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International Journal of Quantum Chemistry

Volumn 115, Issue 5, 2015, Pages 258-269

Intrinsic reaction coordinate: Calculation, bifurcation, and automated search

(5) Maeda, Satoshi a Harabuchi, Yu a Ono, Yuriko a Taketsugu, Tetsuya a Morokuma, Keiji b

a HOKKAIDO UNIVERSITY (Japan)

b KYOTO UNIVERSITY (Japan)

Author keywords

Automated reaction path search; Bifurcation; Intrinsic reaction coordinate; Potential energy surface; Transition state

Indexed keywords

BIFURCATION (MATHEMATICS); CALCULATIONS; CHEMICAL ANALYSIS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

CALCULATION ALGORITHMS; FUTURE PERSPECTIVES; INTRINSIC REACTION COORDINATE; MULTI-STEP MECHANISM; QUANTUM CHEMICAL ANALYSIS; REACTION PATHS; TRANSITION STATE; TRANSITION STRUCTURES;

AUTOMATION;

EID: 85027937239 PISSN: 00207608 EISSN: 1097461X Source Type: Journal
DOI: 10.1002/qua.24757 Document Type: Review

Times cited : (334)

References (173)

1
- 0004465903
- K. Fukui, J. Phys. Chem. 1970, 74, 4161.
- (1970) J. Phys. Chem. , vol.74 , pp. 4161
- Fukui, K.¹

2
- 33751044609
- K. Fukui, Acc. Chem. Res. 1981, 14, 363.
- (1981) Acc. Chem. Res. , vol.14 , pp. 363
- Fukui, K.¹

3
- 0001405130
- A. Tachibana, K. Fukui, Theor. Chim. Acta 1978, 49, 321.
- (1978) Theor. Chim. Acta , vol.49 , pp. 321
- Tachibana, A.¹ Fukui, K.²

4
- 36749113125
- K. Ishida, K. Morokuma, A. Komornicki, J. Chem. Phys. 1977, 66, 2153.
- (1977) J. Chem. Phys. , vol.66 , pp. 2153
- Ishida, K.¹ Morokuma, K.² Komornicki, A.³

5
- 0003067207
- K. Müller, L. D. Brown, Theor. Chim. Acta 1979, 53, 75.
- (1979) Theor. Chim. Acta , vol.53 , pp. 75
- Müller, K.¹ Brown, L.D.²

6
- 33845379434
- M. W. Schmidt, M. S. Gordon, M. Dupuis, J. Am. Chem. Soc. 1985, 107, 2585.
- (1985) J. Am. Chem. Soc. , vol.107 , pp. 2585
- Schmidt, M.W.¹ Gordon, M.S.² Dupuis, M.³

7
- 36549103570
- M. Page, J. W. McIver, Jr., J. Chem. Phys. 1988, 88, 922.
- (1988) J. Chem. Phys. , vol.88 , pp. 922
- Page, M.¹ McIver, J.W.²

8
- 36549095692
- C. Gonzalez, H. B. Schlegel, J. Chem. Phys. 1989, 90, 2154.
- (1989) J. Chem. Phys. , vol.90 , pp. 2154
- Gonzalez, C.¹ Schlegel, H.B.²

9
- 36449001973
- J.-Q. Sun, K. Ruedenberg, J. Chem. Phys. 1993, 99, 5257.
- (1993) J. Chem. Phys. , vol.99 , pp. 5257
- Sun, J.-Q.¹ Ruedenberg, K.²

10
- 26844543065
- H. P. Hratchian, H. B. Schlegel, J. Chem. Theory Comput. 2005, 1, 61.
- (2005) J. Chem. Theory Comput. , vol.1 , pp. 61
- Hratchian, H.P.¹ Schlegel, H.B.²

11
- 0001190103
- S. Niu, M. B. Hall, Chem. Rev. 2000, 100, 353.
- (2000) Chem. Rev. , vol.100 , pp. 353
- Niu, S.¹ Hall, M.B.²

12
- 0042061008
- H. B. Schlegel, J. Comput. Chem. 2003, 24, 1514.
- (2003) J. Comput. Chem. , vol.24 , pp. 1514
- Schlegel, H.B.¹

13
- 21944447170
- T. Ziegler, J. Autschbach, Chem. Rev. 2005, 105, 2695.
- (2005) Chem. Rev. , vol.105 , pp. 2695
- Ziegler, T.¹ Autschbach, J.²

14
- 0003926839
- Wiley: Chichester, UK
- nd ed.; Wiley: Chichester, UK, 2007.
- (2007) nd Ed.
- Jensen, F.¹

15
- 84855230274
- H. B. Schlegel, WIREs Comput. Mol. Sci. 2011, 1, 790.
- (2011) WIREs Comput. Mol. Sci. , vol.1 , pp. 790
- Schlegel, H.B.¹

16
- 0030218764
- D. G. Truhlar, B. C. Garrett, S. J. Klippenstein, J. Phys. Chem. 1996, 100, 12771.
- (1996) J. Phys. Chem. , vol.100 , pp. 12771
- Truhlar, D.G.¹ Garrett, B.C.² Klippenstein, S.J.³

17
- 33947369599
- A. Fernández-Ramos, J. A. Miller, S. J. Klippenstein, D. G. Truhlar, Chem. Rev. 2006, 106, 4518.
- (2006) Chem. Rev. , vol.106 , pp. 4518
- Fernández-Ramos, A.¹ Miller, J.A.² Klippenstein, S.J.³ Truhlar, D.G.⁴

18
- 0000853290
- H. Fujimoto, N. Koga, K. Fukui, J. Am. Chem. Soc. 1981, 103, 7452.
- (1981) J. Am. Chem. Soc. , vol.103 , pp. 7452
- Fujimoto, H.¹ Koga, N.² Fukui, K.³

19
- 0346948866
- K. Fukui, Science 1981, 218, 747.
- (1981) Science , vol.218 , pp. 747
- Fukui, K.¹

20
- 84898962979
- T. Tsuneda, R. K. Singh, J. Comput. Chem. 2014, 35, 1093.
- (2014) J. Comput. Chem. , vol.35 , pp. 1093
- Tsuneda, T.¹ Singh, R.K.²

21
- 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

22
- 0001631394
- A. Tachibana, I. Okazaki, M. Koizumi, K. Hori, T. Yamabe, J. Am. Chem. Soc. 1985, 107, 1190.
- (1985) J. Am. Chem. Soc. , vol.107 , pp. 1190
- Tachibana, A.¹ Okazaki, I.² Koizumi, M.³ Hori, K.⁴ Yamabe, T.⁵

