SCOPUS 정보 검색 플랫폼

Journal of Chemical Theory and Computation

Volumn 8, Issue 9, 2012, Pages 3082-3088

DFT and proton transfer reactions: A benchmark study on structure and kinetics

(3) Mangiatordi, Giuseppe Felice a Brémond, Eric a Adamo, Carlo a,b

a PSL RESEARCH UNIVERSITY (France)

b INSTITUT UNIVERSITAIRE DE FRANCE (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84866146951 PISSN: 15499618 EISSN: 15499626 Source Type: Journal
DOI: 10.1021/ct300338y Document Type: Article

Times cited : (91)

References (74)

1
- 0038454432
- Rini, M.; Magnes, B.-Z.; Pines, E.; Nibbering, E. T. J. Science 2003, 301, 349-352
- (2003) Science , vol.301 , pp. 349-352
- Rini, M.¹ Magnes, B.-Z.² Pines, E.³ Nibbering, E.T.J.⁴

2
- 29144451968
- Sobolewski, A. L.; Domcke, W.; Hattig, C. Proc. Natl Acad. Sci. U.S.A. 2005, 102, 17903-17906
- (2005) Proc. Natl Acad. Sci. U.S.A. , vol.102 , pp. 17903-17906
- Sobolewski, A.L.¹ Domcke, W.² Hattig, C.³

3
- 79956054108
- Duarte, F.; Vöhringer-Martinez, E.; Toro-Labbe, A. Phys. Chem. Chem. Phys. 2011, 13, 7773-7782
- (2011) Phys. Chem. Chem. Phys. , vol.13 , pp. 7773-7782
- Duarte, F.¹ Vöhringer-Martinez, E.² Toro-Labbe, A.³

4
- 84962426092
- Leopoldini, M.; Russo, N.; Toscano, M. Chem.-Eur. J. 2007, 13, 2109-2117
- (2007) Chem.-Eur. J. , vol.13 , pp. 2109-2117
- Leopoldini, M.¹ Russo, N.² Toscano, M.³

5
- 84858679369
- Bonin, J.; Costentin, C.; Robert, M.; Savean, J.-M.; Tard, C. Acc. Chem. Res. 2012, 45, 372-381
- (2012) Acc. Chem. Res. , vol.45 , pp. 372-381
- Bonin, J.¹ Costentin, C.² Robert, M.³ Savean, J.-M.⁴ Tard, C.⁵

6
- 1042299895
- Del Re, G.; Adamo, C. J. Phys. Chem. 1991, 94, 4231
- (1991) J. Phys. Chem. , vol.94 , pp. 4231
- Del Re, G.¹ Adamo, C.²

7
- 84864229917
- 10.1039/c2cp23727j
- Mangiatordi, G.; Butera, V.; Russo, N.; Laage, D.; Adamo, C. Phys. Chem. Chem. Phys. 2012, 10.1039/c2cp23727j
- (2012) Phys. Chem. Chem. Phys.
- Mangiatordi, G.¹ Butera, V.² Russo, N.³ Laage, D.⁴ Adamo, C.⁵

8
- 0003946118
- Chapman and Hall: San Francisco, CA
- Caldin, E. F.; Gold, V. Proton-Transfer Reactions; Chapman and Hall: San Francisco, CA, 1975; p vii.
- (1975) Proton-Transfer Reactions
- Caldin, E.F.¹ Gold, V.²

9
- 5644275141
- Matanović, I.; Došlić, N.; Mihalić, Z. Chem. Phys. 2004, 306, 201-207
- (2004) Chem. Phys. , vol.306 , pp. 201-207
- Matanović, I.¹ Došlić, N.² Mihalić, Z.³

10
- 85048647923
- Samson, C. C. M.; Klopper, W. THEOCHEM 2002, 586, 210
- (2002) THEOCHEM , vol.586 , pp. 210
- Samson, C.C.M.¹ Klopper, W.²

11
- 35748980308
- Sousa, S. F.; Fernandes, P. A.; Ramos, M. J. J. Phys. Chem. A 2007, 111, 10439-10452
- (2007) J. Phys. Chem. A , vol.111 , pp. 10439-10452
- Sousa, S.F.¹ Fernandes, P.A.² Ramos, M.J.³

12
- 1542405228
- Zhao, Y.; Pu, J.; Lynch, B. J.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2004, 6, 673-676
- (2004) Phys. Chem. Chem. Phys. , vol.6 , pp. 673-676
- Zhao, Y.¹ Pu, J.² Lynch, B.J.³ Truhlar, D.G.⁴

