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Results 1-10 of 63
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Issue DateTitleAuthor(s)
21-Apr-2010Implementation of Nudged Elastic Band in CRYSTALBailey, CL; Wander, A; Searle, BG; Harrison, NM
-The DL EXCURV PackageTomic, S; Searle, BG; Wander, A; Harrison, NM; Dent, A, et al
1-Jan-2011Ab initio calculation of the MgO(100) interaction with He and Ne: a HF+MP2 and HF+MP2(B3LYP) comparisonMartinez-Casado, R; Mallia, G; Harrison, NM
4-Jun-2012Ab initio complex band structure of conjugated polymers: Effects of hydrid density functional theory and GW schemesFerretti, A; Mallia, G; Martin-Samos, L; Bussi, G; Ruini, A, et al
15-Jun-1997First-principles spin-polarized calculations on the reduced and reconstructed TiO2 (110) surfaceLindan, PJD; Harrison, NM; Gillan, MJ; White, JA
5-Apr-2001Materials science - The hardest known oxideDubrovinsky, LS; Dubrovinskaia, NA; Swamy, V; Muscat, J; Harrison, NM, et al
15-Apr-2010Geometric structure of TiO2(110)(1X1): Confirming experimental conclusionsBusayaporn, W; Torrelles, X; Wander, A; Tomic, S; Ernst, A, et al
15-May-2010Defect physics of CuGaS2Bailey, CL; Liborio, L; Mallia, G; Tomic, S; Harrison, NM
15-Dec-2010Half-metallicity in the ferrimagnet Nb(TCNE)(2) from first principlesDe Fusco, GC; Montanari, B; Harrison, NM
1-Mar-2007CRYSTAL06Dovesi, R; Saunders, VR; Roetti, C; Orlando, R; Zicovich-Wilson, CM, et al