Timo Thonhauser
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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
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
Transport coefficients from first-principles calculations
TJ Scheidemantel, C Ambrosch-Draxl, T Thonhauser, JV Badding, ...
Physical Review B 68 (12), 125210, 2003
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
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
Orbital magnetization in periodic insulators
T Thonhauser, D Ceresoli, D Vanderbilt, R Resta
Physical review letters 95 (13), 137205, 2005
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
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
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
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
Topologically guided tuning of Zr-MOF pore structures for highly selective separation of C6 alkane isomers
H Wang, X Dong, J Lin, SJ Teat, S Jensen, J Cure, EV Alexandrov, Q Xia, ...
Nature Communications 9 (1), 1745, 2018
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
Capture of organic iodides from nuclear waste by metal-organic framework-based molecular traps
B Li, X Dong, H Wang, D Ma, K Tan, S Jensen, BJ Deibert, J Butler, J Cure, ...
Nature Communications 8 (1), 485, 2017
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
Insulator/Chern-insulator transition in the Haldane model
T Thonhauser, D Vanderbilt
Physical Review B 74 (23), 235111, 2006
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
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
Understanding and controlling water stability of MOF-74
S Zuluaga, EMA Fuentes-Fernandez, K Tan, F Xu, J Li, YJ Chabal, ...
Journal of Materials Chemistry A 4 (14), 5176-5183, 2016
Water Reaction Mechanism in Metal Organic Frameworks with Coordinatively Unsaturated Metal Ions: MOF-74
K Tan, S Zuluaga, Q Gong, P Canepa, H Wang, J Li, YJ Chabal, ...
Chemistry of Materials 26 (23), 6886-6895, 2014
Metal–organic framework based hydrogen-bonding nanotrap for efficient acetylene storage and separation
Y Ye, S Xian, H Cui, K Tan, L Gong, B Liang, T Pham, H Pandey, ...
Journal of the American Chemical Society 144 (4), 1681-1689, 2021
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