Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like by Møgelhøj, Andreas, Kelkkanen, André K, Wikfeldt, K. Thor, Schiøtz, Jakob, Mortensen, Jens Jørgen, Pettersson, Lars G. M, Lundqvist, Bengt I, Jacobsen, Karsten W, Nilsson, Anders, Nørskov, Jens K

Get full text

Density functional for van der Waals forces accounts for hydrogen bond in benchmark set of water hexamers by Kelkkanen, André K, Lundqvist, Bengt I, Nørskov, Jens K

Get full text

Graphene on metals: a Van der Waals density functional study by Vanin, M, Mortensen, J J, Kelkkanen, A K, Garcia-Lastra, J M, Thygesen, K S, Jacobsen, K W

Get full text

Graphene on metals: A van der Waals density functional study by Vanin, M., Mortensen, J. J., Kelkkanen, A. K., Garcia-Lastra, J. M., Thygesen, K. S., Jacobsen, K. W.

Get full text

Van der Waals effect in weak adsorption affecting trends in adsorption, reactivity, and the view of substrate nobility by Kelkkanen, André K., Lundqvist, Bengt I., Nørskov, Jens K.

Get full text

Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project by Hummelshøj, J. S., Landis, D. D., Voss, J., Jiang, T., Tekin, A., Bork, N., Dułak, M., Mortensen, J. J., Adamska, L., Andersin, J., Baran, J. D., Barmparis, G. D., Bell, F., Bezanilla, A. L., Bjork, J., Björketun, M. E., Bleken, F., Buchter, F., Bürkle, M., Buus, B. B., Calborean, A., Calle-Vallejo, F., Casolo, S., Chandler, B. D., Chi, D. H., Czekaj, I, Datta, S., Datye, A., Despoja, V, Dobrin, S., Engelund, M., Ferrighi, L., Frondelius, P., Fu, Q., Fuentes, A., Fürst, J., García-Fuente, A., Gavnholt, J., Goeke, R., Gudmundsdottir, S., Hammond, K. D., Hansen, H. A., Hibbitts, D., Hobi, E., Howalt, J. G., Hruby, S. L., Huth, A., Isaeva, L., Jelic, J., Jensen, I. J. T., Kacprzak, K. A., Kelkkanen, A., Kelsey, D., Kesanakurthi, D. S., Kleis, J., Klüpfel, P. J., Konstantinov, I, Korytar, R., Koskinen, P., Krishna, C., Kunkes, E., Larsen, A. H., Lastra, J. M. G., Lin, H., Lopez-Acevedo, O., Mantega, M., Martínez, J. I., Mesa, I. N., Mowbray, D. J., Mýrdal, J. S. G., Natanzon, Y., Nistor, A., Olsen, T., Park, H., Petzold, V, Plaisance, C., Ren, H., Rizzi, M., Ronco, A. S., Saadi, S., Schoenhalz, A. L., Smedemand, M., Stausholm-Møller, O. J., Stibius, M., Strange, M., Su, H. B., Temel, B., Toftelund, A., Tripkovic, V, Vanin, M., Viswanathan, V, Vojvodic, A., Wang, S., Wellendorff, J., Thygesen, K. S., Rossmeisl, J., Bligaard, T., Jacobsen, K. W., Nørskov, J. K., Vegge, T.

Get full text

Density functional for van der Waals forces accounts for hydrogen bondin benchmark set of water hexamers by Kelkkanen, André K., Lundqvist, Bengt I., Nørskov, Jens K.

Get full text

Evaluation of a density functional with account of van der Waals forces using experimental data of H 2 physisorption on Cu(111) by Lee, Kyuho, Kelkkanen, André K., Berland, Kristian, Andersson, Stig, Langreth, David C., Schröder, Elsebeth, Lundqvist, Bengt I., Hyldgaard, Per

Get full text

Evaluation of New Density Functional with Account of van der Waals Forces by Use of Experimental H2 Physisorption Data on Cu(111) by Lee, Kyuho, Kelkkanen, André K, Berland, Kristian, Andersson, Stig, Langreth, David C, Schröder, Elsebeth, Lundqvist, Bengt I, Hyldgaard, Per

Get full text

Ab initio van der Waals interactions in simulations of water alter structure from mainly tetrahedral to high-density-like by Møgelhøj, Andreas, Kelkkanen, André, Wikfeldt, K Thor, Schiøtz, Jakob, Mortensen, Jens Jørgen, Pettersson, Lars G M, Lundqvist, Bengt I, Jacobsen, Karsten W, Nilsson, Anders, Nørskov, Jens K

Get full text