Huang Shu

MIT's Kulik Lab has designed better ways of discovering and designing novel, environmentally benign, and energy-efficient materials for energy applications in a vast chemical space where molecular combinations that offer remarkable optical, conductive, magnetic, and heat transfer properties await discovery.

MIT researchers developed a way to quickly calculate the transition state structure of a chemical reaction, using machine-learning models.

Materials known as metal-organic frameworks (MOFs) have a rigid, cage-like structure that lends itself to a variety of applications, from gas storage to drug delivery. By changing the building blocks that go into the materials, or the way they are arranged, researchers can design MOFs suited to different uses.

During a chemical reaction, molecules gain energy until they reach what's known as the transition state—a point of no return from which the reaction must proceed. This state is so fleeting that it's nearly impossible to observe it experimentally.