With the development of strong foundations in physics and mathematics, catalysis has left the domain of experiments, to be augmented by the insights of theory and computation. Development of new catalysts and catalytic processes through experimental observations have led to the evolution of new theoretical frameworks. Likewise, development of intuitive topological frameworks, geometrical considerations, and simple principles of elegant density functionals have explained arcane catalytic architecture, phase phenomena, stability, and reactivities in catalysis. The story of catalysis and chemistry is thus the unveiling of a meandering theoretical conceptualization nourishing empiricists’ beakers and industrial processes, in a laboratory, plant, or in silico. Such unveiling requires a focused dialog across efforts that are experimental and theoretical. This Research Topic is an effort to facilitate such a dialogue between catalysis and computational chemistry.

This Research Topic aims to become the point of reference for novel insights on computational catalysis. We would urge every contribution to start with a general introduction, rendering the work accessible to all practitioners of chemistry and catalysis beyond the premise of the author’s specialist knowledge in order to encourage dialogue and exchange. This Research Topic is a celebration of dialogue between early-career researchers, such as post-doctoral fellows and assistant professors, as they will be the ones continuing this academic discussion into the future, and established researchers; as well as between experiment and theory, to celebrate the work and 65th birthday of the pioneering researcher Prof. Sourav Pal.

The field of catalysis and computational chemistry has been enriched by Prof. Pal’s truly outstanding contribution to pristine and doped metal clusters in various oxidative catalytic processes, C-X activation and small molecule activation, including N₂ activation chemistry. Prof. Pal’s contribution in quantum chemistry resonates in text books, especially in the field of coupled cluster-based methods, in the development of the response properties to multi-reference coupled cluster (MRCC) theory. His development of a non-iterative approximation to coupled-perturbed Kohn-Sham density functional theoretic equations for the calculation of non-linear properties has been implemented in the developers' version of deMon code, making him a household name to computational chemists and catalysis experts alike.

We welcome submissions of Original Research and Review manuscripts on the use and/or development of novel computational (supported by other analytical/practical) techniques to understand catalytic mechanisms, selectivity, and phase behavior. Specific themes may include, but are not limited to:

   • Studies related to the development of methodologies in theoretical chemistry and analytical models to predict and explain phenomenology in catalysis
   • Development of new concepts in ab initio theory and density functionals (both classical and quantum), theoretical concepts (quantum and classical), analytical and simulation studies yielding insights on phase behavior, novel catalytic properties, and catalytic phenomena
   • Studies reporting new catalytic phenomena and studies of kinetics in homogeneous and heterogeneous, photo- and electro-catalysis complemented by theoretical insights are particularly welcome as a venue for future dialogue between experiments and theory

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