Computational and Structural Research Group : [35] Collection home page

Collection's Items (Sorted by Title in Ascending order): 1 to 20 of 35
Issue DateTitleAuthor(s)
1-Jun-1997An ab initio Hartree-Fock study of alpha-MoO3Cora, F; Patel, A; Harrison, NM; Roetti, C; Catlow, CRA
1-Jan-1997Ab initio simulation of molecular processes on oxide surfacesLindan, PJD; Muscat, J; Bates, S; Harrison, NM; Gillan, M
5-Mar-2001Analytical Hartree-Fock gradients for periodic systemsDoll, K; Saunders, VR; Harrison, NM
4-Feb-2000Chlorine adsorption on the Cu(111) surfaceDoll, K; Harrison, NM
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
5-Jul-1999A density functional study of lithium bulk and surfacesDoll, K; Harrison, NM; Saunders, VR
15-Jun-2002Density-functional simulations of lithium intercalation in rutileKoudriachova, MV; Harrison, NM; de Leeuw, SW
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
12-Feb-2001Effect of diffusion on lithium intercalation in titanium dioxideKoudriachova, MV; Harrison, NM; de Leeuw, SW
1-Jan-2003Effect 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-2004Electronic and magnetic structure of LaMnO3 from hybrid periodic density-functional theoryMunoz, D; Harrison, NM; Illas, F
1-Feb-2007Electronic structure and magnetic properties of graphitic ribbonsPisani, L; Chan, JA; Montanari, B; Harrison, NM
1-Apr-2004Electronic structure of CaCuO2 from the B3LYP hybrid density functionalFeng, XB; Harrison, NM
1-Jun-2001First principles simulation of surfaces and interfacesHarrison, NM
1-Jun-2002First-principles calculations of the phase stability of TiO2Muscat, J; Swamy, V; Harrison, NM
18-Oct-1996First-principles molecular dynamics simulation of water dissociation on TiO2(110)Lindan, PJD; Harrison, NM; Holender, JM; Gillan, MJ
1-Oct-2004First-principles study of H intercalation in rutile TiO2Koudriachova, MV; de Leeuw, SW; Harrison, NM
1-Jul-2005High-pressure phases of FeTiO3 from first principlesWilson, NC; Russo, SP; Muscat, J; Harrison, NM
1-Sep-2004Magnetic coupling constants from a hybrid density functional with 35% Hartree-Fock exchangeFeng, XB; Harrison, NM
1-Apr-2007Magnetic moment and coupling mechanism of iron-doped rutile TiO2 from first principlesMallia, G; Harrison, NM
Collection's Items (Sorted by Title in Ascending order): 1 to 20 of 35