Note: Applications have now closed. Applications are now open for the DFT for Catalysis Summer school at Mississippi State University! Density Functional Theory (DFT) has become an essential tool for modeling chemical reactions due to its relatively low computational cost and favorable scaling with system size. This course will present a theoretical and practical introduction to computational techniques for studying chemical catalysis and kinetics. Participants will learn practical aspects of DFT calculations and advanced topics such as the effect of solvation on chemical reactions.

Applications are now open for the MD/MC Summer school at Oklahoma State University! Classical molecular dynamics and molecular modeling are essential modeling tools for materials including proteins, polymers, and ionic liquids, in applications ranging from pharmaceutical development to materials science. This course will present a theoretical and practical introduction to classical statistical mechanics and molecular modeling on high-performance computers. The open source software GROMACS and LAMMPS will be used for hands-on tutorial sessions.

A new NSF grant has helped to establish the Institute for Computational Molecular Science Education, which will help train the next generation of molecular scientists and engineers in the computational techniques such as molecular dynamics, Monte Carlo methods, data science and machine learning that are defining the future of the field. “Having the discipline-specific knowledge is important, but everything is pointing toward a future where being able to work with data, algorithms and artificial intelligence is going to be highly valued,” Rai said.