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United States , San Diego , Beni Dangi , Damilola Ologunagba , Michael Lynn , Shyam Kattel , San Diego Supercomputer Center , Coordination Office , National Science Foundation , Resource Provider Institution , Florida Space Grant Consortium , Funding Agency , Texas Advanced Computing Center , San Diego Supercomputing Center , Florida Agricultural , Mechanical University , Physical Chemistry , Chemistry Physics Journal , Density Functional Theory Study , Bulk Properties , Transition Metal , Physics Shyam Kattel , Associate Professor , Chemistry Beni Dangi , John Towns , Provider Institution ,