Ultrafast estimation of electronic couplings for electron transfer between pi;-conjugated organic molecules

Journal of Chemical Theory and Computation

Volumn 10, Issue 10, 2014, Pages 4653-4660

  Gajdos, Fruzsina ^a   Valner, Siim ^a   Hoffmann, Felix ^a,b   Spencer, Jacob ^a   Breuer, Marian ^a   Kubas, Adam ^a   Dupuis, Michel ^c   Blumberger, Jochen ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b RUHR UNIVERSITY BOCHUM   (Germany)

^c PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84907970157     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct500527v     Document Type: Article

References (64)

1. Coropceanu, V.; Cornil, J.; da Silva, D. A.; Olivier, Y.; Silbey, R.; Bredas, J.-L. Chem. Rev. 2007, 107, 926
2. Nelson, J.; Kwiatkowski, J. J.; Kirkpatrick, J.; Frost, J. M. Acc. Chem. Res. 2009, 42, 1768
3. Troisi, A. Chem. Soc. Rev. 2011, 40, 2347
4. Fratini, S.; Ciuchi, S. Phys. Rev. Lett. 2009, 103, 266601
5. Ortmann, F.; Bechstedt, F.; Hannewald, K. New J. Phys. 2010, 12, 023011
6. Gajdos, F.; Oberhofer, H.; Dupuis, M.; Blumberger, J. J. Phys. Chem. Lett. 2013, 4, 1012
7. Raos, G.; Casalegno, M.; Ide, J. J. Chem. Theory Comput. 2014, 10, 364
8. Ho, P. K. H.; Kim, J. S.; Burroughes, J. H.; Becker, H.; Li, S. F. Y.; Brown, T. M.; Cacialli, F.; Friend, R. H. Nature 2000, 404, 481
9. Cacialli, F.; Wilson, J. S.; Michels, J. J.; Daniel, C.; Silva, C.; Friend, R. H.; Severin, N.; Samori, P.; Rabe, J. P.; O'Connell, M. J.; Taylor, P. N.; Anderson, H. L. Nat. Mater. 2002, 1, 160
10. Fenwick, O.; Credgington, D.; Hammiche, A.; Lazzerini, G. M.; Silberberg, Y.; Cacialli, F. Nat. Nanotechnol. 2009, 4, 664
11. Kippelen, B.; Bredas, J.-L. Energy Environ. Sci. 2009, 2, 251
12. Brabec, C. J.; Heeney, M.; McCulloch, I.; Nelson, J. Chem. Soc. Rev. 2011, 40, 1185
13. Beiley, Z. M.; McGehee, M. D. Energy Environ. Sci. 2012, 5, 9173
14. Ruiz, C.; Garcia-Frutos, E. M.; Hennrich, G.; Gomez-Lor, B. J. Phys. Chem. Lett. 2012, 3, 1428
15. Kirkpatrick, J. Int. J. Quantum Chem. 2008, 108, 51
16. Troisi, A.; Cheung, D. L.; Andrienko, D. Phys. Rev. Lett. 2009, 102, 116602
17. Kwiatkowski, J. J.; Frost, J. M.; Nelson, J. Nano Lett. 2009, 9, 1085
18. MacKenzie, R. C. I.; Frost, J. M.; Nelson, J. J. Chem. Phys. 2010, 132, 064904
19. Troisi, A.; Orlandi, G. Phys. Rev. Lett. 2006, 96, 086601
20. Cheung, D. L.; Troisi, A. J. Phys. Chem. C 2010, 114, 20479
21. Oberhofer, H.; Blumberger, J. Phys. Chem. Chem. Phys. 2012, 14, 13846
22. Oberhofer, H.; Blumberger, J. Angew. Chem., Int. Ed. 2010, 49, 3631
23. Seidel, R.; Faubel, M.; Winter, B.; Blumberger, J. J. Am. Chem. Soc. 2009, 131, 16127
24. Moens, J.; Seidel, R.; Geerlings, P.; Faubel, M.; Winter, B.; Blumberger, J. J. Phys. Chem. B 2010, 114, 9173
25. Tateyama, Y.; Blumberger, J.; Ohno, T.; Sprik, M. J. Chem. Phys. 2007, 126, 204506
26. Breuer, M.; Rosso, K. M.; Blumberger, J. Proc. Natl. Acad. Sci. U.S.A. 2014, 111, 611
27. Tipmanee, V.; Blumberger, J. J. Phys. Chem. B 2012, 116, 1876
28. Gershenson, M. E.; Podzorov, V.; Morpurgo, A. F. Rev. Mod. Phys. 2006, 78, 973
