| PHON: A program to calculate phonons using the small displacement method D Alfč Computer Physics Communications 180 (12), 2622-2633, 2009 | 724 | 2009 |
| Stone-Wales defects in graphene and other planar -bonded materials J Ma, D Alfè, A Michaelides, E Wang Physical Review B 80 (3), 033407, 2009 | 542 | 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 | 523 | 2012 |
| Perspective: How good is DFT for water? MJ Gillan, D Alfe, A Michaelides The Journal of chemical physics 144 (13), 130901, 2016 | 506 | 2016 |
| 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 | 345 | 2009 |
| The Melting curve of Iron at Earth's core pressures from ab-initio calculations D Alfe, M Gillan, D Price Nature 401, 462, 1999 | 329* | 1999 |
| 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 | 325 | 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 | 304 | 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 | 286 | 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 | 266 | 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 84 (3), 033402, 2011 | 241 | 2011 |
| Growth of dome-shaped carbon nanoislands on Ir (111): 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 | 235 | 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 | 224 | 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 | 211 | 2000 |
| Electronic structure: Wide-band, narrow-band, and strongly correlated systems-Iron under Earth’s core conditions: Liquid-state thermodynamics and high-pressure melting curve … D Alfè, GD Price, MJ Gillan Physical Review-Section B-Condensed Matter 65 (16), 165118-165118, 2002 | 208 | 2002 |
| Iron under Earth’s core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations D Alfè, GD Price, MJ Gillan Physical Review B 65 (16), 165118, 2002 | 205 | 2002 |
| First-principles calculation of transport coefficients D Alfe, MJ Gillan Physical review letters 81 (23), 5161, 1998 | 192 | 1998 |
| Melting curve of MgO from first-principles simulations D Alfe Physical review letters 94 (23), 235701, 2005 | 171 | 2005 |
| Hard numbers for large molecules: Toward exact energetics for supramolecular systems A Ambrosetti, D Alfè, RA DiStasio Jr, A Tkatchenko The Journal of Physical Chemistry Letters 5 (5), 849-855, 2014 | 169 | 2014 |
| Efficient localized basis set for quantum Monte Carlo calculations on condensed matter D Alfè, MJ Gillan Physical Review B 70 (16), 161101, 2004 | 162 | 2004 |
Monica PozzoUniversity College LondonVerified email at ucl.ac.uk
