Research of W&J Chemistry student, Jessica Johnston '08, advised by Prof. Iuliucci is featured as cover art on the next issue of The Journal of Chemical Physics (Vol.131, Issue 14).  The issue will be available in print after October 14th, but the journal cover can be viewed online today (http://jcp.aip.org/jcp/).  The article, entitled "Intermolecular shielding contributions studied by modeling the 13C chemical-shift tensors of organic single crystals with plane waves," can be viewed online (URL: http://link.aip.org/link/?JCP/131/144503 DOI: 10.1063/1.3225270 Copyright (2009) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics).

The study demonstrated the validity of a computer model to explain experimental data.  The latest state-of-the-art quantum mechanical method (plane waves) was used to predict spectrographic information (chemical-shift tensors) of solid materials.  The plane-wave model proved sensitive enough to reveal the intermolecular effects on the chemical-shift tensors.  This model is the first computer method to achieve this degree of accuracy. 

Jessica completed this research with Prof. Iuliucci during the summer of 2008 after initiating the work as an independent research project in Chemistry in the fall of 2007.  Other W&J Chemistry students participated in this published work.  Class data from the spring 2007 semester of CHM 370: Quantum Mechanics course was incorporated in this study.  Jessica was supported by the National Science Foundation (CHE 0535656).  Addition funds for this project were provided by Presidential Discretionary Funds as well as the Chemistry Department of Washington and Jefferson College.