검색결과 : 4건
| No. | Article |
|---|---|
| 1 |
Solving Chemistry Problems via an End-to-End Approach: A Proof of Concept Liu XT, Zhang TF, Yang T, Liu XL, Song X, Yang Y, Li N, Rignanese GM, Li YW, Wen XD Journal of Physical Chemistry A, 124(42), 8866, 2020 |
| 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 |
Glutathione transferase: A first-principles study of the active site Rignanese GM, De Angelis P, Melchionna S, De Vita A Journal of the American Chemical Society, 122(48), 11963, 2000 |
| 4 |
Theoretical modeling of the nucleation and growth of aluminium films thermally evaporated onto poly(ethylene terephthalate) substrate Travaly Y, Bertrand P, Rignanese GM, Gonze X Journal of Adhesion, 66(1), 339, 1998 |