DOE OSTI · code-50931
Pynta v. 1.0.0
Abstract
SAND2021-1508 O The Pynta code is designed to automatically characterize chemical reactions relevant to heterogeneous catalysis in which gas-phase molecules interact with crystal facets of a solid. It organizes multiple quantum chemistry calculations to carry out this task. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.
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Gierada, Maciej, Hermes, Eric, Bross, DavidH. 2021-01-19. Pynta v. 1.0.0. https://www.osti.gov/biblio/code-50931
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