Dr. Eva Zurek, Associate Professor in Chemistry, with her
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