23
- 0141982676
- P. Valtazanos, K. Ruedenberg, Theor. Chim. Acta 1986, 69, 281.
- (1986) Theor. Chim. Acta , vol.69 , pp. 281
- Valtazanos, P.¹ Ruedenberg, K.²

24
- 0000833316
- W. Quapp, Theor. Chim. Acta 1989, 75, 447.
- (1989) Theor. Chim. Acta , vol.75 , pp. 447
- Quapp, W.¹

25
- 0001201115
- H. B. Schlegel, J. Chem. Soc. Faraday Trans. 1994, 90, 1569.
- (1994) J. Chem. Soc. Faraday Trans. , vol.90 , pp. 1569
- Schlegel, H.B.¹

26
- 2542475340
- W. Quapp, J. Mol. Struct. 2004, 695, 95.
- (2004) J. Mol. Struct. , vol.695 , pp. 95
- Quapp, W.¹

27
- 0011962430
- P. Valtazanos, S. T. Elbert, S. Xantheas, K. Ruedenberg, Theor. Chim. Acta 1991, 78, 287.
- (1991) Theor. Chim. Acta , vol.78 , pp. 287
- Valtazanos, P.¹ Elbert, S.T.² Xantheas, S.³ Ruedenberg, K.⁴

28
- 0001200171
- T. Taketsugu, T. Hirano, J. Chem. Phys. 1993, 99, 9806.
- (1993) J. Chem. Phys. , vol.99 , pp. 9806
- Taketsugu, T.¹ Hirano, T.²

29
- 0000766641
- T. Taketsugu, N. Tajima, K. Hirao, J. Chem. Phys. 1996, 105, 1933.
- (1996) J. Chem. Phys. , vol.105 , pp. 1933
- Taketsugu, T.¹ Tajima, N.² Hirao, K.³

30
- 0001079561
- T. Yanai, T. Taketsugu, K. Hirao, J. Chem. Phys. 1997, 107, 1137.
- (1997) J. Chem. Phys. , vol.107 , pp. 1137
- Yanai, T.¹ Taketsugu, T.² Hirao, K.³

31
- 0034224614
- Y. Kumeda, T. Taketsugu, J. Chem. Phys. 2000, 113, 477.
- (2000) J. Chem. Phys. , vol.113 , pp. 477
- Kumeda, Y.¹ Taketsugu, T.²

32
- 0035932750
- T. Taketsugu, Y. Kumeda, J. Chem. Phys. 2001, 114, 6973.
- (2001) J. Chem. Phys. , vol.114 , pp. 6973
- Taketsugu, T.¹ Kumeda, Y.²

33
- 48749140466
- R. M. Minyaev, D. J. Wales, Chem. Phys. Lett. 1994, 218, 413.
- (1994) Chem. Phys. Lett. , vol.218 , pp. 413
- Minyaev, R.M.¹ Wales, D.J.²

34
- 85028160238
- R. M. Minyaev, D. J. Wales, J. Phys. Chem. 1994, 98, 1942.
- (1994) J. Phys. Chem. , vol.98 , pp. 1942
- Minyaev, R.M.¹ Wales, D.J.²

35
- 0033485682
- M. Hirsch, W. Quapp, D. Heidrichb, Phys. Chem. Chem. Phys. 1999, 1, 5291.
- (1999) Phys. Chem. Chem. Phys. , vol.1 , pp. 5291
- Hirsch, M.¹ Quapp, W.² Heidrichb, D.³

36
- 0034934307
- W. Quapp, V. Melnikov, Phys. Chem. Chem. Phys. 2001, 3, 2735.
- (2001) Phys. Chem. Chem. Phys. , vol.3 , pp. 2735
- Quapp, W.¹ Melnikov, V.²

37
- 0345381856
- B. Lasorne, G. Dive, D. Lauvergnat, M. Desouter-Lecomte, J. Chem. Phys. 2003, 118, 5831.
- (2003) J. Chem. Phys. , vol.118 , pp. 5831
- Lasorne, B.¹ Dive, G.² Lauvergnat, D.³ Desouter-Lecomte, M.⁴

38
- 0030826235
- S. Shaik, D. Danovich, G. N. Sastry, P. Y. Ayala, H. B. Schlegel, J. Am. Chem. Soc. 1997, 119, 9237.
- (1997) J. Am. Chem. Soc. , vol.119 , pp. 9237
- Shaik, S.¹ Danovich, D.² Sastry, G.N.³ Ayala, P.Y.⁴ Schlegel, H.B.⁵

39
- 0000248299
- H. Yamataka, M. Aida, M. Dupuis, Chem. Phys. Lett. 1999, 300, 583.
- (1999) Chem. Phys. Lett. , vol.300 , pp. 583
- Yamataka, H.¹ Aida, M.² Dupuis, M.³

40
- 0035835073
- V. Bakken, D. Danovich, S. Shaik, H. B. Schlegel, J. Am. Chem. Soc. 2001, 123, 130.
- (2001) J. Am. Chem. Soc. , vol.123 , pp. 130
- Bakken, V.¹ Danovich, D.² Shaik, S.³ Schlegel, H.B.⁴

41
- 0036263485
- A. G. Leach, K. N. Houk, Chem. Commun. 2002, 1243.
- (2002) Chem. Commun. , pp. 1243
- Leach, A.G.¹ Houk, K.N.²

42
- 0037419822
- D. A. Singleton, C. Hang, M. J. Szymanski, E. E. Greenwald, J. Am. Chem. Soc. 2003, 125, 1176.
- (2003) J. Am. Chem. Soc. , vol.125 , pp. 1176
- Singleton, D.A.¹ Hang, C.² Szymanski, M.J.³ Greenwald, E.E.⁴

43
- 0037419822
- D. A. Singleton, C. Hang, M. J. Szymanski, M. P. Meyer, A. G. Leach, K. T. Kuwata, J. S. Chen, A. Greer, C. S. Foote, K. N. Houk, J. Am. Chem. Soc. 2003, 125, 1319.
- (2003) J. Am. Chem. Soc. , vol.125 , pp. 1319
- Singleton, D.A.¹ Hang, C.² Szymanski, M.J.³ Meyer, M.P.⁴ Leach, A.G.⁵ Kuwata, K.T.⁶ Chen, J.S.⁷ Greer, A.⁸ Foote, C.S.⁹ Houk, K.N.¹⁰

