CO2 methanation on Ru-doped ceria

Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

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<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 · 22K citations

Engineering, Computational Chemistry, Chemistry +17

Electron-energy-loss spectra and the structural stability of nickel oxide:  An LSDA+U study

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Metal Ions, Engineering, Structural Stability +20

<i>Ab initio</i>molecular dynamics for open-shell transition metals

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Quantum Liquid, Engineering, Computational Chemistry +18

First-principles calculations for defects and impurities: Applications to III-nitrides

Chris G. Van de Walle, Jörg Neugebauer · Journal of Applied Physics · 2004 · 3.1K citations

Wide-bandgap Semiconductor, First-principles Calculations, Point Defects +17