SCOPUS 정보 검색 플랫폼

Physical Chemistry Chemical Physics

Volumn 9, Issue 44, 2007, Pages 5880-5884

On the position of the potential wall in DFT temporary anion calculations

(4) Sablon, Nick a De Proft, Frank a Geerlings, Paul a Tozer, David J b

a VRIJE UNIVERSITEIT BRUSSEL (Belgium)

b DURHAM UNIVERSITY (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ADENINE; ANION; GUANINE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; QUANTUM THEORY; SENSITIVITY AND SPECIFICITY;

ADENINE; ANIONS; GUANINE; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; QUANTUM THEORY; SENSITIVITY AND SPECIFICITY;

EID: 35948994133 PISSN: 14639076 EISSN: None Source Type: Journal
DOI: 10.1039/b711428a Document Type: Article

Times cited : (32)

References (36)

1
- 14344276434
- L. Sanche G. J. Schulz Phys. Rev. A 1972 5 1672
- (1972) Phys. Rev. a , vol.5 , pp. 1672
- Sanche, L.¹ Schulz, G.J.²

2
- 0041366939
- K. D. Jordan P. D. Burrow Chem. Rev. 1987 87 557
- (1987) Chem. Rev. , vol.87 , pp. 557
- Jordan, K.D.¹ Burrow, P.D.²

3
- 0000023106
- M. Guerra Chem. Phys. Lett. 1990 167 315
- (1990) Chem. Phys. Lett. , vol.167 , pp. 315
- Guerra, M.¹

4
- 0033408981
- A. Z. Szarka L. A. Curtiss J. R. Miller Chem. Phys. 1999 246 147
- (1999) Chem. Phys. , vol.246 , pp. 147
- Szarka, A.Z.¹ Curtiss, L.A.² Miller, J.R.³

5
- 3042784374
- D. M. A. Vera A. B. Pierini Phys. Chem. Chem. Phys. 2004 6 2899
- (2004) Phys. Chem. Chem. Phys. , vol.6 , pp. 2899
- Vera, D.M.A.¹ Pierini, A.B.²

6
- 0037187138
- X. Li Z. Cai M. D. Sevilla J. Phys. Chem. A 2002 106 1596
- (2002) J. Phys. Chem. a , vol.106 , pp. 1596
- Li, X.¹ Cai, Z.² Sevilla, M.D.³

7
- 33846081900
- A. Modelli D. Jones J. Phys. Chem. A 2006 110 13195
- (2006) J. Phys. Chem. a , vol.110 , pp. 13195
- Modelli, A.¹ Jones, D.²

8
- 33748764130
- A. Modelli D. Jones J. Phys. Chem. A 2006 110 10219
- (2006) J. Phys. Chem. a , vol.110 , pp. 10219
- Modelli, A.¹ Jones, D.²

9
- 0035828636
- K. Aflatooni B. Hitt G. A. Gallup P. D. Burrow J. Chem. Phys. 2001 115 6489
- (2001) J. Chem. Phys. , vol.115 , pp. 6489
- Aflatooni, K.¹ Hitt, B.² Gallup, G.A.³ Burrow, P.D.⁴

10
- 0034250746
- K. Aflatooni G. A. Gallup P. D. Burrow J. Phys. Chem. A 2000 104 7359
- (2000) J. Phys. Chem. a , vol.104 , pp. 7359
- Aflatooni, K.¹ Gallup, G.A.² Burrow, P.D.³

11
- 0000603433
- A. U. Hazi H. S. Taylor Phys. Rev. A 1970 1 1109
- (1970) Phys. Rev. a , vol.1 , pp. 1109
- Hazi, A.U.¹ Taylor, H.S.²

12
- 26344459735
- H. S. Taylor A. U. Hazi Phys. Rev. A 1976 14 2071
- (1976) Phys. Rev. a , vol.14 , pp. 2071
- Taylor, H.S.¹ Hazi, A.U.²

13
- 0000017108
- M. F. Falcetta K. D. Jordan J. Phys. Chem. 1990 94 5666
- (1990) J. Phys. Chem. , vol.94 , pp. 5666
- Falcetta, M.F.¹ Jordan, K.D.²

14
- 0001397749
- M. F. Falcetta K. D. Jordan J. Am. Chem. Soc. 1991 113 2903
- (1991) J. Am. Chem. Soc. , vol.113 , pp. 2903
- Falcetta, M.F.¹ Jordan, K.D.²

15
- 0000519141
- M. F. Falcetta K. D. Jordan Chem. Phys. Lett. 1999 300 588
- (1999) Chem. Phys. Lett. , vol.300 , pp. 588
- Falcetta, M.F.¹ Jordan, K.D.²

16
- 0034293938
- M. F. Falcetta Y. Choi K. D. Jordan J. Phys. Chem. A 2000 104 9605
- (2000) J. Phys. Chem. a , vol.104 , pp. 9605
- Falcetta, M.F.¹ Choi, Y.² Jordan, K.D.³

17
- 26844571037
- D. J. Tozer F. De Proft J. Phys. Chem. A 2005 109 8923
- (2005) J. Phys. Chem. a , vol.109 , pp. 8923
- Tozer, D.J.¹ De Proft, F.²

18
- 84962426717
- F. De Proft N. Sablon D. J. Tozer P. Geerlings Faraday Discuss. 2007 135 151
- (2007) Faraday Discuss. , vol.135 , pp. 151
- De Proft, F.¹ Sablon, N.² Tozer, D.J.³ Geerlings, P.⁴

