July 06 - 18, 2025
IMSA Molecular Modeling of Materials Residential Camp
Illinois Mathematics and Science Academy • 1500 Sullivan Road Aurora, IL 60506 Organized by Illinois Mathematics and Science Academy
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Molecular modeling, or computational chemistry, is a broadly applicable research pursuit without a required association to experiment. Molecular modeling encompasses all theoretical and computational methodologies used to model or mimic the behavior of molecules. Modeling techniques are routinely used in the fields of drug design, computational biology and materials science to investigate the structure, dynamics, surface properties, and thermodynamics of inorganic, biological, and polymeric systems. Molecular modeling is a predictive technique but most predictions are validated by experiment. On the other hand, experimental data is prone to error and misinterpretation. Molecular modeling provides additional, often not experimentally attainable, data to solve scientific problems more completely and can explain unusual experimental results. The combination of both experimental and computational techniques provide an excellent toolkit to probe the atomic structure and behavior of materials, new and known. In short, experiment tells us what the molecules are doing and modelling helps us understand why. In this progra, we will * Become familiar with molecular modeling programs, databases, and online resources. * Understand the factors to consider in creating and validating a structural model of a chemical compound. * Apply Molecular Modeling to predict the physical properties of a chemical compound, e.g., geometric structure, molecular energy, dipole moment, reaction energies, molecular orbital energy differences, etc. * Compare experimental data with calculational data, e.g., the IR spectrum characterizing the molecular structure, the predicted Heat of Formation (H°f) using an Isodesmic reaction, and the predicted Heat of Reaction (ΔHrxn) for a practical chemical reaction. * Prepare scientific publications both oral and written. For more information, or if you have questions, contact IMSA’s Center for Teaching and Learning at studentenrichment@imsa.edu, 630-907-5987.
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