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Enabling Direct H2O2 Production in Acidic Media through Rational Design of Transition Metal Single Atom Catalyst

Jiajian Gao, Hong Bin Yang, Xiang Huang, Sung‐Fu Hung, Weizheng Cai, Chunmiao Jia, Shu Miao, Hao Chen, Xiaofeng Yang, Yanqiang Huang,

Chem · 2020 · 722 citations · 50 references

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50

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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From ultrasoft pseudopotentials to the projector augmented-wave method

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

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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

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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 · 12.7K citations

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