검색결과 : 14건
| No. | Article |
|---|---|
| 1 |
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 |
| 2 |
Carbonyl group generation on single-wall carbon nanotubes with nitric acid: A theoretical description Da Silva AM, Dos Santos HF, Giannozzi P Chemical Physics Letters, 582, 123, 2013 |
| 3 |
Reaction Pathways for Oxygen Evolution Promoted by Cobalt Catalyst Mattioli G, Giannozzi P, Bonapasta AA, Guidonili L Journal of the American Chemical Society, 135(41), 15353, 2013 |
| 4 |
Core-level shift analysis of amorphous CdTeO (x) materials Lizarraga R, Holmstrom E, Amezaga A, Bock N, Peery T, Menendez-Proupin E, Giannozzi P Journal of Materials Science, 45(18), 5071, 2010 |
| 5 |
First-principle molecular dynamics with ultrasoft pseudopotentials: Parallel implementation and application to extended bioinorganic systems Giannozzi P, De Angelis F, Car R Journal of Chemical Physics, 120(13), 5903, 2004 |
| 6 |
Calculation of near-edge x-ray-absorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water Hetenyi B, De Angelis F, Giannozzi P, Car R Journal of Chemical Physics, 120(18), 8632, 2004 |
| 7 |
Coordination and haptotropic rearrangement of Cr(CO)(3) on (n,0) nanotube sidewalls: A dynamical density functional study Nunzi F, Mercuri F, De Angelis F, Sgamellotti A, Re N, Giannozzi P Journal of Physical Chemistry B, 108(17), 5243, 2004 |
| 8 |
Oxygen adsorption on graphite and nanotubes Giannozzi P, Car R, Scoles G Journal of Chemical Physics, 118(3), 1003, 2003 |
| 9 |
Reconstruction of frozen-core all-electron orbitals from pseudo-orbitals Hetenyi B, De Angelis F, Giannozzi P, Car R Journal of Chemical Physics, 115(13), 5791, 2001 |
| 10 |
Coverage-dependent adsorption of CH3S and (CH3S)(2) on Au(111): A density functional theory study Vargas MC, Giannozzi P, Selloni A, Scoles G Journal of Physical Chemistry B, 105(39), 9509, 2001 |