AUGUR, A flexible and efficient optimization algorithm for identification of optimal adsorption sites

Novel, functional structures at the nanoscale could be crucial for transforming a broad spectrum of economically significant processes into greener and more sustainable solutions. For instance, nanostructured materials hold the potential to significantly enhance the cost-effectiveness of fuel-cell devices [1], enable the creation of highly efficient quantum-dot LEDs [2], and pave the way for generating atom-precise efficient nanocatalysts for studying novel catalytic pathways in electrochemical applications [3, 4]. As performance is highly dependent on specific structural characteristics which often can not easily be resolved in lab experiments, computational chemistry - most often by using Density Functional Theory (DFT) based approaches - can be used to generate in-silico insights. Typical questions range from elucidating which feature of a given nanoparticle might improve catalytic performance to mechanistic explanations for key synthesis procedures, allowing tailored experiments to drive up experimental yields for optimal structures. Commonly, these questions are associated with finding energetically favorable configurations for the potential energy surface (PES) of a system, which is a property relevant to solving a wide range of problems in computational chemistry. The established methodology allows finding "docking" mechanisms between small molecules and large biomolecules, which is relevant for drug development [5]. Additionally, a large area of research revolves around the sensing of harmful gases by novel nanomaterials chosen according to their strength of interactions.