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Molecular Simulation for Experimentalists

Education Achievements

Molecular Simulation for Experimentalists

Experimentalists increasingly embrace the advantages of coupling molecular-scale modeling to their investigations, either to explain phenomena observed in the laboratory or to narrow the parameter space for experimental investigations. Nevertheless, experimental graduate students rarely have the skills to perform such calculations. To address this shortfall, Prof. Paulette Clancy offered a 4-week-long, hands-on module entitled Molecular Simulation for Experimentalists which introduced participants to the basic elements of ab initio, molecular dynamics and kinetic Monte Carlo simulations. The module was taught in a computer lab so that students could immediately try the technique under discussion on illustrative problems. Demand for the module was overwhelming. Even after closing the module to postdoctoral scholars and faculty, the module was still oversubscribed by more than a factor of two within a few days of its announcement.