SCOPUS 정보 검색 플랫폼

Volumn 34, Issue 12, 2013, Pages 987-1004

Electronic structure of the S1 state in methylcobalamin: Insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations

(8) Kornobis, Karina a Kumar, Neeraj a Lodowski, Piotr b Jaworska, Maria b Piecuch, Piotr c Lutz, Jesse J c Wong, Bryan M d Kozlowski, Pawel M a

a UNIVERSITY OF LOUISVILLE (United States)

b UNIVERSITY OF SILESIA (Poland)

c MICHIGAN STATE UNIVERSITY (United States)

d SANDIA NATIONAL LABORATORIES (United States)

Author keywords

complete active space self consistent field; equation of motion coupled cluster singles and doubles; excited states; methylcobalamin; second order multiconfigurational quasi degenerate perturbation theory; time dependent density functional theory

Indexed keywords

ABSORPTION SPECTROSCOPY; CALCULATIONS; CHARGE TRANSFER; CLUSTER ANALYSIS; DICHROISM; ELECTRONIC STRUCTURE; EQUATIONS OF MOTION; EXCITED STATES; NUMERICAL METHODS; PERTURBATION TECHNIQUES; POLYMER FILMS; QUANTUM CHEMISTRY;

COMPLETE ACTIVE SPACE SELF CONSISTENT FIELDS; EQUATION OF MOTION COUPLED CLUSTERS; METHYLCOBALAMIN; PERTURBATION THEORY; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

DENSITY FUNCTIONAL THEORY;

CYANOCOBALAMIN; DRUG DERIVATIVE; MECOBALAMIN;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; QUANTUM THEORY;

ELECTRONS; MOLECULAR STRUCTURE; QUANTUM THEORY; VITAMIN B 12;

EID: 84874024887 PISSN: 01928651 EISSN: 1096987X Source Type: Journal
DOI: 10.1002/jcc.23204 Document Type: Article

Times cited : (57)

References (124)

1
- 84855620601
- D. Dolphin, Ed. Wiley-Interscience, New York
- 12; Wiley-Interscience, New York, 1982.
- (1982) 12

2
- 0031104774
- R. Banerjee, Chem. Biol. 1997, 4, 175.
- (1997) Chem. Biol. , vol.4 , pp. 175
- Banerjee, R.¹

3
- 0030990682
- M. L. Ludwig, R. G. Matthews, Annu. Rev. Biochem. 1997, 66, 269.
- (1997) Annu. Rev. Biochem. , vol.66 , pp. 269
- Ludwig, M.L.¹ Matthews, R.G.²

4
- 84855618590
- B. Kräutler, D. Arigoni, B. T. Golding, Eds. Wiley-VCH: New York
- 12 Proteins; Wiley-VCH: New York, 1998.
- (1998) 12 Proteins

5
- 0001167603
- In; J. Reedijk, E. Bouwman, Eds.; Marcel Dekker: New York
- L. G. Marzilli, In Bioinorganic Catalysis;, J. Reedijk, E. Bouwman, Eds.; Marcel Dekker: New York, 1999; pp. 423-468.
- (1999) Bioinorganic Catalysis , pp. 423-468
- Marzilli, L.G.¹

6
- 33846687336
- John Wiley & Sons: New York
- 12; John Wiley & Sons: New York, 1999.
- (1999) 12
- Banerjee, R.¹

7
- 0033624272
- T. Toraya, Cell. Mol. Life Sci. 2000, 57, 106.
- (2000) Cell. Mol. Life Sci. , vol.57 , pp. 106
- Toraya, T.¹

8
- 0035967504
- R. Banerjee, Biochemistry 2001, 40, 6191.
- (2001) Biochemistry , vol.40 , pp. 6191
- Banerjee, R.¹

9
- 0034860912
- R. G. Matthews, Acc. Chem. Res. 2001, 34, 681.
- (2001) Acc. Chem. Res. , vol.34 , pp. 681
- Matthews, R.G.¹

10
- 0041766196
- R. Banerjee, S. W. Ragsdale, Annu. Rev. Biochem. 2003, 72, 209.
- (2003) Annu. Rev. Biochem. , vol.72 , pp. 209
- Banerjee, R.¹ Ragsdale, S.W.²

11
- 0037899473
- R. Banerjee, Chem. Rev. 2003, 103, 2083.
- (2003) Chem. Rev. , vol.103 , pp. 2083
- Banerjee, R.¹

12
- 0037560995
- T. Toraya, Chem. Rev. 2003, 103, 2095.
- (2003) Chem. Rev. , vol.103 , pp. 2095
- Toraya, T.¹

13
- 21844449665
- K. L. Brown, Chem. Rev. 2005, 105, 2075.
- (2005) Chem. Rev. , vol.105 , pp. 2075
- Brown, K.L.¹

14
- 33646936039
- L. Randaccio, S. Geremia, G. Nardin, J. Wuerges, Coord. Chem. Rev. 2006, 250, 1332.
- (2006) Coord. Chem. Rev. , vol.250 , pp. 1332
- Randaccio, L.¹ Geremia, S.² Nardin, G.³ Wuerges, J.⁴

15
- 33846786425
- L. Randaccio, S. Geremia, J. Wuerges, J. Organomet. Chem. 2007, 692, 1198.
- (2007) J. Organomet. Chem. , vol.692 , pp. 1198
- Randaccio, L.¹ Geremia, S.² Wuerges, J.³

