The mechanism of the enzymatic hydrogen bond forming/breaking (2H++ 2e⇆ H2) and the
plausible charge and spin states of the catalytic diiron subcluster [FeFe] H of the H cluster in …

We have carried out extensive density functional theory (DFT) calculations for possible
redox states of the active center in Fe-only hydrogenases. The active center is modeled by …

Providing an abundant, clean, and secure renewable energy source is one of the key
technological challenges facing mankind. Resurgence in the chemistry and biochemistry of …

The active site of [NiFe] hydrogenases contains a strictly conserved arginine that suspends a
guanidine nitrogen atom< 4.5 Å above the nickel and iron atoms. The guanidine headgroup …

Hydrogenases are microbial enzymes which catalyze uptake and production of H2.
Hydrogenases are classified into 10 classes based on the electron carrier specificity, or into …

The intermediacy of a reduced nickel–iron hydride in hydrogen evolution catalyzed by Ni–Fe
complexes was verified experimentally and computationally. In addition to catalyzing …

Abstract [NiFe] hydrogenases catalyze the reversible heterolytic cleavage of molecular
hydrogen. Several oxidized, inactive states of these enzymes are known that are …

When di (thiomethyl) amine (DTMA) is used as the bridging ligand in a diiron model for the
active site of the Fe-only hydrogenase, density functional calculations show that the …

Hydrogenase proteins catalyze the reversible conversion of molecular hydrogen to protons
and electrons. The most abundant hydrogenases contain a [NiFe] active site; these proteins …

This article sets out to review the chemistry relating to the synthesis of structural and
functional analogues of the three classes of hydrogenases. This chemistry has grown …