SCOPUS 정보 검색 플랫폼

Volumn 85, Issue 4, 2012, Pages

The chemical hardness of molecules and the band gap of solids within charge equilibration formalisms: Toward force field-based simulations of redox reactions

(1) Muser M H a

a FORSCHUNGSZENTRUM JÜLICH (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE EQUILIBRATION METHOD; CHEMICAL HARDNESS; CONTACT ELECTRIFICATION; GALVANIC CELLS; LARGE PARTICLES; METALLIC BEHAVIORS; NEGATIVE VALUES; NON EQUILIBRIUM; OXIDATION STATE; QUANTITATIVE RESULT; ZWITTER IONIC MOLECULE;

CHARGE TRANSFER; ELECTRIC UTILITIES; ENERGY GAP; HARDNESS; REDOX REACTIONS; SODIUM CHLORIDE;

MOLECULES;

EID: 84862002433 PISSN: 14346028 EISSN: 14346036 Source Type: Journal
DOI: 10.1140/epjb/e2012-21081-8 Document Type: Article

Times cited : (10)

References (38)

1
- 77949975511
- S.W. Rick, S.J. Stuart, Rev. Comput. Chem. 18, 89 (2002)
- (2002) Rev. Comput. Chem. , vol.18 , pp. 89
- Rick, S.W.¹ Stuart, S.J.²

2
- 70449529413
- P.E.M. Lopes, B. Roux, A.D. MacKerell Jr., Theoretical Chemistry Accounts 124, 11 (2009)
- (2009) Theoretical Chemistry Accounts , vol.124 , pp. 11
- Lopes, P.E.M.¹ Roux, B.² MacKerell Jr., A.D.³

3
- 33845378399
- W.J. Mortier, K. van Genechten, J. Gasteiger, J. Am. Chem. Soc. 107, 829 (1985)
- (1985) J. Am. Chem. Soc. , vol.107 , pp. 829
- Mortier, W.J.¹ Van Genechten, K.² Gasteiger, J.³

4
- 20544471598
- U. Dinur, J. Phys. Chem. 97, 7894 (1993)
- (1993) J. Phys. Chem. , vol.97 , pp. 7894
- Dinur, U.¹

5
- 36749117171
- R.G. Parr, R.A. Donnelly, M. Levy, W.E. Palke, J. Chem. Phys. 68, 3801 (1978)
- (1978) J. Chem. Phys. , vol.68 , pp. 3801
- Parr, R.G.¹ Donnelly, R.A.² Levy, M.³ Palke, W.E.⁴

6
- 0347291894
- R.G. Parr, R.G. Pearson, J. Am. Chem. Soc. 105, 7512 (1983)
- (1983) J. Am. Chem. Soc. , vol.105 , pp. 7512
- Parr, R.G.¹ Pearson, R.G.²

7
- 0031176240
- P. Itskowitz, M.L. Berkowitz, J. Phys. Chem. A 101, 5687 (1997)
- (1997) J. Phys. Chem. A , vol.101 , pp. 5687
- Itskowitz, P.¹ Berkowitz, M.L.²

8
- 33748481964
- A.K. Rappé, W.A. Goddard III, J. Phys. Chem. 95, 3358 (1991)
- (1991) J. Phys. Chem. , vol.95 , pp. 3358
- Rappé, A.K.¹ Goddard Iii, W.A.²

9
- 0000397454
- R. Chelli, P. Procacci, R. Righini, S. Califano, J. Chem. Phys. 111, 8569 (1999)
- (1999) J. Chem. Phys. , vol.111 , pp. 8569
- Chelli, R.¹ Procacci, P.² Righini, R.³ Califano, S.⁴

10
- 33748576966
- R.A. Nistor, J.G. Polihronov, M.H. Müser, N.J. Mosey, J. Chem. Phys. 125, 094108 (2006)
- (2006) J. Chem. Phys. , vol.125 , pp. 094108
- Nistor, R.A.¹ Polihronov, J.G.² Müser, M.H.³ Mosey, N.J.⁴

11
- 68249107543
- T. Verstraelen, V.V. Speybroeck, M. Waroquier, J. Chem. Phys. 131, 044127 (2009)
- (2009) J. Chem. Phys. , vol.131 , pp. 044127
- Verstraelen, T.¹ Speybroeck, V.V.² Waroquier, M.³

12
- 0001248691
- W.J. Mortier, Struct. Bonding 66, 125 (1987)
- (1987) Struct. Bonding , vol.66 , pp. 125
- Mortier, W.J.¹

13
- 79960267919
- S.M. Valone, J. Chem. Theory Comput. 7, 2253 (2011)
- (2011) J. Chem. Theory Comput. , vol.7 , pp. 2253
- Valone, S.M.¹

14
- 79959255929
- T. Verstraelen, P. Bultnick, V.V. Speybroeck, P.W. Ayers, D.V. Neck, M. Waroquier, J. Chem. Theory Comput. 7, 1750 (2011)
- (2011) J. Chem. Theory Comput. , vol.7 , pp. 1750
- Verstraelen, T.¹ Bultnick, P.² Speybroeck, V.V.³ Ayers, P.W.⁴ Neck, D.V.⁵ Waroquier, M.⁶

15
- 0035967414
- J. Morales, T.J. Martinez, J. Phys. Chem. A 105, 2842 (2001)
- (2001) J. Phys. Chem. A , vol.105 , pp. 2842
- Morales, J.¹ Martinez, T.J.²

16
- 37149036509
- D. Mathieu, J. Chem. Phys. 127, 224103 (2007)
- (2007) J. Chem. Phys. , vol.127 , pp. 224103
- Mathieu, D.¹

