SCOPUS 정보 검색 플랫폼

Journal of Chemical Theory and Computation

Volumn 6, Issue 3, 2010, Pages 727-734

An assessment of density functional methods for potential energy curves of nonbonded interactions: The XYG3 and B97-D approximations

(4) Vázquez Mayagoitia, Álvaro a Sherrill, C David b Aprà, Edoardo c Sumpter, Bobby G c

a UNIVERSITY OF TENNESSEE (United States)

b GEORGIA INSTITUTE OF TECHNOLOGY (United States)

c OAK RIDGE NATIONAL LABORATORY (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77949679522 PISSN: 15499618 EISSN: 15499626 Source Type: Journal
DOI: 10.1021/ct900551z Document Type: Article

Times cited : (88)

References (72)

1
- 0003668231
- Wiley: New York
- Steed, J. W.; Atwood, J. L. Supramolecular Chemistry: A Concise Introduction; Wiley: New York, 2000.
- (2000) Supramolecular Chemistry: A Concise Introduction
- Steed, J.W.¹ Atwood, J.L.²

2
- 0003883870
- VCH: New York
- Lehn, J.-M. Supramolecular Chemistry: Concepts and Perspectives; VCH: New York, 1995.
- (1995) Supramolecular Chemistry: Concepts and Perspectives
- Lehn, J.-M.¹

3
- 0008682583
- Diederich, F., Künzer, H., Eds., Springer: New York
- Diederich, F., Künzer, H., Eds. Recent Trends in Molecular Recognition; Springer: New York, 1998.
- (1998) Recent Trends in Molecular Recognition

4
- 0242417008
- Meyer, E. A.; Castellano, R. K.; Diederich, F. Angew. Chem., Int. Ed. 2003, 42, 1210-1250.
- (2003) Angew. Chem. Int. Ed. , vol.42 , pp. 1210-1250
- Meyer, E.A.¹ Castellano, R.K.² Diederich, F.³

5
- 70349466392
- Sherrill, C. D.; Sumpter, B. G.; Sinnokrot, M. O.; Marshall, M. S.; Hohenstein, E. G.; Walker, R. C.; Gould, I. R. J. Comput. Chem. 2009, 30, 2187-2193.
- (2009) J. Comput. Chem. , vol.30 , pp. 2187-2193
- Sherrill, C.D.¹ Sumpter, B.G.² Sinnokrot, M.O.³ Marshall, M.S.⁴ Hohenstein, E.G.⁵ Walker, R.C.⁶ Gould, I.R.⁷

6
- 0037721149
- Hobza, P.; Selzle, H. L.; Schlag, E. W. J. Phys. Chem. 1996, 100, 18790-18794.
- (1996) J. Phys. Chem. , vol.100 , pp. 18790-18794
- Hobza, P.¹ Selzle, H.L.² Schlag, E.W.³

7
- 0035281210
- Tsuzuki, S.; Lüthi, H. P. J. Chem. Phys. 2001, 114, 3949.
- (2001) J. Chem. Phys. , vol.114 , pp. 3949
- Tsuzuki, S.¹ Lüthi, H.P.²

8
- 33749607747
- Sinnokrot, M. O.; Sherrill, C. D. J. Phys. Chem. A 2006, 110, 10656-10668.
- (2006) J. Phys. Chem. A , vol.110 , pp. 10656-10668
- Sinnokrot, M.O.¹ Sherrill, C.D.²

9
- 0006244148
- Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479-483.
- (1989) Chem. Phys. Lett. , vol.157 , pp. 479-483
- Raghavachari, K.¹ Trucks, G.W.² Pople, J.A.³ Head-Gordon, M.⁴

10
- 37549004997
- Kristyán, S.; Pulay, P. Chem. Phys. Lett. 1994, 229, 175-180.
- (1994) Chem. Phys. Lett. , vol.229 , pp. 175-180
- Kristyán, S.¹ Pulay, P.²

