Publications

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Ackermann, M. D., Pedersen, T. M., Henriksen, B. L. M., Robach, O., Bobaru, S. C., Popa, I., Quiros, C., Kim, H., Hammer, B., Ferrer, S. & Frenken, J. W. M. (2005). Structure and reactivity of surface oxides on Pt(110) during catalytic CO Oxidation. Physical Review Letters, 95.

Adamsen, K. C., Kolsbjerg, E. L., Koust, S., Lammich, L., Hammer, B., Wendt, S. & Lauritsen, J. V. (2020). NH₃on anatase TiO₂(101): Diffusion mechanisms and the effect of intermolecular repulsion. Physical Review Materials, 4(12), Artikel 121601(R). https://doi.org/10.1103/PhysRevMaterials.4.121601

Adamsen, K. C., Petrik, N. G., Dononelli, W., Kimmel, G. A., Xu, T., Li, Z., Lammich, L., Hammer, B., Lauritsen, J. V. & Wendt, S. (2023). Origin of hydroxyl pair formation on reduced anatase TiO₂(101). Physical Chemistry Chemical Physics, 25(19), 13645-13653 . https://doi.org/10.1039/d3cp01051a

Africh, C., Esch, F., Li, W. X., Corso, M., Hammer, B., Rosei, R. & Comelli, G. (2004). Two-step reaction on a strained, nanoscale segmented surface. Physical Review Letters, 93(12), 126104. http://www.phys.au.dk/~hammer/77.pdf

Andersen, M., Hornekær, L. & Hammer, B. (2014). Understanding intercalation structures formed under graphene on Ir(111). Physical Review B - Condensed Matter and Materials Physics, 90(15), Artikel 155428. https://doi.org/10.1103/PhysRevB.90.155428

Andersen, M., Hornekær, L. & Hammer, B. (2012). Graphene on metal surfaces and its hydrogen adsorption: A meta-GGA functional study. Physical Review B, 86(8), 085405. https://doi.org/10.1103/PhysRevB.86.085405

Arman, M. A., Andersen, M., Granas, E., Gerber, T., Hammer, B., Schnadt, J., Andersen, J. N., Michely, T. & Knudsen, J. (2013). CO intercalation of graphene on Ir(111) in the millibar regime. The Journal of Physical Chemistry Part C, 117(32), 16438-16447. https://doi.org/10.1021/jp4043045

Balog, R., Jørgensen, B., Nilsson, L., Andersen, M., Rienks, E., Bianchi, M., Fanetti, M., Lægsgaard, E., Baraldi, A., Lizzit, S., Sljivancanin, Z., Besenbacher, F., Hammer, B., Pedersen, T. G., Hofmann, P. & Hornekær, L. (2010). Bandgap opening in graphene induced by patterned hydrogen adsorption. Nature Materials, 9, 315-319. https://doi.org/10.1038/NMAT2710

Balog, R., Andersen, M., Jørgensen, B., Sljivancanin, Z., Hammer, B., Baraldi, A., Larciprete, R., Hofmann, P., Hornekær, L. & Lizzit, S. (2013). Controlling Hydrogenation of Graphene on Ir(111). A C S Nano, 7(5), 3823–3832. https://doi.org/10.1021/nn400780x

Bebensee, F., Svane, K., Bombis, C., Masini, F., Klyatskaya, S., Besenbacher, F., Ruben, M., Hammer, B. & Linderoth, T. (2013). Adsorption and dehydrogenation of tetrahydroxybenzene on Cu(111). Chemical Communications, 49(81), 9308-9310. https://doi.org/10.1039/c3cc45052j

Bebensee, F., Svane, K., Bombis, C., Masini, F., Klyatskaya, S., Besenbacher, F., Ruben, M., Hammer, B. & Linderoth, T. R. (2014). A surface coordination network based on copper adatom trimers. Angewandte Chemie International Edition, 53(47), 12955-12959. https://doi.org/10.1002/anie.201406528

Bechstein, R., Kristoffersen, H. H., Vilhelmsen, L. B., Rieboldt, F., Stausholm-Møller, J., Wendt, S., Hammer, B. & Besenbacher, F. (2012). Packing defects into ordered structures: Strands on TiO₂. Physical Review Letters, 108(23), 236103. https://doi.org/10.1103/PhysRevLett.108.236103

Beinik, I., Bruix, A., Li, Z., Adamsen, K. C., Koust, S., Hammer, B., Wendt, S. & Lauritsen, J. V. (2018). Water Dissociation and Hydroxyl Ordering on Anatase TiO₂ (001)- (1×4). Physical Review Letters, 121(20), Artikel 206003. https://doi.org/10.1103/PhysRevLett.121.206003

Besenbacher, F., Chorkendorff, I., Clausen, B. S., Hammer, B., Molenbroek, A., Nørskov, J. K. & Stensgaard, I. (1998). Design of a surface alloy catalyst for steam reforming. Kexue (Shanghai), 279, 1913.

Bisbo, M. K. & Hammer, B. (2020). Efficient Global Structure Optimization with a Machine-Learned Surrogate Model. Physical Review Letters, 124(8), Artikel 086102. https://doi.org/10.1103/PhysRevLett.124.086102

Bisbo, M. K. & Hammer, B. (2022). Global optimization of atomic structure enhanced by machine learning. Physical Review B, 105(24), Artikel 245404. https://doi.org/10.1103/PhysRevB.105.245404

Brix, F., Verner Christiansen, M. P. & Hammer, B. (2024). Cascading symmetry constraint during machine learning-enabled structural search for sulfur-induced Cu(111)- ( 43 × 43 ) surface reconstruction. Journal of Chemical Physics, 160(17), Artikel 174107. https://doi.org/10.1063/5.0201421

Broqvist, P., Molina, L. M., Grönbeck, H. & Hammer, B. (2004). Promoting and poisoning effects of Na and Cl coadsorption on CO oxidation over MgO-supported Au nanoparticles. Journal of Catalysis, 227, 217. http://www.phys.au.dk/~hammer/77.pdf

Bruix, A., Miwa, J., Hauptmann, N., Wegner, D., Ulstrup, S., Grønborg, S. S., Sanders, C., Dendzik, M., Grubisic Cabo, A., Bianchi, M., Lauritsen, J. V., Khajetoorians, A. A., Hammer, B. & Hofmann, P. (2016). Single-layer MoS2 on Au(111): Band gap renormalization and substrate interaction. Physical Review B, 93(16), Artikel 165422. https://doi.org/10.1103/PhysRevB.93.165422

Bruix, A., Lauritsen, J. V. & Hammer, B. (2016). Effects of particle size and edge structure on the electronic structure, spectroscopic features, and chemical properties of Au(111)-supported MoS₂ nanoparticles. Faraday Discussions, 188, 323-343. https://doi.org/10.1039/c5fd00203f

Bruix, A., Lauritsen, J. V. & Hammer, B. (2021). Size-dependent phase stability in transition metal dichalcogenide nanoparticles controlled by metal substrates. Nanoscale, 13(22), 10167-10180. https://doi.org/10.1039/d0nr08598g

Castellarin Cudia, C., WaiHla, S., Comelli, G., Sjlivancanin, Z., Hammer, B., Baraldi, A., Prince, K. C. & Rosei, R. (2001). Distinct reaction mechanisms in the catalytic oxidation of carbon monoxide on Rh(110): an STM and DFT study. Physical Review Letters, 87, 196104.

Chen, X., Jorgensen, M. S., Li, J. & Hammer, B. (2018). Atomic Energies from a Convolutional Neural Network. Journal of Chemical Theory and Computation, 14(7), 3933-3942. https://doi.org/10.1021/acs.jctc.8b00149

Chiriki, S., Verner Christiansen, M.-P. & Hammer, B. (2019). Constructing convex energy landscapes for atomistic structure optimization. Physical Review B, 100(23), Artikel 235436. https://doi.org/10.1103/PhysRevB.100.235436

Christiansen, M. P. V., Mortensen, H. L., Meldgaard, S. A. & Hammer, B. (2020). Gaussian representation for image recognition and reinforcement learning of atomistic structure. The Journal of Chemical Physics, 153(4), Artikel 153. https://doi.org/10.1063/5.0015571

Christiansen, M. P. V., Rønne, N. & Hammer, B. (2022). Atomistic global optimization X: A Python package for optimization of atomistic structures. Journal of Chemical Physics, 157(5), Artikel 054701. https://doi.org/10.1063/5.0094165

