검색결과 : 14건
| No. | Article |
|---|---|
| 1 |
The role of defects and excess surface charges at finite temperature for optimizing oxide photoabsorbers Gerosa M, Gygi F, Govoni M, Galli G Nature Materials, 17(12), 1122, 2018 |
| 2 |
Reproducibility in density functional theory calculations of solids Lejaeghere K, Bihlmayer G, Bjorkman T, Blaha P, Blugel S, Blum V, Caliste D, Castelli IE, Clark SJ, Dal Corso A, de Gironcoli S, Deutsch T, Dewhurst JK, Di Marco I, Draxl C, Dulak M, Eriksson O, Flores-Livas JA, Garrity KF, Genovese L, Giannozzi P, Giantomassi M, Goedecker S, Gonze X, Granas O, Gross EKU, Gulans A, Gygi F, Hamann DR, Hasnip PJ, Holzwarth NAW, Iusan D, Jochym DB, Jollet F, Jones D, Kresse G, Koepernik K, Kucukbenli E, Kvashnin YO, Locht ILM, Lubeck S, Marsman M, Marzari N, Nitzsche U, Nordstrom L, Ozaki T, Paulatto L, Pickard CJ, Poelmans W, Probert MIJ, Refson K, Richter M, Rignanese GM, Saha S, Scheffler M, Schlipf M, Schwarz K, Sharma S, Tavazza F, Thunstrom P, Tkatchenko A, Torrent M, Vanderbilt D, van Setten MJ, Van Speybroeck V, Wills JM, Yates JR, Zhang GX, Cottenier S Science, 351(6280), 1415, 2016 |
| 3 |
Structural and electronic properties of aqueous NaCl solutions from ab initio molecular dynamics simulations with hybrid density functionals Gaiduk AP, Zhang C, Gygi F, Galli G Chemical Physics Letters, 604, 89, 2014 |
| 4 |
Make simulations reproducible Gygi F Nature, 503(7477), 464, 2013 |
| 5 |
Water confined in nanotubes and between graphene sheets: A first principle study Cicero G, Grossman JC, Schwegler E, Gygi F, Galli G Journal of the American Chemical Society, 130(6), 1871, 2008 |
| 6 |
Towards an assessment of the accuracy of density functional theory for first principles simulations of water Grossman JC, Schwegler E, Draeger EW, Gygi F, Galli G Journal of Chemical Physics, 120(1), 300, 2004 |
| 7 |
A first principles simulation of rigid water Allesch M, Schwegler E, Gygi F, Galli G Journal of Chemical Physics, 120(11), 5192, 2004 |
| 8 |
Early chemistry in hot and dense nitromethane: Molecular dynamics simulations Manaa MR, Reed EJ, Fried LE, Galli G, Gygi F Journal of Chemical Physics, 120(21), 10146, 2004 |
| 9 |
Towards an assessment of the accuracy of density functional theory for first principles simulations of water. II Schwegler E, Grossman JC, Gygi F, Galli G Journal of Chemical Physics, 121(11), 5400, 2004 |
| 10 |
Polaron formation and symmetry breaking Zuppiroli L, Bieber A, Michoud D, Galli G, Gygi F, Bussac MN, Andre JJ Chemical Physics Letters, 374(1-2), 7, 2003 |