SCOPUS 정보 검색 플랫폼

Volumn 34, Issue 12, 2013, Pages 1035-1045

Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory

(4) Rohrmuller M a Herres Pawlis, S b Witte, M a Schmidt, W G a

a UNIVERSITY OF PADERBORN (Germany)

b UNIVERSITY OF MUNICH (Germany)

Author keywords

BSE; DFT; GWA; optical absorption; TDDFT

Indexed keywords

BETHE-SALPETER EQUATION; BSE; DFT; EXCHANGE-CORRELATION FUNCTIONALS; FUNCTION-BASED APPROACH; GWA; MANY BODY PERTURBATION THEORY; TDDFT;

EIGENVALUES AND EIGENFUNCTIONS; ELECTRONIC STRUCTURE; LIGHT ABSORPTION; MOLECULAR ELECTRONICS;

DENSITY FUNCTIONAL THEORY;

COORDINATION COMPOUND; COPPER; OXYGEN;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; QUANTUM THEORY;

COORDINATION COMPLEXES; COPPER; MODELS, MOLECULAR; MOLECULAR STRUCTURE; OXYGEN; QUANTUM THEORY;

EID: 84875878707 PISSN: 01928651 EISSN: 1096987X Source Type: Journal
DOI: 10.1002/jcc.23230 Document Type: Article

Times cited : (27)

References (99)

1
- 7744236144
- E. I. Solomon, U. M. Sundaram, T. E. Machonkin, Chem. Rev. 1996, 96, 2563.
- (1996) Chem. Rev. , vol.96 , pp. 2563
- Solomon, E.I.¹ Sundaram, U.M.² Machonkin, T.E.³

2
- 33646827679
- Y. Matoba, T. Kumagai, A. Yamamoto, H. Yoshitsu, M. Sugiyama, J. Biol. Chem. 2006, 281, 8981.
- (2006) J. Biol. Chem. , vol.281 , pp. 8981
- Matoba, Y.¹ Kumagai, T.² Yamamoto, A.³ Yoshitsu, H.⁴ Sugiyama, M.⁵

3
- 33746291588
- H. Decker, T. Schweikardt, F. Tuczek, Angew. Chem. Int. Ed. 2006, 45, 4546.
- (2006) Angew. Chem. Int. Ed. , vol.45 , pp. 4546
- Decker, H.¹ Schweikardt, T.² Tuczek, F.³

4
- 0004134404
- K. D. Karlin, Z. Tyeklar, Eds. Chapman and Hall: New York
- K. D. Karlin, Z. Tyeklar, Eds. Bioinorganic Chemistry of Copper; Chapman and Hall: New York, 1993.
- (1993) Bioinorganic Chemistry of Copper

5
- 0001084385
- N. Kitajima, Y. Moro-Oka, Chem. Rev. 1994, 94, 737.
- (1994) Chem. Rev. , vol.94 , pp. 737
- Kitajima, N.¹ Moro-Oka, Y.²

6
- 1542304579
- L. M. Mirica, X. Ottenwaelder, T. D. P. Stack, Chem. Rev. 2004, 104, 1013.
- (2004) Chem. Rev. , vol.104 , pp. 1013
- Mirica, L.M.¹ Ottenwaelder, X.² Stack, T.D.P.³

7
- 0142019336
- T. D. P. Stack, Dalton Trans. 2003, 10, 1881.
- (2003) Dalton Trans. , vol.10 , pp. 1881
- Stack, T.D.P.¹

8
- 0000200878
- K. A. Magnus, H. Ton-That, J. E. Carpenter, Chem. Rev. 1994, 94, 727.
- (1994) Chem. Rev. , vol.94 , pp. 727
- Magnus, K.A.¹ Ton-That, H.² Carpenter, J.E.³

9
- 0027981519
- K. A. Magnus, B. Hazes, H. Ton-That, C. Bonaventura, J. Bonaventura, W. G. L. Hol, Protein Struct. Funct. Bioinformatics 1994, 19, 302.
- (1994) Protein Struct. Funct. Bioinformatics , vol.19 , pp. 302
- Magnus, K.A.¹ Hazes, B.² Ton-That, H.³ Bonaventura, C.⁴ Bonaventura, J.⁵ Hol, W.G.L.⁶

10
- 79959386984
- M. Rolff, J. Schottenheim, H. Decker, F. Tuczek, Chem. Soc. Rev. 2011, 40, 4077.
- (2011) Chem. Soc. Rev. , vol.40 , pp. 4077
- Rolff, M.¹ Schottenheim, J.² Decker, H.³ Tuczek, F.⁴

11
- 33748960159
- R. R. Jacobson, Z. Tyeklar, K. D. Karlin, S. Liu, J. Zubieta, J. Am. Chem. Soc. 1988, 110, 3690.
- (1988) J. Am. Chem. Soc. , vol.110 , pp. 3690
- Jacobson, R.R.¹ Tyeklar, Z.² Karlin, K.D.³ Liu, S.⁴ Zubieta, J.⁵

12
- 0000623742
- A. G. Blackman, W. B. Tolman, Struct. Bond. 2000, 97, 179.
- (2000) Struct. Bond. , vol.97 , pp. 179
- Blackman, A.G.¹ Tolman, W.B.²

13
- 1542288709
- E. A. Lewis, W. B. Tolman, Chem. Rev. 2004, 104, 1047.
- (2004) Chem. Rev. , vol.104 , pp. 1047
- Lewis, E.A.¹ Tolman, W.B.²

14
- 0030005669
- J. A. Halfen, S. Mahapatra, E. C. Wilkinson, S. Kaderli, V. G. Young, Jr., L. Que, Jr., A. D. Zuberbühler, W. B. Tolman, Science 1996, 271, 1397.
- (1996) Science , vol.271 , pp. 1397
- Halfen, J.A.¹ Mahapatra, S.² Wilkinson, E.C.³ Kaderli, S.⁴ Young, Jr.V.G.⁵ Que Jr., L.⁶ Zuberbühler, A.D.⁷ Tolman, W.B.⁸

15
- 33644804094
- C. J. Cramer, M. Wloch, P. Piecuch, C. Puzzarini, L. Gagliardi, J. Phys. Chem. A 2006, 110, 1991.
- (2006) J. Phys. Chem. A , vol.110 , pp. 1991
- Cramer, C.J.¹ Wloch, M.² Piecuch, P.³ Puzzarini, C.⁴ Gagliardi, L.⁵

16
- 0033544352
- M. J. Henson, P. Mukherjee, D. E. Root, T. D. P. Stack, E. I. Solomon, J. Am. Chem. Soc. 1999, 121, 10332.
- (1999) J. Am. Chem. Soc. , vol.121 , pp. 10332
- Henson, M.J.¹ Mukherjee, P.² Root, D.E.³ Stack, T.D.P.⁴ Solomon, E.I.⁵

17
- 21344458566
- L. M. Mirica, M. Vance, D. J. Rudd, B. Hedman, K. O. Hodgson, E. I. Solomon, T. D. P. Stack, Science 2005, 308, 1890.
- (2005) Science , vol.308 , pp. 1890
- Mirica, L.M.¹ Vance, M.² Rudd, D.J.³ Hedman, B.⁴ Hodgson, K.O.⁵ Solomon, E.I.⁶ Stack, T.D.P.⁷

18
- 84962346015
- J. L. Lewin, D. E. Heppner, C. J. Cramer, J. Biol. Inorg. Chem. 2007, 12, 1221.
- (2007) J. Biol. Inorg. Chem. , vol.12 , pp. 1221
- Lewin, J.L.¹ Heppner, D.E.² Cramer, C.J.³

19
- 60649114324
- B. F. Gherman, C. J. Cramer, Coord. Chem. Rev. 2009, 253, 723.
- (2009) Coord. Chem. Rev. , vol.253 , pp. 723
- Gherman, B.F.¹ Cramer, C.J.²

20
- 0035965697
- P. E. M. Siegbahn, M. Wirstam, J. Am. Chem. Soc. 2001, 123, 11819.
- (2001) J. Am. Chem. Soc. , vol.123 , pp. 11819
- Siegbahn, P.E.M.¹ Wirstam, M.²