13
- 15544366274
- Zhao, Y.; Gonzalez-Garcia, N.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 2012-2018
- (2005) J. Phys. Chem. A , vol.109 , pp. 2012-2018
- Zhao, Y.¹ Gonzalez-Garcia, N.² Truhlar, D.G.³

14
- 77951868742
- Zhang, I. Y.; Wu, J.; Xu, X. Chem. Commun. 2010, 46, 3057-3070
- (2010) Chem. Commun. , vol.46 , pp. 3057-3070
- Zhang, I.Y.¹ Wu, J.² Xu, X.³

15
- 0037041776
- Adamo, C.; Barone, V. J. Chem. Phys. 2002, 116, 5933-5940
- (2002) J. Chem. Phys. , vol.116 , pp. 5933-5940
- Adamo, C.¹ Barone, V.²

16
- 0001451394
- Barone, V.; Orlandini, L.; Adamo, C. Chem. Phys. Lett. 1994, 231, 295-300
- (1994) Chem. Phys. Lett. , vol.231 , pp. 295-300
- Barone, V.¹ Orlandini, L.² Adamo, C.³

17
- 84981620191
- Barone, V.; Orlandini, L.; Adamo, C. Int. J. Quantum Chem. 1995, 56, 697-705
- (1995) Int. J. Quantum Chem. , vol.56 , pp. 697-705
- Barone, V.¹ Orlandini, L.² Adamo, C.³

18
- 0000905542
- Barone, V.; Adamo, C. J. Chem. Phys. 1996, 105, 11007
- (1996) J. Chem. Phys. , vol.105 , pp. 11007
- Barone, V.¹ Adamo, C.²

19
- 0002599819
- Sadhukhan, S.; Munoz, D.; Adamo, A.; Scuseria, G. E. Chem. Phys. Lett. 1999, 306, 83-87
- (1999) Chem. Phys. Lett. , vol.306 , pp. 83-87
- Sadhukhan, S.¹ Munoz, D.² Adamo, A.³ Scuseria, G.E.⁴

20
- 27844520307
- Zhang, Q.; Bell, R.; Truong, T. N. J. Phys. Chem. 1995, 99, 592-599
- (1995) J. Phys. Chem. , vol.99 , pp. 592-599
- Zhang, Q.¹ Bell, R.² Truong, T.N.³

21
- 0001197211
- Chermette, H.; Razafinjanahary, H.; Carrion, L. J. Chem. Phys. 1997, 107, 10643-10651
- (1997) J. Chem. Phys. , vol.107 , pp. 10643-10651
- Chermette, H.¹ Razafinjanahary, H.² Carrion, L.³

22
- 0001847037
- Johnson, B. G.; Gonzales, C. A.; Gill, P. M. W.; Pople, J. A. Chem. Phys. Lett. 1994, 221, 100-108
- (1994) Chem. Phys. Lett. , vol.221 , pp. 100-108
- Johnson, B.G.¹ Gonzales, C.A.² Gill, P.M.W.³ Pople, J.A.⁴

23
- 0037042114
- Patchkovskii, S.; Ziegler, T. J. Chem. Phys. 2002, 116, 7806-7813
- (2002) J. Chem. Phys. , vol.116 , pp. 7806-7813
- Patchkovskii, S.¹ Ziegler, T.²

24
- 0035936363
- Chermette, H.; Ciofini, I.; Mariotti, F.; Daul, C. J. Chem. Phys. 2001, 115, 11068
- (2001) J. Chem. Phys. , vol.115 , pp. 11068
- Chermette, H.¹ Ciofini, I.² Mariotti, F.³ Daul, C.⁴

25
- 46149099851
- Janesko, B. G.; Scuseria, G. E. J. Chem. Phys. 2008, 128, 244112
- (2008) J. Chem. Phys. , vol.128 , pp. 244112
- Janesko, B.G.¹ Scuseria, G.E.²

26
- 84861233776
- Nachimuthu, S.; Gao, J.; Truhlar, D. G. Chem. Phys. 2012, 400, 8-12
- (2012) Chem. Phys. , vol.400 , pp. 8-12
- Nachimuthu, S.¹ Gao, J.² Truhlar, D.G.³

27
- 33846026406
- Broadbent, S. A.; Burns, L. A.; Chatterjee, C.; Vaccaro, P. H. Chem. Phys. Lett. 2007, 434, 31-37
- (2007) Chem. Phys. Lett. , vol.434 , pp. 31-37
- Broadbent, S.A.¹ Burns, L.A.² Chatterjee, C.³ Vaccaro, P.H.⁴

