November 7, 2014 - 6:40am
Prof. Geoffrey Hutchison and Daniel Lambrecht received one of the 2014 Camille and Henry Dreyfus Special Grant Program in the Chemical Sciences awards for their effort on "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 50-100,000 molecules and quantum chemical data. The database will grow over time to more molecules and more computed properties. Almost all areas of chemistry rely on the 3D nature of molecules, including stereochemistry, chirality, and molecular symmetry. Consequently, understanding and developing intuition of molecular geometry, distances, and dynamics is critical for students. Yet topics such as chirality or basic shapes and VSEPR can be difficult, due to the 2D depictions used in textbooks or PowerPoint slides and handouts. At the same time, students are immersed in digital media with interactive 3D worlds of computer games and mobile devices. There are high expectations of ubiquitous online resources. While many online chemistry databases offer 3D molecular shapes, few are interactive, comprehensive, well curated and maintained, user-friendly or mobile-ready. The PQR will allow copying "QR" barcodes into handouts, or presentation slides. Rather than seeing a flat image, students will then be able to easily scan a code during lecture to take them to an interactive 3D visualization on their phone or tablet.Highlight on the Pitt website.