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Results 1-9 of 9
Publication DateTitleAuthor(s)
18-Oct-1996First-principles molecular dynamics simulation of water dissociation on TiO2(110)Lindan, PJD; Harrison, NM; Holender, JM; Gillan, MJ
1-Jan-1997Ab initio simulation of molecular processes on oxide surfacesLindan, PJD; Muscat, J; Bates, S; Harrison, NM; Gillan, M
5-Jul-1999A density functional study of lithium bulk and surfacesDoll, K; Harrison, NM; Saunders, VR
16-Feb-1996Direct evidence of O(p) holes in Li-doped NiO from Hartree-Fock calculationsMackrodt, WC; Harrison, NM; Saunders, VR; Allan, NL; Towler, MD
15-Dec-1998Comparison of a combined quantum mechanics/interatomic potential function approach with its periodic quantum-mechanical limit: Proton siting and ammonia adsorption in zeolite chabaziteBrandle, M; Sauer, J; Dovesi, R; Harrison, NM
1-Jun-1997An ab initio Hartree-Fock study of alpha-MoO3Cora, F; Patel, A; Harrison, NM; Roetti, C; Catlow, CRA
15-Apr-1993A STUDY OF THE ENERGETICS OF THE CL2/MGO(001) INTERFACE USING CORRELATION CORRECTED PERIODIC HARTREE-FOCK THEORYMCCARTHY, MI; HESS, AC; HARRISON, NM; SAUNDERS, VR
15-Jul-1994WATER CHEMISTRY ON SURFACE DEFECT SITES - CHEMIDISSOCIATION VERSUS PHYSISORPTION ON MGO(001)SCAMEHORN, CA; HARRISON, NM; MCCARTHY, MI
15-Jan-1998Transition metal materials: a first principles approach to the electronic structure of the insulating phaseHarrison, NM; Saunders, VR; Dovesi, R; Mackrodt, WC
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