28
- 84866167087
- Pedro, J.; Marta, S.; Perez, A. S.; Bras, N. F.; Fernandes, P. A.; Ramos, M. J. Theor. Chem. Acc. 2012, 131, 1179
- (2012) Theor. Chem. Acc. , vol.131 , pp. 1179
- Pedro, J.¹ Marta, S.² Perez, A.S.³ Bras, N.F.⁴ Fernandes, P.A.⁵ Ramos, M.J.⁶

29
- 83455218477
- Brás, N. F.; Perez, M. A. S.; Fernandes, P. A.; Silva, P. J.; Ramos, M. J. J. Chem. Theory Comput. 2011, 7, 3898-3908
- (2011) J. Chem. Theory Comput. , vol.7 , pp. 3898-3908
- Brás, N.F.¹ Perez, M.A.S.² Fernandes, P.A.³ Silva, P.J.⁴ Ramos, M.J.⁵

30
- 79953038873
- Mangiatordi, G. F.; Hermet, J.; Adamo, C. J. Phys. Chem. A 2011, 115, 2627-2631
- (2011) J. Phys. Chem. A , vol.115 , pp. 2627-2631
- Mangiatordi, G.F.¹ Hermet, J.² Adamo, C.³

31
- 65249096094
- Zheng, J.; Zhao, Y.; Truhlar, D. G. J. Chem. Theory Comput. 2009, 5, 808-821
- (2009) J. Chem. Theory Comput. , vol.5 , pp. 808-821
- Zheng, J.¹ Zhao, Y.² Truhlar, D.G.³

32
- 0242573642
- Lynch, B. J.; Truhlar, D. G. J. Phys. Chem. A 2003, 107, 8996-8999
- (2003) J. Phys. Chem. A , vol.107 , pp. 8996-8999
- Lynch, B.J.¹ Truhlar, D.G.²

33
- 35548964368
- Baiz, C. R.; Dunietz, B. D. J. Phys. Chem. A 2007, 111, 10139-10143
- (2007) J. Phys. Chem. A , vol.111 , pp. 10139-10143
- Baiz, C.R.¹ Dunietz, B.D.²

34
- 34548577188
- Woodford, J. N. J. Phys. Chem. A 2007, 111, 8519-8530
- (2007) J. Phys. Chem. A , vol.111 , pp. 8519-8530
- Woodford, J.N.¹

35
- 70450206724
- revision A.2, Gaussian, Inc. Wallingford, CT
- Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, revision A.2, Gaussian, Inc.: Wallingford, CT, 2009.
- (2009) Gaussian 09
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³ Scuseria, G.E.⁴ Robb, M.A.⁵ Cheeseman, J.R.⁶ Scalmani, G.⁷ Barone, V.⁸ Mennucci, B.⁹ Petersson, G.A.¹⁰ Nakatsuji, H.¹¹ Caricato, M.¹² Li, X.¹³ Hratchian, H.P.¹⁴ Izmaylov, A.F.¹⁵ Bloino, J.¹⁶ Zheng, G.¹⁷ Sonnenberg, J.L.¹⁸ Hada, M.¹⁹ Ehara, M.²⁰ more..

36
- 65249159072
- Perdew, P.; Ruzsinszky, A.; Constantin, L. A.; Sun, J.; Csonka, G. I. J. Chem. Theory Comput. 2009, 5, 902-908
- (2009) J. Chem. Theory Comput. , vol.5 , pp. 902-908
- Perdew, P.¹ Ruzsinszky, A.² Constantin, L.A.³ Sun, J.⁴ Csonka, G.I.⁵

37
- 84857826844
- Brémond, E.; Pilard, D.; Chermette, H.; Adamo, C.; Cortona, P. Theor. Chem. Acc. 2011, 131, 1-7
- (2011) Theor. Chem. Acc. , vol.131 , pp. 1-7
- Brémond, E.¹ Pilard, D.² Chermette, H.³ Adamo, C.⁴ Cortona, P.⁵

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

39
- 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

40
- 38349170388
- Tognetti, V.; Cortona, P.; Adamo, C. J. Chem. Phys. 2008, 128, 034101
- (2008) J. Chem. Phys. , vol.128 , pp. 034101
- Tognetti, V.¹ Cortona, P.² Adamo, C.³

