Self-assembly of conformationally flexible molecules under 2D confinement: structural analysis from computer simulations.

Published in: Chemical communications (Cambridge, England) (2018)

Monte Carlo simulations were used to decipher the individual role of tripod molecular conformers in the surface-confined metal-organic self-assembly. Our calculations revealed the extent of structural heterogeneity introduced by the different conformers.

Keyphrases

monte carlo
single cell
deep learning
molecular dynamics