17
- 33847635286
- P.W. Ayers, Theoretical Chemistry Accounts 118, 371 (2007)
- (2007) Theoretical Chemistry Accounts , vol.118 , pp. 371
- Ayers, P.W.¹

18
- 42149178358
- G.L. Warren, J.E. Davis, S. Patel, J. Chem. Phys. 128, 144110 (2008)
- (2008) J. Chem. Phys. , vol.128 , pp. 144110
- Warren, G.L.¹ Davis, J.E.² Patel, S.³

19
- 65249159073
- R.A. Nistor, M.H. Müser, Phys. Rev. B 79, 104303 (2009)
- (2009) Phys. Rev. B , vol.79 , pp. 104303
- Nistor, R.A.¹ Müser, M.H.²

20
- 73649149383
- P.T. Mikulski, M.T. Knippenberg, J.A. Harrison, J. Chem. Phys. 131, 241105 (2009)
- (2009) J. Chem. Phys. , vol.131 , pp. 241105
- Mikulski, P.T.¹ Knippenberg, M.T.² Harrison, J.A.³

21
- 25344477709
- A. Görling, M. Levy, Phys. Rev. A 52, 4493 (1995)
- (1995) Phys. Rev. A , vol.52 , pp. 4493
- Görling, A.¹ Levy, M.²

22
- 41549157663
- P.M.S.A.J. Cohen, W.T. Yang, Phys. Rev. B 77, 115123 (2008)
- (2008) Phys. Rev. B , vol.77 , pp. 115123
- Cohen, P.M.S.A.J.¹ Yang, W.T.²

23
- 36448999850
- S.W. Rick, S.J. Stuart, B.J. Berne, J. Chem. Phys. 101, 6141 (1994)
- (1994) J. Chem. Phys. , vol.101 , pp. 6141
- Rick, S.W.¹ Stuart, S.J.² Berne, B.J.³

24
- 84875795629
- A.J. Lee, S.W. Rick, J. Chem. Phys. 134, 184507 (2011)
- (2011) J. Chem. Phys. , vol.134 , pp. 184507
- Lee, A.J.¹ Rick, S.W.²

25
- 0000435643
- M.J.L. Sangster, G. Peckham, D.H. Saunderson, J. Phys. C Solid State Phys. 3, 1026 (1970)
- (1970) J. Phys. C Solid State Phys. , vol.3 , pp. 1026
- Sangster, M.J.L.¹ Peckham, G.² Saunderson, D.H.³

26
- 33845377429
- W.T. Yang, C. Lee, S.K. Ghosh, J. Chem. Phys. 89, 5412 (1985)
- (1985) J. Chem. Phys. , vol.89 , pp. 5412
- Yang, W.T.¹ Lee, C.² Ghosh, S.K.³

27
- 0041919232
- R.G. Pearson, Acc. Chem. Res. 26, 250 (1993)
- (1993) Acc. Chem. Res. , vol.26 , pp. 250
- Pearson, R.G.¹

28
- 0000321729
- J. Robles, L.J. Bartolotti, J. Am. Chem. Soc. 106, 3723 (1984)
- (1984) J. Am. Chem. Soc. , vol.106 , pp. 3723
- Robles, J.¹ Bartolotti, L.J.²

29
- 0038281434
- C.G. Zhan, J.A. Nichols, D.A. Dixon, J. Phys. Chem. A 107, 4184 (2003)
- (2003) J. Phys. Chem. A , vol.107 , pp. 4184
- Zhan, C.G.¹ Nichols, J.A.² Dixon, D.A.³

30
- 0000976633
- R. Mulliken, J. Chem. Phys. 3, 573 (1935)
- (1935) J. Chem. Phys. , vol.3 , pp. 573
- Mulliken, R.¹

31
- 0001132752
- J.P. Perdew, R.G. Parr, M. Levu, J.L. Balduz Jr., Phys. Rev. Lett. 49, 1691 (1982)
- (1982) Phys. Rev. Lett. , vol.49 , pp. 1691
- Perdew, J.P.¹ Parr, R.G.² Levu, M.³ Balduz Jr., J.L.⁴

32
- 0000486590
- W.T. Yang, Y.K. Zhang, P.W. Ayers, Phys. Rev. Lett. 84, 5172 (2000)
- (2000) Phys. Rev. Lett. , vol.84 , pp. 5172
- Yang, W.T.¹ Zhang, Y.K.² Ayers, P.W.³

33
- 0000197129
- M.H. Müser, B.J. Berne, J. Chem. Phys. 107, 571 (1997)
- (1997) J. Chem. Phys. , vol.107 , pp. 571
- Müser, M.H.¹ Berne, B.J.²

34
- 0039517694
- L.D. Landau, Z. Phys. 2, 46 (1932)
- (1932) Z. Phys. , vol.2 , pp. 46
- Landau, L.D.¹

35
- 0001332554
- C. Zener, Proc. R. Soc. Lond. A 137, 696 (1932)
- (1932) Proc. R. Soc. Lond. A , vol.137 , pp. 696
- Zener, C.¹

36
- 0009869207
- R.A. Marcus, J. Chem. Phys. 24, 979 (1956)
- (1956) J. Chem. Phys. , vol.24 , pp. 979
- Marcus, R.A.¹

37
- 0001672288
- R.A. Marcus, Annu. Rev. Phys. Chem. 15, 155 (1964)
- (1964) Annu. Rev. Phys. Chem. , vol.15 , pp. 155
- Marcus, R.A.¹

38
- 77950795821
- D.C. Ghosh, N. Islam, Int. J. Quant. Chem. 110, 1206 (2010)
- (2010) Int. J. Quant. Chem. , vol.110 , pp. 1206
- Ghosh, D.C.¹ Islam, N.²

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.