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Journal of Chemical Theory and Computation

Volumn 9, Issue 1, 2013, Pages 273-283

Assessment of a nonlocal correction scheme to semilocal density functional theory methods

(1) Heßelmann, Andreas a

a UNIVERSITY OF ERLANGEN NUREMBERG (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84872140845 PISSN: 15499618 EISSN: 15499626 Source Type: Journal
DOI: 10.1021/ct300735g Document Type: Article

Times cited : (29)

References (64)

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

2
- 84875674943
- Density functional theory with London dispersion corrections
- Please refer to the recent review: which gives a good overview of the different DFT methods that are corrected to include long-range correlation interactions
- Please refer to the recent review: Grimme, S. Density functional theory with London dispersion corrections Rev.: Comp. Mol. Sci. 2011, 1, 211 which gives a good overview of the different DFT methods that are corrected to include long-range correlation interactions
- (2011) Rev.: Comp. Mol. Sci. , vol.1 , pp. 211
- Grimme, S.¹

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

4
- 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

5
- 33846053175
- Zhao, Y.; Truhlar, D. G. J. Phys. Chem. 2006, 110, 13126
- (2006) J. Phys. Chem. , vol.110 , pp. 13126
- Zhao, Y.¹ Truhlar, D.G.²

6
- 58149236927
- Zhao, Y.; Truhlar, D. G. J. Chem. Theory Comput. 2008, 4, 1849
- (2008) J. Chem. Theory Comput. , vol.4 , pp. 1849
- Zhao, Y.¹ Truhlar, D.G.²

7
- 43049141516
- Zhao, Y.; Truhlar, D. G. Theor. Chem. Acc. 2008, 120, 215
- (2008) Theor. Chem. Acc. , vol.120 , pp. 215
- Zhao, Y.¹ Truhlar, D.G.²

8
- 58149235202
- Hohenstein, E. G.; Chill, S. T.; Sherrill, C. D. J. Chem. Theory Comput. 2008, 4, 1996
- (2008) J. Chem. Theory Comput. , vol.4 , pp. 1996
- Hohenstein, E.G.¹ Chill, S.T.² Sherrill, C.D.³

9
- 67651148334
- Johnson, E. R.; Becke, A. D.; Sherrill, C. D.; DiLabio, G. A. J. Chem. Phys. 2009, 131, 034111
- (2009) J. Chem. Phys. , vol.131 , pp. 034111
- Johnson, E.R.¹ Becke, A.D.² Sherrill, C.D.³ Dilabio, G.A.⁴

10
- 5844302556
- Andersson, Y.; Langreth, D. C.; Lundqvist, B. I. Phys. Rev. Lett. 1996, 76, 102
- (1996) Phys. Rev. Lett. , vol.76 , pp. 102
- Andersson, Y.¹ Langreth, D.C.² Lundqvist, B.I.³

11
- 3242718844
- Dion, M.; Rydberg, H.; Schröder, E.; Langreth, D. C.; Lundqvist, B. I. Phys. Rev. Lett. 2004, 92, 246401
- (2004) Phys. Rev. Lett. , vol.92 , pp. 246401
- Dion, M.¹ Rydberg, H.² Schröder, E.³ Langreth, D.C.⁴ Lundqvist, B.I.⁵

12
- 13944261578
- Langreth, D. C.; Dion, M.; Rydberg, H.; Schröder, E.; Hylgaard, P.; Lundqvist, B. I. Int. J. Quantum Chem. 2005, 101, 599
- (2005) Int. J. Quantum Chem. , vol.101 , pp. 599
- Langreth, D.C.¹ Dion, M.² Rydberg, H.³ Schröder, E.⁴ Hylgaard, P.⁵ Lundqvist, B.I.⁶

13
- 68749098493
- Vydrov, O. A.; Van Voorhis, T. Phys. Rev. Lett. 2009, 103, 063004
- (2009) Phys. Rev. Lett. , vol.103 , pp. 063004
- Vydrov, O.A.¹ Van Voorhis, T.²

