O Ziogos, J Blumberger, Ultrafast estimation of electronic couplings for electron transfer between pi-conjugated organic molecules. II, JCP 155, 244110 (2021) – doi
C Wang, I Joanito, C Lan, C Hsu, Artificial neural networks for predicting charge transfer coupling, JCP 153, 214113 (2020)
S Canola, C Pecoraro, F Negri, Dimer and cluster approach for the evaluation of electronic couplings governing charge transport: Application to two pentacene polymorphs, CP 478, 130 (2016) – doi
C Schober, K Reuter, H Oberhofer, Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values, JCP 144, 054103 (2016)
C Sutton, J S Sears, V Coropceanu, J L Bredas, Understanding the Density Functional Dependence of DFT-Calculated Electronic Couplings in Organic Semiconductors, JPCL 4, 919 (2013) – doi
J Kirkpatrick, An approximate method for calculating transfer integrals based on the ZINDO Hamiltonian, IJQC 108, 51 (2008)
E F Valeev, V Coropceanu, D A da Silva Filho, S Salman, J L Bredas, Effect of electronic polarization on charge-transport parameters in molecular organic semiconductors, JACS 128, 9882 (2006)
O Kwon, V Coropceanu, N E Gruhn, J C Durivage, J G Laquindanum, H E Katz, J Cornil, J L Bredas, Characterization of the molecular parameters determining charge transport in anthradithiophene, JCP 120, 8186 (2004)
J Huang, M Kertesz, Intermolecular transfer integrals for organic molecular materials: can basis set convergence be achieved?, CPL 390, 110 (2004)