Force field parametrization of hydrogenoxalate and oxalate anions with scaled charges
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DOI: 10.1007/s00894-017-3490-x
Abstract: AbstractModels of the hydrogenoxalate (bioxalate, charge −1) and oxalate (charge −2) anions were developed for classical molecular dynamics (CMD) simulations and parametrized against ab initio molecular dynamics (AIMD) data from our previous study (Kroutil et… read more here.
Keywords: parametrization hydrogenoxalate; oxalate; force field; scaled charges ... See more keywords