14
- 77952379639
- Vydrov, O. A.; Van Voorhis, T. J. Chem. Phys. 2010, 132, 164113
- (2010) J. Chem. Phys. , vol.132 , pp. 164113
- Vydrov, O.A.¹ Van Voorhis, T.²

15
- 78650908745
- Vydrov, O. A.; Van Voorhis, T. J. Chem. Phys. 2010, 133, 244103
- (2010) J. Chem. Phys. , vol.133 , pp. 244103
- Vydrov, O.A.¹ Van Voorhis, T.²

16
- 33744470857
- Jurečka, P.; Šponer, J.; Černý, J.; Hobza, P. Phys. Chem. Chem. Phys. 2006, 8, 1985
- (2006) Phys. Chem. Chem. Phys. , vol.8 , pp. 1985
- Jurečka, P.¹ Šponer, J.² Černý, J.³ Hobza, P.⁴

17
- 0035932162
- Elstner, M.; Hobza, P.; Frauenheim, T.; Suhai, S.; Kaxiras, E. J. Chem. Phys. 2001, 114, 5149
- (2001) J. Chem. Phys. , vol.114 , pp. 5149
- Elstner, M.¹ Hobza, P.² Frauenheim, T.³ Suhai, S.⁴ Kaxiras, E.⁵

18
- 0037039459
- Wu, Q.; Yang, W. J. Chem. Phys. 2002, 116, 515
- (2002) J. Chem. Phys. , vol.116 , pp. 515
- Wu, Q.¹ Yang, W.²

19
- 33750559983
- Grimme, S. J. Comput. Chem. 2006, 27, 1787
- (2006) J. Comput. Chem. , vol.27 , pp. 1787
- Grimme, S.¹

20
- 77951680464
- Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys. 2010, 132, 154104
- (2010) J. Chem. Phys. , vol.132 , pp. 154104
- Grimme, S.¹ Antony, J.² Ehrlich, S.³ Krieg, H.⁴

21
- 4043164887
- Grimme, S. J. Comput. Chem. 2004, 25, 1463
- (2004) J. Comput. Chem. , vol.25 , pp. 1463
- Grimme, S.¹

22
- 61349180195
- Tkatchenko, A.; Scheffler, M. Phys. Rev. Lett. 2009, 102, 073005
- (2009) Phys. Rev. Lett. , vol.102 , pp. 073005
- Tkatchenko, A.¹ Scheffler, M.²

23
- 83455244831
- Marom, N.; Tkatchenko, A.; Rossi, M.; Gobre, V. V.; Hod, O.; Scheffler, M.; Kronik, L. J. Chem. Theory Comput. 2011, 7, 3944
- (2011) J. Chem. Theory Comput. , vol.7 , pp. 3944
- Marom, N.¹ Tkatchenko, A.² Rossi, M.³ Gobre, V.V.⁴ Hod, O.⁵ Scheffler, M.⁶ Kronik, L.⁷

24
- 72449139073
- Sato, T.; Nakai, H. J. Chem. Phys. 2009, 131, 224104
- (2009) J. Chem. Phys. , vol.131 , pp. 224104
- Sato, T.¹ Nakai, H.²

25
- 20844452831
- Becke, A. D.; Johnson, E. R. J. Chem. Phys. 2005, 122, 154104
- (2005) J. Chem. Phys. , vol.122 , pp. 154104
- Becke, A.D.¹ Johnson, E.R.²

26
- 23444462078
- Becke, A. D.; Johnson, E. R. J. Chem. Phys. 2005, 123, 024101
- (2005) J. Chem. Phys. , vol.123 , pp. 024101
- Becke, A.D.¹ Johnson, E.R.²

27
- 39349094045
- Becke, A. D.; Johnson, E. R. J. Chem. Phys. 2007, 127, 154108
- (2007) J. Chem. Phys. , vol.127 , pp. 154108
- Becke, A.D.¹ Johnson, E.R.²

