QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials P Giannozzi, S Baroni, N Bonini, M Calandra, R Car, C Cavazzoni, ... Journal of physics: Condensed matter 21 (39), 395502, 2009 | 28553 | 2009 |
Synthesis of Novel Transition Metal Nitrides and AF Young, C Sanloup, E Gregoryanz, S Scandolo, RJ Hemley, H Mao Physical review letters 96 (15), 155501, 2006 | 576 | 2006 |
Superionic and metallic states of water and ammonia at giant planet conditions C Cavazzoni, GL Chiarotti, S Scandolo, E Tosatti, M Bernasconi, ... Science 283 (5398), 44-46, 1999 | 561 | 1999 |
Nonparabolicity and a sum rule associated with bound-to-bound and bound-to-continuum intersubband transitions in quantum wells C Sirtori, F Capasso, J Faist, S Scandolo Physical Review B 50 (12), 8663, 1994 | 420 | 1994 |
Physics of iron at Earth's core conditions A Laio, S Bernard, GL Chiarotti, S Scandolo, E Tosatti Science 287 (5455), 1027-1030, 2000 | 408 | 2000 |
X-ray diffraction and computation yield the structure of alkanethiols on gold (111) A Cossaro, R Mazzarello, R Rousseau, L Casalis, A Verdini, A Kohlmeyer, ... Science 321 (5891), 943-946, 2008 | 355 | 2008 |
An ab initio parametrized interatomic force field for silica P Tangney, S Scandolo The Journal of chemical physics 117 (19), 8898-8904, 2002 | 287 | 2002 |
First-principles codes for computational crystallography in the Quantum-ESPRESSO package S Scandolo, P Giannozzi, C Cavazzoni, S de Gironcoli, A Pasquarello, ... Zeitschrift für Kristallographie-Crystalline Materials 220 (5-6), 574-579, 2005 | 260 | 2005 |
Metal Work-Function Changes Induced by Organic Adsorbates:<? format?> A Combined Experimental and Theoretical Study V De Renzi, R Rousseau, D Marchetto, R Biagi, S Scandolo, ... Physical review letters 95 (4), 046804, 2005 | 259 | 2005 |
Structure of a Monolayer on Au(111) Solved by the Interplay between Molecular Dynamics Calculations and Diffraction Measurements R Mazzarello, A Cossaro, A Verdini, R Rousseau, L Casalis, ... Physical Review Letters 98 (1), 016102, 2007 | 243 | 2007 |
Pressure-induced transformation path of graphite to diamond S Scandolo, M Bernasconi, GL Chiarotti, P Focher, E Tosatti Physical Review Letters 74 (20), 4015, 1995 | 242 | 1995 |
Liquid–liquid phase transition in compressed hydrogen from first-principles simulations S Scandolo Proceedings of the National Academy of Sciences 100 (6), 3051-3053, 2003 | 213 | 2003 |
Dissociation of methane into hydrocarbons at extreme (planetary) pressure and temperature F Ancilotto, GL Chiarotti, S Scandolo, E Tosatti Science 275 (5304), 1288-1290, 1997 | 197 | 1997 |
Amorphous silica-like carbon dioxide M Santoro, FA Gorelli, R Bini, G Ruocco, S Scandolo, WA Crichton Nature 441 (7095), 857-860, 2006 | 186 | 2006 |
Mechanical strength and coordination defects in compressed silica glass: Molecular dynamics simulations Y Liang, CR Miranda, S Scandolo Physical Review B—Condensed Matter and Materials Physics 75 (2), 024205, 2007 | 182 | 2007 |
Carbon Phase Diagram from Ab Initio Molecular Dynamics X Wang, S Scandolo, R Car Physical review letters 95 (18), 185701, 2005 | 177 | 2005 |
First-principle-constant pressure molecular dynamics M Bernasconi, GL Chiarotti, P Focher, S Scandolo, E Tosatti, M Parrinello Journal of Physics and Chemistry of Solids 56 (3-4), 501-505, 1995 | 171 | 1995 |
Thermal conductivity of solid argon from molecular dynamics simulations KV Tretiakov, S Scandolo The Journal of chemical physics 120 (8), 3765-3769, 2004 | 158 | 2004 |
Pressure-induced solid carbonates from molecular CO2 by computer simulation S Serra, C Cavazzoni, GL Chiarotti, S Scandolo, E Tosatti Science 284 (5415), 788-790, 1999 | 151 | 1999 |
Interstitial dinitrogen makes an insulating hard solid AF Young, JA Montoya, C Sanloup, M Lazzeri, E Gregoryanz, S Scandolo Physical Review B—Condensed Matter and Materials Physics 73 (15), 153102, 2006 | 148 | 2006 |