Christiansen, M. P. V., Ronne, N. & Hammer, B. (2024). Efficient ensemble uncertainty estimation in Gaussian processes regression. Machine Learning: Science and Technology, 5(4), Artikel 045029. https://doi.org/10.1088/2632-2153/ad8984

Davies, J. C., Nielsen, R. M., Thomsen, L. B., Chorkendorff, I., Logadóttir, Á., Lodziana, Z., Nørskov, J. K., Li, W. X., Hammer, B., Longwitz, S. R., Schnadt, J., Vestergaard, E. K., Vang, R. T. & Besenbacher, F. (2004). CO desorption rate dependence on CO partial pressure over platinum fuel cell catalysts. Fuel Cells, 4, 309. http://www.phys.au.dk/~hammer/75.pdf

Demers-Carpentier, V., Laliberte, M.-A., Pan, Y., Mahieu, G., Lavoie, S., Goubert, G., Hammer, B. & McBreen, P. H. (2010). Tuning Aryl−CH···O Intermolecular Interactions on Pt(111). Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, 115(4), 1355–1360. http://pubs.acs.org/doi/abs/10.1021/jp107972u?prevSearch=Tuning%2BAryl&searchHistoryKey=

Demers-Carpentier, V., Goubert, G., Masini, F., Dong, Y., Rasmussen, A. M. H., Hammer, B. & McBreen, P. H. (2012). Scanning Tunneling Microscopy Measurements of the Full Cycle of a Heterogeneous Asymmetric Hydrogenation Reaction on Chirally Modified Pt(111). The Journal of Physical Chemistry Letters, 3(92), 92–96. https://doi.org/10.1021/jz2013853

Demers-Carpentier, V., Goubert, G., Masini, F., Lafleur-Lambert, R., Dong, Y., Lavoie, S., Mahieu, G., Boukouvalas, J., Gao, H., Rasmussen, A. M. H., Ferrighi, L., Pan, Y., Hammer, B. & McBreen, P. H. (2011). Direct Observation of Molecular Preorganization for Chirality Transfer on a Catalyst Surface. Science, 334(6057), 776-780. https://doi.org/10.1126/science.1208710

Demers-Carpentier, V., Laliberte, M.-A., Pan, Y., Mahieu, G., Lavoie, S., Goubert, G., Hammer, B. & McBreen, P. H. (2011). Tuning Aryl−CH···O Intermolecular Interactions on Pt(111). Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, 115(4), 1355–1360. https://doi.org/10.1021/jp107972u

Demers-Carpentier, V., Rasmussen, A. M. H., Goubert, G., Ferrighi, L., Dong, Y., Lemay, J.-C., Masini, F., Zeng, Y., Hammer, B. & McBreen, P. H. (2013). Stereodirection of an α-ketoester at sub-molecular sites on chirally modified Pt(111): Heterogeneous asymmetric catalysis. Journal of the American Chemical Society, 135(27), 9999-10002. https://doi.org/10.1021/ja403955k

Dendzik, M., Michiardi, M., Sanders, C., Bianchi, M., Miwa, J. A., Grønborg, S. S., Lauritsen, J. V., Bruix, A., Hammer, B. & Hofmann, P. (2015). Growth and electronic structure of epitaxial single-layer WS₂ on Au(111). Physical Review B, 92(24), Artikel 245442. https://doi.org/10.1103/PhysRevB.92.245442

Dendzik, M., Fusté, A. B., Michiardi, M., Ngankeu, A. S., Bianchi, M., Miwa, J., Hammer, B., Hofmann, P. & Sanders, C. (2017). Substrate-induced semiconductor-to-metal transition in monolayer WS₂. Physical Review B, 96(23), Artikel 235440. https://doi.org/10.1103/PhysRevB.96.235440

Dong, Y., Goubert, G., Groves, M. N., Lemay, J.-C., Hammer, B. & McBreen, P. H. (2017). Structure and Dynamics of Individual Diastereomeric Complexes on Platinum: Surface Studies Related to Heterogeneous Enantioselective Catalysis. Accounts of Chemical Research, 50(5), 1163-1170. https://doi.org/10.1021/acs.accounts.6b00516

Enevoldsen, G. H., Pinto, H., Foster, A. S., Jensen, M. C. R., Hofer, W., Hammer, B., Lauritsen, J. V. & Besenbacher, F. (2009). Imaging of the Hydrogen Subsurface Site in Rutile TiO₂. Physical Review Letters, 102(13), 136103-136107. https://doi.org/10.1103/PhysRevLett.102.136103