16
- 57649094924
- R. G. Matthews, M. Koutmos, S. Datta, Curr. Opin. Struct. Biol. 2008, 18, 658.
- (2008) Curr. Opin. Struct. Biol. , vol.18 , pp. 658
- Matthews, R.G.¹ Koutmos, M.² Datta, S.³

17
- 77952813162
- L. Randaccio, S. Geremia, N. Demitri, J. Wuerges, Trends Inorg. Chem. 2009, 11, 1.
- (2009) Trends Inorg. Chem. , vol.11 , pp. 1
- Randaccio, L.¹ Geremia, S.² Demitri, N.³ Wuerges, J.⁴

18
- 77949846558
- A. Sigel, H. Sigel, R. K. O. Sigel, Eds.; Royal Society of Chemistry: Cambridge, UK
- R. G. Matthews, In Metal Ions in Life Sciences, Vol. 6;, A. Sigel, H. Sigel, R. K. O. Sigel, Eds.; Royal Society of Chemistry: Cambridge, UK, 2009; pp. 53-114.
- (2009) Metal Ions in Life Sciences , vol.6 , pp. 53-114
- Matthews, R.G.¹

19
- 77952803052
- L. Randaccio, S. Geremia, N. Demitri, J. Wuerges, Molecules 2010, 15, 3228.
- (2010) Molecules , vol.15 , pp. 3228
- Randaccio, L.¹ Geremia, S.² Demitri, N.³ Wuerges, J.⁴

20
- 0014103947
- R. A. Firth, H. A. O. Hill, J. M. Pratt, R. J. P. Williams, W. R. Jacson, Biochemistry 1967, 6, 2178.
- (1967) Biochemistry , vol.6 , pp. 2178
- Firth, R.A.¹ Hill, H.A.O.² Pratt, J.M.³ Williams, R.J.P.⁴ Jacson, W.R.⁵

21
- 84875910102
- In, D. Dolphin, Ed., Wiley-Interscience: New York
- 12, Chapter 11;, D. Dolphin, Ed., Wiley-Interscience: New York, 1982, pp. 393-430.
- (1982) 12 , pp. 393-430
- Giannotti, C.¹

22
- 0002621014
- In, R. Banerjee, Ed.; John Wiley & Sons: New York
- 12, Chapter 5;, R. Banerjee, Ed.; John Wiley & Sons: New York, 1999; pp. 113-164.
- (1999) 12 , pp. 113-164
- Pratt, J.M.¹

23
- 0001453557
- P. Day, Theor. Chim. Acta, 1967, 7, 328.
- (1967) Theor. Chim. Acta , vol.7 , pp. 328
- Day, P.¹

24
- 0345668071
- P. Day, Coord. Chem. Rev., 1967, 2, 109.
- (1967) Coord. Chem. Rev. , vol.2 , pp. 109
- Day, P.¹

25
- 0000708130
- P. O. Offenhartz, B. H. Offenhartz, M. M. Fung, J. Am. Chem. Soc. 1970, 92, 2966.
- (1970) J. Am. Chem. Soc. , vol.92 , pp. 2966
- Offenhartz, P.O.¹ Offenhartz, B.H.² Fung, M.M.³

26
- 0013798593
- J. I. Toohey, Proc. Natl. Acad. Sci. USA 1965, 54, 934.
- (1965) Proc. Natl. Acad. Sci. USA , vol.54 , pp. 934
- Toohey, J.I.¹

27
- 0038295926
- T. R. Stich, A. J. Brooks, N. R. Buan, T. C. Brunold, J. Am. Chem. Soc. 2003, 125, 5897.
- (2003) J. Am. Chem. Soc. , vol.125 , pp. 5897
- Stich, T.R.¹ Brooks, A.J.² Buan, N.R.³ Brunold, T.C.⁴

28
- 3543116192
- T. R. Stich, N. R. Buan, T. C. Brunold, J. Am. Chem. Soc. 2004, 126, 9735.
- (2004) J. Am. Chem. Soc. , vol.126 , pp. 9735
- Stich, T.R.¹ Buan, N.R.² Brunold, T.C.³

29
- 33746064863
- M. D. Liptak, T. C. Brunold, J. Am. Chem. Soc. 2006, 128, 9144.
- (2006) J. Am. Chem. Soc. , vol.128 , pp. 9144
- Liptak, M.D.¹ Brunold, T.C.²

30
- 60649096460
- T. C. Brunold, K. S. Conrad, M. D. Liptak, K. Park, Coord. Chem. Rev. 2009, 253, 779.
- (2009) Coord. Chem. Rev. , vol.253 , pp. 779
- Brunold, T.C.¹ Conrad, K.S.² Liptak, M.D.³ Park, K.⁴

31
- 0012597289
- E. Runge, E. K. U. Gross, Phys. Rev. Lett. 1984, 52, 997.
- (1984) Phys. Rev. Lett. , vol.52 , pp. 997
- Runge, E.¹ Gross, E.K.U.²

32
- 0036322027
- E. J. Baerends, G. Ricciardi, A. Rosa, S. J. A. van Gisergen, Coord. Chem. Rev. 2002, 230, 5.
- (2002) Coord. Chem. Rev. , vol.230 , pp. 5
- Baerends, E.J.¹ Ricciardi, G.² Rosa, A.³ Van Gisergen, S.J.A.⁴

33
- 15944393779
- A. Rosa, G. Ricciardi, O. Gritsenko, E. J. Baerends, Struct. Bond. 2004, 112, 49.
- (2004) Struct. Bond. , vol.112 , pp. 49
- Rosa, A.¹ Ricciardi, G.² Gritsenko, O.³ Baerends, E.J.⁴

