ReferencesΒΆ

  1. A.K. Rappe, C.J. Casewit, K.S. Colwell, W.A. Goddard III, and W. M. Skiff, “UFF, a Full Periodic Table Force Field for Molecular Dynamics Simulations”, Journal of the American Chemical Society 114, 10024-10035 (1992).
  1. A.K. Rappe, W.A. Goddard III, “Charge Equilibration for Molecular Dynamics Simulations”, The Journal of Physical Chemistry 95, 3358-3363 (1991).
  1. M. O’Keeffe and N.E. Brese, “Atom sizes and bond lengths in Molecules and Crystals”, Journal of the American Chemical Society 113, 3226-3229 (1991).
  1. S.L. Mayo, B.D. Olafson, W.A. Goddard III, “DREIDING: A Generic Force Field for Molecular Simulations”, The Journal of Physical Chemistry 94, 8897-8909 (1990).
  1. C.J. Casewit, K.S. Colwell, A.K. Rappe, “Applications of a Universal Force Field to Main Group Compounds”, Journal of the American Chemical Society 114, 10046-10053 (1992).
  1. C.J. Casewit, K.S. Colwell, A.K. Rappe, “Application of a Universal Force Field to Organic Molecules”, Journal of the American Chemical Society 114, 10035-10046 (1992).

For calculations with the UFF4MOF parameters:

  1. Matthew A. Addicoat , Nina Vankova , Ismot Farjana Akter , and Thomas Heine,*An extension of the Universal Force Field to Metal-Organic Frameworks*, J. Chem. Theory Comput. **10 (2)**, 880-891 (2013)

For calculations with the UFF4MOFII parameters:

  1. Damien Etienne Coupry, Matthew A. Addicoat, and Thomas Heine, An Extension of the Universal Force Field for Metal-Organic Frameworks, J. Chem. Theory Comput., Pub. Date (Web): August 31, 2016