Computational atomistic blueprinting of novel conducting copolymers using particle swarm optimization

Journal of Computer-Aided Molecular Design

Volumn 28, Issue 2, 2014, Pages 111-122

  Thakral, Priyanka ^a   Bakhshi, A K ^b  

^a UNIVERSITY OF DELHI   (India)

^b Tertiary Education Commission (TEC)   (Mauritius)

Author keywords

Computational chemistry; Conducting polymers; Copolymers; Electronic properties; Particle swarm optimization; Substitution

Indexed keywords

CALCULATIONS; CONDUCTING POLYMERS; CRYSTAL STRUCTURE; ELECTRONIC PROPERTIES; ENERGY GAP; INVERSE PROBLEMS; ITERATIVE METHODS; MOLECULAR ORBITALS; PARTICLE SWARM OPTIMIZATION (PSO);

ATOMISTICS; COMPARATIVES STUDIES; CONDUCTING COPOLYMERS; COUNTING TECHNIQUES; ELECTRONIC.STRUCTURE; INVERSE ITERATION METHOD; META-HEURISTIC APPROACH; PARTICLE SWARM; PARTICLE SWARM OPTIMIZATION; SWARM OPTIMIZATION;

COMPUTATIONAL CHEMISTRY;

BENZENE DERIVATIVE; COPOLYMER; FURAN; NITROGEN; PYRROLE; SULFUR; THIOPHENE; FURAN DERIVATIVE; POLYMER; PYRROLE DERIVATIVE; THIOPHENE DERIVATIVE;

AB INITIO CALCULATION; ARTICLE; ATOM; COMPARATIVE STUDY; COMPUTER MODEL; CONDUCTANCE; CRYSTAL; DENSITY; ELECTRON; ENERGY; ENGINEERING; GENETIC ALGORITHM; PARTICLE SWARM OPTIMIZATION; PRIORITY JOURNAL; PROCESS OPTIMIZATION; CHEMICAL STRUCTURE; CHEMISTRY;

FURANS; MODELS, MOLECULAR; POLYMERS; PYRROLES; THIOPHENES;

EID: 84898777688     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-014-9736-0     Document Type: Article

References (44)

