backfill · confidence 0.70 T. Thonhauser
  • 1212.1935 #4 · backfill · confidence 0.70 T. Thonhauser
  • 1209.4400 #7 · backfill · confidence 0.70 T. Thonhauser
  • 1207.2447 #2 · backfill · confidence 0.70 T. Thonhauser
  • 1207.1075 #2 · backfill · confidence 0.70 T. Thonhauser
  • 1206.0060 #3 · backfill · confidence 0.70 T. Thonhauser
  • 1203.1899 #6 · backfill · confidence 0.70 T. Thonhauser
  • 1112.1938 #3 · backfill · confidence 0.70 T. Thonhauser
  • 1106.4830 #2 · backfill · confidence 0.70 T. Thonhauser
  • 1105.5780 #8 · backfill · confidence 0.70 T. Thonhauser
  • 1105.5251 #1 · backfill · confidence 0.70 T. Thonhauser
  • 1104.1784 #5 · backfill · confidence 0.70 T. Thonhauser
  • 1003.1137 #4 · backfill · confidence 0.70 T. Thonhauser
  • 0909.0776 #1 · backfill · confidence 0.70 T. Thonhauser
  • 0709.4429 #1 · backfill · confidence 0.70 T. Thonhauser
  • 0707.3393 #3 · backfill · confidence 0.70 T. Thonhauser

Frequent Coauthors