Sandia National Laboratories is researching barium titanate (BTO), a ceramic material with many applications in electronics due to its ferroelectric properties. The Clinic team will use density functional theory to perform a computational study on BTO and its interaction with ligands, such as hydrogen, water and tert-butylphosphonic acid. The objectives are to explore the interactions specifically on the titanium dioxide-terminated surface of BTO and to explain their effect on the ferroelectric properties of the material as a whole.