1. MacDiarmid AG (2001) Angew Chem Int Ed 40:2581-2590
2. Harun MH, Saion E, Kassim A, Yahya N, Mahmud E (2007) JASA 2:63-68
3. Fu P, Li H, Sun J, Yi Z, Wang GC (2013) Prog Org Coat 76:589-595
4. Wanga PC, Liu LH, Alemu D, Li KH, Wend BJ, Liu TS, Chu CW (2013) Displays. doi:10.1016/j.displa.2013.05.003
5. Holze R, Wu YP (2013) Electrochim Acta. doi:10.1016/j.electacta.2013.08. 100
6. Kumar V, Singh JK (2010) Indian J Pure Appl Phys 48:571-574
7. Yamabe T, Bakhshi AK, Yamaguchi Y, Ago H (1997) Macromol Symp 118:513-518
8. Trey S, Jafarzadeh S, Johansson M (2012) ACS Appl Mater Interfaces 4:1760-1769
9. Intemann JJ, Yao K, Li XY, Yip HL, Xu YX, Liang PW, Chueh CC, Ding FZ, Yang X, Li X, Chen Y, Jen AKY (2013) Adv Funct Mater 1-9. doi:10.1002/adfm. 201302426
10. Rittmeyer SP, Grob A (2012) Beilstein J Nanotechnol 3:909-919
11. Puanglek N, Sittattrakul A, Lerdwijitjarud W (2010) Sci J UBU 1(1):35-42
12. Evenson SJ, Pappenfus TM, Ruiz Delgado MC, Radke-Wohlers KR, Navarrete JTL, Rasmussen SC (2012) Phys Chem Chem Phys 14:6101-6111
13. Kang I, An TK, Hong JA, Yun HJ, Kim R, Chung DS, Park CE, Kim YH, Kwon SK (2013) Adv Mater 25(4):524-528
14. Bakhshi AK (1992) Superlattices Microstruct 11:473-493
15. Esaki L (1986) IEEE J Quantum Electron 22:1682-1695
16. Gandhi G, Bakhshi AK (2005) Chem Phys 309:143-155
17. Gandhi G, Bakhshi AK (2003) Solid State Commun 128:467-472
18. Narita Y, Hagiri I, Takahashi N, Takeda K (2004) Jpn J Appl Phys 43(7A):4248-4258
19. Srisuwan S, Thongyai S, Sotzing GA, Praserthdam P (2013) Microelectron Eng 104:22-28
20. Wallace GG, Spinks GM, Kane-Maguire LAP, Teasdale PR (2002) Conductive electroactive polymers: intelligent material systems, 2nd edn. CRC Press, Boca Raton
21. Lazzaroni R, Pryck AD, Debaisieux C, Riga J, Verbist J, Brédas JL, Delhalle J, André J (1987) Synth Met 21:189-196
22. Rasmussen SC, Evenson SJ (2013) Prog Polym Sci. doi:10.1016/j. progpolymsci.2013.04.004
23. El-Nahas AM, Mangood AH, El-Shazly TS (2012) Comp Theor Chem 980:68-72
24. Kroon R, Lundin A, Lindqvist C, Henriksson P, Steckler TT, Andersson MR (2013) Polymer 54:1285-1288
25. Bredas JL, Heeger AJ, Wudl F (1986) J Chem Phys 85:4673-4678
26. Kobayashi M, Colaneri N, Boysel M, Wudl F, Heeger AJ (1985) J Chem Phys 82:5717-5723
27. Cuff L, Kertesz M, Geisselbrecht J, Kürti J, Kuzmany H (1993) Synth Met 55-57:564-569
28. Douglas JD, Griffini G, Holcombe TW, Young EP, Lee OP, Chen MS, Fréchet JMJ (2012) Macromolecules 45:4069-4074
29. Borrelli DC, Gleason KK (2013) Macromolecules 46:6169-6176
30. Kennedy J, Eberhart RC (2001) Swarm intelligence. Morgan Kaufmann, San Francisco
31. Sun J, Lai CH, Wu XJ (2011) Particle swarm optimization: classical and quantum perspectives. Chapman & Hall/CRC Numerical Analysis and Scientific Computing Series
32. Kennedy J, Eberhart RC (1995) Particle swarm optimization. In: Proceedings of the IEEE international conference on neural networks. Perth, Australia, 1942-1948
33. Kennedy J, Eberhart RC (1997) IEEE Int Conf Syst Man Cybern 5:1404-1413
34. Bansal JC, Singh PK, Saraswat M, Verma A, Jadon SS, Abraham A (2011) Nature and biologically inspired computing (NaBIC). Congress of IEEE, pp 633-640
35. Khanesar MA, Shoorehdeli MA (2007) A novel binary particle swarm optimization. In: Proceedings of the IEEE 15th Mediterranean conference on control and automation, Athens, Greece, pp 1-10
36. Ladik J, Seel M, Otto P, Bakhshi AK (1986) Chem Phys 108:203-214
37. Wilkinson JH (1965) The algebraic eigenvalue problem. Clarendon Press, Oxford
38. Press WH, Teukolsky SA, Vetterling WT, Flannery BP (1992) Numerical recipes in Fortran: the art of scientific computing, vol I, 2nd edn. Cambridge University Press, Cambridge
39. Bell RG, Dean P, Butler DC (1970) J Phys C 3:2111-2118
40. Thakral P, Arora V, Kukreti S, Bakhshi AK (2013) Indian J Chem 52A:317-326
41. Bakhshi AK, Ladik J, Seel M (1987) Phys Rev B 35(2):704-712
42. Bakhshi AK, Ladik J (1987) Solid State Commun 61:71-80
43. Bakhshi AK (1990) J Mol Struct (Theochem) 209:177-191
44. Arora V, Bakhshi AK (2010) Chem Phys 373:307-312