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Extraction of polymer properties from oligomer calculations

Cite this: J. Phys. Chem. 1990, 94, 12, 5172–5179
Publication Date (Print):June 1, 1990
https://doi.org/10.1021/j100375a074
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    This article is cited by 38 publications.

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    2. Juan Torras, Jordi Casanovas, and Carlos Alemán . Reviewing Extrapolation Procedures of the Electronic Properties on the π-Conjugated Polymer Limit. The Journal of Physical Chemistry A 2012, 116 (28) , 7571-7583. https://doi.org/10.1021/jp303584b
    3. Guiling Zhang,, Jing Ma, and, Jin Wen. Interchain Impacts on Electronic Structures of Heterocyclic Oligomers and Polymers Containing Group 14, 15, and 16 Heteroatoms:  Quantum Chemical Calculations in Combination with Molecular Dynamics Simulations. The Journal of Physical Chemistry B 2007, 111 (40) , 11670-11679. https://doi.org/10.1021/jp074784f
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    5. Geoffrey R. Hutchison,, Mark A. Ratner, and, Tobin J. Marks. Hopping Transport in Conductive Heterocyclic Oligomers:  Reorganization Energies and Substituent Effects. Journal of the American Chemical Society 2005, 127 (7) , 2339-2350. https://doi.org/10.1021/ja0461421
    6. Gilles Frapper and, Jean-Yves Saillard. Search for New Allotropic Forms of Carbon Dioxide and Carbon Disulfide:  A Density Functional Study of CX2-Based Oligomers (X = O, S). Journal of the American Chemical Society 2000, 122 (22) , 5367-5370. https://doi.org/10.1021/ja9935714
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    19. G. R. Hutchison, Yu-Jun Zhao, B. Delley, A. J. Freeman, M. A. Ratner, T. J. Marks. Electronic structure of conducting polymers: Limitations of oligomer extrapolation approximations and effects of heteroatoms. Physical Review B 2003, 68 (3) https://doi.org/10.1103/PhysRevB.68.035204
    20. E.J Weniger, B Kirtman. Extrapolation methods for improving the convergence of oligomer calculations to the infinite chain limit of quasi-one-dimensional stereoregular polymers. Computers & Mathematics with Applications 2003, 45 (1-3) , 189-215. https://doi.org/10.1016/S0898-1221(03)80014-7
    21. A. Dkhissi, D. Beljonne, R. Lazzaroni, F. Louwet, L. Groenendaal, J. L. Brédas. Density functional theory and Hartree–Fock studies of the geometric and electronic structure of neutral and doped ethylenedioxythiophene (EDOT) oligomers. International Journal of Quantum Chemistry 2003, 91 (3) , 517-523. https://doi.org/10.1002/qua.10446
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    23. Jean‐Marie André, Benoît Champagne, Eric A. Perpète, Maxime Guillaume. Linear, cyclic, and Möbius strip polyacenes: The influence of the topology on the size‐dependent HOMO–LUMO energy gap. International Journal of Quantum Chemistry 2001, 84 (6) , 607-616. https://doi.org/10.1002/qua.1415
    24. Jürgen Heinze, Peter Tschuncky. Electrochemical Properties. 1998, 479-514. https://doi.org/10.1002/9783527603220.ch9
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    26. Jin Yong Lee, Sang Joo Lee, Kwang S. Kim. Raman intensities of C=C stretching vibrational frequencies of polyenes: Nodal mode analysis. The Journal of Chemical Physics 1997, 107 (11) , 4112-4117. https://doi.org/10.1063/1.474788
    27. Masaki Mitani, Yuriko Aoki, Akira Imamura. Geometry optimization of polymers by the elongation method. International Journal of Quantum Chemistry 1997, 64 (3) , 301-323. https://doi.org/10.1002/(SICI)1097-461X(1997)64:3<301::AID-QUA4>3.0.CO;2-#
    28. Gilles Frapper, Chang-Xing Cu, Miklos Kertesz, Jean-François Halet, Jean-Yves Saillard, Gilles Frapper, Chang-Xing Cu. Can carbon monoxide polymerize? A theoretical investigation of polyketone. Chemical Communications 1997, 35 (20) , 2011. https://doi.org/10.1039/a705721k
    29. Bernard Kirtman, Joseph L. Toto, Kathleen A. Robins, Muhammad Hasan. Ab initio finite oligomer method for nonlinear optical properties of conjugated polymers. Hartree–Fock static longitudinal hyperpolarizability of polyacetylene. The Journal of Chemical Physics 1995, 102 (13) , 5350-5356. https://doi.org/10.1063/1.469262
    30. Keizo Nakajima, Kazuyoshi Tanaka, Tokio Yamabe. Electronic structures of newly designed organosilicon polymers containing SiN bonds Part I. Synthetic Metals 1994, 62 (1) , 91-95. https://doi.org/10.1016/0379-6779(94)90204-6
    31. Jerzy Cioslowski, Ernst Joachim Weniger. Bulk properties from finite cluster calculations. VIII. Benchmark calculations of the efficiency of extrapolation methods for the HF and MP2 energies of polyacenes. Journal of Computational Chemistry 1993, 14 (12) , 1468-1481. https://doi.org/10.1002/jcc.540141209
    32. Koji Maekawa, Akira Imamura. Electronic structures around the local defects in all‐ trans ‐polyacetylene: An analysis by the cluster‐series model. International Journal of Quantum Chemistry 1993, 47 (6) , 449-467. https://doi.org/10.1002/qua.560470605
    33. J. Kürti, P.R. Surján, M. Kertész, G. Frapper. Design of small gap conjugated polymers. Synthetic Metals 1993, 57 (2-3) , 4338-4343. https://doi.org/10.1016/0379-6779(93)90747-K
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    35. Bernard Kirtman. Nonlinear optical properties of conjugated polymers from ab initio finite oligomer calculations. International Journal of Quantum Chemistry 1992, 43 (1) , 147-158. https://doi.org/10.1002/qua.560430113
    36. Stanislav Záliš, Miklos Kertesz. The effect of side-group substitution on the energy gaps of phenylene and thienylene oligomers and polymers. Synthetic Metals 1992, 47 (2) , 179-186. https://doi.org/10.1016/0379-6779(92)90385-V
    37. C. X. Cui, M. Kertesz, M. Dupuis. Ab   initio oligomer calculations of dynamic properties of polyacetylene. The Journal of Chemical Physics 1990, 93 (8) , 5890-5892. https://doi.org/10.1063/1.459586
    38. C. X. Cui, Miklos Kertesz. Quantum-mechanical oligomer approach for the calculation of vibrational spectra of polymers. The Journal of Chemical Physics 1990, 93 (7) , 5257-5266. https://doi.org/10.1063/1.459644