Publications of Angelos Michaelides
All genres
Journal Article (19)
2009
Journal Article
B. Santra, A. Michaelides and M. Scheffler: 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), 124509–1-124509–9 (2009).
Journal Article
, , , A. Michaelides, , K. Reuter, , , M. Scheffler and : Experimental and theoretical study of oxygen adsorption structures on Ag(111). Physical Review B 80 (7), 075424 (2009).
Journal Article
J. Carrasco, A. Michaelides and M. Scheffler: Insight from first principles into the nature of the bonding between water molecules and 4d metal surfaces. The Journal of Chemical Physics 130 (18), 184707–1-184707–11 (2009).
Journal Article
J. Carrasco, A. Michaelides, , , and : A one-dimensional ice structure built from pentagons. Nature Materials 8, 427–431 (2009).
2008
Journal Article
B. Li, A. Michaelides and M. Scheffler: How strong is the bond between water and salt? Surface Science 602 (23), L135–L138 (2008).
Journal Article
B. Santra, A. Michaelides, M. Fuchs, A. Tkatchenko, and M. Scheffler: 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), 194111–1-194111–14 (2008).
Journal Article
D. Pan, L.-M. Liu, , , A. Michaelides and E. Wang: Surface energy and surface proton order of ice Ih. Physical Review Letters 101 (15), 155703 (2008).
Journal Article
, J. Carrasco, A. Michaelides and : Manipulation and control of hydrogen bond dynamics in adsorbed ice nanoclusters. Physical Review Letters 101 (13), 136102 (2008).
Journal Article
L. Liu, and A. Michaelides: Density oscillations in a nanoscale water film on salt: Insight from ab initio molecular dynamics. Journal of the American Chemical Society 130 (27), 8572–8573 (2008).
Journal Article
X.L. Hu and A. Michaelides: Water on the hydroxylated (0 0 1) surface of kaolinite: From monomer adsorption to a flat 2D wetting layer. Surface Science 602 (4), 960–974 (2008).
2007
Journal Article
B. Santra, A. Michaelides and M. Scheffler: 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).
Journal Article
X.L. Hu and A. Michaelides: Ice formation on kaolinite: Lattice match or amphoterism? Surface Science 601 (23), 5378–5381 (2007).
Journal Article
B. Li, A. Michaelides and M. Scheffler: Density functional theory study of flat and stepped NaCl(001). Physical Review B 76 (7), 075401 (2007).
Journal Article
A. Michaelides: Simulating ice nucleation, one molecule at a time, with the ‘DFT microscope.’ Faraday Discussions 136, 287–297 (2007).
Journal Article
A. Michaelides and : Ice nanoclusters at hydrophobic metal surfaces. Nature Materials 6 (8), 597–601 (2007).
2006
Journal Article
A. Michaelides: Density functional theory simulations of water-metal interfaces: waltzing waters, a novel 2D ice phase, and more. Applied Physics A 85, 415–425 (2006).
Journal Article
B. Li, A. Michaelides and M. Scheffler: "Textbook" adsorption at "nontextbook" adsorption sites: Halogen atoms on alkali halide surfaces. Physical Review Letters 97 (4), 046802 (2006).
Journal Article
, A. Michaelides, , , K. Reuter, , M. Scheffler and : Revisiting the structure of the p(4 x 4) surface oxide on Ag(111). Physical Review Letters 96 (14), 146101 (2006).
2005
Journal Article
A. Michaelides, K. Reuter and M. Scheffler: When seeing is not believing: Oxygen on Ag(111), a simple adsorption system? The Journal of Vacuum Science and Technology A 23 (6), 1487–1497 (2005).
Thesis - PhD (1)
2010
Thesis - PhD
B. Santra: Density-Functional Theory Exchange-Correlation Functionals for Hydrogen Bonds in Water. Technische Universität Berlin Berlin