Computational Catalysis for Organic Synthesis

The special issue on Computational Catalysis, guest-edited by Dean Tantillo, includes Accounts from leading practitioners of computational and theoretical chemistry from around the world. These Accounts focus on computational explorations of mechanisms and selectivity for organic reactions catalyzed by organometallic and organic catalysts, with an emphasis on meaningful predictions of reactivity to guide future experiments.

Cover Art: Stylized images of computed transition state structures for catalyzed reactions behind a “network diagram” where the relative positions of the nodes correspond to home institutions of authors contributing to the special issue. Figures in background reproduced from the following sources: