| PHON: A program to calculate phonons using the small displacement method D Alfč Computer Physics Communications 180 (12), 2622-2633, 2009 | 888 | 2009 |
| Perspective: How good is DFT for water? MJ Gillan, D Alfe, A Michaelides The Journal of chemical physics 144 (13), 2016 | 713 | 2016 |
| 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 | 684 | 2009 |
| Thermal and electrical conductivity of iron at Earth’s core conditions M Pozzo, C Davies, D Gubbins, D Alfe Nature 485 (7398), 355-358, 2012 | 606 | 2012 |
| The Melting curve of Iron at Earth's core pressures from ab-initio calculations D Alfe, M Gillan, D Price Nature 401, 462, 1999 | 582* | 1999 |
| Hydrogen dissociation and diffusion on transition metal (= Ti, Zr, V, Fe, Ru, Co, Rh, Ni, Pd, Cu, Ag)-doped Mg (0001) surfaces M Pozzo, D Alfe International journal of hydrogen energy 34 (4), 1922-1930, 2009 | 458 | 2009 |
| Phonon density of states of iron up to 153 gigapascals HK Mao, J Xu, VV Struzhkin, J Shu, RJ Hemley, W Sturhahn, MY Hu, ... Science 292 (5518), 914-916, 2001 | 353 | 2001 |
| Composition and temperature of the Earth’s core constrained by combining ab initio calculations and seismic data D Alfè, MJ Gillan, GD Price Earth and Planetary Science Letters 195 (1-2), 91-98, 2002 | 349 | 2002 |
| The viscosity of liquid iron at the physical conditions of the Earth's core GA De Wijs, G Kresse, L Vočadlo, D Dobson, D Alfe, MJ Gillan, GD Price Nature 392 (6678), 805-807, 1998 | 324 | 1998 |
| Possible thermal and chemical stabilization of body-centred-cubic iron in the Earth's core L Vočadlo, D Alfè, MJ Gillan, IG Wood, JP Brodholt, GD Price Nature 424 (6948), 536-539, 2003 | 307 | 2003 |
| Adsorption and diffusion of water on graphene from first principles J Ma, A Michaelides, D Alfe, L Schimka, G Kresse, E Wang Physical Review B—Condensed Matter and Materials Physics 84 (3), 033402, 2011 | 293 | 2011 |
| Growth of Dome-Shaped Carbon Nanoislands on Ir (111):<? format?> The Intermediate between Carbidic Clusters and Quasi-Free-Standing Graphene P Lacovig, M Pozzo, D Alfe, P Vilmercati, A Baraldi, S Lizzit Physical Review Letters 103 (16), 166101, 2009 | 253 | 2009 |
| Hydrogen bonds and van der Waals forces in ice at ambient and high pressures B Santra, J Klimeš, D Alfe, A Tkatchenko, B Slater, A Michaelides, R Car, ... Physical review letters 107 (18), 185701, 2011 | 245 | 2011 |
| Structure and dynamics of liquid iron under Earth’s core conditions D Alfe, G Kresse, MJ Gillan Physical Review B 61 (1), 132, 2000 | 231 | 2000 |
| Development of a machine learning potential for graphene P Rowe, G Csányi, D Alfè, A Michaelides Physical Review B 97 (5), 054303, 2018 | 230 | 2018 |
| Program available at http://chianti. geol. ucl. ac. uk/∼ dario; D. Alfe, GD Price, MJ Gillan D Alfè Phys. Rev. B 64, 04512316, 2001 | 223 | 2001 |
| First-principles calculation of transport coefficients D Alfe, MJ Gillan Physical review letters 81 (23), 5161, 1998 | 222 | 1998 |
| Melting curve of MgO from first-principles simulations D Alfe Physical review letters 94 (23), 235701, 2005 | 213 | 2005 |
| Thermal Expansion of Supported and Freestanding Graphene:<? format?> Lattice Constant versus Interatomic Distance M Pozzo, D Alfe, P Lacovig, P Hofmann, S Lizzit, A Baraldi Physical review letters 106 (13), 135501, 2011 | 194 | 2011 |
| Hard numbers for large molecules: Toward exact energetics for supramolecular systems A Ambrosetti, D Alfe, RA DiStasio Jr, A Tkatchenko The journal of physical chemistry letters 5 (5), 849-855, 2014 | 193 | 2014 |
Monica PozzoUniversity College LondonVerified email at ucl.ac.uk