34
- 28544448728
- A. Dreuw, M. Head-Gordon, Chem. Rev. 2005, 105, 4009.
- (2005) Chem. Rev. , vol.105 , pp. 4009
- Dreuw, A.¹ Head-Gordon, M.²

35
- 33751325382
- A. Dreuw, ChemPhysChem 2006, 7, 2259.
- (2006) ChemPhysChem , vol.7 , pp. 2259
- Dreuw, A.¹

36
- 0035935302
- T. Andruniõw, P. M. Kozlowski, M. Z. Zgierski, J. Chem. Phys. 2001, 115, 7522.
- (2001) J. Chem. Phys. , vol.115 , pp. 7522
- Andruniõw, T.¹ Kozlowski, P.M.² Zgierski, M.Z.³

37
- 0043268925
- M. Jaworska, P. Lodowski, J. Mol. Struct. (THEOCHEM) 2003, 631, 209.
- (2003) J. Mol. Struct. (THEOCHEM) , vol.631 , pp. 209
- Jaworska, M.¹ Lodowski, P.²

38
- 0037422361
- M. Jaworska, G. Kozibut, P. Lodowski, J. Phys. Chem. A 2005, 107, 1339.
- (2005) J. Phys. Chem. A , vol.107 , pp. 1339
- Jaworska, M.¹ Kozibut, G.² Lodowski, P.³

39
- 0000189651
- A. D. Becke, J. Chem. Phys., 1993, 98, 5648.
- (1993) J. Chem. Phys. , vol.98 , pp. 5648
- Becke, A.D.¹

40
- 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

41
- 33750615773
- P. E. M. Siegbahn, T. Borowski, Acc. Chem. Res., 2006, 39, 729.
- (2006) Acc. Chem. Res. , vol.39 , pp. 729
- Siegbahn, P.E.M.¹ Borowski, T.²

42
- 0032557230
- L. A. Walker, II, J. T. Jarrett, N. A. Anderson, S. H. Pullen, R. G. Matthews, R. J. Sension, J. Am. Chem. Soc. 1998, 120, 3597.
- (1998) J. Am. Chem. Soc. , vol.120 , pp. 3597
- Walker, L.A.I.I.¹ Jarrett, J.T.² Anderson, N.A.³ Pullen, S.H.⁴ Matthews, R.G.⁵ Sension, R.J.⁶

43
- 0032578166
- L. A. Walker, II, J. J. Shiang, N. A. Anderson, S. H. Pullen, R. J. Sension, J. Am. Chem. Soc. 1998, 120, 7286.
- (1998) J. Am. Chem. Soc. , vol.120 , pp. 7286
- Walker, L.A.I.I.¹ Shiang, J.J.² Anderson, N.A.³ Pullen, S.H.⁴ Sension, R.J.⁵

44
- 0001405859
- J. J. Shiang, L. A. Walker, II, N. A. Anderson, A. G. Cole, R. J. Sension, J. Phys. Chem. B 1999, 103, 10532.
- (1999) J. Phys. Chem. B , vol.103 , pp. 10532
- Shiang, J.J.¹ Walker, L.A.I.I.² Anderson, N.A.³ Cole, A.G.⁴ Sension, R.J.⁵

45
- 0035819178
- L. M. Yoder, A. G. Cole, L. A. Walker, II, R. J. Sension, J. Phys. Chem. B 2001, 105, 12180.
- (2001) J. Phys. Chem. B , vol.105 , pp. 12180
- Yoder, L.M.¹ Cole, A.G.² Walker, L.A.I.I.³ Sension, R.J.⁴

46
- 0037160394
- A. G. Cole, L. M. Yoder, J. J. Shiang, N. A. Anderson, L. A. Walker, II, M. M. Banaszak Holl, R. J. Sension, J. Am. Chem. Soc. 2002, 124, 434.
- (2002) J. Am. Chem. Soc. , vol.124 , pp. 434
- Cole, A.G.¹ Yoder, L.M.² Shiang, J.J.³ Anderson, N.A.⁴ Walker, L.A.I.I.⁵ Banaszak Holl, M.M.⁶ Sension, R.J.⁷

47
- 26844439880
- R. J. Sension, D. A. Harris, A. Stickrath, A. G. Cole, C. C. Fox, E. N. G. Marsh, J. Phys. Chem. B 2005, 109, 18146.
- (2005) J. Phys. Chem. B , vol.109 , pp. 18146
- Sension, R.J.¹ Harris, D.A.² Stickrath, A.³ Cole, A.G.⁴ Fox, C.C.⁵ Marsh, E.N.G.⁶

48
- 28944450557
- R. J. Sension, D. A. Harris, A. G. Cole, J. Phys. Chem. B 2005, 109, 21954.
- (2005) J. Phys. Chem. B , vol.109 , pp. 21954
- Sension, R.J.¹ Harris, D.A.² Cole, A.G.³

49
- 31444452318
- J. J. Shiang, A. G. Cole, R. J. Sension, K. Hang, Y. Weng, J. S. Trommel, L. G. Marzilli, T. Lian, N. A. Anderson, J. Am. Chem. Soc. 2006, 128, 801.
- (2006) J. Am. Chem. Soc. , vol.128 , pp. 801
- Shiang, J.J.¹ Cole, A.G.² Sension, R.J.³ Hang, K.⁴ Weng, Y.⁵ Trommel, J.S.⁶ Marzilli, L.G.⁷ Lian, T.⁸ Anderson, N.A.⁹