28
- 66049159363
- Kong, J.; Gan, Z.; Proynov, E.; Freindorf, M.; Furlani, T. R. Phys. Rev. A 2009, 79, 042510
- (2009) Phys. Rev. A , vol.79 , pp. 042510
- Kong, J.¹ Gan, Z.² Proynov, E.³ Freindorf, M.⁴ Furlani, T.R.⁵

29
- 79551584281
- Steinmann, S. N.; Corminboeuf, C. J. Chem. Phys. 2011, 134, 044117
- (2011) J. Chem. Phys. , vol.134 , pp. 044117
- Steinmann, S.N.¹ Corminboeuf, C.²

30
- 84855566187
- Heßelmann, A. J. Chem. Phys. 2012, 136, 014104
- (2012) J. Chem. Phys. , vol.136 , pp. 014104
- Heßelmann, A.¹

31
- 19644400832
- von Lilienfeld, O. A.; Tavernelli, I.; Röthlisberger, U.; Sebstiani, D. Phys. Rev. Lett. 2004, 93, 153004
- (2004) Phys. Rev. Lett. , vol.93 , pp. 153004
- Von Lilienfeld, O.A.¹ Tavernelli, I.² Röthlisberger, U.³ Sebstiani, D.⁴

32
- 33344455992
- von Lilienfeld, O. A.; Tavernelli, I.; Röthlisberger, 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 Röthlisberger, U.³ Sebastiani, D.⁴

33
- 43449091558
- Lin, I.; Röthlisberger, U. Phys. Chem. Chem. Phys. 2008, 10, 2730
- (2008) Phys. Chem. Chem. Phys. , vol.10 , pp. 2730
- Lin, I.¹ Röthlisberger, U.²

34
- 34347390658
- Lin, I.; Coutinho-Neto, M. D.; Felsenheimer, C.; von Lilienfeld, O. A.; Röthlisberger, U. Phys. Rev. B 2007, 75, 205131
- (2007) Phys. Rev. B , vol.75 , pp. 205131
- Lin, I.¹ Coutinho-Neto, M.D.² Felsenheimer, C.³ Von Lilienfeld, O.A.⁴ Röthlisberger, U.⁵

35
- 35948931421
- Tapavicza, E.; Lin, I.; von Lilienfeld, O. A.; Tavernelli, I.; Coutinho-Neto, M. D.; Röthlisberger, U. J. Chem. Theory Comput. 2007, 3, 1673
- (2007) J. Chem. Theory Comput. , vol.3 , pp. 1673
- Tapavicza, E.¹ Lin, I.² Von Lilienfeld, O.A.³ Tavernelli, I.⁴ Coutinho-Neto, M.D.⁵ Röthlisberger, U.⁶

36
- 0003653899
- AddisonWesley Publishing Company: Westchester, NY
- Leach, A. R. Molecular Modelling: Principles and Applications; AddisonWesley Publishing Company: Westchester, NY, 1997; p 58.
- (1997) Molecular Modelling: Principles and Applications , pp. 58
- Leach, A.R.¹

37
- 4243943295
- Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865
- (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

38
- 80051662513
- Rezak, J.; Riley, K. E.; Hobza, P. J. Chem. Theory Comp. 2011, 7, 2427
- (2011) J. Chem. Theory Comp. , vol.7 , pp. 2427
- Rezak, J.¹ Riley, K.E.² Hobza, P.³

39
- 84855668199
- Rezak, J.; Hobza, P. J. Chem. Theory Comput. 2012, 8, 141
- (2012) J. Chem. Theory Comput. , vol.8 , pp. 141
- Rezak, J.¹ Hobza, P.²

40
- 79952981826
- Goerigk, S.; Grimme, S. Phys. Chem. Chem. Phys. 2011, 13, 6670
- (2011) Phys. Chem. Chem. Phys. , vol.13 , pp. 6670
- Goerigk, S.¹ Grimme, S.²

