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Creators/Authors contains: "El! Kraka and Marek Freindorf"

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  1. (, eference Module in Chemistry, Molecular Sciences and Chemical Engineering - Comprehensive Computational Chemistry)
    We introduce two new tools for the analysis of bond forming/breaking processes taking place during catalytic reactions, the Uni!ed Reaction Valley Approach (URVA) and the Local Mode Analysis (LMA), both being based on vibrational spectroscopy. We discuss how URVA and LMA complement currently used computational approaches and provide valuable insights into catalytic processes, supporting current design efforts aiming at more ef!cient and environmentally friendly catalysts. Three examples are presented; Au- catalyzed [3,3]-sigmatropic rearrangement of allyl acetate, Re-catalyzed CO2 cycloaddition to epoxides, and a-ketoamide inhibitors for SARS-CoV-2 main protease. We hope that URVA and LMA will become routinely applied tools in computational catalysis and also enter the classroom. 
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