Dissociative Chemisorption of O₂ on Al(111): Dynamics on a Correlated Wave-Function-Based Potential Energy Surface

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 · 8.2K citations · Full text

Natural Sciences, Chemistry, Physics +17

Second-order perturbation theory with a complete active space self-consistent field reference function

Kerstin Andersson, Per‐Åke Malmqvist, Björn O. Roos · The Journal of Chemical Physics · 1992 · 3.9K citations

Natural Sciences, Chemistry, Physics +12

Permutation invariant polynomial neural network approach to fitting potential energy surfaces

Bin Jiang, Hua Guo · The Journal of Chemical Physics · 2013 · 554 citations

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Chemically Accurate Simulation of a Prototypical Surface Reaction: H ₂ Dissociation on Cu(111)

E. Pijper, R. A. Olsen, H. F. Busnengo et al. · Science · 2009 · 355 citations

Natural Sciences, Chemistry, Computational Chemistry +16

Reactions at surfaces studied by ab initio dynamics calculations

Axel Groß · Surface Science Reports · 1998 · 353 citations · Full text

Natural Sciences, Chemistry, Physics +12