Dr Lijuan Yu

Postdoctoral Fellow

Lijuan joined the Coote group in Dec 2017. She is currently a Postdoctoral fellow. Her research interests include investigating reactions mechanism through quantum mechanical calculations, e.g. ab initio, density functional theory (DFT), composite methods, quantum mechanics/molecular mechanics (QM/MM) simulations. ect.. Now she is working on the effects of external electric field on the barrier heights of SN1 and SN2 reactions, catalytic metal-organic frameworks (MOFs), QM/MM MD simulations for enzymatic systems.