Table 1 Number of carrier hops from pth to qth MOs summed over all possible molecular pairs, \({n}^{pq}=\sum _{i,j}{n}_{ij}^{pq}\), for hole transport. All values are averaged over 30,000 trials of the kMC simulation at F^1/2 = 800 V^1/2 cm^−1/2.

From: Parameter-Free Multiscale Simulation Realising Quantitative Prediction of Hole and Electron Mobilities in Organic Amorphous System with Multiple Frontier Orbitals