Modulating the dynamics of Brønsted acid sites on PtWOx inverse catalyst

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

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

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Engineering, Mechanical Engineering, Computational Chemistry +22

"Special points for Brillouin-zone integrations"—a reply

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Integral Geometry, Geometric Modeling, Discrete Geometry +14

X-ray absorption near-edge structure calculations beyond the muffin-tin approximation

Yves Joly · Physical review. B, Condensed matter · 2001 · 893 citations

X-ray Crystallography, X-ray Spectroscopy, Engineering +16