Modification of the hydrogenation properties of LaNi5 upon Ni substitution by Rh, Ir, Pt or Au

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Georg Kresse, J. Furthmüller · Computational Materials Science · 1996 · 74.7K citations

Natural Sciences, Chemistry, Materials Science +14

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

John P. Perdew · Physical review. B, Condensed matter · 1986 · 18.7K citations

Natural Sciences, Physics, Condensed Matter Physics +11

Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation

John P. Perdew · Physical review. B, Condensed matter · 1986 · 4.3K citations

Natural Sciences, Chemistry, Physical Chemistry +13

Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements

Georg Kresse, J. Häfner · Journal of Physics Condensed Matter · 1994 · 3.9K citations

Natural Sciences, Physics, Computational Chemistry +11

Hydrogen absorption in LaNi5 and related compounds: Experimental observations and their explanation

Hervé Mal, K.H.J. Buschow, A.R. Miedema · Journal of the Less Common Metals · 1974 · 483 citations

Natural Sciences, Chemistry, Physics +10