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Browsing by Faculty / Department Electronic Structure of Materials

Full Text	Issue Date	Title	Author(s)
	2004	Lattice vibrations and thermal properties of carbon nitride with defect ZnS structure from first-principles calculations	Fang, C.M.; Wijs, G.A. de
	2004	Defects in half-metals and finite temperature	Attema, J.J.; Fang, C.M.; Chioncel, L.; Wijs, G.A. de; Lichtenstein, A.I., et al
	2004	Low work function of the (1000) Ca2N surface	Uijttewaal, M.A.; Wijs, G.A. de; Groot, R.A. de
	2005	Anionogenic ferromagnets	Attema, J.J.; Wijs, G.A. de; Blake, G.R.; Groot, R.A. de
	2005	Quantum mechanics calculations on the diastereomeric salts of cyclic phosphoric acids with ephedrine	Schaftenaar, G.; Wijs, G.A. de; Sanchez-Portal, D.; Vlieg, E.
	2005	The role of the hydrogen bonding network for the shear modulus of PIPD	Hageman, J.C.L.; Wijs, G.A. de; Groot, R.A. de; Klop, E.A.
	2005	Geometry of {001} surfaces of spinel (MgAl2O4): First-principles simulations and experimental measurements	Laag, N.J. van der; Fang, C.M.; With, G. de; Wijs, G.A. de; Brongersma, H.H.
	2005	Tunable spin transport in CrAs: Role of correlation effects	Chioncel, L.; Katsnelson, M.I.; Wijs, G.A. de; Groot, R.A. de; Lichtenstein, A.I.
	2005	Ab initio study of Mg(AlH4)(2)	Setten, M.J. van; Wijs, G.A. de; Popa, V.A.; Brocks, G.
	2005	Interrelation of work function and surface stability: The case of BaAl4	Uijttewaal, M.A.; Wijs, G.A. de; Groot, R.A. de; Coehoorn, R.; Elsbergen, V. van, et al
	2006	Local structure and chemical bonding of protonated LixMn2O4 spinels from first principles	Fang, C.M.; Wijs, G.A. de
	2006	Ab initio and work function and surface energy anisotropy of LaB6	Uijttewaal, M.A.; Wijs, G.A. de; Groot, R.A. de
	2006	The continuing drama of the half-metal/semiconductor interface	Attema, J.J.; Wijs, G.A. de; Groot, R.A. de
	2006	Generalised coexistence of a low work function and a stable surface: CaAl4 and BaAuIn3	Uijttewaal, M.A.; Wijs, G.A. de; Groot, R.A. de
	2007	Determining the structure of silica-supported monomeric vanadium oxide catalysts based on synthesis method and spectral data from theoretical calculations	Lingen, J.N.J. van; Gijzeman, O.L.J.; Havenith, R.W.A.; Lenthe, J.H. van
	2007	Accumulation of calycosin and its 7-O-beta-D-glucoside and related gene expression in seedlings of Astragalus membranaceus Bge. var. mongholicus (Bge.) Hsiao induced by low temperature stress	Pan, H.Y.; Fang, C.M.; Zhou, T.S.; Wang, Q.Z.; Chen, J.K.
	2007	Structural and electronic properties of the fullerene isomers of Si-38: A systematic theoretical study	Fthenakis, Z.G.; Havenith, R.W.A.; Menon, M.; Fowler, P.W.
	2007	Ipsocentric ring currents in density functional theory	Havenith, R.W.A.; Fowler, P.W.
	2007	Ab initio study of the effects of transition metal doping of Mg2NiH4	Setten, M.J. van; Wijs, G.A. de; Brocks, G.
	2007	Lattice and local-mode vibrations in anhydrous and protonized LiMn2O4 spinels from first-principles theory	Fang, C.M.; Wijs, G.A. de; Loong, C.K.; With, G. de