SCOPUS 정보 검색 플랫폼

Journal of Chemical Physics

Volumn 128, Issue 23, 2008, Pages

Acidification of three-dimensional emeraldine polymers: Search for minimum energy paths from base to salt

(4) Cavazzoni, Carlo a Colle, Renato b Farchioni, Riccardo c Grosso, Giuseppe c

a CINECA (Italy)

b UNIVERSITY OF BOLOGNA (Italy)

c UNIVERSITY OF PISA (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CHAINS; CHEMICAL REACTIONS; COMPUTER SIMULATION; POLYMERS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; REACTION KINETICS; THREE DIMENSIONAL;

AMERICAN INSTITUTE OF PHYSICS (AIP); COUNTER-IONS; EMERALDINE BASE (EB); EMERALDINE SALT (ES); ENERGY SURFACES; EQUILIBRIUM CONFIGURATIONS; EVOLUTION (CO); INITIAL CONFIGURATION; MINIMUM ENERGY PATHS (MEP); NUDGED ELASTIC BAND METHODS; NUMERICAL SIMULATIONS; PICTORIAL REPRESENTATION; POLYMER CHAINS; POLYMERIC CHAINS; TEMPERATURE EFFECTS; THREE DIMENSIONAL (3D);

PROCESS ENGINEERING;

EID: 47249140479 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.2931573 Document Type: Article

Times cited : (6)

References (31)

1
- 0021779630
- J.-C. Chiang and A. G. MacDiarmid, Synth. Met. 13, 193 (1986).
- (1986) Synth. Met. , vol.13 , pp. 193
- Chiang, J.-C.¹ MacDiarmid, A.G.²

2
- 0022660809
- W. R. Salaneck, I. Lundström, W.-S. Huang, and A. G. MacDiarmid, Synth. Met. 13, 291 (1986).
- (1986) Synth. Met. , vol.13 , pp. 291
- Salaneck, W.R.¹ Lundström, I.² Huang, W.-S.³ MacDiarmid, A.G.⁴

3
- 0022986716
- A. G. MacDiarmid, A. F. Richter, and A. J. Epstein, Synth. Met. 18, 285 (1987).
- (1987) Synth. Met. , vol.18 , pp. 285
- MacDiarmid, A.G.¹ Richter, A.F.² Epstein, A.J.³

4
- 0022962690
- A. J. Epstein, J. M. Ginder, F. Zuo, R. W. Bigelow, H. S. Woo, D. B. Tanner, A. F. Richter, W.-S. Huang, and A. G. MacDiarmid, Synth. Met. 18, 303 (1987).
- (1987) Synth. Met. , vol.18 , pp. 303
- Epstein, A.J.¹ Ginder, J.M.² Zuo, F.³ Bigelow, R.W.⁴ Woo, H.S.⁵ Tanner, D.B.⁶ Richter, A.F.⁷ Huang, W.-S.⁸ MacDiarmid, A.G.⁹

5
- 0026881954
- Y. Cao, P. Smith, and A. J. Heeger, Synth. Met. 48, 91 (1992).
- (1992) Synth. Met. , vol.48 , pp. 91
- Cao, Y.¹ Smith, P.² Heeger, A.J.³

6
- 0001457036
- M. Reghu, Y. Cao, D. Moses, and A. J. Heeger, Phys. Rev. B 47, 1758 (1993).
- (1993) Phys. Rev. B , vol.47 , pp. 1758
- Reghu, M.¹ Cao, Y.² Moses, D.³ Heeger, A.J.⁴

7
- 0001048914
- J. Joo, V. N. Progodin, Y. G. Min, A. G. MacDiarmid, and A. J. Epstein, Phys. Rev. B 50, 012226 (1994).
- (1994) Phys. Rev. B , vol.50 , pp. 012226
- Joo, J.¹ Progodin, V.N.² Min, Y.G.³ MacDiarmid, A.G.⁴ Epstein, A.J.⁵