44
- 0345802953
- J. Limanto, K. S. Khuong, K. N. Houk, M. L. Snapper, J. Am. Chem. Soc. 2003, 125, 16310.
- (2003) J. Am. Chem. Soc. , vol.125 , pp. 16310
- Limanto, J.¹ Khuong, K.S.² Houk, K.N.³ Snapper, M.L.⁴

45
- 6344235694
- J. Li, X. Li, S. Shaik, H. B. Schlegel, J. Phys. Chem. A 2004, 108, 8526.
- (2004) J. Phys. Chem. A , vol.108 , pp. 8526
- Li, J.¹ Li, X.² Shaik, S.³ Schlegel, H.B.⁴

46
- 33644879758
- J. Li, S. Shaik, H. B. Schlegel, J. Phys. Chem. A 2006, 110, 2801.
- (2006) J. Phys. Chem. A , vol.110 , pp. 2801
- Li, J.¹ Shaik, S.² Schlegel, H.B.³

47
- 54749103800
- D. H. Ess, S. E. Wheeler, R. G. Iafe, L. Xu, N. Çelebi-Ölçüm, K. N. Houk, Angew. Chem. Int. Ed. 2008, 47, 7592.
- (2008) Angew. Chem. Int. Ed. , vol.47 , pp. 7592
- Ess, D.H.¹ Wheeler, S.E.² Iafe, R.G.³ Xu, L.⁴ Çelebi-Ölçüm, N.⁵ Houk, K.N.⁶

48
- 55549098582
- J. B. Thomas, J. R. Waas, M. Harmata, D. A. Singleton, J. Am. Chem. Soc. 2008, 130, 14544.
- (2008) J. Am. Chem. Soc. , vol.130 , pp. 14544
- Thomas, J.B.¹ Waas, J.R.² Harmata, M.³ Singleton, D.A.⁴

49
- 67749133707
- A. N. Sheppard, O. Acevedo, J. Am. Chem. Soc. 2009, 131, 2530.
- (2009) J. Am. Chem. Soc. , vol.131 , pp. 2530
- Sheppard, A.N.¹ Acevedo, O.²

50
- 77949407094
- T. Katori, S. Itoh, M. Sato, H. Yamataka, J. Am. Chem. Soc. 2010, 132, 3413.
- (2010) J. Am. Chem. Soc. , vol.132 , pp. 3413
- Katori, T.¹ Itoh, S.² Sato, M.³ Yamataka, H.⁴

51
- 85023077404
- H. Yamataka, Adv. Phys. Org. Chem. 2010, 44, 173.
- (2010) Adv. Phys. Org. Chem. , vol.44 , pp. 173
- Yamataka, H.¹

52
- 81555201505
- Y. Harabuchi, T. Taketsugu, Theor. Chem. Acc. 2011, 130, 305.
- (2011) Theor. Chem. Acc. , vol.130 , pp. 305
- Harabuchi, Y.¹ Taketsugu, T.²

53
- 79953863933
- J. H. Hansen, T. M. Gregg, S. R. Ovalles, Y. Lian, J. Autschbach, H. M. L. Davies, J. Am. Chem. Soc. 2011, 133, 5076.
- (2011) J. Am. Chem. Soc. , vol.133 , pp. 5076
- Hansen, J.H.¹ Gregg, T.M.² Ovalles, S.R.³ Lian, Y.⁴ Autschbach, J.⁵ Davies, H.M.L.⁶

54
- 82355169264
- J. Rehbein, B. K. Carpenter, Phys. Chem. Chem. Phys. 2011, 13, 20906.
- (2011) Phys. Chem. Chem. Phys. , vol.13 , pp. 20906
- Rehbein, J.¹ Carpenter, B.K.²

55
- 84859587477
- M. R. Siebert, P. Manikandan, R. Sun, D. J. Tantillo, W. L. Hase, J. Chem. Theory Comput. 2012, 8, 1212.
- (2012) J. Chem. Theory Comput. , vol.8 , pp. 1212
- Siebert, M.R.¹ Manikandan, P.² Sun, R.³ Tantillo, D.J.⁴ Hase, W.L.⁵

56
- 84884237549
- B. K. Carpenter, Chem. Rev. 2013, 113, 7265.
- (2013) Chem. Rev. , vol.113 , pp. 7265
- Carpenter, B.K.¹

57
- 84893021866
- Y. J. Hong, D. J. Tantillo, Nat. Chem. 2014, 6, 104.
- (2014) Nat. Chem. , vol.6 , pp. 104
- Hong, Y.J.¹ Tantillo, D.J.²

58
- 84988141317
- J. Baker, P. M. W. Gill, J. Comput. Chem. 1988, 9, 465.
- (1988) J. Comput. Chem. , vol.9 , pp. 465
- Baker, J.¹ Gill, P.M.W.²

59
- 0032509027
- W. Quapp, M. Hirsch, D. Heidrich, Theor. Chem. Acc. 1998, 100, 285.
- (1998) Theor. Chem. Acc. , vol.100 , pp. 285
- Quapp, W.¹ Hirsch, M.² Heidrich, D.³

60
- 2442516034
- W. Quapp, M. Hirsch, D. Heidrich, Theor. Chem. Acc. 2004, 112, 40.
- (2004) Theor. Chem. Acc. , vol.112 , pp. 40
- Quapp, W.¹ Hirsch, M.² Heidrich, D.³

61
- 0037012868
- L. Sun, K. Song, W. L. Hase, Science 2002, 296, 875.
- (2002) Science , vol.296 , pp. 875
- Sun, L.¹ Song, K.² Hase, W.L.³

62
- 0037423841
- S. C. Ammal, H. Yamataka, M. Aida, M. Dupuis, Science 2003, 299, 1555.
- (2003) Science , vol.299 , pp. 1555
- Ammal, S.C.¹ Yamataka, H.² Aida, M.³ Dupuis, M.⁴

63
- 28444436257
- A. E. Pomerantz, J. P. Camden, A. S. Chiou, F. Ausfelder, N. Chawla, W. L. Hase, R. N. Zare, J. Am. Chem. Soc. 2005, 127, 16368.
- (2005) J. Am. Chem. Soc. , vol.127 , pp. 16368
- Pomerantz, A.E.¹ Camden, J.P.² Chiou, A.S.³ Ausfelder, F.⁴ Chawla, N.⁵ Hase, W.L.⁶ Zare, R.N.⁷

