Unraveling the oxygen evolution in layered LiNiO2 with the role of Li/Ni disordering

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

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 120.5K citations

Natural Sciences, Chemistry, Computational Chemistry +15

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

John P. Perdew, J. A. Chevary, S. H. Vosko et al. · Physical review. B, Condensed matter · 1992 · 22K citations

Natural Sciences, Chemistry, Physics +16

A climbing image nudged elastic band method for finding saddle points and minimum energy paths

Graeme Henkelman, Blas P. Uberuaga, Hannes Jónsson · The Journal of Chemical Physics · 2000 · 21.2K citations

Natural Sciences, Chemistry, Physics +17

Building better batteries

Michel Armand, J.-M. Tarascon · Nature · 2008 · 19.3K citations

Van der Waals density functionals applied to solids

Jiří Klimeš, David R. Bowler, Angelos Michaelides · Physical Review B · 2011 · 4.6K citations · Full text

Natural Sciences, Materials Science, Physics +15