29. Grozema, F. C.; Siebbeles, L. D. A. Int. Rev. Phys. Chem. 2008, 27, 87
30. Troisi, A. J. Chem. Phys. 2011, 134, 034702
31. Wang, L.; Beljonne, D. J. Phys. Chem. Lett. 2013, 4, 1888
32. Wang, L.; Beljonne, D. J. Chem. Phys. 2013, 139, 064316
33. Ren, J.; Vukmirovic, N.; Wang, L.-W. Phys. Rev. B 2013, 87, 205117
34. Tully, J. C. J. Chem. Phys. 1990, 93, 1061
35. Tully, J. C. In Classical and Quantum Dynamics in Condensed Phase Simulations; Berne, B. J.; Ciccotti, G.; Coker, D. F., Eds.; World Scientific: 1998; p 34.
36. Tully, J. C. In Modern Methods for Multidimensional Dynamics Computations in Chemistry; Thompson, D. L., Eds.; 1998; p 493.
37. Akimov, A. V.; Neukirch, A. J.; Prezhdo, O. V. Chem. Rev. 2013, 113, 4496
38. Niehaus, T. A.; Heringer, D.; Torralva, B.; Frauenheim, Th. Eur. Phys. J. D 2005, 35, 467
39. Nelson, T.; Fernandez-Alberti, S.; Roitberg, A. E.; Tretiak, S. J. Chem. Phys. 2013, 138, 224111
40. Akimov, A. V.; Prezhdo, O. V. J. Am. Chem. Soc. 2014, 136, 1599
41. Kubar, T.; Elstner, M. J. Phys. Chem. B 2010, 114, 11221
42. Woiczikowski, P. B.; Steinbrecher, T.; Kubar, T.; Elstner, M. J. Phys. Chem. B 2011, 115, 9846
43. Kubar, T.; Elstner, M. Phys. Chem. Chem. Phys. 2013, 15, 5794
44. Kubar, T.; Elstner, M. J. R. Soc. Interface 2013, 10, 20130415
45. Hoffmann, R. J. Chem. Phys. 1963, 39, 1397
46. Troisi, A.; Orlandi, G. J. Phys. Chem. B 2002, 106, 2093
47. Angeli, C.; Cimiraglia, R.; Evangelisti, S.; Leininger, T.; Malrieu, J.-P. J. Chem. Phys. 2001, 10252, 114
48. Angeli, C.; Cimiraglia, R.; Malrieu, J.-P. Chem. Phys. Lett. 2001, 350, 297
49. Angeli, C.; Cimiraglia, R.; Malrieu, J.-P. J. Chem. Phys. 2002, 117, 9138
50. Wu, Q.; Van Voorhis, T. J. Chem. Phys. 2006, 125, 164105
51. de la Lande, A.; Salahub, D. R. J. Mol. Struct.: THEOCHEM 2010, 943, 115
52. Oberhofer, H.; Blumberger, J. J. Chem. Phys. 2009, 131, 064101
53. Oberhofer, H.; Blumberger, J. J. Chem. Phys. 2010, 133, 244105
54. Kubas, A.; Hoffmann, F.; Heck, A.; Oberhofer, H.; Elstner, M.; Blumberger, J. J. Chem. Phys. 2014, 140, 104105
55. Senthilkumar, K.; Grozema, F. C.; Bickelhaupt, F. M.; Siebbeles, L. D. A. J. Chem. Phys. 2003, 9809, 119
56. Mulliken, R. S.; Rieke, C. A.; Orloff, D.; Orloff, H. J. Chem. Phys. 1949, 17, 1248
57. Newton, M. D. Chem. Rev. 1991, 91, 767
58. Rispens, M. T.; Meetsma, A.; Rittberger, R.; Brabec, C. J.; Sariciftci, N. S.; Hummelen, J. C. Chem. Commun. 2003, 2116
59. Developer's version of the CPMD 4.0, The CPMD Consortium; MPI für Festkörperforschung and the IBM Zurich Research Laboratory: 2013. http://www.cpmd.org (accessed Aug 21, 2014).
60. Gajdos, F.; Oberhofer, H.; Dupuis, M.; Blumberger, J. J. Phys. Chem. Lett. 2014, 5, 2765
61. Pieniazek, P. A.; Arnstein, S. A.; Bradforth, S. E.; Krylov, A. I.; Sherrill, C. D. J. Chem. Phys. 2007, 127 (16) 164110
62. Clementi, E.; Raimondi, D. L. J. Chem. Phys. 1963, 38, 2686
63. Farazdel, A.; Dupuis, M.; Clementi, E.; Aviram, A. J. Am. Chem. Soc. 1990, 112, 4206
64. Blumberger, J.; McKenna, K. Phys. Chem. Chem. Phys. 2013, 15, 2184.