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An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials (2016)
Journal Article
Tailor, P. M., Wheatley, R. J., & Besley, N. A. (2017). An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials. Carbon, 113, https://doi.org/10.1016/j.carbon.2016.11.059

An empirical force field for carbon based upon the Murrell-Mottram potential is developed for the calculation of the vibrational frequencies of carbon nanomaterials. The potential is reparameterised using data from density functional theory calculati... Read More about An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials.