Bejagam, Karteek K.; Fiorin, Giacomo; Klein, Michael L.; Balasubramanian, Sundaram
(American Chemical Society, 2014)
Supramolecular polymerization in the family of benzene-1,3,5-tricarboxamide (BTA) has been investigated using atomistic molecular dynamics (MD) simulations. Gas phase calculations using a nonpolarizable force field reproduce ...