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Institut for Fysik og Astronomi

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Skov, A. W., Andersen, M., Thrower, J. D., Jorgensen, B., Hammer, B. & Hornekaer, L. (2016). The influence of coronene super-hydrogenation on the coronene-graphite interaction. Journal of Chemical Physics, 145(17), Artikel 174708. https://doi.org/10.1063/1.4966259

Slavensky, A. M., Christiansen, M. P. V. & Hammer, B. (2023). Generating candidates in global optimization algorithms using complementary energy landscapes. Journal of Chemical Physics, 159(2), Artikel 024123. https://doi.org/10.1063/5.0156218

Slavensky, A. M. & Hammer, B. (2024). Accelerating structure search using atomistic graph-based classifiers. Journal of Chemical Physics, 161(1), Artikel 014713. https://doi.org/10.1063/5.0207801

Sljivancanin, Z., Gothelf, K. V. & Hammer, B. (2002). A density functional theory study of enantiospecific adsorption at chiral surf. Journal of the American Chemical Society, 124, 14789-14794.

Sljivancanin, Z. & Hammer, B. (2002). H2 dissociation at defected Cu: Preference for reaction at vacancy and kink sites. Physical Review B, 65, 85414.

Sljivancanin, Z. & Hammer, B. (2002). Oxygen dissociation at close-packed Pt terraces, Pt. Surface Science, 515, 235.

Sljivancanin, Z., Rauls, E., Hornekær, L., Xu, W., Besenbacher, F. & Hammer, B. (2009). Extended atomic hydrogen dimer configurations on the graphite (0001) surface. Journal of Chemical Physics, 131, 084706.

Sljivancanin, Z. & Hammer, B. (2010). CO oxidation on fully oxygen covered Ru(0001): Role of step edges. Physical Review B, 81(12), 121413(R). https://doi.org/10.1103/PhysRevB.81.121413

Sljivancanin, Z., Andersen, M., Hornekær, L. & Hammer, B. (2011). Structure and stability of small H clusters on graphene. Physical Review B, 83(20).

Sørensen, K. H., Jørgensen, M. S., Fusté, A. B. & Hammer, B. (2018). Accelerating atomic structure search with cluster regularization. Journal of Chemical Physics, 148(24), 241734. Artikel 241734. https://doi.org/10.1063/1.5023671

Stausholm-Møller, J., Kristoffersen, H. H., Hinnemann, B., Madsen, G. K. H. & Hammer, B. (2010). DFT+U study of defects in bulk rutile TiO₂. Journal of Chemical Physics, 133(14), 144708. https://doi.org/10.1063/1.3492449

Stausholm-Møller, J., Kristoffersen, H. H., Martinez, U. & Hammer, B. (2013). A density functional theory study of atomic steps on stoichiometric rutile TiO₂(110). Journal of Chemical Physics, 139(23), 234704. https://doi.org/10.1063/1.4840515

Svane, K. L. & Hammer, B. (2014). Thermodynamic aspects of dehydrogenation reactions on noble metal surfaces. Journal of Chemical Physics, 141(17), Artikel 174705. https://doi.org/10.1063/1.4900628

Svane, K., Dong, Y., Groves, M. N., Demers-Carpentier, V., Lemay, J.-C., Ouellet, M., Hammer, B. & McBreen, P. H. (2015). Single-chiral-catalytic-surface-sites: STM and DFT study of stereodirecting complexes formed between (R)-1-(1-naphthyl)ethylamine and ketopantolactone on Pt(111). Catalysis Science & Technology, 5(2), 743-753. https://doi.org/10.1039/c4cy01044b

Svane, K. L., Linderoth, T. R. & Hammer, B. (2016). Structure and role of metal clusters in a metal-organic coordination network determined by density functional theory. The Journal of Chemical Physics, 144(8), Artikel 084708. https://doi.org/10.1063/1.4942665

Svane, K. L., Baviloliaei, M. S., Hammer, B. & Diekhoner, L. (2018). An extended chiral surface coordination network based on Ag-7-clusters. Journal of Chemical Physics, 149(16), Artikel 164710. https://doi.org/10.1063/1.5051510

Tang, Z. & Hammer, B. (2022). Dimerization of dehydrogenated polycyclic aromatic hydrocarbons on graphene. The Journal of Chemical Physics, 156(13), 134703. Artikel 134703. https://doi.org/10.1063/5.0083253

Tang, Z., Simonsen, F. D. S., Jaganathan, R., Palotas, J., Oomens, J., Hornekaer, L. & Hammer, B. (2022). Top-down formation of ethylene from fragmentation of superhydrogenated polycyclic aromatic hydrocarbons. Astronomy & Astrophysics (A&A), 663, Artikel A150. https://doi.org/10.1051/0004-6361/202243202

Tang, Z., Bromley, S. T. & Hammer, B. (2023). A machine learning potential for simulating infrared spectra of nanosilicate clusters. Journal of Chemical Physics, 158(22), Artikel 224108. https://doi.org/10.1063/5.0150379

Thrower, J., Jørgensen, B., Friis, E. E., Baouche, S., Luntz, A. C., Andersen, M., Hammer, B. & Hornekær, L. (2012). EXPERIMENTAL EVIDENCE FOR THE FORMATION OF HIGHLY SUPERHYDROGENATED POLYCYCLIC AROMATIC HYDROCARBONS THROUGH H ATOM ADDITION AND THEIR CATALYTIC ROLE IN H₂ FORMATION. Astrophysical Journal, 752(3), 752:3. https://doi.org/10.1088/0004-637X/752/1/3

Thrower, J. D., Friis, E. E., Skov, A. L., Nilsson, L., Andersen, M., Ferrighi, L., Jørgensen, B., Baouche, S., Balog, R., Hammer, B. & Hornekær, L. (2013). Interaction between coronene and graphite from temperature-programmed desorption and DFT-vdW calculations: Importance of entropic effects and insights into graphite interlayer binding. The Journal of Physical Chemistry Part C, 117(26), 13520-13529. https://doi.org/10.1021/jp404240h

Ulstrup, S., Andersen, M., Bianchi, M., Barreto, L., Hammer, B., Hornekær, L. & Hofmann, P. (2014). Sequential Oxygen and Alkali Intercalation of Epitaxial Graphene on Ir(111): Enhanced Many-Body Effects and Formation of pn-interfaces. 2D materials, 1, Artikel 025002.

Umezawa, N., Kristoffersen, H. H., Vilhelmsen, L. B. & Hammer, B. (2016). Reduction of CO2 with Water on Pt-Loaded Rutile TiO2(110) Modeled with Density Functional Theory. The Journal of Physical Chemistry Part C, 120(17), 9160-9164. https://doi.org/10.1021/acs.jpcc.5b11625

Van den Bossche, M., Gronbeck, H. & Hammer, B. (2018). Tight-Binding Approximation-Enhanced Global Optimization. Journal of Chemical Theory and Computation, 14(5), 2797-2807. https://doi.org/10.1021/acs.jctc.8b00039

Vestergaard, E. K., Vang, R. T., Knudsen, J., Pedersen, T. M., An, T., Lægsgaard, E., Stensgaard, I., Hammer, B. & Besenbacher, F. (2005). Adsorbate-induced alloy phase separation: a direct view by high-pressure scanning tunneling microscopy. Physical Review Letters, 95(126101).

Vilhelmsen, L. & Hammer, B. (2012). Systematic Study of Au₆ to Au₁₂ Gold Clusters on MgO(100) F Centers Using Density-Functional Theory. Physical Review Letters, 108(12), 126101. https://doi.org/10.1103/PhysRevLett.108.126101

Vilhelmsen, L. B. & Hammer, B. (2014). Identification of the catalytic site at the interface perimeter of Au clusters on rutile TiO₂(110). A C S Catalysis, 4(6), 1626-1631. https://doi.org/10.1021/cs500202f

Vilhelmsen, L. B. & Hammer, B. (2014). A genetic algorithm for first principles global structure optimization of supported nano structures. Journal of Chemical Physics, 141(4), Artikel 044711. https://doi.org/10.1063/1.4886337

Vilhelmsen, L. B. & Hammer, B. (2013). Interfacial oxygen under TiO₂ supported Au clusters revealed by a genetic algorithm search. Journal of Chemical Physics, 139(20), Artikel 204701. https://doi.org/10.1063/1.4829640

Wang, J. G., Li, W. X., Borg, M., Gustafson, J., Mikkelsen, A., Pedersen, T. M., Lundgren, E., Weissenrieder, J., Klikovits, J., Schmid, M., Hammer, B. & Andersen, J. N. (2005). One-dimensional PtO₂ at Pt steps: formation and reaction with CO. Physical Review Letters, 95.