41
- 4243943295
- Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868
- (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

42
- 0041920499
- Van Voorhis, T.; Scuseria, G. E. J. Chem. Phys. 1998, 109, 400-410
- (1998) J. Chem. Phys. , vol.109 , pp. 400-410
- Van Voorhis, T.¹ Scuseria, G.E.²

43
- 33750559983
- Grimme, S. J. Comput. Chem. 2006, 27, 1787-1799
- (2006) J. Comput. Chem. , vol.27 , pp. 1787-1799
- Grimme, S.¹

44
- 0035935994
- Wilson, P. J.; Bradley, T. J.; Tozer, D. J. J. Chem. Phys. 2001, 115, 9233-9242
- (2001) J. Chem. Phys. , vol.115 , pp. 9233-9242
- Wilson, P.J.¹ Bradley, T.J.² Tozer, D.J.³

45
- 0031206621
- Adamo, C.; Barone, V. Chem. Phys. Lett. 1997, 274, 242-250
- (1997) Chem. Phys. Lett. , vol.274 , pp. 242-250
- Adamo, C.¹ Barone, V.²

46
- 4444384571
- Boese, A. D.; Martin, J. M. L. J. Chem. Phys. 2004, 121, 3405-3416
- (2004) J. Chem. Phys. , vol.121 , pp. 3405-3416
- Boese, A.D.¹ Martin, J.M.L.²

47
- 1542297780
- Xu, X.; Goddard, W. A., III. Proc. Natl. Acad. Sci. U. S. A. 2004, 101, 2673-2677
- (2004) Proc. Natl. Acad. Sci. U. S. A. , vol.101 , pp. 2673-2677
- Xu, X.¹ Goddard III, W.A.²

48
- 0000189651
- Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652
- (1993) J. Chem. Phys. , vol.98 , pp. 5648-5652
- Becke, A.D.¹

49
- 33750559983
- Grimme, S. J. Comput. Chem. 2006, 27, 1787-1799
- (2006) J. Comput. Chem. , vol.27 , pp. 1787-1799
- Grimme, S.¹

50
- 34250817103
- Becke, A. D. J. Chem. Phys. 1993, 98, 1372-1377
- (1993) J. Chem. Phys. , vol.98 , pp. 1372-1377
- Becke, A.D.¹

51
- 11244326290
- Adamo, C.; Barone, V. J. Chem. Phys. 1998, 108, 664-675
- (1998) J. Chem. Phys. , vol.108 , pp. 664-675
- Adamo, C.¹ Barone, V.²

52
- 0033731344
- Lynch, B. J.; Fast, P. L.; Harris, M.; Truhlar, D. G. J. Phys. Chem. A 2000, 104, 4811-4815
- (2000) J. Phys. Chem. A , vol.104 , pp. 4811-4815
- Lynch, B.J.¹ Fast, P.L.² Harris, M.³ Truhlar, D.G.⁴

53
- 0001475454
- Adamo, C.; Barone, V. J. Chem. Phys. 1999, 110, 6158-6169
- (1999) J. Chem. Phys. , vol.110 , pp. 6158-6169
- Adamo, C.¹ Barone, V.²

54
- 0000284436
- Ernzerhof, M.; Scuseria, G. E. J. Chem. Phys. 1999, 110, 5029-5033
- (1999) J. Chem. Phys. , vol.110 , pp. 5029-5033
- Ernzerhof, M.¹ Scuseria, G.E.²

55
- 33646461390
- Zhao, Y.; Truhlar, D. G. J. Phys. Chem. 2006, 110, 5121-5129
- (2006) J. Phys. Chem. , vol.110 , pp. 5121-5129
- Zhao, Y.¹ Truhlar, D.G.²

56
- 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

57
- 3142771297
- Yanai, T.; Tew, D.; Handy, N. Chem. Phys. Lett. 2004, 393, 51-57
- (2004) Chem. Phys. Lett. , vol.393 , pp. 51-57
- Yanai, T.¹ Tew, D.² Handy, N.³

58
- 0035934184
- Iikura, H.; Tsuneda, T.; Yanai, T.; Hirao, K. J. Chem. Phys. 2001, 115, 3540-3544
- (2001) J. Chem. Phys. , vol.115 , pp. 3540-3544
- Iikura, H.¹ Tsuneda, T.² Yanai, T.³ Hirao, K.⁴

