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Project TitleUndergraduate Internship for Computational Nano-engineering Research
SummaryThis position involves the computational chemistry and nanomaterials research. Student will learn how to apply quantum mechanical approaches to design and explore the novel graphene-based materials. He/She will learn and get intensive training on performing calculations for large molecules using Blue Waters supercomputers, documenting, analyzing and publishing the results.
Job DescriptionStudent should work on the nano-engineering research by doping of N atoms with finite-sized graphene using ab initio and density functional theory (DFT) calculations. There are several possibilities on doping of few N atoms with graphene. Many different possibilities by doping low (2-4) number of N atoms at different locations will be explored using quantum mechanical calculations, which will be performed on Blue Waters supercomputers. Quantum mechanical or quantum chemistry software, namely Gaussian and GAMESS software will be used to perform calculations. Visualization software will be used to collect, analyze the data and getting the pictures for presentation / publication. Structural, energetic and electronic properties will be analyzed. Undergraduate students will be trained to run the calculations using supercomputers, collect the data, properly document the data, analyze and publish the results.
Conditions/QualificationsStudent must work full-time (30-40 hours) over the summer at Clark Atlanta University and part-time during the 2015-16 academic year.
Start Date06/01/2015
End Date05/31/2016
LocationClark Atlanta University
Department of Chemistry,
Atlanta, GA 30314
Dinushka Herath