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Transfer integrals

C Wang, I Joanito, C Lan, C Hsu, Artificial neural networks for predicting charge transfer coupling, JCP 153, 214113 (2020)

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) – R

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)