64
- 34547893403
- J. G. López, G. Vayner, U. Lourderaj, S. V. Addepalli, S. Kato, W. A. deJong, T. L. Windus, W. L. Hase, J. Am. Chem. Soc. 2007, 129, 9976.
- (2007) J. Am. Chem. Soc. , vol.129 , pp. 9976
- López, J.G.¹ Vayner, G.² Lourderaj, U.³ Addepalli, S.V.⁴ Kato, S.⁵ DeJong, W.A.⁶ Windus, T.L.⁷ Hase, W.L.⁸

65
- 38149133091
- J. Mikosch, S. Trippel, C. Eichhorn, R. Otto, U. Lourderaj, J. X. Zhang, W. L. Hase, M. Weidemüller, R. Wester, Science 2008, 319, 183.
- (2008) Science , vol.319 , pp. 183
- Mikosch, J.¹ Trippel, S.² Eichhorn, C.³ Otto, R.⁴ Lourderaj, U.⁵ Zhang, J.X.⁶ Hase, W.L.⁷ Weidemüller, M.⁸ Wester, R.⁹

66
- 84876497743
- M. Paranjothy, R. Sun, Y. Zhuang, W. L. Hase, WIREs Comput. Mol. Sci. 2013, 3, 296.
- (2013) WIREs Comput. Mol. Sci. , vol.3 , pp. 296
- Paranjothy, M.¹ Sun, R.² Zhuang, Y.³ Hase, W.L.⁴

67
- 8444221247
- D. Townsend, S. A. Lahankar, S. K. Lee, S. D. Chambreau, A. G. Suits, X. Zhang, J. Rheinecker, L. B. Harding, J. M. Bowman, Science 2004, 306, 1158.
- (2004) Science , vol.306 , pp. 1158
- Townsend, D.¹ Lahankar, S.A.² Lee, S.K.³ Chambreau, S.D.⁴ Suits, A.G.⁵ Zhang, X.⁶ Rheinecker, J.⁷ Harding, L.B.⁸ Bowman, J.M.⁹

68
- 33645455674
- J. M. Bowman, X. Zhang, Phys. Chem. Chem. Phys. 2006, 8, 321.
- (2006) Phys. Chem. Chem. Phys. , vol.8 , pp. 321
- Bowman, J.M.¹ Zhang, X.²

69
- 49049102311
- A. G. Suits, Acc. Chem. Res. 2008, 41, 873.
- (2008) Acc. Chem. Res. , vol.41 , pp. 873
- Suits, A.G.¹

70
- 51349135122
- B. R. Heazlewood, M. J. T. Jordan, S. H. Kable, T. M. Selby, D. L. Osborn, B. C. Shepler, B. J. Braams, J. M. Bowman, Proc. Nat. Acad. Sci. USA 2008, 105, 12719.
- (2008) Proc. Nat. Acad. Sci. USA , vol.105 , pp. 12719
- Heazlewood, B.R.¹ Jordan, M.J.T.² Kable, S.H.³ Selby, T.M.⁴ Osborn, D.L.⁵ Shepler, B.C.⁶ Braams, B.J.⁷ Bowman, J.M.⁸

71
- 79952787859
- N. Herath, A. G. Suits, J. Phys. Chem. Lett. 2011, 2, 642.
- (2011) J. Phys. Chem. Lett. , vol.2 , pp. 642
- Herath, N.¹ Suits, A.G.²

72
- 79952779436
- J. M. Bowman, B. C. Shepler, Annu. Rev. Phys. Chem. 2011, 62, 531.
- (2011) Annu. Rev. Phys. Chem. , vol.62 , pp. 531
- Bowman, J.M.¹ Shepler, B.C.²

73
- 84857672106
- M. P. Grubb, M. L. Warter, H.-Y. Xiao, S. Maeda, K. Morokuma, S. W. North, Science 2012, 335, 1075.
- (2012) Science , vol.335 , pp. 1075
- Grubb, M.P.¹ Warter, M.L.² Xiao, H.-Y.³ Maeda, S.⁴ Morokuma, K.⁵ North, S.W.⁶

74
- 36749120357
- W. H. Miller, N. C. Handy, J. E. Adams, J. Chem. Phys. 1980, 72, 99.
- (1980) J. Chem. Phys. , vol.72 , pp. 99
- Miller, W.H.¹ Handy, N.C.² Adams, J.E.³

75
- 0011713208
- S. Kato, K. Morokuma, J. Chem. Phys. 1980, 73, 3900.
- (1980) J. Chem. Phys. , vol.73 , pp. 3900
- Kato, S.¹ Morokuma, K.²

76
- 84865494198
- E. Kraka, WIREs Comput. Mol. Sci. 2011, 1, 531.
- (2011) WIREs Comput. Mol. Sci. , vol.1 , pp. 531
- Kraka, E.¹

77
- 84055200860
- S. J. Klippenstein, Y. Georgievskii, L. B. Harding, J. Phys. Chem. A 2011, 115, 14370.
- (2011) J. Phys. Chem. A , vol.115 , pp. 14370
- Klippenstein, S.J.¹ Georgievskii, Y.² Harding, L.B.³

78
- 33847085308
- D. G. Truhlar, B. C. Garrett, Acc. Chem. Res. 1980, 13, 440.
- (1980) Acc. Chem. Res. , vol.13 , pp. 440
- Truhlar, D.G.¹ Garrett, B.C.²

79
- 4143054706
- D. G. Truhlar, R. Steckler, M. S. Gordon, Chem. Rev. 1987, 87, 217.
- (1987) Chem. Rev. , vol.87 , pp. 217
- Truhlar, D.G.¹ Steckler, R.² Gordon, M.S.³

80
- 0001468756
- N. Makri, W. H. Miller, J. Chem. Phys. 1989, 91, 4026.
- (1989) J. Chem. Phys. , vol.91 , pp. 4026
- Makri, N.¹ Miller, W.H.²

81
- 0242287294
- N. Shida, J. E. Almlof, P. F. Barbara, J. Chem. Phys. 1991, 95, 10457.
- (1991) J. Chem. Phys. , vol.95 , pp. 10457
- Shida, N.¹ Almlof, J.E.² Barbara, P.F.³

82
- 0001513344
- M. Ben-Num, T. J. Martinez, J. Phys. Chem. A 1999, 103, 6055.
- (1999) J. Phys. Chem. A , vol.103 , pp. 6055
- Ben-Num, M.¹ Martinez, T.J.²

83
- 0001509568
- T. Taketsugu, N. Watanabe, K. Hirao, J. Chem. Phys. 1999, 111, 3410.
- (1999) J. Chem. Phys. , vol.111 , pp. 3410
- Taketsugu, T.¹ Watanabe, N.² Hirao, K.³

