The ability to run fast simulations of physical and chemical properties of materials on a standard laptop computer, can open up new avenues of exploration. The student can now quickly explore and test new ideas for feasibility before designing new experiments, and even run some experiments on the computer itself.
This talk will illustrate the use of some fast computational tools for property prediction (based on quantum chemistry, statistical thermodynamics, and QSAR, etc.) that can offer new insights and novel information for the student. Released from the constraints of their limited experience and the available chemicals and hardware, these new tools enable the students to more fully explore their own creativity, test out their own ideas, and gain valuable new insights.