A model study for the breaking of N2 from CNx within DFT

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 for liquid metals

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 44.9K citations

Natural Sciences, Chemistry, Physics +17

A simple measure of electron localization in atomic and molecular systems

Axel D. Becke, Kenneth E. Edgecombe · The Journal of Chemical Physics · 1990 · 7K citations

Natural Sciences, Chemistry, Physics +17

Finite strain isotherm and velocities for single‐crystal and polycrystalline NaCl at high pressures and 300°K

Francis Birch · Journal of Geophysical Research Atmospheres · 1978 · 2.7K citations

Natural Sciences, Materials Science, Physics +17

Prediction of New Low Compressibility Solids

Amy Liu, Marvin L. Cohen · Science · 1989 · 2.7K citations

Natural Sciences, Materials Engineering, Materials Science +15