21
- 0038171471
- P. E. M. Siegbahn, J. Biol. Inorg. Chem. 2003, 8, 577.
- (2003) J. Biol. Inorg. Chem. , vol.8 , pp. 577
- Siegbahn, P.E.M.¹

22
- 33746218430
- P. E. M. Siegbahn, J. Biol. Inorg. Chem. 2006, 11, 695.
- (2006) J. Biol. Inorg. Chem. , vol.11 , pp. 695
- Siegbahn, P.E.M.¹

23
- 35348864875
- M. Güell, P. E. M. Siegbahn, J. Biol. Inorg. Chem. 2007, 12, 1251.
- (2007) J. Biol. Inorg. Chem. , vol.12 , pp. 1251
- Güell, M.¹ Siegbahn, P.E.M.²

24
- 58149147161
- P. E. M. Siegbahn, M. R. A. Blomberg, J. Phys. Chem. A 2008, 112, 12772.
- (2008) J. Phys. Chem. A , vol.112 , pp. 12772
- Siegbahn, P.E.M.¹ Blomberg, M.R.A.²

25
- 69949158121
- B. T. Op't Holt, M. A. Vance, L. M. Mirica, D. E. Heppner, T. D. P. Stack, E. I. Solomon, J. Am. Chem. Soc. 2009, 131, 6421.
- (2009) J. Am. Chem. Soc. , vol.131 , pp. 6421
- Op'T Holt, B.T.¹ Vance, M.A.² Mirica, L.M.³ Heppner, D.E.⁴ Stack, T.D.P.⁵ Solomon, E.I.⁶

26
- 66149121927
- A. Poater, L. Cavallo, Inorg. Chem. 2009, 48, 4062.
- (2009) Inorg. Chem. , vol.48 , pp. 4062
- Poater, A.¹ Cavallo, L.²

27
- 73049092095
- T. Saito, Y. Kataoka, Y. Nakanishi, T. Matsui, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi, Int. J. Quantum Chem. 2009, 109, 3649.
- (2009) Int. J. Quantum Chem. , vol.109 , pp. 3649
- Saito, T.¹ Kataoka, Y.² Nakanishi, Y.³ Matsui, T.⁴ Kitagawa, Y.⁵ Kawakami, T.⁶ Okumura, M.⁷ Yamaguchi, K.⁸

28
- 68849129108
- Y. Takano, K. Koizumi, H. Nakamura, Inorg. Chim. Acta 2009, 362, 4578.
- (2009) Inorg. Chim. Acta , vol.362 , pp. 4578
- Takano, Y.¹ Koizumi, K.² Nakamura, H.³

29
- 58849159102
- M. Güell, J. M. Luis, M. Sola, P. E. M. Siegbahn, J. Biol. Inorg. Chem. 2009, 14, 229.
- (2009) J. Biol. Inorg. Chem. , vol.14 , pp. 229
- Güell, M.¹ Luis, J.M.² Sola, M.³ Siegbahn, P.E.M.⁴

30
- 76049093677
- T. Saito, Y. Kataoka, Y. Nakanishi, T. Matsui, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi, Chem. Phys. 2010, 368, 1.
- (2010) Chem. Phys. , vol.368 , pp. 1
- Saito, T.¹ Kataoka, Y.² Nakanishi, Y.³ Matsui, T.⁴ Kitagawa, Y.⁵ Kawakami, T.⁶ Okumura, M.⁷ Yamaguchi, K.⁸

31
- 61749101090
- S. Herres-Pawlis, P. Verma, R. Haase, P. Kang, C. T. Lyons, E. C. Wasinger, U. Flörke, G. Henkel, T. D. P. Stack, J. Am. Chem. Soc. 2009, 131, 1154.
- (2009) J. Am. Chem. Soc. , vol.131 , pp. 1154
- Herres-Pawlis, S.¹ Verma, P.² Haase, R.³ Kang, P.⁴ Lyons, C.T.⁵ Wasinger, E.C.⁶ Flörke, U.⁷ Henkel, G.⁸ Stack, T.D.P.⁹

