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
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.
“Wastewater Treatment for a Coffee Processing Mill in Nicaragua: A Service-Learning Design Project,” Michael D. Marsolek, Patrick Cummings, Joshua T. Alcantara, Michael Wynne, Luis Quintero, Carlos Vallejos, Charles F. Jackels, and Susan C. Jackels. Int. J. Service Learning in Engineering 7(1), pp. 67-92 (2012)
"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.)
"Conntrol of the Coffee Fermentation Process and Quality of Resulting Roasted Coffee: Studies in the Field Laboratory and on Small Farms in Nicaragua During the 2005-06 Harvest." S. Jackels, C. Jackels, C. Vallejos, S. Kleven, R. Rivas, and S. Fraser-Dauphinee. Proceedings of the 21st ASIC (Association Scientifique Internationale du Café) Meeting (Montpelier) 2006, pp. 434 – 442 (2006)
“Characterization of the Coffee Mucilage Fermentation Process Using Chemical Indicators: A Field Study in Nicaragua,” Susan C. Jackels and Charles F. Jackels, J. Food Science 70, C321-5 (2005).
“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).