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 …

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 …

Density functional theory (DFT) was employed to investigate the behavior of a series of
catalysts used in the hydrogen evolution reaction (HER, 2H++ 2e-→ H2). The kinetics of the …

Many microorganisms, such as methanogenic, acetogenic, nitrogen-fixing, photosynthetic,
or sulfate-reducing bacteria, metabolize hydrogen.[1, 2a] Hydrogen activation is mediated by …

Fe-only hydrogenases, as well as their NiFe counterparts, display unusual intrinsic high-
frequency IR bands that have been assigned to CO and CN-ligation to iron in their active …

▪ Abstract This review discusses methods for the incorporation of quantum mechanical
effects into enzyme kinetics simulations in which the enzyme is an explicit part of the model …

This Perspective provides an overview of state-of-the-art ab initio quantum chemical
methodology and applications. The methods that are discussed include coupled cluster …

The environment plays a key role in the determination of the properties and reactivity of
substances in condensed phases. The complexity of chemical phenomena in solution has …

▪ Abstract We describe large scale ab initio quantum chemical and mixed quantum
mechanics/molecular mechanics (QM/MM) methods for studying enzymatic reactions. First …

Fossil fuels like coal, oil, and natural gases are not renewable on a human time scale and
when combusted they pollute the earth's atmosphere with carbon dioxide. The latter is …