Supporting information of “Self-Assembly, Structure and Pi- Conjugation at the Interface of Poly-3-Hexylthiophene and Carbon Nanotubes” Details of the molecular dynamics simulations and computational procedures

P3HT coordinates were obtained using GaussView with the TopoTools plugin in VMD. A single P3HT 20-mer consisted of 1002 atoms including 2 terminal hydrogen atoms. SWNT coordinates were obtained using the Nanotube Builder plugin in VMD and then relaxed separately with the Tersoff potential before the simulation. In the single P3HT chain – single SWNT runs a simulation box much bigger than the molecules in use (2000 x 2000 x 2000 Å) was used to avoid spurious effects. The nonbonded terms for the P3HT are taken from ref. 22 in the paper and are of the Buckingham type (as in the MM3 force field), while the P3HT – SWNT interaction are of the Lennard-Jones type with the AMBER parameters taken from ref. 24. The two were combined in the LAMMPS input file using the command: pair_style hybrid lj/cut 12.0 buck/coul/cut 12.0 followed by a listing of all interactions separately. Potential-derived charges were used as in ref. 22, and re-adjusted by less than 1% to achieve charge neutrality. The relevant section of ref. 22 from which the parameters were taken is the MM3-T-PDC force field for Tetrahexylthiophene of the additional information, and Figure S-7 therein, giving a total of 8 atom types for our case.