Recent activity has involved collaboration in an international project to conduct service-based chemistry research for improvement of coffee quality with Nicaraguan small-holder coffee farmers. This project has involved field work on farms in Nicaragua and laboratory studies in both Seattle and Managua. This project is being accomplished through partnership with students, faculty, and staff of Seattle University (SU), the University of Central America Managua, and Catholic Relief Services/Nicaragua (CRS/NI).
Prior to the initiation of the coffee chemistry research, work in my laboratory had primarily focused on application of computational science methods to chemical and physical problems involving the ground and excited state properties of small molecules, especially those that are of importance in Earth's atmosphere. Recent ab initio quantum chemical studies have focused on the overtone vibrational spectrum of ethanol and the photolysis of Cl2O2. The studies have employed large-scale CASSCF, configuration interaction, and perturbation theory calculations.
"Coffee for Justice: Chemistry and Engineering in Service to the Jesuit Mission with Small-holder Coffee Farmers of Nicaragua,” Susan C. Jackels, Charles F. Jackels, Carlos Vallejos, and Michael Marsolek. (Book chapter revised in accord with referee comments and accepted for publication in “Justice in Higher Education, Transforming the World and Being Transformed,” to be published by Fordham University Press, 2010.)
· “Experimental and ab initio investigation of the O-H overtone vibration in ethanol.”, Jason D. Weibel, Charles F. Jackels, and Robert L. Swofford, J. Chem. Phys. 117, 4245 (2002)
· "POLYRATE: A Computer Program for the Calculation of Chemical Reaction Rates for Polyatomics (version 7.3.1)", Rozeanne Steckler, Yao-Yaun Chuang, Patton L. Fast, Elena L. Coitino, Jose C. Corchado, Wei-Ping Hu, Yi-Ping Liu, Gillian C. Lynch, Kiet A. Ngyuen, Charles F. Jackels, Michael Zhen Gu, Ivan Rossi, Steven Clayton, Vasilios S. Melissas, Bruce C. Garrett, Alan D. Isaacson, and Donald G. Truhlar, Quantum Chemistry Program Exchange Bulletin, 17, 34-36 (1997).