11
- 4143129098
- Johnson, E. R.; Wolkow, R. A.; DiLabio, G. A. Chem. Phys. Lett. 2004, 394, 334-338.
- (2004) Chem. Phys. Lett. , vol.394 , pp. 334-338
- Johnson, E.R.¹ Wolkow, R.A.² Dilabio, G.A.³

12
- 0037039459
- Wu, Q.; Yang, W. J. Chem. Phys. 2002, 116, 515-524.
- (2002) J. Chem. Phys. , vol.116 , pp. 515-524
- Wu, Q.¹ Yang, W.²

13
- 4043164887
- Grimme, S. J. Comput. Chem. 2004, 25, 1463-1473.
- (2004) J. Comput. Chem. , vol.25 , pp. 1463-1473
- Grimme, S.¹

14
- 1542396762
- Zimmerli, U.; Parrinello, M.; Koumoutsakos, P. J. Chem. Phys. 2004, 120, 2693.
- (2004) J. Chem. Phys. , vol.120 , pp. 2693
- Zimmerli, U.¹ Parrinello, M.² Koumoutsakos, P.³

15
- 33750559983
- Grimme, S. J. Comput. Chem. 2006, 27, 1787-1799.
- (2006) J. Comput. Chem. , vol.27 , pp. 1787-1799
- Grimme, S.¹

16
- 33846595224
- Jurečka, P.; Černý, J.; Hobza, P.; Salahub, D. R. J. Comput. Chem. 2007, 28, 555-569.
- (2007) J. Comput. Chem. , Issue.28 , pp. 555-569
- Jurečka, P.¹ Černý, J.² Hobza, P.³ Salahub, D.R.⁴

17
- 58149235202
- Hohenstein, E. G.; Chill, S. T.; Sherrill, C. D. J. Chem. Theory Comput. 2008, 4, 1996-2000.
- (2008) J. Chem. Theory Comput. , vol.4 , pp. 1996-2000
- Hohenstein, E.G.¹ Chill, S.T.² Sherrill, C.D.³

18
- 70349249418
- Sherrill, C. D.; Takatani, T.; Hohenstein, E. G. J. Phys. Chem. A 2009, 113, 10146-10159.
- (2009) J. Phys. Chem. A , vol.113 , pp. 10146-10159
- Sherrill, C.D.¹ Takatani, T.² Hohenstein, E.G.³

19
- 1542297780
- Xu, X.; Goddard, W. A. Proc. Natl. Acad. Sci. U.S.A. 2003, 101, 2673-2677.
- (2003) Proc. Natl. Acad. Sci. U.S.A. , vol.101 , pp. 2673-2677
- Xu, X.¹ Goddard, W.A.²

20
- 27344452533
- Zhao, Y.; Schultz, N. E.; Truhlar, D. G. J. Chem. Phys. 2005, 123, 161103.
- (2005) J. Chem. Phys. , vol.123 , pp. 161103
- Zhao, Y.¹ Schultz, N.E.² Truhlar, D.G.³

21
- 33646464890
- Zhao, Y.; Schultz, N. E.; Truhlar, D. G. J. Chem. Theory Comput. 2006, 2, 364-382.
- (2006) J. Chem. Theory Comput. , vol.2 , pp. 364-382
- Zhao, Y.¹ Schultz, N.E.² Truhlar, D.G.³

22
- 33845328066
- Zhao, Y.; Truhlar, D. G. J. Chem. Phys. 2006, 125, 194101.
- (2006) J. Chem. Phys. , vol.125 , pp. 194101
- Zhao, Y.¹ Truhlar, D.G.²

23
- 43049141516
- Zhao, Y.; Truhlar, D. G. Theor. Chem. Acc. 2008, 120, 215-241.
- (2008) Theor. Chem. Acc. , vol.120 , pp. 215-241
- Zhao, Y.¹ Truhlar, D.G.²

24
- 19644400832
- von Lilienfeld, O. A.; Tavernelli, I.; Rothlisberger, U.; Sebastiani, D. Phys. Rev. Lett. 2004, 93, 153004-153007.
- (2004) Phys. Rev. Lett. , vol.93 , pp. 153004-153007
- Von Lilienfeld, O.A.¹ Tavernelli, I.² Rothlisberger, U.³ Sebastiani, D.⁴

25
- 33344455992
- von Lilienfeld, O. A.; Tavernelli, I.; Rothlisberger, U.; Sebastiani, D. Phys. Rev. B 2005, 71, 195119.
- (2005) Phys. Rev. B , vol.71 , pp. 195119
- Von Lilienfeld, O.A.¹ Tavernelli, I.² Rothlisberger, U.³ Sebastiani, D.⁴

26
- 3242718844
- Dion, M.; Rydberg, H.; Schröder, E.; Langreth, D. C.; Lundqvist, B. I. Phys. Rev. Lett. 2004, 92, 246401-246404.
- (2004) Phys. Rev. Lett. , vol.92 , pp. 246401-246404
- Dion, M.¹ Rydberg, H.² Schröder, E.³ Langreth, D.C.⁴ Lundqvist, B.I.⁵

27
- 28344439628
- Becke, A. D.; Johnson, E. R. J. Chem. Phys. 2005, 123, 154101.
- (2005) J. Chem. Phys. , vol.123 , pp. 154101
- Becke, A.D.¹ Johnson, E.R.²

28
- 23444462078
- Johnson, E. R.; Becke, A. D. J. Chem. Phys. 2005, 123, 024101.
- (2005) J. Chem. Phys. , vol.123 , pp. 024101
- Johnson, E.R.¹ Becke, A.D.²

29
- 34547648510
- Becke, A. D.; Johnson, E. R. J. Chem. Phys. 2006, 124, 014104.
- (2006) J. Chem. Phys. , vol.124 , pp. 014104
- Becke, A.D.¹ Johnson, E.R.²

30
- 65249160651
- Zhang, Y.; Xu, X.; Goddard, W. A. Proc. Natl. Acad. Sci. U.S.A. 2009, 106, 4963-4968.
- (2009) Proc. Natl. Acad. Sci. U.S.A. , vol.106 , pp. 4963-4968
- Zhang, Y.¹ Xu, X.² Goddard, W.A.³

31
- 34250817103
- Becke, A. D. J. Chem. Phys. 1993, 98, 1372-1377.
- (1993) J. Chem. Phys. , vol.98 , pp. 1372-1377
- Becke, A.D.¹

32
- 33751157732
- Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623-11627.
- (1994) J. Phys. Chem. , vol.98 , pp. 11623-11627
- Stephens, P.J.¹ Devlin, F.J.² Chabalowski, C.F.³ Frisch, M.J.⁴

33
- 0003569570
- Oxford University Press: New York
- Parr, R.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
- (1989) Density Functional Theory of Atoms and Molecules
- Parr, R.¹ Yang, W.²

34
- 84925190172
- Cambridge University Press: New York
- Kohanoff, J. Electronic Structure Calculations for Solids and Molecules: Theory and Computational Methods; Cambridge University Press: New York, 2006.
- (2006) Electronic Structure Calculations for Solids and Molecules: Theory and Computational Methods
- Kohanoff, J.¹

35
- 10644250257
- Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, B864-B871.
- (1964) Phys. Rev. , vol.136
- Hohenberg, P.¹ Kohn, W.²

36
- 0042113153
- Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133-A1138.
- (1965) Phys. Rev. , vol.140
- Kohn, W.¹ Sham, L.J.²

37
- 19844383203
- AIP: New York
- Perdew, J. P.; Schmidt, K. Jacobs Ladder of Density Functional Approximations for the Exchange-Correlation Energy; AIP: New York, 2001; Vol.577.
- (2001) Jacobs Ladder of Density Functional Approximations for the Exchange-Correlation Energy , vol.577
- Perdew, J.P.¹ Schmidt, K.²

38
- 0042060750
- Springer Verlag: Berlin Heidelberg
- Perdew, J.; Kurth, S. A Primer in Density Functional Theory; Springer Verlag: Berlin Heidelberg, 2003.
- (2003) A Primer in Density Functional Theory
- Perdew, J.¹ Kurth, S.²

39
- 26144450583
- Perdew, J. P.; Zunger, A. Phys. Rev. B 1981, 23, 5048-5079.
- (1981) Phys. Rev. B , vol.23 , pp. 5048-5079
- Perdew, J.P.¹ Zunger, A.²

40
- 0032383471
- Csonka, G.; Johnson, B. Theor. Chem. Acc. 1998, 99, 158-165.
- (1998) Theor. Chem. Acc. , vol.99 , pp. 158-165
- Csonka, G.¹ Johnson, B.²

41
- 4243841807
- Krieger, J. B.; Li, Y.; Iafrate, G. J. Phys. Rev. A 1992, 46, 5453-5458.
- (1992) Phys. Rev. A , vol.46 , pp. 5453-5458
- Krieger, J.B.¹ Li, Y.² Iafrate, G.J.³

42
- 11944252202
- Krieger, J.; Li, Y.; Iafrate, G. J. Phys. Rev. A 1992, 45, 101-126.
- (1992) Phys. Rev. A , vol.45 , pp. 101-126
- Krieger, J.¹ Li, Y.² Iafrate, G.J.³

43
- 0001639850
- Garza, J.; Nichols, J. A.; Dixon, D. A. J. Chem. Phys. 2000, 112, 7880.
- (2000) J. Chem. Phys. , vol.112 , pp. 7880
- Garza, J.¹ Nichols, J.A.² Dixon, D.A.³

44
- 24544463188
- Levy, M.; Perdew, J. P.; Sahni, V. Phys. Rev. A 1984, 30, 2745-2748.
- (1984) Phys. Rev. A , vol.30 , pp. 2745-2748
- Levy, M.¹ Perdew, J.P.² Sahni, V.³

45
- 0001226835
- Frydel, D.; Terilla, W. M.; Burke, K. J. Chem. Phys. 2000, 112, 5292-5297.
- (2000) J. Chem. Phys. , vol.112 , pp. 5292-5297
- Frydel, D.¹ Terilla, W.M.² Burke, K.³

46
- 35949004857
- Görling, A.; Levy, M. Phys. Rev. B 1993, 47, 13105.
- (1993) Phys. Rev. B , vol.47 , pp. 13105
- Görling, A.¹ Levy, M.²

47
- 62549163816
- Teale, A. M.; Coriani, S.; Helgaker, T. J. Chem. Phys. 2009, 130, 104111.
- (2009) J. Chem. Phys. , vol.130 , pp. 104111
- Teale, A.M.¹ Coriani, S.² Helgaker, T.³

48
- 49749146759
- Peach, M. J. G.; Miller, A. M.; Teale, A. M.; Tozer, D. J. J. Chem. Phys. 2008, 129, 064105.
- (2008) J. Chem. Phys. , vol.129 , pp. 064105
- Peach, M.J.G.¹ Miller, A.M.² Teale, A.M.³ Tozer, D.J.⁴

49
- 31144454180
- Grimme, S. J. Chem. Phys. 2006, 124, 034108.
- (2006) J. Chem. Phys. , vol.124 , pp. 034108
- Grimme, S.¹

50
- 24144447382
- Mori-Sánchez, P.; Wu, Q.; Yang, W. J. Chem. Phys. 2005, 123, 062204.
- (2005) J. Chem. Phys. , vol.123 , pp. 062204
- Mori-Sánchez, P.¹ Wu, Q.² Yang, W.³

51
- 0035848291
- Facco Bonetti, A.; Engel, E.; Schmid, R. N.; Dreizler, R. M. Phys. Rev. Lett 2001, 86, 2241-2244.
- (2001) Phys. Rev. Lett , vol.86 , pp. 2241-2244
- Facco Bonetti, A.¹ Engel, E.² Schmid, R.N.³ Dreizler, R.M.⁴

52
- 0037085811
- Grabowski, I.; Hirata, S.; Ivanov, S.; Bartlett, R. J. J. Chem. Phys. 2002, 116, 4415-4425.
- (2002) J. Chem. Phys. , vol.116 , pp. 4415-4425
- Grabowski, I.¹ Hirata, S.² Ivanov, S.³ Bartlett, R.J.⁴

53
- 38049123534
- Kümmel, S.; Kronik, L. Rev. Mod. Phys. 2008, 80, 3-60.
- (2008) Rev. Mod. Phys. , vol.80 , pp. 3-60
- Kümmel, S.¹ Kronik, L.²

54
- 0000269680
- Curtiss, L. A.; Redfern, P. C.; Raghavachari, K.; Pople, J. A. Chem. Phys. Lett. 1999, 313, 600-607.
- (1999) Chem. Phys. Lett. , vol.313 , pp. 600-607
- Curtiss, L.A.¹ Redfern, P.C.² Raghavachari, K.³ Pople, J.A.⁴

55
- 4243553426
- Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100.
- (1988) Phys. Rev. A , vol.38 , pp. 3098-3100
- Becke, A.D.¹

56
- 0345491105
- Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
- (1988) Phys. Rev. B , vol.37 , pp. 785-789
- Lee, C.¹ Yang, W.² Parr, R.G.³

57
- 38649135697
- Tarnopolsky, A.; Karton, A.; Sertchook, R.; Vuzman, D.; Martin, J. M. L. J. Phys. Chem. A 2008, 112, 3-8.
- (2008) J. Phys. Chem. A , vol.112 , pp. 3-8
- Tarnopolsky, A.¹ Karton, A.² Sertchook, R.³ Vuzman, D.⁴ Martin, J.M.L.⁵

58
- 58149147157
- Karton, A.; Tarnopolsky, A.; Lamére, J.-F.; Schatz, G. C.; Martin, J. M. L. J. Phys. Chem. A 2008, 112, 12868-12886.
- (2008) J. Phys. Chem. A , vol.112 , pp. 12868-12886
- Karton, A.¹ Tarnopolsky, A.² Lamére, J.-F.³ Schatz, G.C.⁴ Martin, J.M.L.⁵

59
- 47149091127
- Benighaus, T.; DiStasio, R., Jr.; Lochan, R.; Head-Gordon, M. J. Phys. Chem. A 2008, 112, 2702-2712.
- (2008) J. Phys. Chem. A , vol.112 , pp. 2702-2712
- Benighaus, T.¹ DiStasio Jr., R.² Lochan, R.³ Head-Gordon, M.⁴

60
- 34848916065
- Schwabe, T.; Grimme, S. Phys. Chem. Chem. Phys. 2007, 9, 3397-3406.
- (2007) Phys. Chem. Chem. Phys. , vol.9 , pp. 3397-3406
- Schwabe, T.¹ Grimme, S.²

61
- 0003770889
- Oxford University Press: New York
- Stone, A. The Theory of Intermolecular Forces; Oxford University Press: New York, 1997.
- (1997) The Theory of Intermolecular Forces
- Stone, A.¹

62
- 0344718335
- Becke, A. D. J. Chem. Phys. 1997, 107, 8554-8560.
- (1997) J. Chem. Phys. , vol.107 , pp. 8554-8560
- Becke, A.D.¹

63
- 0000109748
- Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 1997, 106, 1063-1079.
- (1997) J. Chem. Phys. , vol.106 , pp. 1063-1079
- Curtiss, L.A.¹ Raghavachari, K.² Redfern, P.C.³ Pople, J.A.⁴

64
- 22244474611
- Curtiss, L. A.; Redfern, P. C.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1998, 109, 42-55.
- (1998) J. Chem. Phys. , vol.109 , pp. 42-55
- Curtiss, L.A.¹ Redfern, P.C.² Raghavachari, K.³ Pople, J.A.⁴

65
- 22944484208
- Eichkorn, K.; Treutler, O.; Ošhm, H.; Hašser, M.; Ahlrichs, R. Chem. Phys. Lett. 1995, 240, 283-289.
- (1995) Chem. Phys. Lett. , vol.240 , pp. 283-289
- Eichkorn, K.¹ Treutler, O.² Ošhm, H.³ Hašser, M.⁴ Ahlrichs, R.⁵

66
- 4143095330
- Kendall, R. A.; Dunning, T. H.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
- (1992) J. Chem. Phys. , vol.96 , pp. 6796
- Kendall, R.A.¹ Dunning, T.H.² Harrison, R.J.³

67
- 84890021933
- Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553-566.
- (1970) Mol. Phys. , vol.19 , pp. 553-566
- Boys, S.F.¹ Bernardi, F.²

68
- 57149147607
- Version 5.1; Pacific Northwest National Laboratory: Richland, WA
- Bylaska, E. J.; de Jong, W. A.; Govind, N.; Kowalski, K.; Straatsma, T. P.; Valiev, M.; Wang, D.; Apra, E.; Windus, T. L.; Nichols, J. H. P.; Hirata, S.; Hackler, M. T.; Zhao, Y.; Fan, P.-D.; Harrison, R. J.; Dupuis, M.; Smith, D. M. A.; Nieplocha, J.; Tipparaju, V.; Krishnan, M.; Wu, Q.; Voorhis, T. V.; Auer, A. A.; Nooijen, M.; Brown, E.; Cisneros, G.; Fann, G. I.; Fruchtl, H.; Garza, J.; Hirao, K.; Kendall, R.; Nichols, J. A.; Tsemekhman, K.; Wolinski, K.; Anchell, J.; Bernholdt, D.; Borowski, P.; Clark, T.; Clerc, D.; Dachsel, H.; Deegan, M.; Dyall, K.; Elwood, D.; Glendening, E.; Gutowski, M.; Hess, A.; Jaffe, J.; Johnson, B.; Ju, J.; Kobayashi, R.; Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.; Nakajima, T.; Niu, S.; Pollack, L.; Rosing, M.; Sandrone, G.; Stave, M.; Taylor, H.; Thomas, G.; van Lenthe, J.; Wong, A.; Zhang, Z. NWChem, A Computational Chemistry Package for Parallel Computers, Version 5.1; Pacific Northwest National Laboratory: Richland, WA, 2007.
- (2007) A Computational Chemistry Package for Parallel Computers
- Bylaska, E.J.¹ De Jong, W.A.² Govind, N.³ Kowalski, K.⁴ Straatsma, T.P.⁵ Valiev, M.⁶ Wang, D.⁷ Apra, E.⁸ Windus, T.L.⁹ Nichols, J.H.P.¹⁰ Hirata, S.¹¹ Hackler, M.T.¹² Zhao, Y.¹³ Fan, P.-D.¹⁴ Harrison, R.J.¹⁵ Dupuis, M.¹⁶ Smith, D.M.A.¹⁷ Nieplocha, J.¹⁸ Tipparaju, V.¹⁹ Krishnan, M.²⁰ more..

69
- 0032502389
- Halkier, A.; Helgaker, T.; Jørgensen, P.; Klopper, W.; Koch, H.; Olsen, J.; Wilson, A. K. Chem. Phys. Lett. 1998, 286, 243-252.
- (1998) Chem. Phys. Lett. , vol.286 , pp. 243-252
- Halkier, A.¹ Helgaker, T.² Jørgensen, P.³ Klopper, W.⁴ Koch, H.⁵ Olsen, J.⁶ Wilson, A.K.⁷

70
- 37749003796
- Takatani, T.; Sherrill, C. D. Phys. Chem. Chem. Phys. 2007, 9, 6106-6114.
- (2007) Phys. Chem. Chem. Phys. , vol.9 , pp. 6106-6114
- Takatani, T.¹ Sherrill, C.D.²

71
- 61749087076
- Hohenstein, E. G.; Sherrill, C. D. J. Phys. Chem. A 2009, 113, 878-886.
- (2009) J. Phys. Chem. A , vol.113 , pp. 878-886
- Hohenstein, E.G.¹ Sherrill, C.D.²

72
- 58149263328
- Peverati, R.; Baldridge, K. J. Chem. Theory Comput. 2008, 4, 2030-2048.
- (2008) J. Chem. Theory Comput. , vol.4 , pp. 2030-2048
- Peverati, R.¹ Baldridge, K.²

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.