8
- 0000780842
- E. R. Holland, S. J. Ponfret, P. N. Adams, and A. P. Monkman, J. Phys.: Condens. Matter 8, 2991 (1996).
- (1996) J. Phys.: Condens. Matter , vol.8 , pp. 2991
- Holland, E.R.¹ Ponfret, S.J.² Adams, P.N.³ Monkman, A.P.⁴

9
- 33744807792
- K. Lee, S. Cho, S. H. Park, A. J. Heeger, C.-W. Lee, and S.-H. Lee, Nature (London) 441, 65 (2006).
- (2006) Nature (London) , vol.441 , pp. 65
- Lee, K.¹ Cho, S.² Park, S.H.³ Heeger, A.J.⁴ Lee, C.-W.⁵ Lee, S.-H.⁶

10
- 0001018347
- M. E. Józefowicz, R. Laversanne, H. H. S. Javadi, A. J. Epstein, J. P. Pouget, X. Tang, and A. G. MacDiarmid, Phys. Rev. B 39, R12958 (1989).
- (1989) Phys. Rev. B , vol.39 , pp. 12958
- Józefowicz, M.E.¹ Laversanne, R.² Javadi, H.H.S.³ Epstein, A.J.⁴ Pouget, J.P.⁵ Tang, X.⁶ MacDiarmid, A.G.⁷

11
- 0026415696
- J. P. Pouget, M. E. Józefowicz, A. J. Epstein, X. Tang, and A. G. MacDiarmid, Macromolecules 24, 779 (1991).
- (1991) Macromolecules , vol.24 , pp. 779
- Pouget, J.P.¹ Józefowicz, M.E.² Epstein, A.J.³ Tang, X.⁴ MacDiarmid, A.G.⁵

12
- 0032205758
- M. J. Winokur and B. R. Mattes, Macromolecules 31, 8183 (1998).
- (1998) Macromolecules , vol.31 , pp. 8183
- Winokur, M.J.¹ Mattes, B.R.²

13
- 0033316089
- L. Mazerolles, S. Folch, and Ph. Colomban, Macromolecules 32, 8504 (1999).
- (1999) Macromolecules , vol.32 , pp. 8504
- Mazerolles, L.¹ Folch, S.² Colomban, Ph.³

14
- 0032652603
- Ph. Colomban, S. Folch, and A. Gruger, Macromolecules 32, 3080 (1999).
- (1999) Macromolecules , vol.32 , pp. 3080
- Colomban, Ph.¹ Folch, S.² Gruger, A.³

15
- 0344986931
- S. Stafström, J. L. Bŕdas, A. J. Epstein, H. S. Woo, D. B. Tanner, W. S. Huang, and A. G. Mac-Diarmid, Phys. Rev. Lett. 59, 1464 (1987).
- (1987) Phys. Rev. Lett. , vol.59 , pp. 1464
- Stafström, S.¹ Bŕdas, J.L.² Epstein, A.J.³ Woo, H.S.⁴ Tanner, D.B.⁵ Huang, W.S.⁶ Mac-Diarmid, A.G.⁷

16
- 4243226018
- D. S. Galvão, D. A. dos Santos, B. Laks, C. P. de Melo, and M. J. Caldas, Phys. Rev. Lett. 63, 786 (1989).
- (1989) Phys. Rev. Lett. , vol.63 , pp. 786
- Galvão, D.S.¹ Dos Santos, D.A.² Laks, B.³ De Melo, C.P.⁴ Caldas, M.J.⁵

17
- 33746426650
- C. Cavazzoni, R. Colle, R. Farchioni, and G. Grosso, Phys. Rev. B 74, 033103 (2006).
- (2006) Phys. Rev. B , vol.74 , pp. 033103
- Cavazzoni, C.¹ Colle, R.² Farchioni, R.³ Grosso, G.⁴

