(683a) Efficient Discovery of Novel Molecules: How to Uncover Gems in the Haystack

A fundamental challenge in molecular science and engineering is uncovering target molecular structures with optimal properties. This inverse design question underlies almost all of chemistry and chemical engineering -- how to find the molecules for new antibiotics and pharmaceuticals, to molecular catalysts and materials design for energy conversion and storage, such as photovoltaics, piezoelectrics, spintronics, and many others. Computational discovery, particularly the use of quantum chemical methods and density functional approximations have expanded the accuracy of property predictions. We will outline the use of open source chemistry software developed in our group, including Avogadro - an intuitive molecular editor, Open Babel - a cheminformatics toolkit, and Lamark - an evolutionary algorithm for rapidly finding target molecules with optimal properties. Particular focus will be on organic photovoltaics, molecular piezoelectrics, and dielectrics, with discussion of integrating multiple programs into scalable workflows, and rapid data analysis and visualization.