Van der Waals density functionals applied to solids J Klimeš, DR Bowler, A Michaelides
Physical Review B 83 (19), 195131, 2011
4646 2011 Chemical accuracy for the van der Waals density functional J Klimeš, DR Bowler, A Michaelides
Journal of Physics: Condensed Matter 22 (2), 022201, 2009
3566 2009 Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory J Klimeš, A Michaelides
The Journal of chemical physics 137 (12), 2012
1223 2012 Crystal nucleation in liquids: Open questions and future challenges in molecular dynamics simulations GC Sosso, J Chen, SJ Cox, M Fitzner, P Pedevilla, A Zen, A Michaelides
Chemical reviews 116 (12), 7078-7116, 2016
889 2016 Promoting transparency and reproducibility in enhanced molecular simulations
Nature methods 16 (8), 670-673, 2019
772 2019 Water at interfaces O Björneholm, MH Hansen, A Hodgson, LM Liu, DT Limmer, ...
Chemical reviews 116 (13), 7698-7726, 2016
733 2016 Perspective: How good is DFT for water? MJ Gillan, D Alfe, A Michaelides
The Journal of chemical physics 144 (13), 2016
711 2016 A molecular perspective of water at metal interfaces J. Carrasco, A. Hodgson and A. Michaelides
Nature Materials 11, 667, 2012
707 2012 Stone-Wales defects in graphene and other planar J Ma, D Alfè, A Michaelides, E Wang
Physical Review B—Condensed Matter and Materials Physics 80 (3), 033407, 2009
683 2009 Identification of general linear relationships between activation energies and enthalpy changes for dissociation reactions at surfaces A Michaelides, ZP Liu, CJ Zhang, A Alavi, DA King, P Hu
Journal of the American Chemical Society 125 (13), 3704-3705, 2003
634 2003 Nuclear quantum effects in water and aqueous systems: Experiment, theory, and current challenges M Ceriotti, W Fang, PG Kusalik, RH McKenzie, A Michaelides, ...
Chemical reviews 116 (13), 7529-7550, 2016
630 2016 Pt/Cu single-atom alloys as coke-resistant catalysts for efficient C–H activation MD Marcinkowski, MT Darby, J Liu, JM Wimble, FR Lucci, S Lee, ...
Nature chemistry 10 (3), 325-332, 2018
569 2018 General Model for Water Monomer Adsorption on Close-Packed Transition<? format?> and Noble Metal Surfaces A Michaelides, VA Ranea, PL De Andres, DA King
Physical review letters 90 (21), 216102, 2003
490 2003 Quantum nature of the hydrogen bond XZ Li, B Walker, A Michaelides
Proceedings of the National Academy of Sciences 108 (16), 6369-6373, 2011
469 2011 Ice nanoclusters at hydrophobic metal surfaces A Michaelides, K Morgenstern
Nature materials 6 (8), 597-601, 2007
433 2007 Friction of Water on Graphene and Hexagonal Boron Nitride from Ab Initio Methods: Very Different Slippage Despite Very Similar Interface Structures G Tocci, L Joly, A Michaelides
Nano letters 14 (12), 6872-6877, 2014
424 2014 Catalytic water formation on platinum: A first-principles study A Michaelides, P Hu
Journal of the American Chemical Society 123 (18), 4235-4242, 2001
396 2001 Atomistic details of oxide surfaces and surface oxidation: the example of copper and its oxides C Gattinoni, A Michaelides
Surface Science Reports 70 (3), 424-447, 2015
359 2015 Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding W Liu, J Carrasco, B Santra, A Michaelides, M Scheffler, A Tkatchenko
Physical Review B—Condensed Matter and Materials Physics 86 (24), 245405, 2012
341 2012 Active sites in heterogeneous ice nucleation—the example of K-rich feldspars A Kiselev, F Bachmann, P Pedevilla, SJ Cox, A Michaelides, D Gerthsen, ...
Science 355 (6323), 367-371, 2017
335 2017