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Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe2+

Electronic Structure - Methods Electronic Structure - Modeling Properties

Publication Details

  • Authors: D. Semrouni, W. C. Isley III, C. Clavaguera, J.-P. Dognon, C. J. Cramer, and L. Gagliardi
  • Publication Number: 159
  • Year: 2013
  • Journal: J. Chem. Theory Comput.
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Full Citation

D. Semrouni, W. C. Isley III, C. Clavaguera, J.-P. Dognon, C. J. Cramer, and L. Gagliardi, Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe2+, J. Chem. Theory Comput., 2013, 9, 3062–3071. DOI: 10.1021/ct400237r