| 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 -bonded materials 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 |