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MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity.

Jingjing ZhengSteven L. MielkeKenneth L. ClarksonDonald G. Truhlar
Published in: Comput. Phys. Commun. (2012)
Keyphrases
  • real world
  • high level
  • higher order
  • energy function
  • complex systems
  • computer programs
  • data sets
  • data mining
  • artificial intelligence
  • higher level
  • program execution