Publications of Angelos Michaelides

Santra, B.; Michaelides, A.; Scheffler, M.: Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: The importance of monomer deformations. The Journal of Chemical Physics 131 (12), pp. 124509-1 - 124509-9 (2009)

Schnadt, J.; Knudsen, J.; Hu, X. L.; Michaelides, A.; Vang, R. T.; Reuter, K.; Li, Z.; Lægsgaard, E.; Scheffler, M.; Besenbacher, F.: Experimental and theoretical study of oxygen adsorption structures on Ag(111). Physical Review B 80 (7), 075424 (2009)

Carrasco, J.; Michaelides, A.; Scheffler, M.: Insight from first principles into the nature of the bonding between water molecules and 4d metal surfaces. The Journal of Chemical Physics 130 (18), pp. 184707-1 - 184707-11 (2009)

Carrasco, J.; Michaelides, A.; Forster, M.; Haq, S.; Raval, R.; Hodgson, A.: A one-dimensional ice structure built from pentagons. Nature Materials 8, pp. 427 - 431 (2009)

Li, B.; Michaelides, A.; Scheffler, M.: How strong is the bond between water and salt? Surface Science 602 (23), pp. L135 - L138 (2008)

Santra, B.; Michaelides, A.; Fuchs, M.; Tkatchenko, A.; Filippi, C.; Scheffler, M.: On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions. Journal of Chemical Physics 129 (19), pp. 194111-1 - 194111-14 (2008)

Pan, D.; Liu, L.-M.; Tribello, G. A.; Slater, B.; Michaelides, A.; Wang, E.: Surface energy and surface proton order of ice Ih. Physical Review Letters 101 (15), 155703 (2008)

Gawronski, H.; Carrasco, J.; Michaelides, A.; Morgenstern, K.: Manipulation and control of hydrogen bond dynamics in adsorbed ice nanoclusters. Physical Review Letters 101 (13), 136102 (2008)

Liu, L.; Krack, M.; Michaelides, A.: Density oscillations in a nanoscale water film on salt: Insight from ab initio molecular dynamics. Journal of the American Chemical Society 130 (27), pp. 8572 - 8573 (2008)

Hu, X. L.; Michaelides, A.: Water on the hydroxylated (0 0 1) surface of kaolinite: From monomer adsorption to a flat 2D wetting layer. Surface Science 602 (4), pp. 960 - 974 (2008)

Santra, B.; Michaelides, A.; Scheffler, M.: On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit. The Journal of Chemical Physics 127 (18), 184104 (2007)

Hu, X. L.; Michaelides, A.: Ice formation on kaolinite: Lattice match or amphoterism? Surface Science 601 (23), pp. 5378 - 5381 (2007)

Li, B.; Michaelides, A.; Scheffler, M.: Density functional theory study of flat and stepped NaCl(001). Physical Review B 76 (7), 075401 (2007)

Michaelides, A.: Simulating ice nucleation, one molecule at a time, with the ‘DFT microscope’. Faraday Discussions 136, pp. 287 - 297 (2007)

Michaelides, A.; Morgenstern , K.: Ice nanoclusters at hydrophobic metal surfaces. Nature Materials 6 (8), pp. 597 - 601 (2007)

Michaelides, A.: Density functional theory simulations of water-metal interfaces: waltzing waters, a novel 2D ice phase, and more. Applied Physics A 85, pp. 415 - 425 (2006)

Li, B.; Michaelides, A.; Scheffler, M.: "Textbook" adsorption at "nontextbook" adsorption sites: Halogen atoms on alkali halide surfaces. Physical Review Letters 97 (4), 046802 (2006)

Schnadt, J.; Michaelides, A.; Knudsen, J.; Vang, R. T.; Reuter, K.; Lægsgaard, E.; Scheffler, M.; Besenbacher, F.: Revisiting the structure of the p(4 x 4) surface oxide on Ag(111). Physical Review Letters 96 (14), 146101 (2006)

Michaelides, A.; Reuter, K.; Scheffler, M.: When seeing is not believing: Oxygen on Ag(111), a simple adsorption system? The Journal of Vacuum Science and Technology A 23 (6), pp. 1487 - 1497 (2005)

Santra, B.: Density-Functional Theory Exchange-Correlation Functionals for Hydrogen Bonds in Water. Dissertation, Technische Universität Berlin, Berlin (2010)