Developing improved materials for things such as energy storage and drug discovery is of interest to researchers and society alike. Quantum mechanics (QM) is the basis for molecular and materials scientists who develop these useful, futuristic products. The challenge is that the QM calculations to describe the many properties of molecules and the materials they make up require a lot of computer power. To address this issue, a small team of postdoctoral scholars led by MSU’s Kenneth Merz, and University of California, San Diego’s Andreas Goetz developed software that takes advantage of powerful graphics processing units, or GPUs, for these complex QM calculations of molecules.