Sustainable energy generation calls for a shift away from centralized, high-temperature,
energy-intensive processes to decentralized, low-temperature conversions that can be …

Conspectus For the past two decades, linear free energy scaling relationships and volcano
plots have seen frequent use as computational tools that aid in understanding and …

With the growth of computational resources, the scope of electronic structure simulations has
increased greatly. Artificial intelligence and robust data analysis hold the promise to …

Volcano plots and activity maps are powerful tools for studying homogeneous catalysis.
Once constructed, they can be used to estimate and predict the performance of a catalyst …

The increasing urgency to make chemical processes more environmentally friendly while
continuing to derive the chemicals required for modern society from renewable resources …

Although computational contributions to the understanding of organometallic homogeneous
catalysts have become fairly routine, a step‐change in the application of computational …

Scaling relations are widely used to study surface reactions. However, the exploration of its
utility in homogeneous catalysis is currently far less reported. In this work, we have …

Given the computational resources available today, data-driven approaches can propel the
next leap forward in catalyst design. Using a data-driven inspired workflow consisting of data …

With the advent of high-throughput methods for both computation and experimentation, data-
rich approaches to discovering and understanding chemical reactions are becoming ever …

We present a generally applicable computational framework for the efficient and accurate
characterization of molecular structural patterns and acid properties in an explicit solvent …