The Kertesz group is interested in computational modeling of unusual intermolecular interactions. These studies involve for example secondary bonds as utilized in the design of molecular actuators, and pancake bonds as applied to new organic materials for electronic transport. Work on structures of organic materials helps understand preferred intermolecular packing arrangements at the atomic level that affect properties at larger length scales. An additional project helps elucidate intermolecular interactions that involve the encapsulation of one molecule by another.

 

http://kerteszlab.georgetown.edu/