Extraordinary acidic oxygen evolution on new phase 3R-iridium oxide

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 203.9K citations · Full text

Numerical Analysis, Engineering, Machine Learning +19

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 · 116.1K citations

Numerical Analysis, Engineering, Computational Chemistry +17

Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode

Jens K. Nørskov, Jan Rossmeisl, Á. Logadóttir et al. · The Journal of Physical Chemistry B · 2004 · 12.1K citations

Oxygen Reduction Reaction, Chemical Engineering, Noble Metals +15

First-principles simulation: ideas, illustrations and the CASTEP code

Matthew Segall, Philip J. D. Lindan, Matt Probert et al. · Journal of Physics Condensed Matter · 2002 · 11.6K citations · Full text

Engineering, Material Simulation, Simulation +22

Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals

Bjørk Hammer, L. B. Hansen, Jens K. Nørskov · Physical review. B, Condensed matter · 1999 · 8K citations · Full text

Materials Science, Molecular Adsorption, Chemical Engineering +15