Infrared spectra of surface nitrates: Revision of the current opinions based on the case study of ceria

Projector augmented-wave method

Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations

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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

<i>Ab initio</i>molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1994 · 22.7K citations

Natural Sciences, Materials Science, Physics +17

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

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Natural Sciences, Chemistry, Physics +16

Catalytic Properties of Ceria and CeO₂-Containing Materials

Alessandro Trovarelli · Catalysis Reviews · 1996 · 3.4K citations

Natural Sciences, Chemical Engineering, Materials Science +17