50
- 34250835766
- D. A. Harris, A. B. Stickrath, E. C. Carroll, R. J. Sension, J. Am. Chem. Soc. 2007, 129, 7578.
- (2007) J. Am. Chem. Soc. , vol.129 , pp. 7578
- Harris, D.A.¹ Stickrath, A.B.² Carroll, E.C.³ Sension, R.J.⁴

51
- 77957123997
- J. Peng, K. C. Tang, K. McLoughlin, Y. Yang, D. Forgach, R. J. Sension, J. Phys. Chem. B 2010, 114, 12398.
- (2010) J. Phys. Chem. B , vol.114 , pp. 12398
- Peng, J.¹ Tang, K.C.² McLoughlin, K.³ Yang, Y.⁴ Forgach, D.⁵ Sension, R.J.⁶

52
- 0141959727
- K. P. Jensen, U. Ryde, J. Phys. Chem. A 2003, 107, 7539.
- (2003) J. Phys. Chem. A , vol.107 , pp. 7539
- Jensen, K.P.¹ Ryde, U.²

53
- 33747197724
- J. Kuta, S. Patchkovskii, M. Z. Zgierski, P. M. Kozlowski, J. Comput. Chem. 2006, 27, 1429.
- (2006) J. Comput. Chem. , vol.27 , pp. 1429
- Kuta, J.¹ Patchkovskii, S.² Zgierski, M.Z.³ Kozlowski, P.M.⁴

54
- 60649108976
- K. Jensen, U. Ryde, Coord. Chem. Rev. 2009, 253, 769.
- (2009) Coord. Chem. Rev. , vol.253 , pp. 769
- Jensen, K.¹ Ryde, U.²

55
- 84862237343
- P. M. Kozlowski, M. Kumar, P. Piecuch, W. Li, N. P. Bauman, J. A. Hansen, P. Lodowski, M. Jaworska, J. Chem. Theory Comput. 2012, 8, 1870.
- (2012) J. Chem. Theory Comput. , vol.8 , pp. 1870
- Kozlowski, P.M.¹ Kumar, M.² Piecuch, P.³ Li, W.⁴ Bauman, N.P.⁵ Hansen, J.A.⁶ Lodowski, P.⁷ Jaworska, M.⁸

56
- 50849114185
- T. Andruniõw, M. Jaworska, P. Lodowski, M. Z. Zgierski, R. Dreos, L. Randaccio, P. M. Kozlowski, J. Chem. Phys. 2008, 129, 85101.
- (2008) J. Chem. Phys. , vol.129 , pp. 85101
- Andruniõw, T.¹ Jaworska, M.² Lodowski, P.³ Zgierski, M.Z.⁴ Dreos, R.⁵ Randaccio, L.⁶ Kozlowski, P.M.⁷

57
- 70349269343
- T. Andruniõw, M. Jaworska, P. Lodowski, M. Z. Zgierski, R. Dreos, L. Randaccio, P. M. Kozlowski, J. Chem. Phys. 2009, 131, 105105.
- (2009) J. Chem. Phys. , vol.131 , pp. 105105
- Andruniõw, T.¹ Jaworska, M.² Lodowski, P.³ Zgierski, M.Z.⁴ Dreos, R.⁵ Randaccio, L.⁶ Kozlowski, P.M.⁷

58
- 34147159584
- M. Jaworska, P. Lodowski, T. Andruniõw, P. M. Kozlowski, J. Phys. Chem. B (Letter) 2007, 111, 2419.
- (2007) J. Phys. Chem. B (Letter) , vol.111 , pp. 2419
- Jaworska, M.¹ Lodowski, P.² Andruniõw, T.³ Kozlowski, P.M.⁴

59
- 67650087807
- P. Lodowski, M. Jaworska, T. Andruniõw, M. Kumar, P. M. Kozlowski, J. Phys. Chem. B 2009, 113, 6898.
- (2009) J. Phys. Chem. B , vol.113 , pp. 6898
- Lodowski, P.¹ Jaworska, M.² Andruniõw, T.³ Kumar, M.⁴ Kozlowski, P.M.⁵

60
- 4243553426
- A. D. Becke, Phys. Rev. A 1988, 38, 3098.
- (1988) Phys. Rev. A , vol.38 , pp. 3098
- Becke, A.D.¹

61
- 5944261746
- J. P. Perdew, Phys. Rev. B 1986, 33, 8822.
- (1986) Phys. Rev. B , vol.33 , pp. 8822
- Perdew, J.P.¹

62
- 70350402107
- J. Kuta, J. Wuerges, L. Randaccio, P. M. Kozlowski, J. Phys. Chem. A 2009, 113, 11604.
- (2009) J. Phys. Chem. A , vol.113 , pp. 11604
- Kuta, J.¹ Wuerges, J.² Randaccio, L.³ Kozlowski, P.M.⁴

63
- 79952098427
- H. Solheim, K. Kornobis, K. Ruud, P. M. Kozlowski, J. Phys. Chem. B, 2011, 115, 737.
- (2011) J. Phys. Chem. B , vol.115 , pp. 737
- Solheim, H.¹ Kornobis, K.² Ruud, K.³ Kozlowski, P.M.⁴

64
- 33745044263
- H. Nakano, J. Chem. Phys. 1993, 99, 7983.
- (1993) J. Chem. Phys. , vol.99 , pp. 7983
- Nakano, H.¹

