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Results 31-40 of 64
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Issue DateTitleAuthor(s)
21-Oct-2014Diffraction of helium on MgO(100) surface calculated from first-principlesMartinez-Casado, R; Usvyat, D; Mallia, G; Maschio, L; Casassa, S, et al
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
2-Nov-2016The atomistic structure of yttria stabilised zirconia at 6.7 mol%: an ab initio study.Parkes, MA; Tompsett, DA; D'Avezac, M; Offer, GJ; Brandon, NP, et al
1-Jan-2019Beyond band bending in the WO3/BiVO4 heterojunction: insight from DFT and experimentRafols i Belles, C; Selim, S; Harrison, NM; Ahmad, EA; Kafizas, A, et al
5-Apr-2018Unravelling some of the structure-property relationships in graphene oxide at low degree of oxidationSavazzi, F; Risplendi, F; Mallia, G; Harrison, NM; Cicero, G
2-Nov-2015The unusual redox properties of fluoroferrocenes revealed through a comprehensive study of the haloferrocenesInkpen, MS; Du, S; Hildebrand, M; White, AJP; Harrison, NM, et al
5-Dec-2017Influence of water intercalation and hydration on chemical decomposition and ion transport in methylammonium lead halide perovskitesJong, UG; Yu, CJ; Ri, GC; McMahon, AP; Harrison, NM, et al