41
- 79951483006
- Goerigk, S.; Grimme, S. J. Chem. Theo. Comput. 2011, 7, 291
- (2011) J. Chem. Theo. Comput. , vol.7 , pp. 291
- Goerigk, S.¹ Grimme, S.²

42
- 84855533863
- accessed Oct. 2012
- Grimme, S. GMTKN30-A Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions. http://toc.unimuenster.de/GMTKN/GMTKN30/ GMTKN30main.html (accessed Oct. 2012).
- GMTKN30 - A Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
- Grimme, S.¹

43
- 58149491376
- Rezac, J.; Jurecka, P.; Riley, K. E.; Cerny, J.; Valdes, H.; nd K. Berka, K. P.; Rezac, T.; Pitonak, M.; Vondrasek, J.; Hobza, P. Collect. Czech. Chem. Commun. 2008, 73, 1261
- (2008) Collect. Czech. Chem. Commun. , vol.73 , pp. 1261
- Rezac, J.¹ Jurecka, P.² Riley, K.E.³ Cerny, J.⁴ Valdes, H.⁵ Nd Berka K, K.P.⁶ Rezac, T.⁷ Pitonak, M.⁸ Vondrasek, J.⁹ Hobza, P.¹⁰

44
- 77951119829
- Takatani, T.; Hohenstein, E. G.; Malagoli, M.; Marshall, M. S.; Sherrill, C. D. J. Chem. Phys. 2010, 132, 144104
- (2010) J. Chem. Phys. , vol.132 , pp. 144104
- Takatani, T.¹ Hohenstein, E.G.² Malagoli, M.³ Marshall, M.S.⁴ Sherrill, C.D.⁵

45
- 67649946364
- Jenness, G. R.; Jordan, K. D. J. Phys. Chem. C 2009, 113, 10242
- (2009) J. Phys. Chem. C , vol.113 , pp. 10242
- Jenness, G.R.¹ Jordan, K.D.²

46
- 77953341836
- Jenness, G. R.; Karalti, O.; Jordan, K. D. Phys. Chem. Chem. Phys. 2010, 12, 6375
- (2010) Phys. Chem. Chem. Phys. , vol.12 , pp. 6375
- Jenness, G.R.¹ Karalti, O.² Jordan, K.D.³

47
- 0004237988
- version 4.7; University of Cambridge: Cambridge
- Stone, A. J.; Dullweber, A.; Engkvist, O.; Fraschini, E.; Hodges, M. P.; Meredith, A. W.; Nutt, D. R.; Popelier, P. L. A.; Wales, D. J. Orient: A Program for Studying Interactions between Molecules, version 4.7; University of Cambridge: Cambridge, 2010.
- (2010) Orient: A Program for Studying Interactions between Molecules
- Stone, A.J.¹ Dullweber, A.² Engkvist, O.³ Fraschini, E.⁴ Hodges, M.P.⁵ Meredith, A.W.⁶ Nutt, D.R.⁷ Popelier, P.L.A.⁸ Wales, D.J.⁹

48
- 75749112887
- Stone, A. J. J. Chem. Theory Comput. 2005, 1, 1128
- (2005) J. Chem. Theory Comput. , vol.1 , pp. 1128
- Stone, A.J.¹

49
- 0942268401
- Weigend, F.; Furche, F.; Ahlrichs, R. J. Chem. Phys. 2003, 119, 12753
- (2003) J. Chem. Phys. , vol.119 , pp. 12753
- Weigend, F.¹ Furche, F.² Ahlrichs, R.³

50
- 26244461462
- Weigend, F.; Ahlrichs, R. Phys. Chem. Chem. Phys. 2005, 7, 3297
- (2005) Phys. Chem. Chem. Phys. , vol.7 , pp. 3297
- Weigend, F.¹ Ahlrichs, R.²

