With computers gaining more powerful processors, computational modeling can be introduced gradually to secondary students allowing them to visualize complex topics and gather data in the different scientific fields. In this study, students from four rural high schools used computational tools to investigate attributes of the ingredients that might cause fluorescence in energy drinks. In the activity, students used the computational tools of WebMO to model several ingredients in energy drinks and gather data on them, such as molecular geometry and ultraviolet-visible absorption spectra (UV-Vis spectra). Using the data they collected, students analyzed and compared their ingredient molecules and then compared them to molecules that are known to fluoresce to determine any patterns. After students participated in this activity, data from testing suggest they were more aware of fluorescence, but not more aware of how to read an UV-Vis spectrum.