References
- I. Baldea, Molecular Electronics : An Experimental and Theoretical Approach (Pan Stanford Publishing Pte Ltd, Singapore, 2015).
- J.C. Cuevas and E. Scheer, Molecular Electronics (World Scientific, Singapore, 2010).
- D. Ryndyk, Theory of Quantum Transport At Nanoscale: An Introduction (Springer Series in Solid-State Sciences, Cham, 2018).
- F. Evers, R. Korytár, S. Tewari and J. van Ruitenbeek, Rev. Mod. Phys. 92, 035001 (2020). doi:10.1103/RevModPhys.92.035001
- M. Galperin, M.A. Ratner, A. Nitzan and A. Troisi, Science 319, 1056–1060 (2008). doi:10.1126/science.1146556
- S.V. Aradhya and L. Venkataraman, Nat. Nanotechnol. 8, 399–410 (2013). doi:10.1038/nnano.2013.91
- K. Moth-Poulsen, Handbook of Single Molecule Electronics (Pan Stanford Publishing Pte Ltd, Singapore, 2015).
- T.A. Su, M. Neupane, M.L. Steigerwald, L. Venkataraman and C. Nuckolls, Nat. Rev. Mater 1, 16002 (2016). doi:10.1038/natrevmats.2016.2
- K. Moth-Poulsen and T. Bjørnholm, Nat. Nanotechnol. 4, 551–556 (2009). doi:10.1038/nnano.2009.176
- A. Nitzan, Ann. Rev. Phys. Chem 52 (1), 681–750 (2001). doi:10.1146/physchem.2001.52.issue-1
- T. Frederiksen, M. Paulsson, M. Brandbyge and A.P. Jauho, Phys. Rev. B 75, 205413 (2007). doi:10.1103/PhysRevB.75.205413
- G. Cohen and M. Galperin, J. Chem. Phys 152 (9), 090901 (2020). doi:10.1063/1.5145210
- J.A. Sowa, J.A. Mol, G.A.D. Briggs and E.M. Gauger, J. Chem. Phys 149, 154112 (2018). doi:10.1063/1.5049537
- M. Kilgour and D. Segal, J. Chem. Phys 143 (2), 024111 (2015). doi:10.1063/1.4926395
- P.B. Woiczikowski, T. Kubař, R. Gutiérrez, R.A. Caetano, G. Cuniberti and M. Elstner, J. Chem. Phys 130 (21), 215104 (2009). doi:10.1063/1.3146905
- M. Kilgour and D. Segal, J. Chem. Phys 144 (12), 124107 (2016). doi:10.1063/1.4944470
- H. Kim, M. Kilgour and D. Segal, J. Phys. Chem. C 120 (42), 23951–23962 (2016). doi:10.1021/acs.jpcc.6b07602
- R. Korol, M. Kilgour and D. Segal, J. Chem. Phys 145 (22), 224702 (2016). doi:10.1063/1.4971167
- H.M. Friedman, B.K. Agarwalla and D. Segal, J. Chem. Phys 146 (9), 092303 (2017). doi:10.1063/1.4965824
- M. Thoss and F. Evers, J. Chem. Phys 148 (3), 030901 (2018). doi:10.1063/1.5003306
- C.J. Lambert, Chem. Soc. Rev. 44 (4), 875–888 (2014). doi:10.1039/C4CS00203B
- E. Papp, D.P. Jelenfi, M.T. Veszeli and G. Vattay, Biomolecules 9 (10), 599 (2019). doi:10.3390/biom9100599
- J. Ferrer, C.J. Lambert, V.M. García-Suárez, D.Zs. Manrique, D. Visontai, L. Oroszlany, R. Rodríguez-Ferradás, I. Grace, S.W.D. Bailey, K. Gillemot, H. Sadeghi and L.A. Algharagholy, New J. Phys 16, 093029 (2014). doi:10.1088/1367-2630/16/9/093029
- M. Galperin, M.A. Ratner and A. Nitzan, J. Phys.: Condens. Matter 19 (10), 103201 (2007). doi:10.1088/0953-8984/19/10/103201
- H. Köppel, W. Domcke and L.S. Cederbaum, in Advances in Chemical Physics, edited by S. A. Rice and I. Prigogine (Wiley, Singapore, 1984), Chap. 2, pp. 59–246.