32
- 78650239137
- P. Kang, E. Bobyr, J. Dustman, K. O. Hodgson, B. Hedman, E. I. Solomon, T. D. P. Stack, Inorg. Chem. 2010, 49, 11030.
- (2010) Inorg. Chem. , vol.49 , pp. 11030
- Kang, P.¹ Bobyr, E.² Dustman, J.³ Hodgson, K.O.⁴ Hedman, B.⁵ Solomon, E.I.⁶ Stack, T.D.P.⁷

33
- 79955903984
- D. G. Liakos, F. Neese, J. Chem. Theor. Comput. 2011. 7, 1511.
- (2011) J. Chem. Theor. Comput. , vol.7 , pp. 1511
- Liakos, D.G.¹ Neese, F.²

34
- 84962449543
- F. Neese, J. Biol. Inorg. Chem. 2006, 11, 702.
- (2006) J. Biol. Inorg. Chem. , vol.11 , pp. 702
- Neese, F.¹

35
- 26444487591
- M. F. Rode, H.-J. Werner, Theor. Chem. Acc. 2005, 114, 309.
- (2005) Theor. Chem. Acc. , vol.114 , pp. 309
- Rode, M.F.¹ Werner, H.-J.²

36
- 0002687567
- M. Flock, K. Pierloot, J. Phys. Chem. A 1999, 103, 95.
- (1999) J. Phys. Chem. A , vol.103 , pp. 95
- Flock, M.¹ Pierloot, K.²

37
- 1642334796
- P. E. M. Siegbahn, Faraday Discuss. 2003, 124, 289.
- (2003) Faraday Discuss. , vol.124 , pp. 289
- Siegbahn, P.E.M.¹

38
- 80051548928
- F. Neese, D. G. Liakos, S. Ye, J. Biol. Inorg. Chem. 2011, 16, 821.
- (2011) J. Biol. Inorg. Chem. , vol.16 , pp. 821
- Neese, F.¹ Liakos, D.G.² Ye, S.³

39
- 0036057017
- G. Onida, L. Reining, A. Rubio, Rev. Mod. Phys. 2002, 74, 601.
- (2002) Rev. Mod. Phys. , vol.74 , pp. 601
- Onida, G.¹ Reining, L.² Rubio, A.³

40
- 67749120522
- T. Stein, L. Kronik, R. Baer, J. Am. Chem. Soc 2009, 131, 2818.
- (2009) J. Am. Chem. Soc , vol.131 , pp. 2818
- Stein, T.¹ Kronik, L.² Baer, R.³

41
- 84865237018
- P. Dev, S. Agrawal, N. J. English, J. Chem. Phys. 2012, 136, 224301.
- (2012) J. Chem. Phys. , vol.136 , pp. 224301
- Dev, P.¹ Agrawal, S.² English, N.J.³

42
- 0003398526
- Springer-Verlag: Berlin
- R. M. Dreizler, E. K. U. Gross, Density Functional Theory; Springer-Verlag: Berlin, 1990.
- (1990) Density Functional Theory
- Dreizler, R.M.¹ Gross, E.K.U.²

43
- 0346394774
- M. Preuss, W. G. Schmidt, K. Seino, J. Furthmüller, F. Bechstedt, J. Comput. Chem. 2004, 25, 112.
- (2004) J. Comput. Chem. , vol.25 , pp. 112
- Preuss, M.¹ Schmidt, W.G.² Seino, K.³ Furthmüller, J.⁴ Bechstedt, F.⁵

44
- 44349189214
- A. Hermann, W. G. Schmidt, P. Schwerdtfeger, Phys. Rev. Lett. 2008, 100, 207403.
- (2008) Phys. Rev. Lett. , vol.100 , pp. 207403
- Hermann, A.¹ Schmidt, W.G.² Schwerdtfeger, P.³

45
- 79951544542
- T. Kowalczyk, S. R. Yost, T, van Voorhis, J. Chem. Phys. 2011, 134, 054128.
- (2011) J. Chem. Phys. , vol.134 , pp. 054128
- Kowalczyk, T.¹ Yost, S.R.² Van Voorhis, T.³

46
- 0001754040
- L. Hedin, Phys. Rev. 1965, 139, A769.
- (1965) Phys. Rev. , vol.139
- Hedin, L.¹

47
- 22144469121
- In Solid State Physics, H. Ehrenreich, F. Seitz, D. Turnball, Eds.; Academic, New York, p
- L. Hedin, S. Lundqvist, In Solid State Physics, Vol. 23;, H. Ehrenreich, F. Seitz, D. Turnball, Eds.; Academic, New York, 1969; p. 1.
- (1969) , vol.23 , pp. 1
- Hedin, L.¹ Lundqvist, S.²

48
- 25544479230
- M. S. Hybertsen, S. G. Louie, Phys. Rev. B 1986, 34, 5390.
- (1986) Phys. Rev. B , vol.34 , pp. 5390
- Hybertsen, M.S.¹ Louie, S.G.²

49
- 0002328796
- In Festkörperprobleme/Advances in Solid State Physics, U. Rössler, Ed.; Vieweg, Braunschweig/Wiesbaden, p
- F. Bechstedt, In Festkörperprobleme/Advances in Solid State Physics, Vol. 32;, U. Rössler, Ed.; Vieweg, Braunschweig/Wiesbaden, 1992; p. 161.
- (1992) , vol.32 , pp. 161
- Bechstedt, F.¹

50
- 1542388160
- F. Aryasetiawan, O. Gunnarsson, Rep. Prog. Phys. 1998, 61, 237.
- (1998) Rep. Prog. Phys. , vol.61 , pp. 237
- Aryasetiawan, F.¹ Gunnarsson, O.²

51
- 0012050648
- In Solid State Physics: Advances in Research and Applications, H. Ehrenreich, F. Spaepen, Ed.; Academic, San Diego, p
- W. G. Aulbur, L. Jonsson, J. W. Wilkins, In Solid State Physics: Advances in Research and Applications, Vol. 54;, H. Ehrenreich, F. Spaepen, Ed.; Academic, San Diego, 2000; p. 1.
- (2000) , vol.54 , pp. 1
- Aulbur, W.G.¹ Jonsson, L.² Wilkins, J.W.³

52
- 11744322252
- M. Rohlfing, S. G. Louie, Phys. Rev. Lett. 1998, 80, 3320.
- (1998) Phys. Rev. Lett. , vol.80 , pp. 3320
- Rohlfing, M.¹ Louie, S.G.²

53
- 0037304524
- W. G. Schmidt, S. Glutsch, P. H. Hahn, F. Bechstedt, Phys. Rev. B 2003, 67, 085307.
- (2003) Phys. Rev. B , vol.67 , pp. 085307
- Schmidt, W.G.¹ Glutsch, S.² Hahn, P.H.³ Bechstedt, F.⁴

54
- 0032070791
- S. Albrecht, L. Reining, R. DelSole, G. Onida, Phys. Rev. Lett. 1998, 80, 4510.
- (1998) Phys. Rev. Lett. , vol.80 , pp. 4510
- Albrecht, S.¹ Reining, L.² Delsole, R.³ Onida, G.⁴

55
- 0001276449
- L. X. Benedict, E. L. Shirley, R. B. Bohn, Phys. Rev. Lett. 1998, 80, 4514.
- (1998) Phys. Rev. Lett. , vol.80 , pp. 4514
- Benedict, L.X.¹ Shirley, E.L.² Bohn, R.B.³

56
- 37749029373
- W. G. Schmidt, M. Albrecht, S. Wippermann, S. Blankenburg, E. Rauls, F. Fuchs, C. Rödl, J. Furthmüller, A. Hermann, Phys. Rev. B 2008, 77, 035106.
- (2008) Phys. Rev. B , vol.77 , pp. 035106
- Schmidt, W.G.¹ Albrecht, M.² Wippermann, S.³ Blankenburg, S.⁴ Rauls, E.⁵ Fuchs, F.⁶ Rödl, C.⁷ Furthmüller, J.⁸ Hermann, A.⁹

57
- 15744364543
- M. Rohlfing, S. G. Louie, Phys. Rev. Lett. 1999, 83, 856.
- (1999) Phys. Rev. Lett. , vol.83 , pp. 856
- Rohlfing, M.¹ Louie, S.G.²

