In situ treatment by high-temperature water vapor as a novel health-care approach for commercial SCR catalyst

Generalized Gradient Approximation Made Simple

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

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

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From molecules to solids with the DMol3 approach

B. Delley · The Journal of Chemical Physics · 2000 · 10.9K citations · Full text

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An all-electron numerical method for solving the local density functional for polyatomic molecules

B. Delley · The Journal of Chemical Physics · 1990 · 10.5K citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +15

A generalized synchronous transit method for transition state location

Niranjan Govind, Max Petersen, George Fitzgerald et al. · Computational Materials Science · 2003 · 1.3K citations

Engineering, Systems Engineering, Dynamical Systems +4