Clarifying mechanisms and kinetics of programmable catalysis

• DOI: 10.1016/j.isci.2024.109543
• Publication Date: 2024-03-21T00:51:41Z
• Authors: Brandon L. Foley; Neil K. Razdan
• Keywords: Limit cycle; Oscillation (cell signaling); Catalytic cycle

Programmable catalysis-the purposeful oscillation of catalytic potential energy surfaces (PES)-has emerged as a promising method for the acceleration catalyzed reaction rates. However, theoretical study programmable catalysis has been limited by onerous computational demands integrating stiff differential equations that describe periodic cycling between PESs. This work details methods reduce cost finding limit cycle ≳10