65
- 0013004607
- K. Andersson, P. A. Malmqvist, B. O. Roos, A. J. Sadlej, K. Wolinski, J. Phys. Chem. 1990, 94, 5483.
- (1990) J. Phys. Chem. , vol.94 , pp. 5483
- Andersson, K.¹ Malmqvist, P.A.² Roos, B.O.³ Sadlej, A.J.⁴ Wolinski, K.⁵

66
- 79951836039
- K. Kornobis, N. Kumar, B. Wong, P. Lodowski, M. Jaworska, T. Andruniõw, K. Ruud, P. M. Kozlowski, J. Phys. Chem. A 2011, 115, 1280.
- (2011) J. Phys. Chem. A , vol.115 , pp. 1280
- Kornobis, K.¹ Kumar, N.² Wong, B.³ Lodowski, P.⁴ Jaworska, M.⁵ Andruniõw, T.⁶ Ruud, K.⁷ Kozlowski, P.M.⁸

67
- 4243864319
- J. Geertsen, M. Rittby, R. J. Bartlett, Chem. Phys. Lett. 1989, 164, 57.
- (1989) Chem. Phys. Lett. , vol.164 , pp. 57
- Geertsen, J.¹ Rittby, M.² Bartlett, R.J.³

68
- 36448999950
- J. F. Stanton, R. J. Bartlett, J. Chem. Phys. 1993, 98, 7029.
- (1993) J. Chem. Phys. , vol.98 , pp. 7029
- Stanton, J.F.¹ Bartlett, R.J.²

69
- 0035934184
- H. Iikura, T. Tsuneda, T. Yanai, K. Hirao, J. Chem. Phys. 2001, 115, 3540.
- (2001) J. Chem. Phys. , vol.115 , pp. 3540
- Iikura, H.¹ Tsuneda, T.² Yanai, T.³ Hirao, K.⁴

70
- 11244326290
- C. Adamo, V. Barone, J. Chem. Phys. 1998, 108, 664.
- (1998) J. Chem. Phys. , vol.108 , pp. 664
- Adamo, C.¹ Barone, V.²

71
- 0347319419
- V. N. Staroverov, G. E. Scuseria, J. Tao, J. P. Perdew, J. Chem. Phys. 2003, 119, 12129.
- (2003) J. Chem. Phys. , vol.119 , pp. 12129
- Staroverov, V.N.¹ Scuseria, G.E.² Tao, J.³ Perdew, J.P.⁴

72
- 4243553426
- A. D. Becke, Phys. Rev. A, 1988, 38, 3098.
- (1988) Phys. Rev. A , vol.38 , pp. 3098
- Becke, A.D.¹

73
- 2842565972
- J. P. Perdew, K. Burke, Y. Wang, Phys. Rev. B 1996, 54, 16533.
- (1996) Phys. Rev. B , vol.54 , pp. 16533
- Perdew, J.P.¹ Burke, K.² Wang, Y.³

74
- 0242593713
- J. Tao, J. P. Perdew, V. N. Staroverov, G. E. Scuseria, Phys. Rev. Lett. 2003, 91, 146401.
- (2003) Phys. Rev. Lett. , vol.91 , pp. 146401
- Tao, J.¹ Perdew, J.P.² Staroverov, V.N.³ Scuseria, G.E.⁴

75
- 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

76
- 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

77
- 57349178074
- B. M. Wong, J. G. Cordaro, J. Chem. Phys. 2008, 129, 214703.
- (2008) J. Chem. Phys. , vol.129 , pp. 214703
- Wong, B.M.¹ Cordaro, J.G.²

78
- 66749126782
- B. M. Wong, M. Piacenza, F. Della Sala, Phys. Chem. Chem. Phys. 2009, 11, 4498.
- (2009) Phys. Chem. Chem. Phys. , vol.11 , pp. 4498
- Wong, B.M.¹ Piacenza, M.² Della Sala, F.³

79
- 78651273078
- B. M. Wong, T. H. Hsieh, J. Chem. Theory Comput. 2010, 6, 3704.
- (2010) J. Chem. Theory Comput. , vol.6 , pp. 3704
- Wong, B.M.¹ Hsieh, T.H.²

80
- 34147151135
- C. Rovira, P. M. Kozlowski, J. Phys. Chem. B 2007, 111, 3251.
- (2007) J. Phys. Chem. B , vol.111 , pp. 3251
- Rovira, C.¹ Kozlowski, P.M.²

81
- 0034709867
- L. Randaccio, M. Furlan, S. Geremia, M. Slouf, I. Srnova, D. Toffoli, Inorg. Chem. 2000, 39, 3403.
- (2000) Inorg. Chem. , vol.39 , pp. 3403
- Randaccio, L.¹ Furlan, M.² Geremia, S.³ Slouf, M.⁴ Srnova, I.⁵ Toffoli, D.⁶

82
- 0033783089
- M. Fasching, W. Schmidt, B. Kräutler, E. Stupperich, A. Schmidt, C. Kratky, Helv. Chim. Acta 2000, 83, 2295.
- (2000) Helv. Chim. Acta , vol.83 , pp. 2295
- Fasching, M.¹ Schmidt, W.² Kräutler, B.³ Stupperich, E.⁴ Schmidt, A.⁵ Kratky, C.⁶

83
- 77950835222
- A. A. Granovsky, Firefly version 7.1.G, http://classic.chem.msu.su/gran/ firefly/index.html
- Firefly Version 7.1.G
- Granovsky, A.A.¹

