The modularity and synthetic flexibility of metal–organic frameworks (MOFs) have provoked
analogies with enzymes, and even the term MOFzymes has been coined. In this review, we …

Hydrogenase enzymes efficiently process H2 and protons at organometallic FeFe, NiFe, or
Fe active sites. Synthetic modeling of the many H2ase states has provided insight into …

Computational chemistry provides a versatile toolbox for studying mechanistic details of
catalytic reactions and holds promise to deliver practical strategies to enable the rational in …

The reaction takes place at a specialized metal center that dramatically increases the acidity
of H2 and leads to a heterolytic splitting of the molecule which is strongly accelerated by the …

Nitrogen is an essential element contained in many biomolecules necessary to sustain life.
1, 2 This element is abundantly available in Earth's atmosphere in the form of dinitrogen …

In this review, we have portrayed the structure, synthesis and applications of a variety of
biomimetic MOFs from an unprecedented angle. Synthetic MOF analogues of five distinct …

Reduction of oxides and oxoanions of carbon and nitrogen are of great contemporary
importance as they are crucial for a sustainable environment. Substantial research has been …

Abstract The [FeFe]-and [NiFe]-hydrogenases catalyze the formal interconversion between
hydrogen and protons and electrons, possess characteristic non-protein ligands at their …

Two decades ago, theoretical model calculations played a truly minor role in understanding
mechanisms of redox-active metalloenzymes. The methods available to treat transition …

Over the past decade the theoretical description of surface reactions has undergone a
radical development. Advances in density functional theory mean it is now possible to …