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Issue DateTitleAuthor(s)
1-Jan-2010Reactivity of the beta-AlF3(100) surface: defects, fluorine mobility and catalysis of the CCl2F2 dismutation reactionBailey, CL; Mukhopadhyay, S; Wander, A; Searle, BG; Carr, JM, et al
31-Dec-2007Ab Initio Surface Thermodynamics in Multi Component EnvironmentBailey, CL; Wander, A; Mukhopadhyay, S; Searle, BG; Harrison, NM
15-Jan-2011Chemistry of defect induced photoluminescence in chalcopyrites: The case of CuAlS2Liborio, LM; Bailey, CL; Mallia, G; Tomic, S; Harrison, NM
14-Jun-2008Characterization of Lewis acid sites on the (100) surface of beta-AlF(3): Ab initio calculations of NH(3) adsorptionBailey, CL; Wander, A; Mukhopadhyay, S; Searle, BG; Harrison, NM
21-Apr-2010Implementation of Nudged Elastic Band in CRYSTALBailey, CL; Wander, A; Searle, BG; Harrison, NM
15-May-2010Defect physics of CuGaS2Bailey, CL; Liborio, L; Mallia, G; Tomic, S; Harrison, NM
8-Jul-2011Parallel implementation of the ab initio CRYSTAL program: electronic structure calculations for periodic systemsBush, IJ; Tomic, S; Searle, BG; Mallia, G; Bailey, CL, et al