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January 1, 2017Physical Chemistry Chemical PhysicsOpen Access

H 2 binding to the active site of [NiFe] hydrogenase studied by multiconfigurational and coupled-cluster methods

Geng Dong Quan Manh Phung Simon D. Hallaert Kristine Pierloot Ulf Ryde

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Abstract

CCSD(T) and DMRG-CASPT2 calculations show that H 2 prefers to bind to Ni rather than to Fe in [NiFe] hydrogenase.

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Cite This Study

Dong et al. (2017) studied this question.

synapsesocial.com/papers/6a9f800f303f235a3815dced https://doi.org/10.1039/c7cp01331k

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