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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
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    Cited By

    This article is cited by 38 publications.

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    4. Geoffrey R. Hutchison,, Mark A. Ratner, and, Tobin J. Marks. Intermolecular Charge Transfer between Heterocyclic Oligomers. Effects of Heteroatom and Molecular Packing on Hopping Transport in Organic Semiconductors. Journal of the American Chemical Society 2005, 127 (48) , 16866-16881.
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    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.
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    14. Shiyong Wang, Weihua Wang, Nian Lin. Resolving Band-Structure Evolution and Defect-Induced States of Single Conjugated Oligomers by Scanning Tunneling Microscopy and Tight-Binding Calculations. Physical Review Letters 2011, 106 (20)
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    17. L. L. Griffin, Jian Wu, D. J. Klein, T. G. Schmalz, L. Bytautas. Scaling behavior of ground‐state energy cluster expansion for linear polyenes. International Journal of Quantum Chemistry 2005, 102 (4) , 387-397.
    18. Shujiang Yang, Pavel Olishevski, Miklos Kertesz. Bandgap calculations for conjugated polymers. Synthetic Metals 2004, 141 (1-2) , 171-177.
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    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.
    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.
    22. A. Dkhissi, F. Louwet, L. Groenendaal, D. Beljonne, R. Lazzaroni, J.L. Brédas. Theoretical investigation of the nature of the ground state in the low-bandgap conjugated polymer, poly(3,4-ethylenedioxythiophene). Chemical Physics Letters 2002, 359 (5-6) , 466-472.
    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.
    24. Jürgen Heinze, Peter Tschuncky. Electrochemical Properties. 1998, 479-514.
    25. Jin Yong Lee, Kwang S. Kim. Relationship between spectral intensities and nonlinear optical properties. The Journal of Chemical Physics 1997, 107 (17) , 6515-6520.
    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.
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    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.
    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.
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    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.
    33. J. Kürti, P.R. Surján, M. Kertész, G. Frapper. Design of small gap conjugated polymers. Synthetic Metals 1993, 57 (2-3) , 4338-4343.
    34. Guru P Das, Douglas S Dudis. (Hyper)polarizabilities in infinite polymers: the saturation problem. Synthetic Metals 1992, 49 (1-3) , 211-220.
    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.
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    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.
    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.