Identifying the Interactions That Allow Separation of O₂ from N₂ on the Open Iron Sites of Fe₂(dobdc)

Pragya Verma (1, 2) , Rémi Maurice (1, 2, 3) , Donald G. Truhlar (1, 2)

1 Department of Chemistry, Minnesota Supercomputing Institute, and Chemical Theory Center
2 UMN - University of Minnesota [Twin Cities]
3 SUBATECH - Laboratoire SUBATECH Nantes

Domaines: Chimie théorique et/ou physique

Pragya Verma, Rémi Maurice, Donald G. Truhlar. Identifying the Interactions That Allow Separation of O₂ from N₂ on the Open Iron Sites of Fe₂(dobdc). Journal of Physical Chemistry C, 2015, 119, pp.28499-28511. ⟨10.1021/acs.jpcc.5b10382⟩. ⟨in2p3-01250172⟩