51
- 37649016929
- Weigend, F. J. Comput. Chem. 2008, 29, 167
- (2008) J. Comput. Chem. , vol.29 , pp. 167
- Weigend, F.¹

52
- 84890021933
- Boys, S. F.; Bernadi, F. Mol. Phys. 1970, 19, 553
- (1970) Mol. Phys. , vol.19 , pp. 553
- Boys, S.F.¹ Bernadi, F.²

53
- 0004245506
- version 2010.1, a package of ab initio programs; University College Cardiff Consultants Ltd. Cardiff, U.K.
- Werner, H.-J. MOLPRO, version 2010.1, a package of ab initio programs; University College Cardiff Consultants Ltd.: Cardiff, U.K., 2010. Available online: http://www.molpro.net.
- (2010) MOLPRO
- Werner, H.-J.¹

54
- 82955229521
- L. Goerigk, H. K.; Grimme, S. Chem. Phys. Chem. 2011, 12, 3421
- (2011) Chem. Phys. Chem. , vol.12 , pp. 3421
- Goerigk H K, L.¹ Grimme, S.²

55
- 36048939713
- Lillestolen, T. C.; Wheatley, R. J. J. Phys. Chem. A 2007, 111, 11141
- (2007) J. Phys. Chem. A , vol.111 , pp. 11141
- Lillestolen, T.C.¹ Wheatley, R.J.²

56
- 52149118937
- Wheatley, R. J.; Lillestolen, T. C. Mol. Phys. 2008, 106, 1545
- (2008) Mol. Phys. , vol.106 , pp. 1545
- Wheatley, R.J.¹ Lillestolen, T.C.²

57
- 84555202667
- Johnson, E. R. J. Chem. Phys. 2011, 135, 234109
- (2011) J. Chem. Phys. , vol.135 , pp. 234109
- Johnson, E.R.¹

58
- 0000651116
- Dand, L. X.; Chang, T.-M. J. Chem. Phys. 1997, 106, 8149
- (1997) J. Chem. Phys. , vol.106 , pp. 8149
- Dand, L.X.¹ Chang, T.-M.²

59
- 67049099409
- Rubes, M.; Nachtigall, P.; Vondrasek, J.; Bludsky, O. J. Phys. Chem. 2009, 113, 8412
- (2009) J. Phys. Chem. , vol.113 , pp. 8412
- Rubes, M.¹ Nachtigall, P.² Vondrasek, J.³ Bludsky, O.⁴

60
- 33748805204
- Sudiarta, I. W.; Geldart, D. J. W. J. Phys. Chem. A 2006, 110, 10501
- (2006) J. Phys. Chem. A , vol.110 , pp. 10501
- Sudiarta, I.W.¹ Geldart, D.J.W.²

61
- 68249138448
- Huff, E. M.; Pulay, P. Mol. Phys. 2009, 107, 1197
- (2009) Mol. Phys. , vol.107 , pp. 1197
- Huff, E.M.¹ Pulay, P.²

62
- 23844505323
- Reyes, A.; Fomina, L.; Rumsh, L.; Fomine, S. Int. J. Quantum Chem. 2005, 104, 335
- (2005) Int. J. Quantum Chem. , vol.104 , pp. 335
- Reyes, A.¹ Fomina, L.² Rumsh, L.³ Fomine, S.⁴

63
- 84872166151
- Cabaleiro-Lago, E. M.; Carranza-Garcia, J. A.; Rodriguez-Otero, J. J. Chem. Phys. 2005, 104, 335
- (2005) J. Chem. Phys. , vol.104 , pp. 335
- Cabaleiro-Lago, E.M.¹ Carranza-Garcia, J.A.² Rodriguez-Otero, J.³

64
- 0034319338
- Feller, D.; Jordan, K. D. J. Chem. Phys. 2000, 104, 9971
- (2000) J. Chem. Phys. , vol.104 , pp. 9971
- Feller, D.¹ Jordan, K.D.²

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