Due to local system maintenance on Tuesday, September 27th, nanoHUB will be unable to launch simulation jobs on clusters conte, rice, carter, and hansen. We apologize for any inconvenience.
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Our group focuses on the development of predictive atomistic and molecular simulation methodologies to describe materials from first principles, their application to problems of technological importance and quantification of associated uncertainties. Application areas of interest include: coupled electronic, chemical and thermo-mechanical processes in devices of interest for nanoelectronics and energy as well as polymers and their composites, molecular solids and active materials, including shape memory and high-energy density materials.