Electronic and structural properties of CaH2: a pseudopotential study

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals

P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 15.5K citations

Natural Sciences, Chemistry, Physics +15

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 13.7K citations

Natural Sciences, Chemistry, Physics +16

Elastic constants and electronic structure of fluorite (CaF₂): an ab initio Hartree-Fock study

M. Catti, Alessandrο Pavese, V. R. Saunders · Journal of Physics Condensed Matter · 1991 · 115 citations

Natural Sciences, Chemistry, Materials Science +17

<i>Ab initio</i>Hartree-Fock calculations of CaO, VO, MnO and NiO

W. C. Mackrodt, N. M. Harrison, V. R. Saunders et al. · Philosophical magazine. A/Philosophical magazine. A. Physics of condensed matter. Structure, defects and mechanical properties · 1993 · 101 citations

Natural Sciences, Materials Science, Physics +17

<i>Ab initio</i>Hartree-Fock study of tetragonal and cubic phases of zirconium dioxide

Roberto Orlando, C. Pisani, C. Roetti et al. · Physical review. B, Condensed matter · 1992 · 96 citations · Full text

Natural Sciences, Chemistry, Physics +17