84
- 1842732474
- G. Mil'nikov, K. Yagi, T. Taketsugu, H. Nakamura, K. Hirao, J. Chem. Phys. 2004, 120, 5036.
- (2004) J. Chem. Phys. , vol.120 , pp. 5036
- Mil'Nikov, G.¹ Yagi, K.² Taketsugu, T.³ Nakamura, H.⁴ Hirao, K.⁵

85
- 40149087054
- G. Mil'nikov, H. Nakamura, Phys. Chem. Chem. Phys. 2008, 10, 1374.
- (2008) Phys. Chem. Chem. Phys. , vol.10 , pp. 1374
- Mil'Nikov, G.¹ Nakamura, H.²

86
- 80655144838
- Y. Ootani, T. Taketsugu, J. Comput. Chem. 2011, 33, 60.
- (2011) J. Comput. Chem. , vol.33 , pp. 60
- Ootani, Y.¹ Taketsugu, T.²

87
- 0002122384
- K. Müller, Angew. Chem. Int. Ed. 1980, 19, 1.
- (1980) Angew. Chem. Int. Ed. , vol.19 , pp. 1
- Müller, K.¹

88
- 0342415826
- J. W. McIver, Jr., A. Komornicki, J. Am. Chem. Soc. 1972, 94, 2625.
- (1972) J. Am. Chem. Soc. , vol.94 , pp. 2625
- McIver, J.W.¹ Komornicki, A.²

89
- 0000383501
- A. Komornicki, K. Ishida, K. Morokuma, Chem. Phys. Lett. 1977, 45, 595.
- (1977) Chem. Phys. Lett. , vol.45 , pp. 595
- Komornicki, A.¹ Ishida, K.² Morokuma, K.³

90
- 36749114393
- C. J. Cerjan, W. H. Miller, J. Chem. Phys. 1981, 75, 2800.
- (1981) J. Chem. Phys. , vol.75 , pp. 2800
- Cerjan, C.J.¹ Miller, W.H.²

91
- 84986439201
- H. B. Schlegel, J. Comput. Chem. 1982, 3, 214.
- (1982) J. Comput. Chem. , vol.3 , pp. 214
- Schlegel, H.B.¹

92
- 23544434995
- J. T. Golab, D. L. Yeager, P. Jørgensen, Chem. Phys. 1983, 78, 175.
- (1983) Chem. Phys. , vol.78 , pp. 175
- Golab, J.T.¹ Yeager, D.L.² Jørgensen, P.³

93
- 0039047376
- A. Banerjee, N. Adams, J. Simons, R. Shepard, J. Phys. Chem. 1985, 89, 52.
- (1985) J. Phys. Chem. , vol.89 , pp. 52
- Banerjee, A.¹ Adams, N.² Simons, J.³ Shepard, R.⁴

94
- 0001717840
- T. Helgaker, Chem. Phys. Lett. 1991, 182, 503.
- (1991) Chem. Phys. Lett. , vol.182 , pp. 503
- Helgaker, T.¹

95
- 33845540187
- P. Culot, G. Dive, V. H. Nguyen, J. M. Ghuysen, Theor. Chim. Acta 1992, 82, 189.
- (1992) Theor. Chim. Acta , vol.82 , pp. 189
- Culot, P.¹ Dive, G.² Nguyen, V.H.³ Ghuysen, J.M.⁴

96
- 0001039063
- Ö. Farkas, H. B. Schlegel, J. Chem. Phys. 1999, 111, 10806.
- (1999) J. Chem. Phys. , vol.111 , pp. 10806
- Farkas, Ö.¹ Schlegel, H.B.²

97
- 49649134891
- D. M. Hayes, K. Morokuma, Chem. Phys. Lett. 1972, 12, 539.
- (1972) Chem. Phys. Lett. , vol.12 , pp. 539
- Hayes, D.M.¹ Morokuma, K.²

98
- 36749112869
- R. L. Jaffe, D. M. Hayes, K. Morokuma, J. Chem. Phys. 1974, 60, 5108.
- (1974) J. Chem. Phys. , vol.60 , pp. 5108
- Jaffe, R.L.¹ Hayes, D.M.² Morokuma, K.³

99
- 77952343449
- S. K. Burger, P. W. Ayers, J. Chem. Theory Comput. 2010, 6, 1490.
- (2010) J. Chem. Theory Comput. , vol.6 , pp. 1490
- Burger, S.K.¹ Ayers, P.W.²

100
- 84863663619
- C. Shang, Z.-P. Liu, J. Chem. Theory Comput. 2012, 8, 2215.
- (2012) J. Chem. Theory Comput. , vol.8 , pp. 2215
- Shang, C.¹ Liu, Z.-P.²

101
- 0001149392
- T. A. Halgren, W. N. Lipscomb, Chem. Phys. Lett. 1977, 49, 225.
- (1977) Chem. Phys. Lett. , vol.49 , pp. 225
- Halgren, T.A.¹ Lipscomb, W.N.²

102
- 37049108301
- M. J. S. Dewar, E. F. Healy, J. J. P. Stewart, J. Chem. Soc., Faraday Trans. 2 1984, 80, 227.
- (1984) J. Chem. Soc., Faraday Trans. 2 , vol.80 , pp. 227
- Dewar, M.J.S.¹ Healy, E.F.² Stewart, J.J.P.³

103
- 0000603016
- R. Elber, M. Karplus, Chem. Phys. Lett. 1987, 139, 375.
- (1987) Chem. Phys. Lett. , vol.139 , pp. 375
- Elber, R.¹ Karplus, M.²

104
- 0013517679
- C. Choi, R. Elber, J. Chem. Phys. 1991, 94, 751.
- (1991) J. Chem. Phys. , vol.94 , pp. 751
- Choi, C.¹ Elber, R.²

105
- 0000560755
- V. Ionova, E. A. Carter, J. Chem. Phys. 1993, 98, 6377.
- (1993) J. Chem. Phys. , vol.98 , pp. 6377
- Ionova, V.¹ Carter, E.A.²

106
- 0034513054
- G. Henkelman, B. P. Uberuaga, H. Jónsson, J. Chem. Phys. 2000, 113, 9901.
- (2000) J. Chem. Phys. , vol.113 , pp. 9901
- Henkelman, G.¹ Uberuaga, B.P.² Jónsson, H.³

107
- 0036696910
- W. E, W. Ren, E. Vanden-Eijnden, Phys. Rev. B 2002, 66, 052301.
- (2002) Phys. Rev. B , vol.66 , pp. 052301
- E, W.¹ Ren, W.² Vanden-Eijnden, E.³

