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      Molecular dynamics simulations of liquid nitromethane

      Alper, Howard E; Abu-Awwad, Fakhr M.; Politzer, Peter (American Chemical Society, 1999)
      A potential energy function with harmonic intramolecular and Lennard-Jones plus Coulombic intermolecular terms was tested in molecular dynamics simulations of liquid nitromethane. Parameter values were adjusted iteratively ...