most citedExploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory

19 citations · 19 across the 1 of their papers we have counts for

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1 paper

physics.chem-ph2017★ 19 cited

Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory

Geng Dong, Ulf Ryde, Hans Jørgen Aa. Jensen +1

The combination of density functional theory (DFT) with a multiconfigurational wave function is an efficient way to include dynamical correlation in calculations with multiconfigur…