108
- 0037460604
- P. T. Olsen, F. Jensen, J. Chem. Phys. 2003, 118, 3523.
- (2003) J. Chem. Phys. , vol.118 , pp. 3523
- Olsen, P.T.¹ Jensen, F.²

109
- 2442486484
- B. Peters, A. Heyden, A. T. Bell, A. Chakraborty, J. Chem. Phys. 2004, 120, 7877.
- (2004) J. Chem. Phys. , vol.120 , pp. 7877
- Peters, B.¹ Heyden, A.² Bell, A.T.³ Chakraborty, A.⁴

110
- 14544268134
- S. Maeda, K. Ohno, Chem. Phys. Lett. 2005, 404, 95.
- (2005) Chem. Phys. Lett. , vol.404 , pp. 95
- Maeda, S.¹ Ohno, K.²

111
- 34547647950
- S. Maeda, K. Ohno, J. Chem. Phys. 2006, 124, 174306.
- (2006) J. Chem. Phys. , vol.124 , pp. 174306
- Maeda, S.¹ Ohno, K.²

112
- 84890489904
- X.-J. Zhang, C. Shang, Z.-P. Liu, J. Chem. Theory Comput. 2013, 9, 5745.
- (2013) J. Chem. Theory Comput. , vol.9 , pp. 5745
- Zhang, X.-J.¹ Shang, C.² Liu, Z.-P.³

113
- 0000560754
- J.-Q. Sun, K. Ruedenberg, J. Chem. Phys. 1993, 98, 9707.
- (1993) J. Chem. Phys. , vol.98 , pp. 9707
- Sun, J.-Q.¹ Ruedenberg, K.²

114
- 36449004573
- Y. Abashkin, N. Russo, J. Chem. Phys. 1994, 100, 4477.
- (1994) J. Chem. Phys. , vol.100 , pp. 4477
- Abashkin, Y.¹ Russo, N.²

115
- 0000570910
- Bondensgård, F. Jensen, J. Chem. Phys. 1996, 104, 8025.
- (1996) J. Chem. Phys. , vol.104 , pp. 8025
- Bondensgård¹ Jensen, F.²

116
- 0001407648
- W. Quapp, M. Hirsch, O. Imig, D. Heidrich, J. Comput. Chem. 1998, 19, 1087.
- (1998) J. Comput. Chem. , vol.19 , pp. 1087
- Quapp, W.¹ Hirsch, M.² Imig, O.³ Heidrich, D.⁴

117
- 0040958778
- M. Černohorský, S. Kettou, J. Koča, J. Chem. Inf. Comput. Sci. 1999, 39, 705.
- (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 705
- Černohorský, M.¹ Kettou, S.² Koča, J.³

118
- 84863091360
- K. M. Westerberg, C. A. Floudas, J. Chem. Phys. 1999, 110, 9259.
- (1999) J. Chem. Phys. , vol.110 , pp. 9259
- Westerberg, K.M.¹ Floudas, C.A.²

119
- 0034704849
- K. K. Irikura, R. D. Johnson, III, J. Phys. Chem. A 2000, 104, 2191.
- (2000) J. Phys. Chem. A , vol.104 , pp. 2191
- Irikura, K.K.¹ Johnson, R.D.²

120
- 0037080723
- E. M. Müller, A. de Meijere, H. Grubmüller, J. Chem. Phys. 2002, 116, 897.
- (2002) J. Chem. Phys. , vol.116 , pp. 897
- Müller, E.M.¹ De Meijere, A.² Grubmüller, H.³

121
- 85028164248
- P. M. Zimmerman, J. Comput. Chem. 2013, 34, 3043.
- (2013) J. Comput. Chem. , vol.34 , pp. 3043
- Zimmerman, P.M.¹

122
- 0000828720
- H. L. Davis, D. J. Wales, R. S. Berry, J. Chem. Phys. 1990, 92, 4308.
- (1990) J. Chem. Phys. , vol.92 , pp. 4308
- Davis, H.L.¹ Wales, D.J.² Berry, R.S.³

123
- 33751385913
- C. J. Tsai, K. D. Jordan, J. Phys. Chem. 1993, 97, 11227.
- (1993) J. Phys. Chem. , vol.97 , pp. 11227
- Tsai, C.J.¹ Jordan, K.D.²

124
- 0001505621
- J. P. K. Doye, D. J. Wales, Z. Phys. D 1997, 40, 194.
- (1997) Z.Phys. D , vol.40 , pp. 194
- Doye, J.P.K.¹ Wales, D.J.²

125
- 0002971332
- D. J. Wales, J. P. K. Doye, M. A. Miller, P. N. Mortenson, T. R. Walsh, Adv. Chem. Phys. 2000, 115, 1.
- (2000) Adv. Chem. Phys. , vol.115 , pp. 1
- Wales, D.J.¹ Doye, J.P.K.² Miller, M.A.³ Mortenson, P.N.⁴ Walsh, T.R.⁵

126
- 33745044234
- D. J. Wales, Int. Rev. Phys. Chem. 2006, 25, 237.
- (2006) Int. Rev. Phys. Chem. , vol.25 , pp. 237
- Wales, D.J.¹

127
- 0347131010
- K. Ohno, S. Maeda, Chem. Phys. Lett. 2004, 384, 277.
- (2004) Chem. Phys. Lett. , vol.384 , pp. 277
- Ohno, K.¹ Maeda, S.²

128
- 22744435441
- S. Maeda, K. Ohno, J. Phys. Chem. A 2005, 109, 5742.
- (2005) J. Phys. Chem. A , vol.109 , pp. 5742
- Maeda, S.¹ Ohno, K.²

129
- 84874077775
- S. Maeda, K. Ohno, K. Morokuma, Phys. Chem. Chem. Phys. 2013, 15, 3683.
- (2013) Phys. Chem. Chem. Phys. , vol.15 , pp. 3683
- Maeda, S.¹ Ohno, K.² Morokuma, K.³

130
- 77954238987
- S. Maeda, K. Morokuma, J. Chem. Phys. 2010, 132, 241102.
- (2010) J. Chem. Phys. , vol.132 , pp. 241102
- Maeda, S.¹ Morokuma, K.²

131
- 80051639102
- S. Maeda, K. Morokuma, J. Chem. Theory Comput. 2011, 7, 2335.
- (2011) J. Chem. Theory Comput. , vol.7 , pp. 2335
- Maeda, S.¹ Morokuma, K.²