Wang, J. & Hammer, B. (2006). The role of Au^+ in supporting and activating Au_7 on TiO_2 (110). Physical Review Letters, 97, 136107.

Wang, J. & Hammer, B. (2006). Theoretical study of H_2 O dissociation and CO oxidation on Pt_2 Mo (111). Journal of Catalysis, 243, 192-198.

Wang, J. & Hammer, B. (2006). Density functional theory study of water dissociation in a double water bilayer with or without coadsorption of CO on Pt (111). Journal of Chemical Physics, 124, 184704.

Wang, J. & Hammer, B. (2007). Oxidation state of oxide supported nanometric gold. Topics in Catalysis, 44(1-2), 49-56.

Warmuth, J., Bruix, A., Michiardi, M., Haenke, T., Bianchi, M., Wiebe, J., Wiesendanger, R., Hammer, B., Hofmann, P. & Khajetoorians, A. A. (2016). Band-gap engineering by Bi intercalation of graphene on Ir(111). Physical Review B, 93(16), Artikel 165437. https://doi.org/10.1103/PhysRevB.93.165437

Weigelt, S., Busse, C. W., Petersen, L., Rauls, E., Hammer, B., Gothelf, K. V., Besenbacher, F. & Linderoth, T. R. (2006). Chiral switching by spontaneous conformational change in adsorbed organic molecules. Nature Materials, 5, 112-117.

Weigelt, S., Busse, C. W., Bombis, C., Knudsen, M. M., Gothelf, K. V., Strunskus, T., Wöll, C., Dahlbom, M., Hammer, B., Lægsgaard, E., Besenbacher, F. & Linderoth, T. R. (2007). Covalent interlinking of an aldehyde and an amine on an Au(111) surface in ultrahigh vacuum. Angewandte Chemie International Edition, 46.

Wendt, S., Schaub, R., Matthiesen, J., Vestergaard, E. K., Wahlström, E., Rasmussen, M. D., Thostrup, P., Molina, L. M., Lægsgaard, E., Stensgaard, I., Hammer, B. & Besenbacher, F. (2005). Oxygen vacancies on TiO₂ (110) and their interaction with H₂O and O₂: A combined high-resolution STM and DFT Study. Surface Science, 598, 226-245.

Wendt, S., Sprunger, P., Lira, E., Madsen, G. K. H., Li, Z., Hansen, J. Ø., Matthiesen, J., Blekinge-Rasmussen, A., Lægsgaard, E., Hammer, B. & Besenbacher, F. (2008). The Role of Interstitial Sites in the Ti3d Defect State in the Band Gap of Titania. Science, 320, 1755-1759. https://doi.org/10.1126/science.1159846

Wendt, S., Bechstein, R., Porsgaard, S., Salazar, E. L., Hansen, J. Ø., Huo, P., Li, Z., Hammer, B. & Besenbacher, F. (2010). Comment on "Oxygen vacancy origin of the surface band-gap state of TiO2(110)". Physical Review Letters, 104, 259703-1.

Westerström, R., Wang, J., Ackermann, M. D., Gustafson, J., Resta, A., Mikkelsen, A., Andersen, J. N., Lundgren, E., Balmes, O., Torelles, X., Frenken, J. W. M. & Hammer, B. (2008). Structure and reactivity of a model catalyst alloy under realistic conditions. Journal of Physics: Condensed Matter, 20, 184018.

Xu, W., Wang, J., Yu, M., Lægsgaard, E., Stensgaard, I., Linderoth, T. R., Hammer, B., Wang, C. & Besenbacher, F. (2010). Guanine- and Potassium-Based Two-Dimensional Coordination Network Self-Assembled on Au(111). Journal of the American Chemical Society, 132(45), 15927-9. https://doi.org/10.1021/ja078909

Yan, Y., Dononelli, W., Jørgensen, M., Grinderslev, J. B., Lee, Y. S., Cho, Y. W., Černý, R., Hammer, B. & Jensen, T. R. (2020). The mechanism of Mg²⁺ conduction in ammine magnesium borohydride promoted by a neutral molecule. Physical Chemistry Chemical Physics, 22(17), 9204-9209. https://doi.org/10.1039/d0cp00158a

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Revideret 29.01.2024

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Karin Vittrup