58
- 0037033415
- P. H. Hahn, W. G. Schmidt, F. Bechstedt, Phys. Rev. Lett. 2001, 88, 016402.
- (2001) Phys. Rev. Lett. , vol.88 , pp. 016402
- Hahn, P.H.¹ Schmidt, W.G.² Bechstedt, F.³

59
- 22944466076
- K. Hummer, C. Ambrosch-Draxl, G. Bussi, A. Ruini, M. J. Caldas, E. Molinari, R. Laskowski, N. E. Christensen, phys. Stat. Sol. B 2005, 242, 1754.
- (2005) Phys. Stat. Sol. B , vol.242 , pp. 1754
- Hummer, K.¹ Ambrosch-Draxl, C.² Bussi, G.³ Ruini, A.⁴ Caldas, M.J.⁵ Molinari, E.⁶ Laskowski, R.⁷ Christensen, N.E.⁸

60
- 18044388359
- P. H. Hahn, W. G. Schmidt, K. Seino, M. Preuss, F. Bechstedt, J. Bernholc, Phys. Rev. Lett. 2005, 94, 037404.
- (2005) Phys. Rev. Lett. , vol.94 , pp. 037404
- Hahn, P.H.¹ Schmidt, W.G.² Seino, K.³ Preuss, M.⁴ Bechstedt, F.⁵ Bernholc, J.⁶

61
- 33644525957
- P. H. Hahn, W. G. Schmidt, F. Bechstedt, Phys. Rev. B 2005, 72, 245425.
- (2005) Phys. Rev. B , vol.72 , pp. 245425
- Hahn, P.H.¹ Schmidt, W.G.² Bechstedt, F.³

62
- 77954754222
- Y. Ma, M. Rohlfing, C. Molteni, Phys. Rev. B 2009, 80, 241405.
- (2009) Phys. Rev. B , vol.80 , pp. 241405
- Ma, Y.¹ Rohlfing, M.² Molteni, C.³

63
- 72049117916
- C. Ambrosch-Draxl, D. Nabok, P. Puschnig, C. Meisenbichler, New J. Phys. 2009, 11, 125010.
- (2009) New J. Phys. , vol.11 , pp. 125010
- Ambrosch-Draxl, C.¹ Nabok, D.² Puschnig, P.³ Meisenbichler, C.⁴

64
- 79960626262
- J. M. Garcia-Lastra, K. S. Thygesen, Phys. Rev. Lett 2011, 106, 187402.
- (2011) Phys. Rev. Lett , vol.106 , pp. 187402
- Garcia-Lastra, J.M.¹ Thygesen, K.S.²

65
- 80555154301
- X. Blase, C. Attaccalite, Appl. Phys. Lett. 2011, 99, 171909.
- (2011) Appl. Phys. Lett. , vol.99 , pp. 171909
- Blase, X.¹ Attaccalite, C.²

66
- 84860280489
- A. Riefer, E. Rauls, W. G. Schmidt, J. Eberhard, I. Stoll, J. Mattay, Phys. Rev. B 2012, 85, 165202.
- (2012) Phys. Rev. B , vol.85 , pp. 165202
- Riefer, A.¹ Rauls, E.² Schmidt, W.G.³ Eberhard, J.⁴ Stoll, I.⁵ Mattay, J.⁶

67
- 80054755088
- A. M. Conte, L. Guidoni, R. Del Sole, O. Pulci, Chem. Phys. Lett. 2011, 515, 290.
- (2011) Chem. Phys. Lett. , vol.515 , pp. 290
- Conte, A.M.¹ Guidoni, L.² Del Sole, R.³ Pulci, O.⁴

68
- 84863338482
- B. Baumeier, D. Andrienko, Y. Ma, M. Rohlfing, J. Chem. Theory Comput. 2012, 8, 997.
- (2012) J. Chem. Theory Comput. , vol.8 , pp. 997
- Baumeier, B.¹ Andrienko, D.² Ma, Y.³ Rohlfing, M.⁴

69
- 84865083358
- B. Baumeier, D. Andrienko, M. Rohlfing, J. Chem. Theory Comput. 2012, 8, 2790.
- (2012) J. Chem. Theory Comput. , vol.8 , pp. 2790
- Baumeier, B.¹ Andrienko, D.² Rohlfing, M.³

