The importance of heterogeneous catalysis in modern life is evidenced by the fact that
numerous products and technologies routinely used nowadays involve catalysts in their …

Kinetic Monte Carlo (KMC) simulations in combination with first-principles (1p)-based
calculations are rapidly becoming the gold-standard computational framework for bridging …

Forming the basis for the production of virtually all every-day products, catalysis has always
been the driving force for chemical industries. In the 21st century, the concomitant …

The interaction between metal particles and the support in heterogeneous catalysis has
been the subject of a large number of studies. While strong metal–support interactions can …

Theoretical simulations of systems that represent heterogeneous catalysts constitute one of
the main tools in the research for new catalytic materials. Theory plays a role in the three …

The application of molecular modeling in heterogeneous catalysis research as a
complement to experimental studies has grown rapidly in recent years. This review …

The unprecedented ability of computations to probe atomic-level details of catalytic systems
holds immense promise for the fundamentals-based bottom-up design of novel …

Over the past two decades, the necessity for predictive models of chemical kinetics on
catalytic surfaces has motivated the development of ab initio kinetic Monte Carlo (KMC) …

A wide variety of techniques are usually employed in investigations of heterogeneous
catalysis. These investigations typically involve one or more of the following experimental …

Scaling relationships are theoretical constructs that relate the binding energies of a wide
variety of catalytic intermediates across a range of catalyst surfaces. Such relationships are …