Remember constructing ball-and-stick models of molecules in your high school or college chemistry classes? Well, that might soon be a thing of the past for Pitt students looking to get a three-dimensional understanding of molecular structures.
PQI faculty Geoffrey Hutchison and Daniel Lambrecht recently received a 2014 Camille and Henry Dreyfus Special Grant Program in the Chemical Sciences award for their project, "Creating an Open Quantum Chemistry Repository." This effort aims to create an open mobile-ready, web-based database of accurate, quantum calculations of molecules. The "Pitt Quantum Repository" will consist at first of 50,000 to 100,000 molecules and quantum chemical data. The database will grow over time to include more molecules and more computed properties.