Timo Thonhauser
TitleCited byYear
Advanced capabilities for materials modelling with Quantum ESPRESSO
P Giannozzi, O Andreussi, T Brumme, O Bunau, MB Nardelli, M Calandra, ...
Journal of Physics: Condensed Matter 29 (46), 465901, 2017
9692017
Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
T Thonhauser, VR Cooper, S Li, A Puzder, P Hyldgaard, DC Langreth
Physical Review B 76 (12), 125112, 2007
9392007
Transport coefficients from first-principles calculations
TJ Scheidemantel, C Ambrosch-Draxl, T Thonhauser, JV Badding, ...
Physical Review B 68 (12), 125210, 2003
5442003
A density functional for sparse matter
DC Langreth, BI Lundqvist, SD Chakarova-Käck, VR Cooper, M Dion, ...
Journal of Physics: Condensed Matter 21 (8), 084203, 2009
4812009
van der Waals forces in density functional theory: a review of the vdW-DF method
K Berland, VR Cooper, K Lee, E Schröder, T Thonhauser, P Hyldgaard, ...
Reports on Progress in Physics 78 (6), 066501, 2015
4062015
Stability and Hydrolyzation of Metal Organic Frameworks with Paddle-Wheel SBUs upon Hydration
K Tan, N Nijem, P Canepa, Q Gong, J Li, T Thonhauser, YJ Chabal
Chemistry of Materials 24 (16), 3153-3167, 2012
2502012
Orbital magnetization in periodic insulators
T Thonhauser, D Ceresoli, D Vanderbilt, R Resta
Physical review letters 95 (13), 137205, 2005
2262005
Tuning the Gate Opening Pressure of Metal–Organic Frameworks (MOFs) for the Selective Separation of Hydrocarbons
N Nijem, H Wu, P Canepa, A Marti, KJ Balkus Jr, T Thonhauser, J Li, ...
Journal of the American Chemical Society 134 (37), 15201-15204, 2012
2182012
Stacking interactions and the twist of DNA
VR Cooper, T Thonhauser, A Puzder, E Schröder, BI Lundqvist, ...
Journal of the American Chemical Society 130 (4), 1304-1308, 2008
1942008
Thermoelectric properties of Sb 2 Te 3 under pressure and uniaxial stress
T Thonhauser, TJ Scheidemantel, JO Sofo, JV Badding, GD Mahan
Physical Review B 68 (8), 085201, 2003
1862003
Orbital magnetization in crystalline solids: Multi-band insulators, Chern insulators, and metals
D Ceresoli, T Thonhauser, D Vanderbilt, R Resta
Physical Review B 74 (2), 024408, 2006
1592006
Spin Signature of Nonlocal Correlation Binding in Metal-Organic Frameworks
T Thonhauser, S Zuluaga, CA Arter, K Berland, E Schröder, P Hyldgaard
Physical Review Letters 115 (13), 136402, 2015
1372015
Stacking interactions and DNA intercalation
S Li, VR Cooper, T Thonhauser, BI Lundqvist, DC Langreth
The Journal of Physical Chemistry B 113 (32), 11166-11172, 2009
1292009
Role of van der waals interaction in forming molecule-metal junctions: flat organic molecules on the au (111) surface
M Mura, A Gulans, T Thonhauser, L Kantorovich
Physical Chemistry Chemical Physics 12 (18), 4759-4767, 2010
1092010
Insulator/Chern-insulator transition in the Haldane model
T Thonhauser, D Vanderbilt
Physical Review B 74 (23), 235111, 2006
1032006
Interaction energies of monosubstituted benzene dimers via nonlocal density functional theory
T Thonhauser, A Puzder, DC Langreth
The Journal of chemical physics 124 (16), 164106, 2006
952006
van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions
K Berland, CA Arter, VR Cooper, K Lee, BI Lundqvist, E Schröder, ...
The Journal of chemical physics 140 (18), 18A539, 2014
912014
Diffusion of Small Molecules in Metal Organic Framework Materials
P Canepa, N Nijem, YJ Chabal, T Thonhauser
Physical review letters 110 (2), 026102, 2013
872013
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
K Tan, S Zuluaga, Q Gong, Y Gao, N Nijem, J Li, T Thonhauser, ...
Chemistry of Materials 27 (6), 2203-2217, 2015
812015
Water interactions in metal organic frameworks
K Tan, N Nijem, Y Gao, S Zuluaga, J Li, T Thonhauser, YJ Chabal
CrystEngComm 17 (2), 247-260, 2015
812015
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Articles 1–20