Home > Academics > Academic Units > Faculty of Sciences (FoS) > Education > Lisa Roy
Our primary research interest lies in the broad area of catalysis which include reactivity study of metalloenzyme and model complexes, organo-catalysts, and metal-organic-frameworks/covalent-organic-frameworks in order to computationally design novel catalytic systems for sustainable energy and resources. We mainly use combined density functional and wave-function based methods like the multireference and local pair natural orbital coupled cluster techniques and semi-empirical tight binding approaches to deliver a reliable picture of the catalyst active site binding, aggregation, and reaction mechanism. We are mainly focused on three different sub-topics:
(1) Bio-inspired C-H activation or C=C hydroxylation; (2) Small molecule activation by 3d transition metal; (3) Non-covalent interaction assisted catalysis