Acknowledgments This research was supported by the Department of Energy, Basic Energy
Sciences, under grant DOE DE-FG02-10ER16153. L.R.M. was supported by the National Science
Foundation through a Graduate Research Fellowship under grant number DGE-1324585.
References
1. Jensen L, Aikens CM, Schatz GC (2008) Chem Soc Rev 37(5):1061
2. Morton SM, Silverstein DW, Jensen L (2011) Chem Rev 111(6):3962
3. Aikens CM, Schatz GC (2006) J Phys Chem A 110(49):13317
4. Aikens CM, Li S, Schatz GC (2008) J Phys Chem C 112(30):11272
5. Zhao L, Jensen L, Schatz GC (2006) J Am Chem Soc 128(9):2911
6. Zhao LL, Jensen L, Schatz GC (2006) Nano Lett 6(6):1229
7. Weissker HC, Mottet C (2011) Phys Rev B 84(16):165443
8. López Lozano X, Mottet C, Weissker HC (2013) J Phys Chem C 117(6):3062
9. Harb M, Rabilloud F, Simon D, Rydlo A, Lecoultre S, Conus F, Rodrigues V, Félix C (2008) J
Chem Phys 129(19):194108
10. Fedrigo S, Harbich W, Buttet J (1993) Phys Rev B 47(16):10706
11. Itoh M, Kumar V, Adschiri T, Kawazoe Y (2009) J Chem Phys 131(17):174510
12. Chen H, McMahon JM, Ratner MA, Schatz GC (2010) J Phys Chem C 114(34):14384
13. Mullin J, Schatz GC (2012) J Phys Chem A 116(8):1931
14. Mullin JM, Autschbach J, Schatz GC (2012) Comput Theor Chem 987(C):32
15. Jensen L, Autschbach J, Schatz GC (2005) J Chem Phys 122(22):224115
16. Mullin JJ, Valley NN, Blaber MG, Schatz GC (2012) J Phys Chem A 116(38):9574
17. Silverstein DW, Jensen L (2010) J Chem Phys 132(19):194302
18. Runge E, Gross EK (1984) Phys Rev Lett 52(12):997
19. Goedecker S, Teter M, Hutter J (1996) Phys Rev B 54(3):1703
20. Hartwigsen C, Goedecker S, Hutter J (1998) Phys Rev B 58(7):3641
21. Lippert G, Hutter J, Parrinello M (1999) Theor Chem Acc: Theor Comput Model (Theoretica
Chimica Acta) 103(2):124
22. Valiev M, Bylaska EJ, Govind N, Kowalski K, Straatsma TP, Van Dam HJJ, Wang D,
Nieplocha J, Apra E, Windus TL, de Jong WA (2010) Comput Phys Commun 181(9):1477
23. Windus T, Bylaska E, Dupuis M, Hirata S, Pollack L, Smith D, Straatsma T, Aprà E (2003)
NWChem: new functionality computational science. In: Sloot P, Abramson D, Bogdanov A,
Gorbachev Y, Dongarra J, Zomaya A (eds) ICCS 2003. Springer, Berlin, pp 168–177
24. Te Velde G, Bickelhaupt FM, Baerends EJ, Fonseca Guerra C, van Gisbergen SJ, Snijders JG,
Ziegler T (2001) J Comput Chem 22(9):931
25. Guerra CF, Snijders JG, Te Velde G, Baerends EJ (1998) Theor Chem Acc: Theory, Comput
Model (Theoretica Chimica Acta) 99(6):391
26. Baerends EJ, Ziegler T, Autschbach J, Bashford D, Bérces A, Bickelhaupt FM, Bo C,
Boerrigter PM, Cavallo L, Chong DP, Deng L, Dickson RM, Ellis DE, van Faassen M, Fan L,
Fischer TH, Guerra CF, Franchini M, Ghysels A, Giammona A, van Gisbergen SJA, Götz
AW, Groeneveld JA, Gritsenko OV, Grüning M, Gusarov S, Harris FE, van den Hoek P,
Jacob CR, Jacobsen H, Jensen L, Kaminski JW, van Kessel G, Kootstra F, Kovalenko A,
Krykunov MV, van Lenthe E, McCormack DA, Michalak A, Mitoraj M, Morton SM,
Neugebauer J, Nicu VP, Noodleman L, Osinga VP, Patchkovskii S, Pavanello M, Philipsen
PHT, Post D, Pye CC, Ravenek W, Rodrguez JJ, Ros P, Schipper PRT, Schreckenbach G,
Seldenthuis JS, Seth M, Snijders JG, Solà M, Swart M, Swerhone D, te Velde G, Vernooijs P,
Versluis L, Visscher L, Visser O, Wang F, Wesolowski TA, van Wezenbeek EM,
Wiesenekker G, Wolff SK, Woo TK, Yakovlev AL ADF: density functional theory (DFT)
software for chemists. URL http://www.scm.com/
27. Perdew JP, Burke K, Ernzerhof M (1996) Phys Rev Lett 77(18):3865
Understanding the Electronic Structure Properties …
51
Sciences, under grant DOE DE-FG02-10ER16153. L.R.M. was supported by the National Science
Foundation through a Graduate Research Fellowship under grant number DGE-1324585.
