Next-Generation Nonlocal van der Waals Density Functional
Chakraborty, D, Berland, K, Thonhauser, T
Published in Journal of chemical theory and computation (08.09.2020)
Published in Journal of chemical theory and computation (08.09.2020)
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Journal Article
Spin Signature of Nonlocal Correlation Binding in Metal-Organic Frameworks
Thonhauser, T, Zuluaga, S, Arter, C A, Berland, K, Schröder, E, Hyldgaard, P
Published in Physical review letters (22.09.2015)
Published in Physical review letters (22.09.2015)
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Journal Article
Diffusion of small molecules in metal organic framework materials
Canepa, Pieremanuele, Nijem, Nour, Chabal, Yves J, Thonhauser, T
Published in Physical review letters (09.01.2013)
Published in Physical review letters (09.01.2013)
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Journal Article
Advanced capabilities for materials modelling with Quantum ESPRESSO
Giannozzi, P, Andreussi, O, Brumme, T, Bunau, O, Buongiorno Nardelli, M, Calandra, M, Car, R, Cavazzoni, C, Ceresoli, D, Cococcioni, M, Colonna, N, Carnimeo, I, Dal Corso, A, de Gironcoli, S, Delugas, P, DiStasio, Jr, R A, Ferretti, A, Floris, A, Fratesi, G, Fugallo, G, Gebauer, R, Gerstmann, U, Giustino, F, Gorni, T, Jia, J, Kawamura, M, Ko, H-Y, Kokalj, A, Küçükbenli, E, Lazzeri, M, Marsili, M, Marzari, N, Mauri, F, Nguyen, N L, Nguyen, H-V, Otero-de-la-Roza, A, Paulatto, L, Poncé, S, Rocca, D, Sabatini, R, Santra, B, Schlipf, M, Seitsonen, A P, Smogunov, A, Timrov, I, Thonhauser, T, Umari, P, Vast, N, Wu, X, Baroni, S
Published in Journal of physics. Condensed matter (22.11.2017)
Published in Journal of physics. Condensed matter (22.11.2017)
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Journal Article
van der Waals density functionals built upon the electron-gas tradition: facing the challenge of competing interactions
Berland, Kristian, Arter, Calvin A, Cooper, Valentino R, Lee, Kyuho, Lundqvist, Bengt I, Schröder, Elsebeth, Thonhauser, T, Hyldgaard, Per
Published in The Journal of chemical physics (14.05.2014)
Published in The Journal of chemical physics (14.05.2014)
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Journal Article
Orbital magnetization in periodic insulators
Thonhauser, T, Ceresoli, Davide, Vanderbilt, David, Resta, R
Published in Physical review letters (23.09.2005)
Published in Physical review letters (23.09.2005)
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Journal Article
NMR study of small molecule adsorption in MOF-74-Mg
Lopez, M G, Canepa, Pieremanuele, Thonhauser, T
Published in The Journal of chemical physics (21.04.2013)
Published in The Journal of chemical physics (21.04.2013)
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Journal Article
A density functional for sparse matter
Langreth, D C, Lundqvist, B I, Chakarova-Käck, S D, Cooper, V R, Dion, M, Hyldgaard, P, Kelkkanen, A, Kleis, J, Kong, Lingzhu, Li, Shen, Moses, P G, Murray, E, Puzder, A, Rydberg, H, Schröder, E, Thonhauser, T
Published in Journal of physics. Condensed matter (25.02.2009)
Published in Journal of physics. Condensed matter (25.02.2009)
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Journal Article
H4-alkanes: A new class of hydrogen storage material?
Harrison, D., Welchman, E., Thonhauser, T.
Published in International journal of hydrogen energy (26.01.2017)
Published in International journal of hydrogen energy (26.01.2017)
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Journal Article
A Density Functional Theory Study of the Benzene−Water Complex
Li, Shen, Cooper, Valentino R, Thonhauser, T, Puzder, Aaron, Langreth, David C
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (25.09.2008)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (25.09.2008)
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Journal Article
Stacking Interactions and DNA Intercalation
Li, Shen, Cooper, Valentino R, Thonhauser, T, Lundqvist, Bengt I, Langreth, David C
Published in The journal of physical chemistry. B (13.08.2009)
Published in The journal of physical chemistry. B (13.08.2009)
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Journal Article
Interaction energies of monosubstituted benzene dimers via nonlocal density functional theory
Thonhauser, T, Puzder, Aaron, Langreth, David C
Published in The Journal of chemical physics (28.04.2006)
Published in The Journal of chemical physics (28.04.2006)
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