Issue Date	Title	Author(s)
1-Jun-1997	An ab initio Hartree-Fock study of alpha-MoO3	Cora, F; Patel, A; Harrison, NM; Roetti, C; Catlow, CRA
1-Jan-1997	Ab initio simulation of molecular processes on oxide surfaces	Lindan, PJD; Muscat, J; Bates, S; Harrison, NM; Gillan, M
5-Mar-2001	Analytical Hartree-Fock gradients for periodic systems	Doll, K; Saunders, VR; Harrison, NM
4-Feb-2000	Chlorine adsorption on the Cu(111) surface	Doll, K; Harrison, NM
15-Dec-1998	Comparison of a combined quantum mechanics/interatomic potential function approach with its periodic quantum-mechanical limit: Proton siting and ammonia adsorption in zeolite chabazite	Brandle, M; Sauer, J; Dovesi, R; Harrison, NM
5-Jul-1999	A density functional study of lithium bulk and surfaces	Doll, K; Harrison, NM; Saunders, VR
15-Jun-2002	Density-functional simulations of lithium intercalation in rutile	Koudriachova, MV; Harrison, NM; de Leeuw, SW
16-Feb-1996	Direct evidence of O(p) holes in Li-doped NiO from Hartree-Fock calculations	Mackrodt, WC; Harrison, NM; Saunders, VR; Allan, NL; Towler, MD
12-Feb-2001	Effect of diffusion on lithium intercalation in titanium dioxide	Koudriachova, MV; Harrison, NM; de Leeuw, SW
1-Jan-2003	Effect of the surface model on the theoretical description of the chemisorption of atomic hydrogen on Cu(001)	Dominguez-Ariza, D; Sousa, C; Harrison, NM; Ganduglia-Pirovano, MV; Illas, F
1-Feb-2004	Electronic and magnetic structure of LaMnO3 from hybrid periodic density-functional theory	Munoz, D; Harrison, NM; Illas, F
1-Feb-2007	Electronic structure and magnetic properties of graphitic ribbons	Pisani, L; Chan, JA; Montanari, B; Harrison, NM
1-Apr-2004	Electronic structure of CaCuO2 from the B3LYP hybrid density functional	Feng, XB; Harrison, NM
1-Jun-2001	First principles simulation of surfaces and interfaces	Harrison, NM
1-Jun-2002	First-principles calculations of the phase stability of TiO2	Muscat, J; Swamy, V; Harrison, NM
18-Oct-1996	First-principles molecular dynamics simulation of water dissociation on TiO2(110)	Lindan, PJD; Harrison, NM; Holender, JM; Gillan, MJ
1-Oct-2004	First-principles study of H intercalation in rutile TiO2	Koudriachova, MV; de Leeuw, SW; Harrison, NM
1-Jul-2005	High-pressure phases of FeTiO3 from first principles	Wilson, NC; Russo, SP; Muscat, J; Harrison, NM
1-Sep-2004	Magnetic coupling constants from a hybrid density functional with 35% Hartree-Fock exchange	Feng, XB; Harrison, NM
1-Apr-2007	Magnetic moment and coupling mechanism of iron-doped rutile TiO2 from first principles	Mallia, G; Harrison, NM