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Assistant Professor at Carnegie Mellon University with the @gomesgroup | Departments of Chemistry + ChemEng
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A wrapper to run xtb inside Gaussian.
AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.
Perl tools for automating routine tasks encountered when running quantum chemistry computations.
AUTOMATON: A novel program for the search of global minimum structures of atomic clusters and molecules in the gas phase.
The SnippetKick algorithm combines local with global search for molecules
A software to analyze induced magnetic fields, chemical shielding, NICS and related properties.