84
- 36549100024
- H. Koch, P. Jørgensen, J. Chem. Phys. 1990, 93, 3333.
- (1990) J. Chem. Phys. , vol.93 , pp. 3333
- Koch, H.¹ Jørgensen, P.²

85
- 0001212624
- H. Koch, H. J. Aa. Jensen, P. Jørgensen, T. Helgaker, J. Chem. Phys. 1990, 93, 3345.
- (1990) J. Chem. Phys. , vol.93 , pp. 3345
- Koch, H.¹ Aa. Jensen, H.J.² Jørgensen, P.³ Helgaker, T.⁴

86
- 0000111526
- In, P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer, III, P. R. Schreiner, Eds.; Wiley: Chichester, UK
- J. Gauss, In Encyclopedia of Computational Chemistry, Vol. 1;, P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer, III, P. R. Schreiner, Eds.; Wiley: Chichester, UK, 1998; pp. 615-636.
- (1998) Encyclopedia of Computational Chemistry , vol.1 , pp. 615-636
- Gauss, J.¹

87
- 33847389465
- R. J. Bartlett, M. Musiał, Rev. Mod. Phys. 2007, 79, 291.
- (2007) Rev. Mod. Phys. , vol.79 , pp. 291
- Bartlett, R.J.¹ Musiał, M.²

88
- 85129203165
- In Progress in Theoretical Chemistry and Physics, J. -P. Julien, J. Maruani, D. Mayou, S. Wilson, G. Delgado-Barrio, Eds.; Springer: Dordrecht
- P. Piecuch, M. Włoch, M. Lodriguito, J. R. Gour, In Progress in Theoretical Chemistry and Physics, Vol. 15; Recent Advances in the Theory of Chemical and Physical Systems;, J. -P. Julien, J. Maruani, D. Mayou, S. Wilson, G. Delgado-Barrio, Eds.; Springer: Dordrecht, 2006; pp. 45-106.
- (2006) Recent Advances in the Theory of Chemical and Physical Systems , vol.15 , pp. 45-106
- Piecuch, P.¹ Włoch, M.² Lodriguito, M.³ Gour, J.R.⁴

89
- 2342477458
- M. Nooijen, R. J. Bartlett, J. Chem. Phys. 1998, 106, 6449.
- (1998) J. Chem. Phys. , vol.106 , pp. 6449
- Nooijen, M.¹ Bartlett, R.J.²

90
- 0001217483
- S. R. Gwaltey, R. J. Bartlett, J. Chem. Phys. 1998, 108, 6790.
- (1998) J. Chem. Phys. , vol.108 , pp. 6790
- Gwaltey, S.R.¹ Bartlett, R.J.²

91
- 33645676000
- S. Coussan, Y. Ferro, A. Trivella, P. Roubin, R. Wieczorek, C. Manca, P. Piecuch, K. Kowalski, M. Włoch, S. A. Kucharski, M. Musiał, J. Phys. Chem. A 2006, 110, 3920.
- (2006) J. Phys. Chem. A , vol.110 , pp. 3920
- Coussan, S.¹ Ferro, Y.² Trivella, A.³ Roubin, P.⁴ Wieczorek, R.⁵ Manca, C.⁶ Piecuch, P.⁷ Kowalski, K.⁸ Włoch, M.⁹ Kucharski, S.A.¹⁰ Musiał, M.¹¹

92
- 77951683726
- K. Kowalski, S. Krishnamoorthy, O. Villa, J. R. Hammond, N. Govind, J. Chem. Phys. 2010, 132, 154103.
- (2010) J. Chem. Phys. , vol.132 , pp. 154103
- Kowalski, K.¹ Krishnamoorthy, S.² Villa, O.³ Hammond, J.R.⁴ Govind, N.⁵

93
- 79959270055
- G. Fradelos, J. J. Lutz, T. A. Wesołowski, P. Piecuch, M. Włoch, J. Chem. Theor. Comput. 2011, 7, 1647.
- (2011) J. Chem. Theor. Comput. , vol.7 , pp. 1647
- Fradelos, G.¹ Lutz, J.J.² Wesołowski, T.A.³ Piecuch, P.⁴ Włoch, M.⁵

94
- 0000122016
- G. D. Purvis III, R. J. Bartlett, J. Chem. Phys. 1982, 76, 1910.
- (1982) J. Chem. Phys. , vol.76 , pp. 1910
- Purvis III, G.D.¹ Bartlett, R.J.²

95
- 0009477729
- J. M. Cullen, M. C. Zerner, J. Chem. Phys. 1982, 77, 4088.
- (1982) J. Chem. Phys. , vol.77 , pp. 4088
- Cullen, J.M.¹ Zerner, M.C.²

96
- 36549101422
- G. E. Scuseria, A. C. Scheiner, T. J. Lee, J. E. Rice, H. F. Schaefer III, J. Chem. Phys. 1987, 86, 2881.
- (1987) J. Chem. Phys. , vol.86 , pp. 2881
- Scuseria, G.E.¹ Scheiner, A.C.² Lee, T.J.³ Rice, J.E.⁴ Schaefer III, H.F.⁵

97
- 84990634408
- P. Piecuch, J. Paldus, Int. J. Quantum Chem. 1989, 36, 429.
- (1989) Int. J. Quantum Chem. , vol.36 , pp. 429
- Piecuch, P.¹ Paldus, J.²

98
- 1242287436
- K. Kowalski, P. Piecuch, J. Chem. Phys. 2004, 120, 1715.
- (2004) J. Chem. Phys. , vol.120 , pp. 1715
- Kowalski, K.¹ Piecuch, P.²

