Computational Molecular Science

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For many applications in nano science, continuum descriptions fail to capture the important processes underlying function as molecular level detail is often crucial. From electronic rearrangements during chemical bond breaking and formation underlying catalyst function or enzyme activity, to photo excited dynamics and nonadiabatic relaxation at the heart of photochemical processes important for solar energy capture and transformation, and strongly correlated electronic motions that determine exotic electronic and magnetic properties of new low dimensional materials, advanced molecular simulation methodologies offer powerful predictive capability.

Boston University researchers from the Center for Computational Science, the Division of Materials Science and Engineering, and the Photonics Center, including faculty from the departments of Chemistry, Physics, Biomedical Engineering, Electrical and Computer Engineering and Mechanical Engineering are all focused on Computational Molecular Science. Some of the challenging, interdisciplinary cutting edge collaborative projects being explored by these researchers are listed at the links below.

We strongly encourage you to explore our projects, and contact our researchers directly with questions about their science. If you are interested in joining us to pursue graduate research in any of our areas of interest in the Computational Molecular Science research program please complete an application to either the College of Arts and Sciences, or the College of Engineering.

Computational Science Research Group > Chemistry

Computational Science Research Group > Physics

Computational Science Research Group > Engineering