Next-Generation Nonlocal van der Waals Density Functional von Chakraborty, D, Berland, K, Thonhauser, T

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Spin Signature of Nonlocal Correlation Binding in Metal-Organic Frameworks von Thonhauser, T, Zuluaga, S, Arter, C A, Berland, K, Schröder, E, Hyldgaard, P

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van der Waals density functionals built upon the electron-gas tradition: facing the challenge of competing interactions von Berland, Kristian, Arter, Calvin A, Cooper, Valentino R, Lee, Kyuho, Lundqvist, Bengt I, Schröder, Elsebeth, Thonhauser, T, Hyldgaard, Per

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Diffusion of small molecules in metal organic framework materials von Canepa, Pieremanuele, Nijem, Nour, Chabal, Yves J, Thonhauser, T

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Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond von Thonhauser, T., Cooper, Valentino R., Li, Shen, Puzder, Aaron, Hyldgaard, Per, Langreth, David C.

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Advanced capabilities for materials modelling with Quantum ESPRESSO von 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

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Structural evolution of amino acid crystals under stress from a non-empirical density functional von Sabatini, Riccardo, Küçükbenli, Emine, Kolb, Brian, Thonhauser, T, de Gironcoli, Stefano

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Orbital magnetization in periodic insulators von THONHAUSER, T, CERESOLI, Davide, VANDERBILT, David, RESTA, R

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Binding Interactions in Dimers of Phenalenyl and Closed-Shell Analogues von Kolb, Brian, Kertesz, Miklos, Thonhauser, T

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Role of van der Waals interaction in forming molecule-metal junctions: flat organic molecules on the Au(111) surface von MURA, M, GULANS, A, THONHAUSER, T, KANTOROVICH, L

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A density functional for sparse matter von 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

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Quenching of photoluminescence in a Zn-MOF sensor by nitroaromatic molecules von Jensen, S., Tan, K., Lustig, W., Kilin, D., Li, J., Chabal, Y. J., Thonhauser, T.

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NMR study of small molecule adsorption in MOF-74-Mg von Lopez, M G, Canepa, Pieremanuele, Thonhauser, T

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Stacking Interactions and DNA Intercalation von Li, Shen, Cooper, Valentino R, Thonhauser, T, Lundqvist, Bengt I, Langreth, David C

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Transport coefficients from first-principles calculations von Scheidemantel, T. J., Ambrosch-Draxl, C., Thonhauser, T., Badding, J. V., Sofo, J. O.

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H4-alkanes: A new class of hydrogen storage material? von Harrison, D., Welchman, E., Thonhauser, T.

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Reduced-gradient analysis of van der Waals complexes von Jenkins, T, Berland, K, Thonhauser, T

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A Density Functional Theory Study of the Benzene−Water Complex von Li, Shen, Cooper, Valentino R, Thonhauser, T, Puzder, Aaron, Langreth, David C

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Interaction energies of monosubstituted benzene dimers via nonlocal density functional theory von Thonhauser, T, Puzder, Aaron, Langreth, David C

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An application of the van der Waals density functional: Hydrogen bonding and stacking interactions between nucleobases von Cooper, Valentino R., Thonhauser, T., Langreth, David C.

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