Unusual adsorption behavior of hydrogen molecules on Zr–doped perfect and oxygen–vacancy defective rutile TiO2(110) surfaces: Periodic DFT study

Density-functional thermochemistry. III. The role of exact exchange

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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

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Natural Sciences, Chemistry, Physics +17

Bulk properties and electronic structure of SrTiO3, BaTiO3, PbTiO3 perovskites: an ab initio HF/DFT study

Sergei Piskunov, E. Heifets, R. I. Eglitis et al. · Computational Materials Science · 2003 · 818 citations

Natural Sciences, Materials Science, Physics +16

Crystal field effects on the topological properties of the electron density in molecular crystals: The case of urea

Carlo Gatti, V. R. Saunders, C. Roetti · The Journal of Chemical Physics · 1994 · 782 citations

Natural Sciences, Chemistry, Physics +17

A universal equation of state for solids

Pascal Vinet, John Ferrante, John R. Smith et al. · Journal of Physics C Solid State Physics · 1986 · 752 citations

Natural Sciences, Materials Science, Physics +9