Organic photovoltaics (OPVs) are an increasingly efficient type of sustainable solar cell. We aim to understand the solid state packing of contorted π- conjugated materials and how their unique shape facilitates charge separation and improves efficiencies in OPVs.
Photodynamic therapy (PDT)
We are using quantum mechanical calculations and machine learning to predict the structure and properties of synthesizable, locos targets, capable of absorbing visible or near-IR (NIR) light. this project is highly collaborative with researchers at NEU and across the world.
Organic photoredox catalysis
Organic photoredox chemistry relies on organic chromophores to absorb visible light and access excited electronic states. We are using density functional theory (DFT) and wavefunction (WF) methods to characterize these excited states, which provided access to novel chemical transformations (e.g., C-H activation reactions) without requiring transition metal catalysts.