70
- 0037080728
- E. K. Chang, E. L. Shirley, Z. H. Levine, Phys. Rev. B 2001, 65, 035205.
- (2001) Phys. Rev. B , vol.65 , pp. 035205
- Chang, E.K.¹ Shirley, E.L.² Levine, Z.H.³

71
- 33344471451
- R. Leitsmann, W. G. Schmidt, P. H. Hahn, F. Bechstedt, Phys. Rev. B 2005, 71, 195209.
- (2005) Phys. Rev. B , vol.71 , pp. 195209
- Leitsmann, R.¹ Schmidt, W.G.² Hahn, P.H.³ Bechstedt, F.⁴

72
- 23244460838
- J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, C. Fiolhais, Phys. Rev. B 1992, 46, 6671.
- (1992) Phys. Rev. B , vol.46 , pp. 6671
- Perdew, J.P.¹ Chevary, J.A.² Vosko, S.H.³ Jackson, K.A.⁴ Pederson, M.R.⁵ Singh, D.J.⁶ Fiolhais, C.⁷

73
- 0037799714
- J. Heyd, G. E. Scuseria, M. Ernzerhof, J. Chem. Phys. 2003, 118, 8207.
- (2003) J. Chem. Phys. , vol.118 , pp. 8207
- Heyd, J.¹ Scuseria, G.E.² Ernzerhof, M.³

74
- 0345491105
- C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785.
- (1988) Phys. Rev. B , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

75
- 0000189651
- A. D. Becke, J. Chem. Phys. 1993, 98, 5648.
- (1993) J. Chem. Phys. , vol.98 , pp. 5648
- Becke, A.D.¹

76
- 0002852963
- A. D. Becke, J. Comput. Chem. 1999, 20, 63.
- (1999) J. Comput. Chem. , vol.20 , pp. 63
- Becke, A.D.¹

77
- 3142771297
- T. Yanai, D. P. Tew, N. C. Handy, Chem. Phys. Lett. 2004, 393, 51.
- (2004) Chem. Phys. Lett. , vol.393 , pp. 51
- Yanai, T.¹ Tew, D.P.² Handy, N.C.³

78
- 0030190741
- G. Kresse, J. Furthmüller, Comput. Mater. Sci. 1996, 6, 15.
- (1996) Comput. Mater. Sci. , vol.6 , pp. 15
- Kresse, G.¹ Furthmüller, J.²

80
- 25744460922
- P. E. Blöchl, Phys. Rev. B 1994, 50, 17953.
- (1994) Phys. Rev. B , vol.50 , pp. 17953
- Blöchl, P.E.¹

81
- 0011236321
- G. Kresse, D. Joubert, Phys. Rev. B 1999, 59, 1758.
- (1999) Phys. Rev. B , vol.59 , pp. 1758
- Kresse, G.¹ Joubert, D.²

82
- 84961980477
- J. Tomasi, B. Mennucci, R. Cammi, Chem. Rev. 2005, 105, 2999.
- (2005) Chem. Rev. , vol.105 , pp. 2999
- Tomasi, J.¹ Mennucci, B.² Cammi, R.³

83
- 84962384533
- J. L. Fattebert, F. Gygi, Int. J. Quantum Chem. 2003, 93, 139.
- (2003) Int. J. Quantum Chem. , vol.93 , pp. 139
- Fattebert, J.L.¹ Gygi, F.²

84
- 84857241835
- O. Andreussi, I. Dabo, N. Marzari, J. Chem. Phys. 2012, 136, 064102.
- (2012) J. Chem. Phys. , vol.136 , pp. 064102
- Andreussi, O.¹ Dabo, I.² Marzari, N.³

85
- 33745784821
- M. Shishkin, G. Kresse, Phys. Rev. B 2006, 74, 035101.
- (2006) Phys. Rev. B , vol.74 , pp. 035101
- Shishkin, M.¹ Kresse, G.²

