| Reproducibility in density functional theory calculations of solids K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ... Science 351 (6280), aad3000, 2016 | 1409 | 2016 |
| Optimization algorithm for the generation of ONCV pseudopotentials M Schlipf, F Gygi Computer Physics Communications 196, 36-44, 2015 | 1163 | 2015 |
| Towards an assessment of the accuracy of density functional theory for first principles simulations of water JC Grossman, E Schwegler, EW Draeger, F Gygi, G Galli The Journal of chemical physics 120 (1), 300-311, 2004 | 620 | 2004 |
| Water confined in nanotubes and between graphene sheets: A first principle study G Cicero, JC Grossman, E Schwegler, F Gygi, G Galli Journal of the American Chemical Society 130 (6), 1871-1878, 2008 | 555 | 2008 |
| Self-consistent electronic structure of a vortex line in a type-II superconductor F Gygi, M Schlüter Physical Review B 43 (10), 7609, 1991 | 471 | 1991 |
| Selective dispersion of high purity semiconducting single-walled carbon nanotubes with regioregular poly (3-alkylthiophene) s HW Lee, Y Yoon, S Park, JH Oh, S Hong, LS Liyanage, H Wang, ... Nature communications 2 (1), 541, 2011 | 452 | 2011 |
| V. peybroeck, JM Wills, JR Yates, GX Zhang, S. Cottenier K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ... Science 351, 1415-1423, 2016 | 449 | 2016 |
| Towards an assessment of the accuracy of density functional theory for first principles simulations of water. II E Schwegler, JC Grossman, F Gygi, G Galli The Journal of chemical physics 121 (11), 5400-5409, 2004 | 429 | 2004 |
| Growth of carbon nanotubes on metal nanoparticles: a microscopic mechanism from ab initio molecular dynamics simulations JY Raty, F Gygi, G Galli Physical review letters 95 (9), 096103, 2005 | 409 | 2005 |
| Self-consistent Hartree-Fock and screened-exchange calculations in solids: Application to silicon F Gygi, A Baldereschi Physical Review B 34 (6), 4405, 1986 | 317 | 1986 |
| The solvation of Na+ in water: First-principles simulations JA White, E Schwegler, G Galli, F Gygi The Journal of Chemical Physics 113 (11), 4668-4673, 2000 | 306 | 2000 |
| Architecture of Qbox: A scalable first-principles molecular dynamics code F Gygi IBM Journal of Research and Development 52 (1.2), 137-144, 2008 | 305 | 2008 |
| Self-healing of CdSe nanocrystals: first-principles calculations A Puzder, AJ Williamson, F Gygi, G Galli Physical review letters 92 (21), 217401, 2004 | 295 | 2004 |
| Crystal structure of carbon dioxide at high pressure:“Superhard” polymeric carbon dioxide CS Yoo, H Cynn, F Gygi, G Galli, V Iota, M Nicol, S Carlson, ... Physical Review Letters 83 (26), 5527, 1999 | 285 | 1999 |
| Quasiparticle energies in semiconductors: Self-energy correction to the local-density approximation F Gygi, A Baldereschi Physical review letters 62 (18), 2160, 1989 | 236 | 1989 |
| Real-space adaptive-coordinate electronic-structure calculations F Gygi, G Galli Physical Review B 52 (4), R2229, 1995 | 229 | 1995 |
| Density functional theory for efficient ab initio molecular dynamics simulations in solution JL Fattebert, F Gygi Journal of computational chemistry 23 (6), 662-666, 2002 | 226 | 2002 |
| Impurity states in doped fullerenes: C59B and C59N W Andreoni, F Gygi, M Parrinello Chemical physics letters 190 (3-4), 159-162, 1992 | 218 | 1992 |
| A first principles molecular dynamics simulation of the hydrated magnesium ion FC Lightstone, E Schwegler, RQ Hood, F Gygi, G Galli Chemical Physics Letters 343 (5-6), 549-555, 2001 | 215 | 2001 |
| Structural and vibrational properties of liquid water from van der Waals density functionals C Zhang, J Wu, G Galli, F Gygi Journal of chemical theory and computation 7 (10), 3054-3061, 2011 | 199 | 2011 |
