Autonomous computations that rely on automated reaction network elucidation algorithms
may pave the way to make computational catalysis on a par with experimental research in …

The adsorption energies of molecular adsorbates on catalyst surfaces are key descriptors in
computational catalysis research. For the relatively large reaction intermediates frequently …

Autonomous reaction network exploration algorithms offer a systematic approach to explore
mechanisms of complex chemical processes. However, the resulting reaction networks are …

Reactions at the water/solid interface are central to the development of sustainable
processes, from biomass upgrading to photo-and electrocatalysis. To gain atomistic insight …

Amorphous MoS3 (a-MoS3) is an appealing low-cost catalyst for the hydrogen evolution
reaction (HER), which is a promising process for electrocatalytic hydrogen generation. In this …

We present a detailed mechanistic study of HER at the sulfur vacancy VS of 2H–MoS 2. We
evaluate the Volmer, Tafel, and Heyrovsky transition states for the different possible reaction …

Autonomous atomistic computations are excellent tools to accelerate the development of
heterogeneous (electro-) catalysts. In this perspective, we critically review the achieved …

This paper introduces WhereWulff, a semiautonomous workflow for modeling the reactivity of
catalyst surfaces. The workflow begins with a bulk optimization task that takes an initial bulk …

The electrocatalytic oxidation (ECO) of glucose on gold requires alkaline conditions and
relatively high potentials (> 0.3 VRHE). Although the adsorption of hydroxide ions (OHads) is …

Solvent effects are notoriously difficult to describe for metallic nanoparticles (NPs). Here, we
introduce GAL21 which is the first pairwise additive force field that is specifically designed to …