In this article, we encompass an analysis of the recent advances in parallel genetic
algorithms (PGAs). We have selected these algorithms because of the deep interest in many …

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 …

Scaling relationships in catalysis impose fundamental limitations on the catalyst maximal
performance; therefore, there is a continuous hunt for ways of circumventing them. We show …

Global optimization with first-principles energy expressions (GOFEE) is an efficient method
for identifying low-energy structures in computationally expensive energy landscapes such …

In order to surmount the poor stability and low utilization efficiency of Pt catalysts, the Pt-Ru
bimetallic nanoparticles/polyaniline/multi-walled carbon nanotube composites (PRPM) were …

Dynamic reconstruction under a physicochemical environment is an intrinsic property of
solid surfaces, in particular when associated with catalysis on nanosized or nanostructured …

In the synthesis of highly crystalline carbon nitride, alkali metal halides are used as high-
temperature solvents and structural guiding agents, but the effect of alkali metal ions on the …

We have developed an algorithm to automatically build the global minimum and other low-
energy minima of nanoclusters. This method is implemented in PyAR (https://github …

Reverse water gas shift (RWGS, CO formation) and formic acid (FA) production are the two
main reaction pathways during the initial hydrogenation stages of CO2 methanation. Here …

H2O driven N2 fixation is known as the best alternative pathway to synthesise NH3 under
ambient conditions. The thermodynamic non-spontaneous reaction can be accomplished by …