Table of Contents


2020 - J. Phys. Chem. C

This paper demonstrates a controllable method to generate PAH oligomers on graphite. The process starts with the fragmentation of PAH in the gas phase using electron impact (60 ~ 70 eV). The dominant fragmentation pathway is the loss of n H2. The resulting PAH radical after mass selection is deposited on graphite with a low kinetic energy (< 6 eV). The absorbed radicals react with each other to form covalently binding PAH dimer, trimer, ..., oligomer.

2017 - ApJ - PAH with atomic carbon

2013 - PNAS - Oligomerization of protein by MD

This paper combines metadynamics and parallel tempering to explore the free energy land scape of protein oligomerization. The oligomerization is assumed to be a multi step process.

  1. Folding of monomer
  2. Dimerization of two prefolded monomers (avoid sampling irrelevant regions of the configuration space at high temperature used in the parallel tempering)
  3. Trimerization

Borrow from replica exchange in MD, can we perform operations on multiple candidates in GOFEE?

2013 - JPCA - PAH dimer in soot formation

(U)PM6 and (U)M06-2X almost predicts the same optimized structure of PAH dimers and bond features including: - the bond order - the number of bonds - the bonding sites