Theoretical study on the effect of an O vacancy on the hydrogen storage properties of the LaFeO3 (010) surface

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

Natural Sciences, Chemistry, Physics +16

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

David Vanderbilt · Physical review. B, Condensed matter · 1990 · 22.9K citations

Natural Sciences, Physics, Computational Chemistry +13

First-principles simulation: ideas, illustrations and the CASTEP code

Matthew Segall, Philip J. D. Lindan, Matt Probert et al. · Journal of Physics Condensed Matter · 2002 · 11.8K citations · Full text

Natural Sciences, Computer Science, Physics +11

Experimental and Theoretical Studies on the Reaction of H₂with NiO:  Role of O Vacancies and Mechanism for Oxide Reduction

José A. Rodríguez, Jonathan C. Hanson, Anatoly I. Frenkel et al. · Journal of the American Chemical Society · 2001 · 373 citations

Natural Sciences, Chemistry, Materials Science +17

First-principles study of the adsorption of atomic H on Ni (111), (100) and (110)

Georg Kresse, J. Häfner · Surface Science · 2000 · 351 citations

Natural Sciences, Materials Science, Physics +14