132
- 84890114906
- S. Maeda, T. Taketsugu, K. Morokuma, J. Comput. Chem. 2014, 35, 166.
- (2014) J. Comput. Chem. , vol.35 , pp. 166
- Maeda, S.¹ Taketsugu, T.² Morokuma, K.³

133
- 0000370391
- O. M. Becker, M. Karplus, J. Chem. Phys. 1997, 106, 1495.
- (1997) J. Chem. Phys. , vol.106 , pp. 1495
- Becker, O.M.¹ Karplus, M.²

134
- 85028153169
- D. J. Wales, M. A. Miller, T. R. Walsh, Nature 1998, 394, 753.
- (1998) Nature , vol.394 , pp. 753
- Wales, D.J.¹ Miller, M.A.² Walsh, T.R.³

135
- 33751283977
- D. J. Wales, T. V. Bogdan, J. Phys. Chem. B 2006, 110, 20765.
- (2006) J. Phys. Chem. B , vol.110 , pp. 20765
- Wales, D.J.¹ Bogdan, T.V.²

136
- 0017100947
- A. Warshel, M. Levitt, J. Mol. Biol. 1976, 103, 227.
- (1976) J. Mol. Biol. , vol.103 , pp. 227
- Warshel, A.¹ Levitt, M.²

137
- 84988053595
- U. C. Singh, P. A. Kollman, J. Comput. Chem. 1986, 7, 718.
- (1986) J. Comput. Chem. , vol.7 , pp. 718
- Singh, U.C.¹ Kollman, P.A.²

138
- 84986513644
- M. J. Field, P. A. Bash, M. Karplus, J. Comput. Chem. 1990, 11, 700.
- (1990) J. Comput. Chem. , vol.11 , pp. 700
- Field, M.J.¹ Bash, P.A.² Karplus, M.³

139
- 84986527758
- F. Maseras, K. Morokuma, J. Comput. Chem. 1995, 16, 1170.
- (1995) J. Comput. Chem. , vol.16 , pp. 1170
- Maseras, F.¹ Morokuma, K.²

140
- 60349127442
- H. M. Senn, W. Thiel, Angew. Chem. Int. Ed. 2009, 48, 1198.
- (2009) Angew. Chem. Int. Ed. , vol.48 , pp. 1198
- Senn, H.M.¹ Thiel, W.²

141
- 84857095543
- L. W. Chung, H. Hirao, X. Li, K. Morokuma, WIREs Comput. Mol. Sci. 2012, 2, 327.
- (2012) WIREs Comput. Mol. Sci. , vol.2 , pp. 327
- Chung, L.W.¹ Hirao, H.² Li, X.³ Morokuma, K.⁴

142
- 0037473497
- T. Vreven, K. Morokuma, Ö. Farkas, H. B. Schlegel, M. J. Frisch, J. Comput. Chem. 2003, 24, 760.
- (2003) J. Comput. Chem. , vol.24 , pp. 760
- Vreven, T.¹ Morokuma, K.² Farkas, Ö.³ Schlegel, H.B.⁴ Frisch, M.J.⁵

143
- 33746382178
- T. Vreven, M. J. Frisch, K. N. Kudin, H. B. Schlegel, K. Morokuma, Mol. Phys. 2006, 104, 701.
- (2006) Mol. Phys. , vol.104 , pp. 701
- Vreven, T.¹ Frisch, M.J.² Kudin, K.N.³ Schlegel, H.B.⁴ Morokuma, K.⁵

144
- 74049164876
- S. Maeda, K. Ohno, K. Morokuma, J. Chem. Theory Comput. 2009, 5, 2734.
- (2009) J. Chem. Theory Comput. , vol.5 , pp. 2734
- Maeda, S.¹ Ohno, K.² Morokuma, K.³

145
- 79958092055
- H. P. Hratchian, M. J. Frisch, J. Chem. Phys. 2011, 134, 204103.
- (2011) J. Chem. Phys. , vol.134 , pp. 204103
- Hratchian, H.P.¹ Frisch, M.J.²

146
- 84870869864
- S. Maeda, E. Abe, M. Hatanaka, T. Taketsugu, K. Morokuma, J. Chem. Theory Comput. 2012, 8, 5058.
- (2012) J. Chem. Theory Comput. , vol.8 , pp. 5058
- Maeda, S.¹ Abe, E.² Hatanaka, M.³ Taketsugu, T.⁴ Morokuma, K.⁵

147
- 84881467946
- I. Polyak, E. Boulanger, K. Sen, W. Thiel, Phys. Chem. Chem. Phys. 2013, 15, 14188.
- (2013) Phys. Chem. Chem. Phys. , vol.15 , pp. 14188
- Polyak, I.¹ Boulanger, E.² Sen, K.³ Thiel, W.⁴

148
- 61449147171
- M. Lundberg, T. Kawatsu, T. Vreven, M. J. Frisch, K. Morokuma, J. Chem. Theory Comput. 2009, 5, 222.
- (2009) J. Chem. Theory Comput. , vol.5 , pp. 222
- Lundberg, M.¹ Kawatsu, T.² Vreven, T.³ Frisch, M.J.⁴ Morokuma, K.⁵

149
- 84986513718
- J. M. Bofill, J. Comput. Chem. 1994, 15, 1.
- (1994) J. Comput. Chem. , vol.15 , pp. 1
- Bofill, J.M.¹

150
- 84873740661
- J. M. Bofill, W. Quapp, J. Math. Chem. 2013, 51, 1099.
- (2013) J. Math. Chem. , vol.51 , pp. 1099
- Bofill, J.M.¹ Quapp, W.²

151
- 84875760613
- A. Barducci, M. Bonomi and M. Parrinello, WIREs Comput. Mol. Sci. 2011, 1, 826.
- (2011) WIREs Comput. Mol. Sci. , vol.1 , pp. 826
- Barducci, A.¹ Bonomi, M.² Parrinello, M.³

152
- 32344433949
- Elsevier B.V.: Amsterdam
- L. Kürti, B. Czakó, Strategic Applications of Named Reactions in Organic Synthesis; Elsevier B.V.: Amsterdam, 2005.
- (2005) Strategic Applications of Named Reactions in Organic Synthesis
- Kürti, L.¹ Czakó, B.²

153
- 0001240817
- R. L. Vance, N. G. Rondan, K. N. Houk, F. Jensen, W. Thatcher Borden, A. Komornicki, E. Wimmer, J. Am. Chem. Soc. 1988, 110, 2314.
- (1988) J. Am. Chem. Soc. , vol.110 , pp. 2314
- Vance, R.L.¹ Rondan, N.G.² Houk, K.N.³ Jensen, F.⁴ Thatcher Borden, W.⁵ Komornicki, A.⁶ Wimmer, E.⁷

