Research Interests
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
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.
Recent Presentations
Recent Publications
· "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, submitted to Proceedings of the 21st International Conference on Coffee Science, International Association on Coffee Science, Montpellier, France, Sep 11-15, 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).