Zobrazeno 1 - 10
of 104
pro vyhledávání: '"Norskov, J. K."'
Autor:
Mowbray, D. J., Martinez, J. I., Calle-Vallejo, F., Rossmeisl, J., Thygesen, K. S., Jacobsen, K. W., Norskov, J. K.
Publikováno v:
J. Phys. Chem. C 2011, 115, 2244-2252
The formation energies of nanostructures play an important role in determining their properties, including the catalytic activity. For the case of 15 different rutile and 8 different perovskite metal oxides, we find that the density functional theory
Externí odkaz:
http://arxiv.org/abs/1002.4834
Autor:
Mortensen, J. J., Kaasbjerg, K., Frederiksen, S. L., Norskov, J. K., Sethna, J. P., Jacobsen, K. W.
We present a practical scheme for performing error estimates for Density Functional Theory calculations. The approach which is based on ideas from Bayesian statistics involves creating an ensemble of exchange-correlation functionals by comparing with
Externí odkaz:
http://arxiv.org/abs/cond-mat/0506225
Autor:
Honkala, K., Hellman, A., Remediakis, I. N., Logadottir, A., Carlsson, A., Dahl, S., Christensen, C. H., Nørskov, J. K.
Publikováno v:
Science, 2005 Jan . 307(5709), 555-558.
Externí odkaz:
https://www.jstor.org/stable/3839999
Publikováno v:
Surface Science 360, 221(1996)
We present molecular-dynamics simulations of the Si(100) surface in the temperature range 1100-1750K. To describe the total energy and forces we use the Effective-Medium Tight-Binding model. The defect-free surface is found to melt at the bulk meltin
Externí odkaz:
http://arxiv.org/abs/cond-mat/9604012
The energetics of H$_2$ interacting with the Si(100) surface is studied by means of {\em ab initio} total energy calculations within the framework of density functional theory. We find a direct desorption pathway from the mono-hydride phase which is
Externí odkaz:
http://arxiv.org/abs/mtrl-th/9503008
A new method for calculating the total energy of Si systems is presented. The method is based on the effective-medium theory concept of a reference system. Instead of calculating the energy of an atom in the system of interest a reference system is i
Externí odkaz:
http://arxiv.org/abs/cond-mat/9405019
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these potentials to con
Externí odkaz:
http://arxiv.org/abs/cond-mat/9405018
Autor:
Öström, H., Öberg, H., Xin, H., LaRue, J., Beye, M., Dell'Angela, M., Gladh, J., Ng, M. L., Sellberg, J. A., Kaya, S., Mercurio, G., Nordlund, D., Hantschmann, M., Hieke, F., Kühn, D., Schlotter, W. F., Dakovski, G. L., Turner, J. J., Minitti, M. P., Mitra, A., Moeller, S. P., Föhlisch, A., Wolf, M., Wurth, W., Persson, M., Nørskov, J. K., Abild-Pedersen, F., Ogasawara, H., Pettersson, L. G. M, Nilsson, A.
Publikováno v:
Science, 2015 Feb . 347(6225), 978-982.
Externí odkaz:
http://www.jstor.org/stable/24746218
Autor:
Besenbacher, F., Chorkendorff, I., Clausen, B. S., Hammer, B., Molenbroek, A. M., Nørskov, J. K., Stensgaard, I.
Publikováno v:
Science, 1998 Mar . 279(5358), 1913-1915.
Externí odkaz:
https://www.jstor.org/stable/2895845
Autor:
Dell'Angela, M., Anniyev, T., Beye, M., Coffee, R., Föhlisch, A., Gladh, J., Katayama, T., Kaya, S., Krupin, O., LaRue, J., Møgelhøj, A., Nordlund, D., Nørskov, J. K., Öberg, H., Ogasawara, H., Öström, H., Pettersson, L. G. M., Schlotter, W. F., Sellberg, J. A., Sorgenfrei, F., Turner, J. J., Wolf, M., Wurth, W., Nilsson, A.
Publikováno v:
Science, 2013 Mar . 339(6125), 1302-1305.
Externí odkaz:
http://dx.doi.org/10.1126/science.1231711