154
- 84970541898
- L. Radom, N. V. Riggs, Aust. J. Chem. 1980, 33, 249.
- (1980) Aust. J. Chem. , vol.33 , pp. 249
- Radom, L.¹ Riggs, N.V.²

155
- 33845554522
- H. B. Schlegel, P. Gund, E. M. Fluder, J. Am. Chem. Soc. 1982, 104, 5347.
- (1982) J. Am. Chem. Soc. , vol.104 , pp. 5347
- Schlegel, H.B.¹ Gund, P.² Fluder, E.M.³

156
- 0013611992
- T. Kskumoto, K. Saito, A. Imamura, J. Phys. Chem. 1985, 89, 2286.
- (1985) J. Phys. Chem. , vol.89 , pp. 2286
- Kskumoto, T.¹ Saito, K.² Imamura, A.³

157
- 0000778707
- X.-C. Wang, J. Nichols, M. Feyereisen, M. Gutowski, J. Boatz, A. D. J. Haymet, J. Simons, J. Phys. Chem. 1991, 95, 10419.
- (1991) J. Phys. Chem. , vol.95 , pp. 10419
- Wang, X.-C.¹ Nichols, J.² Feyereisen, M.³ Gutowski, M.⁴ Boatz, J.⁵ Haymet, A.D.J.⁶ Simons, J.⁷

158
- 0001873206
- A. L. Sobolewski, J. Photochem. Photobiol. A: Chem. 1995, 89, 89.
- (1995) J. Photochem. Photobiol. A: Chem. , vol.89 , pp. 89
- Sobolewski, A.L.¹

159
- 33748480436
- M. T. Nguyen, D. Sengupta, L. G. Vanquickenborne, J. Phys. Chem. 1996, 100, 10956.
- (1996) J. Phys. Chem. , vol.100 , pp. 10956
- Nguyen, M.T.¹ Sengupta, D.² Vanquickenborne, L.G.³

160
- 0000757549
- J. M. Martell, H. T. Yu, J. D. Goddard, Mol. Phys. 1997, 92, 497.
- (1997) Mol. Phys. , vol.92 , pp. 497
- Martell, J.M.¹ Yu, H.T.² Goddard, J.D.³

161
- 0001451929
- D. Liu, W.-H. Fang, X.-Y. Fu, Chem. Phys. Lett. 2000, 318, 291.
- (2000) Chem. Phys. Lett. , vol.318 , pp. 291
- Liu, D.¹ Fang, W.-H.² Fu, X.-Y.³

162
- 33746328892
- D. Du, A. Fu, Z. Zhou, Int. J. Quant. Chem. 2004, 99, 1.
- (2004) Int. J. Quant. Chem. , vol.99 , pp. 1
- Du, D.¹ Fu, A.² Zhou, Z.³

163
- 30544445104
- F. Duvernay, A. Trivella, F. Borget, S. Coussan, J.-P. Aycard, T. Chiavassa, J. Phys. Chem. A 2005, 109, 11155.
- (2005) J. Phys. Chem. A , vol.109 , pp. 11155
- Duvernay, F.¹ Trivella, A.² Borget, F.³ Coussan, S.⁴ Aycard, J.-P.⁵ Chiavassa, T.⁶

164
- 77957912073
- M. Eckert-Maksić, M. Vazdar, M. Ruckenbauer, M. Barbatti, T. Müller, H. Lischka, Phys. Chem. Chem. Phys. 2010, 12, 12719.
- (2010) Phys. Chem. Chem. Phys. , vol.12 , pp. 12719
- Eckert-Maksić, M.¹ Vazdar, M.² Ruckenbauer, M.³ Barbatti, M.⁴ Müller, T.⁵ Lischka, H.⁶

165
- 79851472027
- V. S. Nguyen, H. L. Abbott, M. M. Dawley, T. M. Orlando, J. Leszczynski, M. T. Nguyen, J. Phys. Chem. A 2011, 115, 841.
- (2011) J. Phys. Chem. A , vol.115 , pp. 841
- Nguyen, V.S.¹ Abbott, H.L.² Dawley, M.M.³ Orlando, T.M.⁴ Leszczynski, J.⁵ Nguyen, M.T.⁶

166
- 80455130085
- M. Ferus, P. Kubelík, S. Civiš, J. Phys. Chem. A 2011, 115, 12132.
- (2011) J. Phys. Chem. A , vol.115 , pp. 12132
- Ferus, M.¹ Kubelík, P.² Civiš, S.³

167
- 84893445507
- M. Ferus, R. Michalčíková, V. Shestivská, J. Šponer, J. E. Šponer, S. Civiš, J. Phys. Chem. A 2014, 118, 719.
- (2014) J. Phys. Chem. A , vol.118 , pp. 719
- Ferus, M.¹ Michalčíková, R.² Shestivská, V.³ Šponer, J.⁴ Šponer, J.E.⁵ Civiš, S.⁶

168
- 84890116624
- S. Maeda, Y. Osada, Y. Harabuchi, T. Taketsugu, K. Morokuma, K. Ohno, GRRM, a Developmental Version at Hokkaido University.
- GRRM, a Developmental Version at Hokkaido University
- Maeda, S.¹ Osada, Y.² Harabuchi, Y.³ Taketsugu, T.⁴ Morokuma, K.⁵ Ohno, K.⁶

170
- 0012921377
- H. Hirao, Y. Nagae, M. Nagaoka, Chem. Phys. Lett. 2001, 348, 350.
- (2001) Chem. Phys. Lett. , vol.348 , pp. 350
- Hirao, H.¹ Nagae, Y.² Nagaoka, M.³

171
- 43949083733
- H. Hu, W. Yang, Annu. Rev. Phys. Chem. 2008, 59, 573.
- (2008) Annu. Rev. Phys. Chem. , vol.59 , pp. 573
- Hu, H.¹ Yang, W.²

172
- 84855668871
- T. Kosugi, S. Hayashi, J. Chem. Theory Comput. 2012, 8, 322.
- (2012) J. Chem. Theory Comput. , vol.8 , pp. 322
- Kosugi, T.¹ Hayashi, S.²

173
- 84869114912
- Y. Harabuchi, A. Nakayama, T. Taketsugu, Comput. Theor. Chem. 2012, 1000, 70.
- (2012) Comput. Theor. Chem. , vol.1000 , pp. 70
- Harabuchi, Y.¹ Nakayama, A.² Taketsugu, T.³

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