Publications

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Logadottir, A., Rod, T. H., Nørskov, J. K., Hammer, B., Dahl, S. & Jacobsen, C. J. H. (2001). The Bronsted-Evans-Polanyi relation and the volcano plot for ammonia synthesis over transition metal catalysts. Journal of Catalysis, 197, 229.

Madsen, G. & Hammer, B. (2009). Effect of subsurface Ti-interstitials on the bonding of small gold clusters on rutile TiO₂(110). Journal of Chemical Physics, 130(044704). https://doi.org/10.1063/1.3055419

Madsen, G., Ferrighi, L. & Hammer, B. (2010). Treatment of Layered Structures Using a Semilocal meta-GGA Density Functional. The Journal of Physical Chemistry Letters, 1(2), 515–519. https://doi.org/10.1021/jz9002422

Martinez, U. & Hammer, B. (2011). Adsorption properties versus oxidation states of rutile TiO₂(110). Journal of Chemical Physics, 134(19), 194703. https://doi.org/10.1063/1.3589861

Martinez, U., Vilhelmsen, L., Kristoffersen, H. H., Stausholm-Møller, J. & Hammer, B. (2011). Steps on rutile TiO₂(110): Active sites for water and methanol dissociation. Physical Review B, 84(20), 205434. https://doi.org/10.1103/PhysRevB.84.205434

Martinez, U., Hansen, J. Ø., Salazar, E. L., Kristoffersen, H. H., Huo, P., Bechstein, R., Lægsgaard, E., Besenbacher, F., Hammer, B. & Wendt, S. (2012). Reduced step edges on rutile TiO (110) as competing defects to oxygen vacancies on the terraces and reactive sites for ethanol dissociation. Physical Review Letters, 109(15), 155501. https://doi.org/10.1103/PhysRevLett.109.155501

Matthey, D., Wang, J., Wendt, S., Matthiesen, J., Schaub, R., Lægsgaard, E., Hammer, B. & Besenbacher, F. (2007). Enhanced bonding of gold nanoparticles on oxidized TiO₂(110). Science, 315, 1692-1696.

Matthiesen, J., Wendt, S., Hansen, J. Ø., Madsen, G. K. H., Salazar, E. L., Galliker, P., Vestergaard, E. K., Schaub, R., Lægsgaard, E., Hammer, B. & Besenbacher, F. (2009). Observation of all the intermediate steps of a chemical reaction on an oxide surface by scanning tunneling microscopy. A C S Nano, 3, 517-526.

Matthiesen, J., Hansen, J. Ø., Wendt, S., Salazar, E. L., Schaub, R., Lægsgaard, E., Besenbacher, F. & Hammer, B. (2009). Formation and diffusion of water dimers on rutile TiO2(110). Physical Review Letters, 102, 226101. https://doi.org/10.1103/PhysRevLett.102.226101

Meldgaard, S. A., Kolsbjerg, E. L. & Hammer, B. (2018). Machine learning enhanced global optimization by clustering local environments to enable bundled atomic energies. Journal of Chemical Physics, 149(13), Artikel 134104. https://doi.org/10.1063/1.5048290

Meldgaard, S. R. A., Mortensen, H. L., Jorgensen, M. S. & Hammer, B. (2020). Structure prediction of surface reconstructions by deep reinforcement learning. Journal of Physics Condensed Matter, 32(40), Artikel 404005. https://doi.org/10.1088/1361-648X/ab94f2

Meldgaard, S. A., Köhler, J., Mortensen, H. L., Christiansen, M. P. V., Noé, F. & Hammer, B. (2022). Generating stable molecules using imitation and reinforcement learning. Machine Learning: Science and Technology, 3(1), Artikel 015008. https://doi.org/10.1088/2632-2153/ac3eb4

Merte, L. R., Jorgensen, M. S., Pussi, K., Gustafson, J., Shipilin, M., Schaefer, A., Zhang, C., Rawle, J., Nicklin, C., Thornton, G., Lindsay, R., Hammer, B. & Lundgren, E. (2017). Structure of the SnO2(110)-(4 x 1) Surface. Physical Review Letters, 119(9), Artikel 096102. https://doi.org/10.1103/PhysRevLett.119.096102

Merte, L. R., Bisbo, M. K., Sokolović, I., Setvín, M., Hagman, B., Shipilin, M., Schmid, M., Diebold, U., Lundgren, E. & Hammer, B. (2022). Structure of an Ultrathin Oxide on Pt₃Sn(111) Solved by Machine Learning Enhanced Global Optimization. Angewandte Chemie - International Edition, 61(25), Artikel e202204244. https://doi.org/10.1002/anie.202204244

Merte, L. R., Braud, N., Buß, L., Bisbo, M. K., Wallander, H. J., Krisponeit, J. O., Flege, J. I., Hammer, B., Falta, J. & Lundgren, E. (2023). Oxygen Storage by Tin Oxide Monolayers on Pt₃Sn(111). Journal of Physical Chemistry C, 127(6), 2988-2994. https://doi.org/10.1021/acs.jpcc.2c09041

Molina, L. M. & Hammer, B. (2003). Active Role of Oxide Support during CO Oxidation at Au/MgO. Physical Review Letters, 90(20), 16-1 to 16-8.

