PHON: A program to calculate phonons using the small displacement method D Alfč
Computer Physics Communications 180 (12), 2622-2633, 2009
887 2009 Perspective: How good is DFT for water? MJ Gillan, D Alfe, A Michaelides
The Journal of chemical physics 144 (13), 2016
711 2016 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 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
603 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
456 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
350 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
323 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
292 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
252 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
230 2000 Development of a machine learning potential for graphene P Rowe, G Csányi, D Alfè, A Michaelides
Physical Review B 97 (5), 054303, 2018
227 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
220 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 LondonEmail verificata su ucl.ac.uk