An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials
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DOI: 10.1016/j.carbon.2016.11.059
Abstract: 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 calculations through… read more here.
Keywords: spectroscopy carbon; carbon; force field; empirical force ... See more keywords
Preserving the Integrity of Empirical Force Fields
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DOI: 10.1021/acs.jcim.2c00615
Abstract: Generalized force fields (FFs) act as extensions to biomolecular FFs to provide a wide coverage of organic molecules. However, their precise application to an arbitrary molecule presents a separate challenge. We show that MATCH assigns… read more here.
Keywords: integrity empirical; force fields; preserving integrity; force ... See more keywords