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Assessing the electrochemical properties of polypyridine and polythiophene for prospective applications in sustainable organic batteries

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Bridge-driven aggregation control in dibenzofulvene–naphthalimide based donor–bridge–acceptor systems: enabling fluorescence enhancement, blue to red emission and solvatochromism

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The trade-off between electrochromic stability and contrast of a thiophene—Quinoxaline copolymer

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Charge Transport and Rectification in Donor–Acceptor Dyads

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Role of Polymer in Hybrid Polymer/PbS Quantum Dot Solar Cells

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Defining donor and acceptor strength in conjugated copolymers

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Optical properties of P3HT and N2200 polymers: a performance study of an optimally tuned DFT functional

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Tailoring the functional properties of BTC through metal doping (Mg, Al, Fe, Ce) for enhanced optical, photocatalytic, and radiation-shielding performance

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Development of New Photovoltaic Conjugated Polymers Based on Di(1-benzothieno)[3,2-b:2′,3′-d]pyrrole: Benzene Ring Extension Strategy for Improving Open-Circuit Voltage

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Macromolecules, 2015, 48, 5213
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Evaluation of photovoltaic properties and effective conjugated length of DTTTD-based polymers as donor in BHJ solar cells; quantum chemical approach

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Substrate-induced crystallization of the conjugated polymer TQ1: Theoretical prediction, nucleation and growth style identification through single chain resolved structures and crystallization kinetics analysis

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Temperature-Dependent Optical Properties of Flexible Donor–Acceptor Polymers

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J. Phys. Chem. C, 2015, 119, 6453
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Trifluoromethyl-Substituted Large Band-Gap Polytriphenylamines for Polymer Solar Cells with High Open-Circuit Voltages

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Effect of fluorination of the donor unit on the properties of benzodithiophene-triazole based donor-acceptor systems for polymer solar cells: A computational investigation

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Computational and Theoretical Chemistry, 2019, 1165, 112564
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One-Step Synthesis of Precursor Oligomers for Organic Photovoltaics: A Comparative Study between Polymers and Small Molecules

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Application of quantum chemical methods in polymer chemistry

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Synthetic Route to Conjugated Donor–Acceptor Polymer Brushes via Alternating Copolymerization of Bifunctional Monomers

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Design, Synthesis and Computational Study of Fluorinated Quinoxaline‐Oligothiophene‐based Conjugated Polymers with Broad Spectral Coverage

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Effect of Organic Molecular Volume on Organic Photodiodes

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High‐Performance Hole Transport and Quasi‐Balanced Ambipolar OFETs Based on D–A–A Thieno‐benzo‐isoindigo Polymers

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On the Design of Host–Guest Light‐Emitting Electrochemical Cells: Should the Guest be Physically Blended or Chemically Incorporated into the Host for Efficient Emission?

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Exploring the origin of high optical absorption in conjugated polymers

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Optical properties of donor–acceptor conjugated copolymers: A computational study

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Chemical Physics Letters, 2017, 678, 9
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Chalcogen‐Substituted Fluorinated π‐Conjugated Systems: DFT‐Guided Insights Into Optoelectronic Properties, Luminescence Behavior, and Photovoltaic Performance

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Effect of Acceptor Strength on Optical and Electronic Properties in Conjugated Polymers for Solar Applications

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J. Am. Chem. Soc., 2015, 137, 5759
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Review on the DFT computation of bulk heterojunction and dye-sensitized organic solar cell properties

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DFT molecular modeling studies of D-π-A-π-D type cyclopentadithiophene-diketopyrrolopyrrole based small molecules donor materials for organic photovoltaic cells

Rania Zaier and Sahbi Ayachi

Optik, 2021, 239, 166787
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