86
- 0032533083
- R. E. Stratman, G. E. Scuseria, M. J. Frisch, J. Chem. Phys. 1998, 109, 8218.
- (1998) J. Chem. Phys. , vol.109 , pp. 8218
- Stratman, R.E.¹ Scuseria, G.E.² Frisch, M.J.³

87
- 34547647945
- G. Scalmani, M. J. Frisch, B. Mennucci, J. Tomasi, R. Cammi, V. Barone, J. Chem. Phys. 2006, 124, 094107.
- (2006) J. Chem. Phys. , vol.124 , pp. 094107
- Scalmani, G.¹ Frisch, M.J.² Mennucci, B.³ Tomasi, J.⁴ Cammi, R.⁵ Barone, V.⁶

88
- 36149024906
- H. Ehrenreich, M. H. Cohen, Phys. Rev. 1959, 115, 786.
- (1959) Phys. Rev. , vol.115 , pp. 786
- Ehrenreich, H.¹ Cohen, M.H.²

89
- 36149012924
- S. L. Adler, Phys. Rev. 1962, 126, 413.
- (1962) Phys. Rev. , vol.126 , pp. 413
- Adler, S.L.¹

90
- 0002237407
- N. Wiser, Phys. Rev. 1963, 129, 62.
- (1963) Phys. Rev. , vol.129 , pp. 62
- Wiser, N.¹

91
- 33144466298
- M. Gajdos, K. Hummer, G. Kresse, J. Furthmüller, F. Bechstedt, Phys. Rev. B 2006, 73, 045112.
- (2006) Phys. Rev. B , vol.73 , pp. 045112
- Gajdos, M.¹ Hummer, K.² Kresse, G.³ Furthmüller, J.⁴ Bechstedt, F.⁵

92
- 12344329971
- V. Olevano, L. Reining, Phys. Rev. Lett. 2001, 86, 5962.
- (2001) Phys. Rev. Lett. , vol.86 , pp. 5962
- Olevano, V.¹ Reining, L.²

93
- 0026945539
- F. Bechstedt, R. Del Sole, G. Cappellini, L. Reining, Solid State Commun. 1992, 84, 765.
- (1992) Solid State Commun. , vol.84 , pp. 765
- Bechstedt, F.¹ Del Sole, R.² Cappellini, G.³ Reining, L.⁴

94
- 80052451510
- A. Riefer, F. Fuchs, C. Rödl, A. Schleife, F. Bechstedt, R. Goldhahn, Phys. Rev. B 2011, 84, 075218.
- (2011) Phys. Rev. B , vol.84 , pp. 075218
- Riefer, A.¹ Fuchs, F.² Rödl, C.³ Schleife, A.⁴ Bechstedt, F.⁵ Goldhahn, R.⁶

95
- 49249133799
- F. Fuchs, C. Rödl, A. Schleife, F. Bechstedt, Phys. Rev. B 2008, 78, 085103.
- (2008) Phys. Rev. B , vol.78 , pp. 085103
- Fuchs, F.¹ Rödl, C.² Schleife, A.³ Bechstedt, F.⁴

96
- 0037141315
- A. Ruini, M. J. Caldas, G. Bussi, E. Molinari, Phys. Rev. Lett. 2002, 88, 206403.
- (2002) Phys. Rev. Lett. , vol.88 , pp. 206403
- Ruini, A.¹ Caldas, M.J.² Bussi, G.³ Molinari, E.⁴

97
- 68949093910
- M. Grüning, A. Marini, X. Gonze, Nano Lett. 2009, 9, 2820.
- (2009) Nano Lett. , vol.9 , pp. 2820
- Grüning, M.¹ Marini, A.² Gonze, X.³

98
- 0037444696
- R. L. Martin, J. Chem. Phys. 2003, 118, 4775.
- (2003) J. Chem. Phys. , vol.118 , pp. 4775
- Martin, R.L.¹

99
- 0034684213
- V. Mahadevan, M. J. Henson, E. I. Solomon, T. D. P. Stack, J. Am. Chem. Soc. 2000, 122, 10249.
- (2000) J. Am. Chem. Soc. , vol.122 , pp. 10249
- Mahadevan, V.¹ Henson, M.J.² Solomon, E.I.³ Stack, T.D.P.⁴

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.