Each system was immersed in a pre-equilibrated truncated octahedral box of water molecules with an internal offset distance of 10 Å, using the LEAP module. ). A two-stage geometry optimisation approach was performed. First, a short minimisation of the positions of water molecules with positional restraints on solute by a harmonic potential with a force constant of 500 kcal mol -1 Å -2 was done. The second stage was an unrestrained minimisation of all the atoms in the simulation cell. Then, the systems were gently heated in six 50 ps steps, increasing the temperature by 50 K each step (0-300 K) under constant-volume, periodic-boundary conditions and the particle-mesh Ewald approach 11 to introduce long-range electrostatic effects. For these steps, a 10 Å cut-off was applied to Lennard-Jones and electrostatic interactions. Bonds involving hydrogen were constrained with the SHAKE algorithm. were applied to the solute, and the Langevin equilibration scheme was used to control and equalise the temperature. The time step was kept at 2 fs during the heating stages, allowing potential inhomogeneities to self-adjust. Each system was then equilibrated for 2 ns with a 2 fs timestep at a constant pressure of 1 atm. Finally, conventional MD trajectories at constant volume and temperature (300 K) were collected. In total, five replicas of 800 ns MD simulations for CTPR8 in the presence of eight C 60 were carried out, five replicas of 800 ns MD simulations for CTPR8 in the presence of eight C 60 A, five replicas of 800 ns MD simulations for CTPR8Y 16 in the presence of eight C 60 , five replicas of 800 ns MD simulations for CTPR8Y 16 in the presence of eight C 60 A, five replicas of 500 ns MD simulations for CTPR8Y 16 in the presence of twenty-four C 60 A, and five replicas of 200 ns MD simulations for three CTPR8Y 16 units in the presence of eight C 60 A; gathering a total of 4 s for each CTPR8-C 60 , CTPR8-C 60 A, CTPR8Y 16 -C 60 and CTPR8Y 16 -C 60 A co-assemblies, 2.5 s for CTPR8Y 16 -24C 60 A co-assembly, and 1 μs for 3CTPR8Y 16 -24C 60 A co-assembly. Flash-Photolysis Time-Resolved Microwave Conductivity (FP-TRMC) Nanosecond laser pulses from a Nd:YAG laser of Spectra-Physics INDI-HG (full width at half maximum () of 5-8 ns) was used as an excitation light source, and the third harmonic generation (THG) (355 nm) were exposed to the cast films. The laser power density was set at 1, 2, 4, 7, and 10 mW (0.91, 1.8, 3.7, 6. , respectively). The microwave frequency and power were set at approximately 9.1 GHz and 3 mW, respectively, and the TRMC signal was evolved in a diode (rise time < 1 ns), and output signal was led into a digital oscilloscope of Tektronix TDS 3032B. All experiments were conducted at room temperature. Reflected power change ratio (P r /P r ) of microwave from the cavity in FP-TRMC apparatus is in relation with the total loss ((1/Q)) of microwave by the photo-induced transient species in the cavity as follows: