Nowadays, many chemical investigations are supported by routine calculations of molecular
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …

Electrocatalysis for the oxygen evolution reactions (OER) has attracted much attention due
to its important role in water splitting and rechargeable metal-air batteries. Therefore …

Oxygen reduction and evolution reactions constitute the core process of many vital energy
storage or conversion techniques. However, the kinetic sluggishness of the oxygen redox …

On the way toward a sustainable energy economy, electrode materials that do not contain
scarce noble metals need to be developed. Operating at low computational costs, material …

The rational design of high-performance catalysts is hindered by the lack of knowledge of
the structures of active sites and the reaction pathways under reaction conditions, which can …

Hybrid discrete‐continuum approaches for solvation have been widely applied for diverse
problems in chemistry suck as pKa calculation in aqueous and nonaqueous solvents …

The oxygen evolution reaction (OER) limits the performance of proton‐exchange membrane
electrolyzers since substantial overpotentials of several hundred millivolts are required for …

In homogeneous catalysis solvent is an inherent part of the catalytic system. As such, it must
be considered in the computational modeling. The most common approach to include …

We have performed a large‐scale evaluation of current computational methods, including
conventional small‐molecule force fields; semiempirical, density functional, ab initio …

Chemical clusters are relevant to many applications in catalysis, separations, materials, and
energy sciences. Experimentally, the structure of clusters is difficult to determine, but it is …