19
- 34247342196
- A. M. Ejsing S. Brøndsted Nielsen J. Chem. Phys. 2007 126 154313
- (2007) J. Chem. Phys. , vol.126 , pp. 154313
- Ejsing, A.M.¹ Brøndsted Nielsen, S.²

20
- 34250173824
- S. Brøndsted Nielsen A. M. Ejsing Chem. Phys. Lett. 2007 441 213
- (2007) Chem. Phys. Lett. , vol.441 , pp. 213
- Brøndsted Nielsen, S.¹ Ejsing, A.M.²

21
- 34547211772
- D. J. Tozer F. De Proft J. Chem. Phys. 2007 127 034108
- (2007) J. Chem. Phys. , vol.127 , pp. 034108
- Tozer, D.J.¹ De Proft, F.²

22
- 0042534101
- R. G. Parr W. Yang J. Am. Chem. Soc. 1984 106 4049
- (1984) J. Am. Chem. Soc. , vol.106 , pp. 4049
- Parr, R.G.¹ Yang, W.²

23
- 0346948866
- K. Fukui Science 1987 218 747
- (1987) Science , vol.218 , pp. 747
- Fukui, K.¹

24
- 0003569570
- Oxford University Press, New York
- R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, New York, 1989
- (1989) Density Functional Theory of Atoms and Molecules
- Parr, R.G.¹ Yang, W.²

25
- 0038661201
- P. Geerlings F. De Proft W. Langenaeker Chem. Rev. 2003 103 1793
- (2003) Chem. Rev. , vol.103 , pp. 1793
- Geerlings, P.¹ De Proft, F.² Langenaeker, W.³

26
- 0001473314
- but for H we use 0.35 Å
- J. C. Slater J. Chem. Phys. 1964 41 3199
- (1964) J. Chem. Phys. , vol.41 , pp. 3199
- Slater, J.C.¹

27
- 4243943295
- J. P. Perdew K. Burke M. Ernzerhof Phys. Rev. Lett. 1996 77 3865
- (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

28
- 0000189651
- A. D. Becke J. Chem. Phys. 1993 98 5648
- (1993) J. Chem. Phys. , vol.98 , pp. 5648
- Becke, A.D.¹

29
- 33751157732
- P. J. Stephens F. J. Devlin C. F. Chabalowski M. J. Frisch J. Phys. Chem. 1994 98 11623
- (1994) J. Phys. Chem. , vol.98 , pp. 11623
- Stephens, P.J.¹ Devlin, F.J.² Chabalowski, C.F.³ Frisch, M.J.⁴

30
- 0003990718
- R. D. Amos, I. L. Alberts, J. S. Andrews, A. J. Cohen, S. M. Colwell, N. C. Handy, D. Jayatilaka, P. J. Knowles, R. Kobayashi, G. J. Laming, A. M. Lee, P. E. Maslen, C. W. Murray, P. Palmieri, J. E. Rice, E. D. Simandiras, A. J. Stone, M.-D. Su and D. J. Tozer, CADPAC6.5, The Cambridge Analytic Derivatives Package, 1998
- (1998) CADPAC6.5, the Cambridge Analytic Derivatives Package
- Amos, R.D.¹ Alberts, I.L.² Andrews, J.S.³ Cohen, A.J.⁴ Colwell, S.M.⁵ Handy, N.C.⁶ Jayatilaka, D.⁷ Knowles, P.J.⁸ Kobayashi, R.⁹ Laming, G.J.¹⁰ Lee, A.M.¹¹ Maslen, P.E.¹² Murray, C.W.¹³ Palmieri, P.¹⁴ Rice, J.E.¹⁵ Simandiras, E.D.¹⁶ Stone, A.J.¹⁷ Su, M.-D.¹⁸ Tozer, D.J.¹⁹

32
- 4143095330
- R. A. Kendall T. H. Dunning, Jr, R. J. Harrison J. Chem. Phys. 1992 96 6796
- (1992) J. Chem. Phys. , vol.96 , pp. 6796
- Kendall, R.A.¹ Dunning Jr., T.H.² Harrison, R.J.³

33
- 35948931175
- A. J. Cohen, P. Mori-Sánchez and W. Yang, arXiv:0708.3175v1 [cond-mat.mtrl-sci]
- A. J. Cohen, P. Mori-Sánchez and W. Yang, arXiv:0708.3175v1 [cond-mat.mtrl-sci]

34
- 34247569389
- M. Harañczyk M. Gutowski X. Li K. H. Bowen Proc. Natl. Acad. Sci. U. S. A. 2007 104 4804
- (2007) Proc. Natl. Acad. Sci. U. S. A. , vol.104 , pp. 4804
- Harañczyk, M.¹ Gutowski, M.² Li, X.³ Bowen, K.H.⁴

35
- 0000896264
- K. Aflatooni G. A. Gallup P. D. Burrow J. Phys. Chem. A 1998 102 6205
- (1998) J. Phys. Chem. a , vol.102 , pp. 6205
- Aflatooni, K.¹ Gallup, G.A.² Burrow, P.D.³

36
- 84962339854
- M. Harañczyk M. Gutowski J. Am. Chem. Soc. 2005 127 699
- (2005) J. Am. Chem. Soc. , vol.127 , pp. 699
- Harañczyk, M.¹ Gutowski, M.²

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