Despite its severe operating conditions, associated energy consumption, and environmental
concerns, the manufacture of nitrogen‐rich fertilizers still relies heavily on producing …

The excessive reliance on fossil fuels has resulted in an energy crisis, environmental
pollution, and health problems, calling for alternative fuels such as biodiesel. Here, we …

Electrocatalysis is a promising technology for clean energy conversion. The prediction of
activation energies is essential for reliably modeling electrocatalytic processes. Currently, a …

Electrocatalytic activities are largely determined by the interplay of adsorbates with
substrates and solvents. Although capturing the interactions of those three components is …

Free energies govern the behavior of soft and liquid matter, and improving their predictions
could have a large impact on the development of drugs, electrolytes, or homogeneous …

Electro-catalysis is expected to be a promising clean alternative for energy conversion, and
the search for effective and stable electro-catalysts is fundamental. Theoretical calculations …

The oxygen reduction reaction (ORR) plays a key role in renewable energy transformation
processes. Unfortunately, it is inherently sluggish, which greatly limits its industrial …

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 …

Modeling adsorption phenomena on surfaces by DFT calculations often involves substantial
errors, resulting in inaccurate predictions of catalytic activities. Such errors partly stem from …