The department has a computational chemistry and molecular modeling suite housed on 2 Dell PowerEdge linux servers. The software includes Gaussian03, Gaussview4, Accelerys Materials studio 5.0 (thanks to a collaboration with Penn State), a ChemDraw site license, and a Cambridge Crystallographical Database. Some of this software is also available in our Swanson Science Center computer lab. Students have used this software in both Independent Study (CHM 500/501) and Quantum Mechanics (CHM 370).
Results from research involving computational chemistry at W&J have been published in several peer-reviewed journals, including The Journal of Chemical Physics, the Journal of Physical Chemistry A (Papers I and II), Magnetic Resonance Chemistry, and Solid State Nuclear Magnetic Resonance.