Automated development of force fields for the calculation of thermodynamic properties: acetonitrile as a case study

Author: Deublein Stephan   Metzler Patrick   Vrabec Jadran   Hasse Hans  

Publisher: Taylor & Francis Ltd

ISSN: 0892-7022

Source: Molecular Simulation, Vol.39, Iss.2, 2013-02, pp. : 109-118

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Abstract