99
- 0036887904
- P. Piecuch, S. A. Kucharski, K. Kowalski, M. Musiał, Comput. Phys. Commun. 2002, 149, 71.
- (2002) Comput. Phys. Commun. , vol.149 , pp. 71
- Piecuch, P.¹ Kucharski, S.A.² Kowalski, K.³ Musiał, M.⁴

100
- 84893169025
- M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, J. A. Montgomery, J. Comput. Chem. 1993, 14, 1347.
- (1993) J. Comput. Chem. , vol.14 , pp. 1347
- Schmidt, M.W.¹ Baldridge, K.K.² Boatz, J.A.³ Elbert, S.T.⁴ Gordon, M.S.⁵ Jensen, J.H.⁶ Koseki, S.⁷ Matsunaga, N.⁸ Nguyen, K.A.⁹ Su, S.J.¹⁰ Windus, T.L.¹¹ Dupuis, M.¹² Montgomery, J.A.¹³

101
- 84885102778
- In; C. E. Dykstra, G. Frenking, K. S. Kim, G. E. Scuseria, Eds.; Elsevier: Amsterdam
- M. S. Gordon, M. W. Schmidt, In Theory and Applications of Computational Chemistry: The First Forty Years;, C. E. Dykstra, G. Frenking, K. S. Kim, G. E. Scuseria, Eds.; Elsevier: Amsterdam, 2005; pp. 1167-1190.
- (2005) Theory and Applications of Computational Chemistry: The First Forty Years , pp. 1167-1190
- Gordon, M.S.¹ Schmidt, M.W.²

103
- 4243539377
- (a)
- (a), R. Ahlrichs, M. Bär, M. Häser, H. Horn, C. Kölmel, Chem. Phys. Lett. 1989, 162, 165
- (1989) Chem. Phys. Lett. , vol.162 , pp. 165
- Ahlrichs, R.¹ Bär, M.² Häser, M.³ Horn, H.⁴ Kölmel, C.⁵

104
- 4243402296
- (b)
- (b), O. Treutler, R. Ahlrichs, J. Chem. Phys. 1995, 102, 346
- (1995) J. Chem. Phys. , vol.102 , pp. 346
- Treutler, O.¹ Ahlrichs, R.²

105
- 0037159393
- (c)
- (c), F. Furche, R. Ahlrichs, J. Chem. Phys. 2002, 117, 7433
- (2002) J. Chem. Phys. , vol.117 , pp. 7433
- Furche, F.¹ Ahlrichs, R.²

106
- 66749127067
- (d), M. Olivucci, Ed.; Elsevier, Amsterdam
- (d), F. Furche, D. Rappoport, In Theoretical and Computational Chemistry, Vol. 16;, M. Olivucci, Ed.; Elsevier, Amsterdam, 2005
- (2005) Theoretical and Computational Chemistry , vol.16
- Furche, F.¹ Rappoport, D.²

107
- 84875911819
- TURBOMOLE has been designed by the Quantum Chemistry Group, University of Karlsruhe, Germany, since 1988. The following members of the group have made contributions: Reinhart Ahlrichs, Michael Bär, Hans-Peter Baron, Rüdiger Bauernschmitt, Stephan Böcker, Nathan Crawford, Peter Deglmann, Michael Ehrig, Karin Eichkorn, Simon Elliott, Filipp Furche, Frank Haase, Marco Häser, Christof Hättig, Arnim Hellweg, Hans Horn, Christian Huber, Uwe Huniar, Marco Kattannek, Andreas Köhn, Christoph Kölmel, Markus Kollwitz, Klaus May, Paola Nava, Christian Ochsenfeld, Holger Öhm, Holger Patzelt, Dmitrij Rappoport, Oliver Rubner, Ansgar Schäfer, Uwe Schneider, Marek Sierka, Oliver Treutler, Barbara Unterreiner, Malte von Arnim, Florian Weigend, Patrick Weis, and Horst Weiss
- (e) TURBOMOLE has been designed by the Quantum Chemistry Group, University of Karlsruhe, Germany, since 1988. The following members of the group have made contributions: Reinhart Ahlrichs, Michael Bär, Hans-Peter Baron, Rüdiger Bauernschmitt, Stephan Böcker, Nathan Crawford, Peter Deglmann, Michael Ehrig, Karin Eichkorn, Simon Elliott, Filipp Furche, Frank Haase, Marco Häser, Christof Hättig, Arnim Hellweg, Hans Horn, Christian Huber, Uwe Huniar, Marco Kattannek, Andreas Köhn, Christoph Kölmel, Markus Kollwitz, Klaus May, Paola Nava, Christian Ochsenfeld, Holger Öhm, Holger Patzelt, Dmitrij Rappoport, Oliver Rubner, Ansgar Schäfer, Uwe Schneider, Marek Sierka, Oliver Treutler, Barbara Unterreiner, Malte von Arnim, Florian Weigend, Patrick Weis, and Horst Weiss, available at: http://www.turbomole.com

108
- 0001195081
- S. Dong, R. Padmakumar, R. Banerjee, T. G. Spiro, Inorg. Chem. Acta 1998, 270, 392.
- (1998) Inorg. Chem. Acta , vol.270 , pp. 392
- Dong, S.¹ Padmakumar, R.² Banerjee, R.³ Spiro, T.G.⁴