- T. Ichino, J. Gauss and J.F. Stanton, J. Chem. Phys 130 (17), 174105 (2009). doi:10.1063/1.3127246
- S.M. Rabidoux, V. Eijkhout and J.F. Stanton, J. Phys. Chem. A 118 (51), 12059–12068 (2014). doi:10.1021/jp507880q
- J.F. Stanton, Faraday Discuss. 150, 331–343 (2011). doi:10.1039/c0fd00029a
- S. Faraji, S. Gómez-Carrasco and H. Köppel, in Conical Intersections, edited by Wolfgang Domcke, David R. Yarkony and Horst Köppel (World Scientific, London, 2011), Chap. 7, pp. 249–300.
- L. Venkataraman, Y.S. Park, A.C. Whalley, C. Nuckolls, M.S. Hybertsen and M.L. Steigerwald, Nano Lett 7 (2), 502–506 (2007). doi:10.1021/nl062923j
- L. Venkataraman, J.E. Klare, C. Nuckolls, M.S. Hybertsen and M.L. Steigerwald, Nature 442, 7105 (2006). doi:10.1038/nature05037
- M. Dell'Angela, G. Kladnik, A. Cossaro, A. Verdini, M. Kamenetska, I. Tamblyn, S.Y. Quek, J.B. Neaton, D. Cvetko, A. Morgante, and L. Venkataraman, Nano Lett 10 (7), 2470–2474 (2010). doi:10.1021/nl100817h
- J. Ning, R. Li, X. Shen, Z. Qian, S. Hou, A.R. Rocha and S. Sanvito, Nanotechnology 18, 345203 (34), (2007). doi:10.1088/0957-4484/18/34/345203
- S.Y. Quek, L. Venkataraman, H.J. Choi, S.G. Louie, M.S. Hybertsen and J.B. Neaton, Nano Lett 7 (11), 3477–3482 (2007). doi:10.1021/nl072058i
- M.S. Hybertsen, L. Venkataraman, J.E. Klare, A.C. Whalley, M.L. Steigerwald and C. Nuckolls, J. Phys. Condens. Matter 20, 374115 (2008). doi:10.1088/0953-8984/20/37/374115
- O.D. Häberlen, S.C. Chung, M. Stener and N. Rösch, J. Chem. Phys 106 (12), 5189–5201 (1997). doi:10.1063/1.473518
- K.J. Taylor, C.L. Pettiette-Hall, O. Cheshnovsky and R.E. Smalley, J. Chem. Phys 96 (4), 3319–3329 (1992). doi:10.1063/1.461927
- B.E. Salisbury, W.T. Wallace and R.L. Whetten, Chem. Phys 262 (1), 131–141 (2000). doi:10.1016/S0301-0104(00)00272-X
- M.A. Tafoughalt and M. Samah, Physica B. Condens. Mat 407 (12), 2014–2024 (2012). doi:10.1016/j.physb.2012.01.131
- A. Schäfer, H. Horn and R. Ahlrichs, J. Chem. Phys 97 (4), 2571–2577 (1992). doi:10.1063/1.463096
- J. Schirmer, Phys. Rev. A 26 (5), 2395–2416 (1982). doi:10.1103/PhysRevA.26.2395
- J. Schirmer and A.B. Trofimov, J. Chem. Phys 120 (24), 11449–11464 (2004). doi:10.1063/1.1752875
- A. Dreuw and M. Wormit, WIREs Comp. Mol. Sci 5 (1), 82–95 (2015). doi:10.1002/wcms.1206
- TURBOMOLE V7.3 2018, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007; available from http://www.turbomole.com.
- S.G. Balasubramani, G.P. Chen, S. Coriani, M. Diedenhofen, M.S. Frank, Y.J. Franzke, F. Furche, R. Grotjahn, M.E. Harding, C. Hättig, A. Hellweg, B. Helmich-Paris, C. Holzer, U. Huniar, M. Kaupp, A. Marefat Khah, S. Karbalaei Khani, T. Müller, F. Mack, B.D. Nguyen, S.M. Parker, E. Perlt, D. Rappoport, K. Reiter, S. Roy, M. Rückert, G. Schmitz, M. Sierka, E. Tapavicza, D.P. Tew, C. van Wüllen, V.K. Voora, F. Weigend, A. Wodyński and J.M. Yu, J. Chem. Phys 152 (18), 184107 (2020). doi:10.1063/5.0004635
- B. Kozma, A. Tajti, B. Demoulin, R. Izsák, M. Nooijen and P.G. Szalay, J. Chem. Theory Comput 16 (7), 4213–4225 (2020). doi:10.1021/acs.jctc.0c00154
- A. Tajti and P.G. Szalay, J. Chem. Theory Comput 15 (10), 5523–5531 (2019). doi:10.1021/acs.jctc.9b00676
- A. Tajti, L. Tulipán and P.G. Szalay, J. Chem. Theory Comput 16 (1), 468–474 (2020). doi:10.1021/acs.jctc.9b01065
- A. Tajti, B. Kozma and P.G. Szalay, J. Chem. Theory Comput 17 (1), 439–449 (2021). doi:10.1021/acs.jctc.0c01146
- J.F. Stanton and J. Gauss, J. Chem. Phys 111 (19), 8785–8788 (1999). doi:10.1063/1.479673
- A. Pershin and P.G. Szalay, J. Chem. Theory Comput 11, 5705–5711 (2015). doi:10.1021/acs.jctc.5b00837
- B. Kozma, R. Berraud-Pache, A. Tajti and P.G. Szalay, Mol. Phys 118 (19-20), e1776903 (2020). doi:10.1080/00268976.2020.1776903
- S. Faraji, S. Matsika and A.I. Krylov, J. Chem. Phys 148 (4), 044103 (2018). doi:10.1063/1.5009433
- P.A. Pieniazek, S.E. Bradforth and A.I. Krylov, J. Chem. Phys 129 (7), 074104 (2008). doi:10.1063/1.2969107
- F. Plasser, J. Chem. Phys 152, 084108 (2020). doi:10.1063/1.5143076
- F. Plasser, M. Wormit and A. Dreuw, J. Chem. Phys 141 (2), 024106 (2014). doi:10.1063/1.4885819
- F. Plasser and H. Lischka, J. Chem. Theory Comput 8 (8), 2777–2789 (2012). doi:10.1021/ct300307c
- F. Plasser, B. Thomitzni, S.A. Bäppler, J. Wenzel, D.R. Rehn, M. Wormit and A. Dreuw, J. Comp. Chem 36 (21), 1609–1620 (2015). doi:10.1002/jcc.23975
- M. Barbatti, M. Ruckenbauer, F. Plasser, J. Pittner, G. Granucci, M. Persico and H. Lischka, WIREs Comput. Mol. Sci 4 (1), 26–33 (2014). doi:10.1002/wcms.1158
- M. Barbatti, WIREs Comput. Mol. Sci 1 (4), 620–633 (2011). doi:10.1002/wcms.64
- R. Crespo-Otero and M. Barbatti, Chem. Rev 118 (15), 7026–7068 (2018). doi:10.1021/acs.chemrev.7b00577
- M. Barbatti, A.J.A. Aquino and H. Lischka, Phys. Chem. Chem. Phys. 12 (19), 4959–4967 (2010). doi:10.1039/b924956g
- J. Pittner, H. Lischka and M. Barbatti, Chem. Phys 356 (1), 147–152 (2009). doi:10.1016/j.chemphys.2008.10.013
- F. Plasser, M. Ruckenbauer, S. Mai, M. Oppel, P. Marquetand and L. González, J. Chem. Theory Comput 12 (3), 1207–1219 (2016). doi:10.1021/acs.jctc.5b01148