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Repo contains scripts used to calculate enthalpy for gaseous stand alone molecule, bulk randomly sorted liquid phase molecules, and bulk crystal lattice solid phase molecules using a combination of quantum mechanics and molecular dynamics.
AlexGlotov117/EnthalpySimulation
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Repo contains scripts used to calculate enthalpy for gaseous stand alone molecule, bulk randomly sorted liquid phase molecules, and bulk crystal lattice solid phase molecules using a combination of quantum mechanics and molecular dynamics.
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