References
- Aleshin AN, Lee JY, Chu SW, Kim JS, Park WY (2004) Appl Phys Lett 84: 5383.
- Becke AD (1988) Phys Rev A 38: 3098–3100
- Boys SF, Bernardi F (1970) Mol Phys 19: 553–566.
- Brédas JL, Beljonne D, Coropceanu V, Cornil J (2004) Chem Rev 104: 4971–5003.
- Brédas JL, Calbert JP, da Silva Filho DA, Cornil J (2002) Proc Natl Acad Sci USA. 99: 5804–5809.
- Brütting W (2005) Organic Semiconductors, University of Augsburg, Germany.
- Cagardová D, Michalík M, Poliak P, Lukeš V (2019) J Mol Struc 1175: 297–306.
- Cornil J, Lemaur V, Calbert JP, Brédas JL (2002) Adv Mater 14: 726.
- Cyrañski MK, Krygowski TM, Katritzky AR, Schleyer PvR (2002) J Org Chem 67: 1333–1338.
- De Boer RWI, Klapwijk TM, Morpurgo AF (2003) Appl Phys Lett 83: 4345.
- Filo J, Putala M (2010) J Electr Eng 61: 314–320.
- Flukiger P, Luthi HP, Sortmann S, Weber J (2002) Molekel 4.3, Swiss National Supercomputing Centre, Manno, Switzerland.
- Frizzo CP, Martins MAP (2012) Struct Chem 23: 375–380.
- Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA Jr., Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Keith T, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas O, Foresman JB, Ortiz JV, Cioslowski J and Fox DJ (2009) Gaussian 09, Revision D.01, Gaussian, Inc. Wallingford CT.
- Grimme S, Antony J, Ehrlich S, Krieg H (2010) J Chem Phys 132: 154104.
- Hariharan PC, Pople JA (1973) Theor Chim Acta 28: 213–222.
- Hohenberg P, Kohn W (1964) Inhomogeneous electron gas, Phys Rev 136: B864–B871.
- Chang YC, Kuo MY, Lu HF, Chao I (2010) J Phys Chem C 114: 11595.
- Chen YJ, Yang SC, Tsai CC, Chang KC, Chuang WH, Chu WL, Kovalev V, Chung WS (2015) Chem Asian J 10(4).
- Chetkina LA, Popova EG (1973) Kristallografiya 18: 1162–1168.
- Jurchescu OD, Baas J, Palstra TTM (2004) Appl Phys Lett 84: 3061–3063.
- Jurchescu OD, Popinciuc M, van Wees BJ, Palstra TTM (2007) Adv Mater 19: 688.
- Klauk H, Halik M, Zschieschang U, Schmid G, Radlik W, Weber W (2002) J Appl Phys 92: 5259.
- Koopmans T (1934) Physica 1: 104–113.
- Lee C, Yang W, Parr RG (1988) Phys Rev B 37: 785–789.
- Lemaur V, Da Silva Filho DA, Coropceanu V, Lehmann M, Geerts Y, Piris J, Debije MG, Van De Craats AM, Senthilkumar K, Siebbeles LDA, Warman JM, Brédas JL, Cornil J (2004) J Am Chem Soc 126: 3271–3279.
- Li Z, Du J, Tang Q, Wang F, Xu J, Yu JC, Miao Q (2010) Adv Mater 22: 3242–3246.
- Liang Z, Tang Q, Liu J, Li J, Yan F, Miao Q (2010) Chem Mater 22: 6438–6443.
- Lin YY, Gundlach DJ, Nelson SF, Jackson TN (1997) IEEE Electron Device Lett. 18: 606–608.
- Liu CC, Mao SW, Kuo MY (2010) J Phys Chem C 114: 22316.
- Lukeš V, Cagardová D, Michalík M, Poliak P (2018) Synth Metls 240: 67–76.
- Lv A, Puniredd SR, Zhang J, Li Z, Zhu H, Jiang W, Dong H, He Y, Jiang L, Yan L, Pisula W, Meng Q, Hu W, Wang Z (2012) Adv Mater 24: 2626–2630.
- Maier SA, Ankerhold J (2010) Phys Rev E 81: 021107.
- Malagoli M, Brédas JL (2000) Chem Phys Lett 327: 13–17.
- Marcus RA (1993) Rev Mod Phys 65: 599–610.
- McCormick TM, Bridges CR, Carrera EI, DiCarmine PM, Gibson GL, Hollinger J, Kozycz LM, Seferos DS (2013) Macromolecules, 46: 3879–3886.
- Ośmiałowski B, Raczyńska ED and Krygowski TM (2006) J Org Chem 71(10): 3727–3736.
- Rassolov VA, Pople JA, Ratner MA, Windus TL (1998) J Chem Phys 109: 1223–1229.
- Roberson LB, Kowalik J, Tolbert LM, Kloc C, Zeis R, Chi X, Fleming R, Wilkins CJ (2005) Am Chem Soc 127: 3069–3075.
- Runge E, Gross EKU (1984) Phys Rev Lett 52: 997–1000.
- Sakanoue K, Motoda M, Sugimoto M, Sakaki S (1999) J Phys Chem A 103: 5551–5556.
- Shi ZF, Black HT, Dadvand A, Perepichka DF (2014) J Org Chem 79: 5858–5860.
- Simon S, Duran M, Dannenberg JJ (1996) J Chem Phys 105: 11024–11031.
- Wang C, Dong H, Hu W, Liu Y, Zhu D (2011) Chem Rev 112: 2208–2267.
- Wang L, Li P, Xu B, Zhang H, Tian W (2014) Org Electron 15: 2476–2485.
- Xantheas SS (1996) J Chem Phys 104: 8821–8824.
- Xiao J, Duong HM, Liu Y, Shi W, Ji L, Li G, Li S, Liu XW, Ma J, Wudl F, Zhang Q (2012) Angew Chem Int Ed 51: 6094.
- Yakuphanoglu F, Mansouri S, Bourguiga R (2012) Synt Met 162: 918–923.
- Zade SS, Bendikov M (2010) Angew Chem Int Ed 49: 4012.