59
- 33747615729
- Vydrov, O. A.; Heyd, J.; Krukau, A.; Scuseria, G. E. J. Chem. Phys. 2006, 125, 074106
- (2006) J. Chem. Phys. , vol.125 , pp. 074106
- Vydrov, O.A.¹ Heyd, J.² Krukau, A.³ Scuseria, G.E.⁴

60
- 33845753887
- Vydrov, O. A.; Scuseria, G. E. J. Chem. Phys. 2006, 125, 234109
- (2006) J. Chem. Phys. , vol.125 , pp. 234109
- Vydrov, O.A.¹ Scuseria, G.E.²

61
- 55849117399
- Chai, J. D.; Head-Gordon, M. Phys. Chem. Chem. Phys. 2008, 10, 6615-6620
- (2008) Phys. Chem. Chem. Phys. , vol.10 , pp. 6615-6620
- Chai, J.D.¹ Head-Gordon, M.²

62
- 40149109196
- Chai, J. D.; Head-Gordon, M. J. Chem. Phys. 2008, 128, 084106
- (2008) J. Chem. Phys. , vol.128 , pp. 084106
- Chai, J.D.¹ Head-Gordon, M.²

63
- 79960525899
- Brémond, E.; Adamo, C. J. Chem. Phys. 2011, 135, 024106
- (2011) J. Chem. Phys. , vol.135 , pp. 024106
- Brémond, E.¹ Adamo, C.²

64
- 31144454180
- Grimme, S. J. Chem. Phys. 2006, 124, 034108
- (2006) J. Chem. Phys. , vol.124 , pp. 034108
- Grimme, S.¹

65
- 77949347282
- Wheeler, S. E.; Houk, K. N. J. Chem. Theory Comput. 2010, 6, 395-404
- (2010) J. Chem. Theory Comput. , vol.6 , pp. 395-404
- Wheeler, S.E.¹ Houk, K.N.²

66
- 69149104097
- Mantina, M.; Valero, R.; Truhlar, D. G. J. Chem. Phys. 2009, 131, 064706
- (2009) J. Chem. Phys. , vol.131 , pp. 064706
- Mantina, M.¹ Valero, R.² Truhlar, D.G.³

67
- 33748805997
- Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2006, 110, 10478-10486
- (2006) J. Phys. Chem. A , vol.110 , pp. 10478-10486
- Zhao, Y.¹ Truhlar, D.G.²

68
- 80052950351
- Toulouse, J.; Sharkas, K.; Brémond, E.; Adamo, C. J. Chem. Phys. 2011, 135, 101102
- (2011) J. Chem. Phys. , vol.135 , pp. 101102
- Toulouse, J.¹ Sharkas, K.² Brémond, E.³ Adamo, C.⁴

69
- 0002884010
- Baker, J.; Andzelm, J.; Muir, M.; Taylor, P. R. Chem. Phys. Lett. 1995, 237, 53-60
- (1995) Chem. Phys. Lett. , vol.237 , pp. 53-60
- Baker, J.¹ Andzelm, J.² Muir, M.³ Taylor, P.R.⁴

70
- 0031206621
- Adamo, C.; Barone, V. Chem. Phys. Lett. 1997, 274, 242-250
- (1997) Chem. Phys. Lett. , vol.274 , pp. 242-250
- Adamo, C.¹ Barone, V.²

71
- 79959199404
- Xu, X.; Alecu, I. M.; Truhlar, D. G. J. Chem. Theory Comput. 2011, 7, 1667-1676
- (2011) J. Chem. Theory Comput. , vol.7 , pp. 1667-1676
- Xu, X.¹ Alecu, I.M.² Truhlar, D.G.³

72
- 43949098260
- Zhao, Y.; Truhlar, D. G J. Chem. Phys. 2008, 128, 184109
- (2008) J. Chem. Phys. , vol.128 , pp. 184109
- Zhao, Y.¹ Truhlar, D.G.²

73
- 16444375810
- Johnson, B.; Gill, P. M. W.; Pople, J. A. J. Chem. Phys. 1993, 98, 5612-5626
- (1993) J. Chem. Phys. , vol.98 , pp. 5612-5626
- Johnson, B.¹ Gill, P.M.W.² Pople, J.A.³

74
- 84858967578
- Del Campo, J. M.; Gázquez, J. L.; Trickey, S. B.; Vela, A. J. Chem. Phys. 2012, 136, 104108
- (2012) J. Chem. Phys. , vol.136 , pp. 104108
- Del Campo, J.M.¹ Gázquez, J.L.² Trickey, S.B.³ Vela, A.⁴

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.