18
- 0012184466
- in, edited by R. Farchioni and G. Grosso (Springer-Verlag, Berlin),.
- A. J. Epstein, in Organic Electronic Materials. Conjugated Polymers and Low Molecular Weight Organic Solids, edited by, R. Farchioni, and, G. Grosso, (Springer-Verlag, Berlin, 2001), p. 3.
- (2001) Organic Electronic Materials. Conjugated Polymers and Low Molecular Weight Organic Solids , pp. 3
- Epstein, A.J.¹

19
- 4243606192
- R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
- (1985) Phys. Rev. Lett. , vol.55 , pp. 2471
- Car, R.¹ Parrinello, M.²

20
- 2142651450
- C. Cavazzoni, R. Colle, R. Farchioni, and G. Grosso, Phys. Rev. B 69, 115213 (2004).
- (2004) Phys. Rev. B , vol.69 , pp. 115213
- Cavazzoni, C.¹ Colle, R.² Farchioni, R.³ Grosso, G.⁴

21
- 1242329035
- 0021-9606 10.1063/1.1323224, ();, J. Chem. Phys. 113, 9901 (2000).
- G. Henkelman and H. Jónsson, J. Chem. Phys. 0021-9606 10.1063/1.1323224 113, 9978 (2000); G. Henkelman, B. P. Uberuaga, and H. Jónsson, J. Chem. Phys. 113, 9901 (2000).
- (2000) J. Chem. Phys. , vol.113 , pp. 9978
- Henkelman, G.¹ Jónsson, H.² Henkelman, G.³ Uberuaga, B.P.⁴ Jónsson, H.⁵

22
- 23844537811
- A. Valera-lvarez, J. A. Sordo, and G. E. Scuseria, J. Am. Chem. Soc. 127, 11318 (2005).
- (2005) J. Am. Chem. Soc. , vol.127 , pp. 11318
- Valera-Lvarez, A.¹ Sordo, J.A.² Scuseria, G.E.³

23
- 0035856070
- A. J. Heeger, J. Phys. Chem. B 105, 8475 (2001).
- (2001) J. Phys. Chem. B , vol.105 , pp. 8475
- Heeger, A.J.¹

24
- 47249090911
- QUANTUM-ESPRESSO, open-source package for research in electronic structure, simulation, and optimization, Version 3.2.
- QUANTUM-ESPRESSO, open-source package for research in electronic structure, simulation, and optimization, Version 3.2 (http://www.quantum- espresso.org).

25
- 33645426115
- N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
- (1991) Phys. Rev. B , vol.43 , pp. 1993
- Troullier, N.¹ Martins, J.L.²

26
- 4243553426
- A. D. Becke, Phys. Rev. A 38, 3098 (1988).
- (1988) Phys. Rev. A , vol.38 , pp. 3098
- Becke, A.D.¹

27
- 0345491105
- C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
- (1988) Phys. Rev. B , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

28
- 0001723472
- M. Sprik, J. Hutter, and M. Parrinello, J. Chem. Phys. 105, 1142 (1996).
- (1996) J. Chem. Phys. , vol.105 , pp. 1142
- Sprik, M.¹ Hutter, J.² Parrinello, M.³

29
- 0001551889
- H. Arstila, K. Laasonen, and A. Laaksonen, J. Chem. Phys. 108, 1031 (1998).
- (1998) J. Chem. Phys. , vol.108 , pp. 1031
- Arstila, H.¹ Laasonen, K.² Laaksonen, A.³

30
- 27344452533
- Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Phys. 123, 161103 (2005).
- (2005) J. Chem. Phys. , vol.123 , pp. 161103
- Zhao, Y.¹ Schultz, N.E.² Truhlar, D.G.³

31
- 0141974279
- J. Foreman and A. P. Monkman, J. Phys. Chem. A 107, 7604 (2003).
- (2003) J. Phys. Chem. A , vol.107 , pp. 7604
- Foreman, J.¹ Monkman, A.P.²

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.