Insight into the crystal facet-dependent Cr(VI) reduction: A comparative study of pyrite {100} and {111} facets

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

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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

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Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 83.6K citations

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

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Resolving surface chemical states in XPS analysis of first row transition metals, oxides and hydroxides: Cr, Mn, Fe, Co and Ni

Mark C. Biesinger, Brad P. Payne, Andrew P. Grosvenor et al. · Applied Surface Science · 2010 · 10.8K citations

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