Organic Seminar - Prof. Steven Lopez - "Photodynamics simulations explain photochemical reactivity and selectivities towards strained molecules."
Organic Seminar presented by Professor Steven Lopez of Northeastern University on 10/7/2021 at 12:30 PM. The seminar is titled: "Photodynamics simulations explain photochemical reactivity and selectivities towards strained molecules." This event will take place in room W128 of the Chemistry Building.
Abstract: Photochemical reactions are increasingly important for the construction of value-added, strained organic architectures. Direct excitation and photoredox reactions typically require mild conditions and permit access highly strained molecules and new synthetic methodologies. The a priori design of photochemical reactions is challenging because degenerate excited states often result in competing reaction mechanisms to undesired products. Further, a lack of experimental techniques that provide atomistic structural information on ultrafast timescales (10–15 – 10–12 s) limits general ‘chemical intuition’ about these processes. Computations, however, provide a path forward. I will discuss how my group has leveraged state-of-the-art quantum mechanical calculations, non-adiabatic molecular dynamics, and machine learning (ML) techniques to understand the reactivities and selectivities of a photochemical cascade reaction towards the first stable polyacetylene, fluoropolyacetylene. I will introduce our new open-access machine learning tool, Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics (PyRAI2MD), which enables 1,000-fold longer simulations than are currently possible with multiconfigurational NAMD simulations. PyRAI2MD has enabled nanosecond ML-NAMD simulations on stereoselective electrocyclic reactions with record degrees of freedom and molecular complexities.
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