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The first study focused on identifying suitable reactants for reversible cycloaddition reactions, using density functional theory (DFT) at the M06-2x/6-31G(d) level of theory. The goal was to screen potential reversible crosslinkers for use in covalent adaptable networks (CANs), thereby enabling chemical recyclability. The second study examined the terminal alkyne polymerization of carbon dioxide, focusing on free-energy barriers to elucidate the mechanism and rationalize experimental observations. DFT calculations were done with the B3LYP/Def2SVP level of theory. The final study explored new monomers for ring-opening metathesis polymerization (ROMP), supported by experimental details. DFT calculations were performed using the M06-L/SDD/6-31G(d) level of theory to gain insight into experimental product observations. 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