Pure and Applied Chemistry, Journal Year: 2025, Volume and Issue: unknown
Published: April 24, 2025
Abstract Computational methods for predicting product ratios in dynamically controlled reactions with shallow intermediates or bifurcating pathways after an ambimodal transition state are reviewed and benchmarked. The range of includes molecular dynamics simulations, machine learning-based models recent advancements correlational methods, all which rely on quantum mechanical computations. Together, these approaches form a computational toolbox that enhances the efficiency effectiveness exploring reaction selectivity influenced by dynamic effects.
Language: Английский