References
1. Jensen L, Aikens CM, Schatz GC (2008) Chem Soc Rev 37(5):1061
2. Morton SM, Silverstein DW, Jensen L (2011) Chem Rev 111(6):3962
3. Aikens CM, Schatz GC (2006) J Phys Chem A 110(49):13317
4. Aikens CM, Li S, Schatz GC (2008) J Phys Chem C 112(30):11272
5. Zhao L, Jensen L, Schatz GC (2006) J Am Chem Soc 128(9):2911
6. Zhao LL, Jensen L, Schatz GC (2006) Nano Lett 6(6):1229
7. Weissker HC, Mottet C (2011) Phys Rev B 84(16):165443
8. López Lozano X, Mottet C, Weissker HC (2013) J Phys Chem C 117(6):3062
9. Harb M, Rabilloud F, Simon D, Rydlo A, Lecoultre S, Conus F, Rodrigues V, Félix C (2008) J
Chem Phys 129(19):194108
10. Fedrigo S, Harbich W, Buttet J (1993) Phys Rev B 47(16):10706
11. Itoh M, Kumar V, Adschiri T, Kawazoe Y (2009) J Chem Phys 131(17):174510
12. Chen H, McMahon JM, Ratner MA, Schatz GC (2010) J Phys Chem C 114(34):14384
13. Mullin J, Schatz GC (2012) J Phys Chem A 116(8):1931
14. Mullin JM, Autschbach J, Schatz GC (2012) Comput Theor Chem 987(C):32
15. Jensen L, Autschbach J, Schatz GC (2005) J Chem Phys 122(22):224115
16. Mullin JJ, Valley NN, Blaber MG, Schatz GC (2012) J Phys Chem A 116(38):9574
17. Silverstein DW, Jensen L (2010) J Chem Phys 132(19):194302
18. Runge E, Gross EK (1984) Phys Rev Lett 52(12):997
19. Goedecker S, Teter M, Hutter J (1996) Phys Rev B 54(3):1703
20. Hartwigsen C, Goedecker S, Hutter J (1998) Phys Rev B 58(7):3641
21. Lippert G, Hutter J, Parrinello M (1999) Theor Chem Acc: Theor Comput Model (Theoretica
Chimica Acta) 103(2):124
22. Valiev M, Bylaska EJ, Govind N, Kowalski K, Straatsma TP, Van Dam HJJ, Wang D,
Nieplocha J, Apra E, Windus TL, de Jong WA (2010) Comput Phys Commun 181(9):1477
23. Windus T, Bylaska E, Dupuis M, Hirata S, Pollack L, Smith D, Straatsma T, Aprà E (2003)
NWChem: new functionality computational science. In: Sloot P, Abramson D, Bogdanov A,
Gorbachev Y, Dongarra J, Zomaya A (eds) ICCS 2003. Springer, Berlin, pp 168–177
24. Te Velde G, Bickelhaupt FM, Baerends EJ, Fonseca Guerra C, van Gisbergen SJ, Snijders JG,
Ziegler T (2001) J Comput Chem 22(9):931
25. Guerra CF, Snijders JG, Te Velde G, Baerends EJ (1998) Theor Chem Acc: Theory, Comput
Model (Theoretica Chimica Acta) 99(6):391
26. Baerends EJ, Ziegler T, Autschbach J, Bashford D, Bérces A, Bickelhaupt FM, Bo C,
Boerrigter PM, Cavallo L, Chong DP, Deng L, Dickson RM, Ellis DE, van Faassen M, Fan L,
Fischer TH, Guerra CF, Franchini M, Ghysels A, Giammona A, van Gisbergen SJA, Götz
AW, Groeneveld JA, Gritsenko OV, Grüning M, Gusarov S, Harris FE, van den Hoek P,
Jacob CR, Jacobsen H, Jensen L, Kaminski JW, van Kessel G, Kootstra F, Kovalenko A,
Krykunov MV, van Lenthe E, McCormack DA, Michalak A, Mitoraj M, Morton SM,
Neugebauer J, Nicu VP, Noodleman L, Osinga VP, Patchkovskii S, Pavanello M, Philipsen
PHT, Post D, Pye CC, Ravenek W, Rodrguez JJ, Ros P, Schipper PRT, Schreckenbach G,
Seldenthuis JS, Seth M, Snijders JG, Solà M, Swart M, Swerhone D, te Velde G, Vernooijs P,
Versluis L, Visscher L, Visser O, Wang F, Wesolowski TA, van Wezenbeek EM,
Wiesenekker G, Wolff SK, Woo TK, Yakovlev AL ADF: density functional theory (DFT)
software for chemists. URL http://www.scm.com/
27. Perdew JP, Burke K, Ernzerhof M (1996) Phys Rev Lett 77(18):3865
Understanding the Electronic Structure Properties …
51