Molina, L. M. & Hammer, B. (2005). Oxygen adsorption at anionic free and supported Au clusters. Journal of Chemical Physics, 123, 161104.

Molina, L. M. & Hammer, B. (2005). Some recent theoretical advances in the understanding of the catalytic activity of Au. Appl. Catalysis A, 291.

Molina, L. M. & Hammer, B. (2005). The activity of the tetrahedral AU₂₀ cluster: charging and impurity effects. Journal of Catalysis, 233.

Molina, L. M. & Hammer, B. (2004). Theoretical study of CO oxidation on Au nanoparticles supported by MgO(100). Physical Review B, 69, 155424. http://www.phys.au.dk/~hammer/72.pdf

Molina, L. M. & Hammer, B. (2002). Theoretical study of thiol-induced reconstructions on the Au(111) surface. Chemical Physics Letters, 360 (3-4), 264-271.

Molina, L. M., Rasmussen, M. D. & Hammer, B. (2004). Adsorption of O₂ and oxidation of CO at Au nanoparticles supported by TiO₂(110). Journal of Chemical Physics, 120(16). http://www.phys.au.dk/~hammer/73.pdf

Morgenstern, K., Rosenfeld, G., Comsa, G., Sørensen, M. R., Hammer, B., Lægsgaard, E. & Besenbacher, F. (2001). Kinetics of fast island decay revisited. Physical Review B, 63, 45412.

Mortensen, H. L., Meldgaard, S. A., Bisbo, M. K., Christiansen, M.-P. & Hammer, B. (2020). Atomistic structure learning algorithm with surrogate energy model relaxation. Physical Review B, 102(7), Artikel 075427. https://doi.org/10.1103/PhysRevB.102.075427

Nilsson, A., Pettersson, L. G. M., Hammer, B., Bligaard, T., Christensen, C. H. & Nørskov, J. K. (2005). The electronic structure effect in heterogeneous catalysis. Catalysis Letters, 100, 111.

Nilsson, L., Andersen, M., Bjerre, J., Balog, R., Hammer, B., Hornekær, L. & Stensgaard, I. (2012). Preservation of the Pt(100) surface reconstruction after growth of a continuous layer of graphene. Surface Science, 606(3-4), 464–469. https://doi.org/10.1016/j.susc.2011.11.007

Nilsson, L., Sljivancanin, Z., Balog, R., Xu, W., Linderoth, T. R., Lægsgaard, E., Stensgaard, I., Hammer, B., Besenbacher, F. & Hornekær, L. (2012). Linear hydrogen adsorbate structures on graphite induced by self-assembled molecular monolayers. Carbon, 50(5), 2052–2056. https://doi.org/10.1016/j.carbon.2011.12.050,

Nilsson, L., Andersen, M., Balog, R., Lægsgaard, E., Hofmann, P., Besenbacher, F., Hammer, B., Stensgaard, I. & Hornekær, L. (2012). Graphene Coatings: Probing the Limits of the One Atom Thick Protection Layer. A C S Nano, 6(11), 10258–10266. https://doi.org/10.1021/nn3040588

Nilsson, L., Andersen, M., Hammer, B., Stensgaard, I. & Hornekær, L. (2013). Breakdown of the Graphene Coating Effect under Sequential Exposure to O₂ and H₂S. The Journal of Physical Chemistry Letters, 4(21), 3770-3774. https://doi.org/10.1021/jz402054e

Ning, Y., Cramer, J. R., Nuermaimaiti, A., Svane, K. L., Yu, M., Lægsgaard, E., Besenbacher, F., Xue, Q.-K., Ma, X., Hammer, B., Gothelf, K. V. & Linderoth, T. R. (2015). Selection of conformational states in self-assembled surface structures formed from an oligo(naphthylene-ethynylene) 3-bit binary switch. Journal of Chemical Physics, 142, Artikel 101922. https://doi.org/10.1063/1.4908062

Norskov, J. K., Bligaard, T., Logadottir, A., Bahn, S., Hansen, L. B., Bollinger, M., Bengaard, H., Hammer, B., Sljivancanin, Z., Mavrikakis, M., Xu, Y., Dahl, S. & Jacobsen, C. J. H. (2002). Universality in Heterogeneous Catalysis. Journal of Catalysis, 209, 275.