An object-oriented scripting interface to a legacy electronic structure code von Bahn, S.R., Jacobsen, K.W.

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Atomic-scale insight into structure and morphology changes of MoS2 nanoclusters in hydrotreating catalysts von LAURITSEN, J. V, BOLLINGER, M. V, LAEGSGAARD, E, JACOBSEN, K. W, NØRSKOV, J. K, CLAUSEN, B. S, TOPSØE, H, BESENBACHER, F

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Bayesian error estimation in density-functional theory von MORTENSEN, J. J, KAASBJERG, K, FREDERIKSEN, S. L, NØRSKOV, J. K, SETHNA, J. P, JACOBSEN, K. W

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Molecular transport calculations with Wannier functions von Thygesen, K.S., Jacobsen, K.W.

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Mechanical Properties and Formation Mechanisms of a Wire of Single Gold Atoms von Rubio-Bollinger, G., Bahn, S. R., Agraït, N., Jacobsen, K. W., Vieira, S.

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Combined electronic structure and evolutionary search approach to materials design von Jóhannesson, G H, Bligaard, T, Ruban, A V, Skriver, H L, Jacobsen, K W, Nørskov, J K

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Bayesian ensemble approach to error estimation of interatomic potentials von FREDERIKSEN, Siren L, JACOBSEN, Karsten W, BROWN, Kevin S, SETHNA, James P

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Chemistry of one-dimensional metallic edge states in MoS2 nanoclusters von Lauritsen, J V, Nyberg, M, Vang, R T, Bollinger, M V, Clausen, B S, Topsøe, H, Jacobsen, K W, Lægsgaard, E, Nørskov, J K, Besenbacher, F

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Partly occupied wannier functions von THYGESEN, K. S, HANSEN, L. B, JACOBSEN, K. W

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Simulations of intergranular fracture in nanocrystalline molybdenum von Frederiksen, Søren L., Jacobsen, Karsten W., Schiøtz, Jakob

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Adsorption-induced restructuring of gold nanochains von Bahn, S. R., Lopez, N., Nørskov, J. K., Jacobsen, K. W.

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Enhancement of surface self-diffusion of platinum atoms by adsorbed hydrogen von Besenbacher, F, Horch, S, Lorensen, H. T, Helveg, S, Lægsgaard, E, Stensgaard, I, Jacobsen, K. W, Nørskov, J. K

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Partly occupied Wannier functions : Construction and applications von THYGESEN, K. S, HANSEN, L. B, JACOBSEN, K. W

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Conductance calculations with a wavelet basis set von Thygesen, K. S., Bollinger, M. V., Jacobsen, K. W.

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Computational materials science Nanoscale plasticity von Jacobsen, Karsten W, Schiøtz, Jakob

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Multidimensional potential energy surface for H2 dissociation over Cu(111) von Hammer, B, Scheffler, M, Jacobsen, KW, Norskov, JK

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A semi-empirical effective medium theory for metals and alloys von Jacobsen, K.W., Stoltze, P., Nørskov, J.K.

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Multidimensional Potential Energy Surface for H 2 Dissociation over Cu(111) von Hammer, Bjørk, Scheffler, Matthias, Jacobsen, Karsten W., Nørskov, Jens K.

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Atomistic simulations of dislocation processes in copper von Vegge, Tejs, Jacobsen, Karsten W

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Quantized conductance in an atom-sized point contact von Olesen, L, Laegsgaard, E, Stensgaard, I, I, Besenbacher, F, Schiotz, J, Stoltze, P, Jacobsen, KW, Norskov, JK

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