Answers are grounded in this paper and cite their sources.
Theoretical design of effective catalysts, in conjunction with the identification of guiding design principles and strategies, is a Holy Grail in Chemistry. Although further progress will benefit from additional computational advances, theoretical studies have already enhanced the design of molecular electrocatalysts, photocatalysts, and enzymes.
No takes yet. Share an insight, caveat, or question.
Sharon Hammes‐Schiffer (2017) studied this question.
Synapse has enriched 10 related papers. Consider them for comparative context: