The CMI Researchers in quantum, atomistic and molecular modeling area are breaking new ground in development and application of methods for predicting the structure, properties and behavior of new and existing materials.
In doing so, they are steadily improving the potential of creating materials by design. Starting from the basic laws of quantum mechanics, they predict the electronic structure and interactions of atoms and molecules. These interactions are then incorporated into molecular simulations that model the behavior of hundreds to billions of atoms and extract information that can be used in practical nanoscale to macroscale models of materials and devices.
In many cases, they are predicting the existence and properties of molecules and materials that have never previously been synthesized.