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International Reviews in Physical Chemistry Volume 12, 1993 - Issue 2
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Original Articles

Density-functional studies of electronic properties of polymers

Michael Springborg Fakultät für Chemie, Universität Konstanz, W-7750, Konstanz, Germany
Pages 241-303 | Published online: 11 Aug 2008

Citations (32)

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M.E. Vaschettoa & B.A. Retamal. (1999) Systematic Study of the Influence of Several Parameters on Physicochemical Properties of Oligoanilines and their Derivatives. International Journal of Polymeric Materials and Polymeric Biomaterials 44:3-4, pages 317-340.
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Articles from other publishers (31)

Fengyu Li, Xiaodong Lv, Jinxing Gu, Kaixiong Tu, Jian Gong, Peng Jin & Zhongfang Chen. (2020) Semiconducting SN 2 monolayer with three-dimensional auxetic properties: a global minimum with tetracoordinated sulfurs . Nanoscale 12:1, pages 85-92.
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Da Li, Fubo Tian, YunZhou Lv, Shuli Wei, Defang Duan, Bingbing Liu & Tian Cui. (2017) Stability of Sulfur Nitrides: A First-Principles Study. The Journal of Physical Chemistry C 121:3, pages 1515-1520.
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Michael Springborg & Yi Dong. (2008) Elemental chains. International Journal of Quantum Chemistry 109:4, pages 837-848.
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Benoît Champagne, Valérie Cavillot, Jean-Marie André, Philippe François & Ardéchir Momtaz. (2006) Density functional theory investigation of the alkylating strength of organoaluminum co-catalysts for Ziegler-Natta polymerization. International Journal of Quantum Chemistry 106:3, pages 588-598.
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Frank J. Owens. (2005) Effect of nanosizing on some properties of one-dimensional polyacetylene chains. Physica E: Low-dimensional Systems and Nanostructures 25:4, pages 404-408.
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Martin Quack, Jürgen Stohner & Martin A. Suhm. (2001) Analytical three-body interaction potentials and hydrogen bond dynamics of hydrogen fluoride aggregates, (HF) n , n ≥3. Journal of Molecular Structure 599:1-3, pages 381-425.
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Tina D. Poulsen, Kurt V. Mikkelsen, Joseph G. Fripiat, Denis Jacquemin & Benoı̂t Champagne. (2001) MP2 correlation effects upon the electronic and vibrational properties of polyyne. The Journal of Chemical Physics 114:13, pages 5917-5922.
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M. Springborg, K. Schmidt, H. Meider & L. De Mari. 2001. Organic Electronic Materials. Organic Electronic Materials 39 87 .
Tina D. Poulsen, Kurt V. Mikkelsen, Joseph G. Fripiat & Benoı̂t Champagne. (2000) Unrestricted Hartree–Fock band structure calculations for polymers: Application to a cross-talk system. The Journal of Chemical Physics 113:14, pages 5958-5964.
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Mariana E. Vaschetto, Andrew P. Monkman & Michael Springborg. (1999) First-principles studies of some conducting polymers: PPP, PPy, PPV, PPyV, and PANI. Journal of Molecular Structure: THEOCHEM 468:3, pages 181-191.
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C Katan & C Koenig. (1999) Charge-transfer variation caused by symmetry breaking in a mixed-stack organic compound: TTF-2, 5Cl 2 BQ . Journal of Physics: Condensed Matter 11:21, pages 4163-4177.
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Benoı̂t Champagne, Eric A. Perpète, Stan J. A. van Gisbergen, Evert-Jan Baerends, Jaap G. Snijders, Chirine Soubra-Ghaoui, Kathleen A. Robins & Bernard Kirtman. (1998) Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains . The Journal of Chemical Physics 109:23, pages 10489-10498.
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Michael Springborg, Tanja Asthalter & Wolf Weyrich. (2010) Electronic properties of the two rutiles TiO 2 and VF 2 : A comparative study . Berichte der Bunsengesellschaft für physikalische Chemie 102:12, pages 1760-1771.
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Sławomir Berski & Zdzisław Latajka. (1998) On the difference between hydrogen fluoride and hydrogen chloride crystals. Journal of Molecular Structure 450:1-3, pages 259-263.
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Mariana E. Vaschetto & Bernardo A. Retamal. (1997) Substituents Effect on the Electronic Properties of Aniline and Oligoanilines. The Journal of Physical Chemistry A 101:37, pages 6945-6950.
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Heiko Meider & Michael Springborg. (1997) Density-Functional Study of cis - and trans -1,4-Polybutadiene . The Journal of Physical Chemistry B 101:35, pages 6949-6954.
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A. Borrmann, B. Montanari & R. O. Jones. (1997) Density functional study of polypropylene and its submolecules. The Journal of Chemical Physics 106:20, pages 8545-8551.
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Michael Springborg. (1997) Density-functional studies of electronic properties of some conjugated polymers. Synthetic Metals 85:1-3, pages 1129-1130.
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Michael Springborg. (1997) Structural distortions and gap states in conjugated polymers. Synthetic Metals 85:1-3, pages 1037-1040.
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Słlawomir Berski & Zdzisłlaw Latajka. (1997) Periodic Hartree-Fock study of (HF)∞ chain. Journal of Molecular Structure: THEOCHEM 389:1-2, pages 147-154.
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Michael Springborg & R. C. Albers. (1996) Electronic structure of Pt in polyyne. Physical Review B 53:16, pages 10626-10631.
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G. Brocks. (1996) Density Functional Study of Polythiophene Derivatives. The Journal of Physical Chemistry 100:43, pages 17327-17333.
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G. Brocks & A. Tol. (1996) Small Band Gap Semiconducting Polymers Made from Dye Molecules:  Polysquaraines. The Journal of Physical Chemistry 100:5, pages 1838-1846.
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Michael Springborg. (1996) Transfer matrices, band structures, and localized orbitals in quasi-one-dimensional systems. International Journal of Quantum Chemistry 58:6, pages 717-731.
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Michael Springborg. (1995) On electron localization in periodic (C2HnCl4−n)x polymers. Chemical Physics 196:1-2, pages 101-112.
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Michael Springborg. (1995) On solitonic defects in hydrogen-bonded (HF)x. Chemical Physics 195:1-3, pages 143-155.
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G. Brocks. (1995) Ab initio electronic structure of a small band gap polymer: Poly-aminosquaraine . The Journal of Chemical Physics 102:6, pages 2522-2532.
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Michael Springborg. (1994) Defect-induced gap states in quasi-one-dimensional systems. Zeitschrift f�r Physik B Condensed Matter 95:3, pages 363-378.
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Michael Springborg & Sashi Satpathy. (1994) Density-functional calculations of electronic and structural properties of small fullerene tubules. Chemical Physics Letters 225:4-6, pages 454-461.
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Anna Pohl, Heiko Meider & Michael Springborg. (1994) On the Peierls' distortion and the local-density approximation. Journal of Molecular Structure: THEOCHEM 305, pages 165-173.
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Michael Springborg. (1994) Gap states and localized orbitals in quasi-one-dimensional systems. Solid State Communications 89:8, pages 665-668.
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