109
- 0000567176
- In, K. P. Lawley, ed.; Wiley: New York, p
- B. O. Roos, In Ab Initio Methods in Quantum Chem.-II, Chapter 69, K. P. Lawley, ed.; Wiley: New York, 1987, p. 399.
- (1987) Ab Initio Methods in Quantum Chem.-II , pp. 399
- Roos, B.O.¹

110
- 49149090180
- I. Prigogine, S. A. Rice, Eds.; Wiley: New York
- B. O. Roos, K. Andersson, M. P. Fülscher, P. -Å. Malmqvist, L. Serrano Andrés, K. Pierloot, M. Merchán, In Advances in Chemical Physics: New Methods in Computational Quantum Mechanics, Vol. 93;, I. Prigogine, S. A. Rice, Eds.; Wiley: New York, 1996; pp. 219-332.
- (1996) Advances in Chemical Physics: New Methods in Computational Quantum Mechanics , vol.93 , pp. 219-332
- Roos, B.O.¹ Andersson, K.² Fülscher, M.P.³ Malmqvist, P.-Å.⁴ Serrano Andrés, L.⁵ Pierloot, K.⁶ Merchán, M.⁷

111
- 0000541370
- M. W. Schmidt, M. S. Gordon, Annu. Rev. Phys. Chem. 1998, 49, 233.
- (1998) Annu. Rev. Phys. Chem. , vol.49 , pp. 233
- Schmidt, M.W.¹ Gordon, M.S.²

112
- 27744457553
- M. Olivucci, Ed., Elsevier: Amsterdam
- K. Pierloot, In Computational Photochemistry, Vol. 16;, M. Olivucci, Ed., Elsevier: Amsterdam, 2005; pp. 279-315.
- (2005) Computational Photochemistry , vol.16 , pp. 279-315
- Pierloot, K.¹

113
- 20344391383
- K. P. Jensen, J. Phys. Chem. B 2005, 109, 10505.
- (2005) J. Phys. Chem. B , vol.109 , pp. 10505
- Jensen, K.P.¹

114
- 57149085901
- B. O. Roos, V. Veryazov, J. Conradie, P. R. Taylor, A. Ghosh, J. Phys. Chem. B 2008, 112, 14099.
- (2008) J. Phys. Chem. B , vol.112 , pp. 14099
- Roos, B.O.¹ Veryazov, V.² Conradie, J.³ Taylor, P.R.⁴ Ghosh, A.⁵

115
- 79955892772
- N. Kumar, M. Jaworska, P. Lodowski, M. Kumar, P. M. Kozlowski, J. Phys. Chem. B 2011, 115, 6722.
- (2011) J. Phys. Chem. B , vol.115 , pp. 6722
- Kumar, N.¹ Jaworska, M.² Lodowski, P.³ Kumar, M.⁴ Kozlowski, P.M.⁵

116
- 79955920997
- N. Kumar, M. Alfonso-Prieto, C. Rovira, M. Jaworska, P. Lodowski, P. M. Kozlowski, J. Chem. Theory Comput. 2011, 7, 1541.
- (2011) J. Chem. Theory Comput. , vol.7 , pp. 1541
- Kumar, N.¹ Alfonso-Prieto, M.² Rovira, C.³ Jaworska, M.⁴ Lodowski, P.⁵ Kozlowski, P.M.⁶

117
- 24244434365
- H. Nakatsuji, Chem. Phys. Lett. 1978, 59, 362.
- (1978) Chem. Phys. Lett. , vol.59 , pp. 362
- Nakatsuji, H.¹

118
- 4243215242
- H. Nakatsuji, Chem. Phys. Lett. 1979, 67, 329.
- (1979) Chem. Phys. Lett. , vol.67 , pp. 329
- Nakatsuji, H.¹

119
- 4243872973
- H. Nakatsuji, Chem. Phys. Lett. 1979, 67, 334.
- (1979) Chem. Phys. Lett. , vol.67 , pp. 334
- Nakatsuji, H.¹

120
- 0030598472
- J. Hasegawa, M. Hada, M. Nonoguchi, H. Nakatsuji, Chem. Phys. Lett. 1996, 250, 159.
- (1996) Chem. Phys. Lett. , vol.250 , pp. 159
- Hasegawa, J.¹ Hada, M.² Nonoguchi, M.³ Nakatsuji, H.⁴

121
- 0037461497
- T. Miyahara, H. Nakatsuji, J. Hasegawa, A. Osuka, N. Aratani, A. Tsuda, J. Chem. Phys. 2002, 117, 11196.
- (2002) J. Chem. Phys. , vol.117 , pp. 11196
- Miyahara, T.¹ Nakatsuji, H.² Hasegawa, J.³ Osuka, A.⁴ Aratani, N.⁵ Tsuda, A.⁶

122
- 44449088401
- P. D. Fan, M. Valiev, K. Kowalski, Chem. Phys. Lett. 2008, 458, 205.
- (2008) Chem. Phys. Lett. , vol.458 , pp. 205
- Fan, P.D.¹ Valiev, M.² Kowalski, K.³

123
- 0037444696
- R. L. Martin, J. Chem. Phys. 2003, 118, 4775.
- (2003) J. Chem. Phys. , vol.118 , pp. 4775
- Martin, R.L.¹

124
- 80855134390
- P. Lodowski, M. Jaworska, K. Kornobis, T. Andruniõw, P. M. Kozlowski, J. Phys. Chem. B 2011, 115, 13304.
- (2011) J. Phys. Chem. B , vol.115 , pp. 13304
- Lodowski, P.¹ Jaworska, M.² Kornobis, K.³ Andruniõw, T.⁴ Kozlowski, P.M.⁵

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.