Enkovaara, J., Rostgaard, C., Mortensen, J. J., Chen, J., Dułak, M., Ferrighi, L., Gavnholt, J., Glinsvad, C., Haikola, V., Hansen, H. A., Kristoffersen, H. H., Kuisma, M., Larsen, A. H., Lehtovaara, L., Ljungberg, M., Lopez-Acevedo, O., Moses, P. G., Ojanen, J., Olsen, T. ... Jacobsen, K. W. (2010). Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method. Journal of Physics: Condensed Matter, 22(25), 253202. https://doi.org/10.1088/0953-8984/22/25/253202

Feibelman, P. J., Hammer, B., Nørskov, J. K., Wagner, F., Scheffler, M., Stumpf, R., Dumesic, J. & Watwe, R. (2001). The CO/Pt(111) puzzle. J. Phys. Chem. B., 105, 4018.

Ferrighi, L., Hammer, B. & Madsen, G. (2009). 2D-3D Transition for Cationic and Anionic Gold Clusters: A Kinetic Energy Density Functional Study. Journal of the American Chemical Society, 131(30), 10605–10609. https://doi.org/10.1021/ja903069x

Ferrighi, L., Madsen, G. K. H. & Hammer, B. (2010). Alkane dimers interaction: A semi-local MGGA functional study. Chemical Physics Letters, 492(1-3), 183–186. https://doi.org/10.1016/j.cplett.2010.04.034

Ferrighi, L., Madsen, G. K. H. & Hammer, B. (2011). Self-consistent meta-generalized gradient approximation study of adsorption of aromatic molecules on noble metal surfaces. Journal of Chemical Physics, 135(8), 084704. https://doi.org/10.1063/1.3624529

Ferrighi, L., Pan, Y., Grönbeck, H. & Hammer, B. (2012). Study of Alkylthiolate Self-assembled Monolayers on Au(111) Using a Semilocal meta-GGA Density Functional. The Journal of Physical Chemistry Part C, 116(13), 7374–7379. https://doi.org/10.1021/jp210869r

Gambardella, P., Sljivancanin, Z., Hammer, B., Blanc, M., Kuhnke, K. & Kern, K. (2001). Oxygen dissociation at Pt steps. Physical Review Letters, 87, 56103.

Gottschalck, J. & Hammer, B. (2002). A density functional theory study of the adsorption of sulfur, mercapto, and methylthiolate on Au(111). Journal of Chemical Physics, 116, 784.

Goubert, G., Rasmussen, A. M. H., Dong, Y., Groves, M. N., McBreen, P. H. & Hammer, B. (2014). Walking-like diffusion of two-footed asymmetric aromatic adsorbates on Pt(111). Surface Science, 629, 123-131. https://doi.org/10.1016/j.susc.2014.03.021

Goubert, G., Groves, M. N., Dong, Y., Lemay, J.-C., McBreen, P. H. & Hammer, B. (2015). Isolating a Reaction Intermediate in the Hydrogenation of 2,2,2-Trifluoroacetophenone on Pt(111). The Journal of Physical Chemistry Part C, 119(13), 7319-7326. https://doi.org/10.1021/acs.jpcc.5b00734

Goubert, G., Dong, Y., Groves, M. N., Lemay, J.-C., Hammer, B. & McBreen, P. H. (2017). Monitoring interconversion between stereochemical states in single chirality-transfer complexes on a platinum surface. Nature Chemistry, 9(6), 531-536. https://doi.org/10.1038/NCHEM.2753

Grånäs, E., Schröder, U. A., Arman, M. A., Andersen, M., Gerber, T., Schulte, K., Andersen, J. N., Michely, T., Hammer, B. & Knudsen, J. (2022). Water Chemistry beneath Graphene: Condensation of a Dense OH-H₂O Phase under Graphene. Journal of Physical Chemistry C, 126(9), 4347-4354. https://doi.org/10.1021/acs.jpcc.1c10289

Greber, T., Sljivancanin, Z., Schillinger, R., Wider, J. & Hammer, B. (2006). Chiral recognition of organic molecules by atomic kinks on surfaces. Physical Review Letters, 96, 056103.

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Revideret 29.01.2024

Karin Vittrup