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Effect of π-bridge units on properties of A–π–D–π–A-type nonfullerene acceptors for organic solar cells

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Phys. Chem. Chem. Phys., 2018, 20, 14200
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Theoretical investigations of the small molecular acceptor materials based on oligothiophene – naphthalene diimide in organic solar cells

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RSC Adv., 2016, 6, 102159
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Optimizing electron-rich arylamine derivatives in thiophene-fused derivatives as π bridge-based hole transporting materials for perovskite solar cells

Xiaorui Liu and Xing Liu

RSC Adv., 2019, 9, 24733
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High performance asymmetrical push–pull small molecules end-capped with cyanophenyl for solution-processed solar cells

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Chem. Commun., 2014, 50, 10251
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Cyano-substitution on the end-capping group: facile access toward asymmetrical squaraine showing strong dipole–dipole interactions as a high performance small molecular organic solar cells material

Daobin Yang, Yan Jiao, Lin Yang, Yao Chen, Satoshi Mizoi, Yan Huang, Xuemei Pu, Zhiyun Lu, Hisahiro Sasabe and Junji Kido

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Exploring the electronic properties of carbon nanoflake-based charge transport materials for perovskite solar cells: a computational study

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Phys. Chem. Chem. Phys., 2025, 27, 7611
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Rational design of (D-A) copolymers towards high efficiency organic solar cells: DFT and TD-DFT study

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Theoretical Estimation of Donor Strength of Common Conjugated Units for Organic Electronics

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Theoretical study of the effect of D-A type polymer donors on the performance of Y6-based organic solar cells

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Organic Electronics, 2024, 124, 106963
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Theoretical Strategy To Design Novel n-Type Copolymers Based on Anthracene Diimide and Pyrido[2,3-g]quinoline Diimide for Organic Solar Cells

Zhiyong Fu, Wei Shen, Xiaoqin Tang, Min He, Rongxing He and Ming Li

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Application of an inverse-design method for designing new branched thiophene oligomers for bulk-heterojunction solar cells

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Narrow-band gap Benzodipyrrolidone (BDPD) based donor conjugated polymer: A theoretical investigation

Mudan Yu, Linghai Zhang, Qiang Peng, Hongbo Zhao and Jinwei Gao

Computational and Theoretical Chemistry, 2015, 1055, 88
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DFT and TD-DFT studies on the electronic and optical properties of linear π-conjugated cyclopentadithiophene (CPDT) dimer for efficient blue OLED

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Optical Materials, 2019, 91, 108
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Theoretical Calculations for Highly Selective Direct Heteroarylation Polymerization: New Nitrile-Substituted Dithienyl-Diketopyrrolopyrrole-Based Polymers

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DFT and TD-DFT design of small π-conjugated molecules with narrow band gap and high efficiency for organic solar cells

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Exploring excited states using Time Dependent Density Functional Theory and density-based indexes

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Theoretical investigations on enhancing the performance of terminally diketopyrrolopyrrole-based small-molecular donors in organic solar cell applications

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Theoretical investigation on the effect of fluorine and carboxylate substitutions on the performance of benzodithiophene-diketopyrrolopyrrole-based polymer solar cells

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Theoretical studies of squaraine and functionalized 2,1,3-benzothiadiazole molecules for solar cell applications

M. Gayathri Mohan, Aravind Krishnan, Beena James, Pearl Augustine and P. Manoj

Materials Today: Proceedings, 2020, 33, 1268
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Promising small molecule Pechmann dye analogue donors with low interfacial charge recombination for photovoltaic application: A DFT study

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Effect of electron‐withdrawing groups on photovoltaic performance of thiophene‐vinyl‐thiophene derivative and benzochalcogenadiazole based copolymers: A computational study

Labanya Bhattacharya, Smruti R. Sahoo, Sagar Sharma and Sridhar Sahu

Int J of Quantum Chemistry, 2019, 119
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Theoretical Investigations on Naphthodithiophene Diimide‐Based Copolymers as Acceptor for All‐Polymer Solar Cell Applications

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ChemistrySelect, 2016, 1, 1662
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A theoretical exploration of the effect of fluorine and cyano substitutions in diketopyrrolopyrrole-based polymer donor for organic solar cells

Zhi-Wen Zhao, Qing-Qing Pan, Shuang-Bao Li, Yu-Ai Duan, Yun Geng, Min Zhang and Zhong-Min Su

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A probe into underlying factors affecting utrafast charge transfer at Donor/IDIC interface of all-small-molecule nonfullerene organic solar cells

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Journal of Photochemistry and Photobiology A: Chemistry, 2019, 375, 1
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Quantum chemical analysis and molecular dynamics simulations to study the impact of electron-deficient substituents on electronic behavior of small molecule acceptors

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Theoretical Insights into the Effect of Conjugated Cores on Optical and Photovoltaic Properties of Small Molecule Acceptors for Organic Solar Cells

Guo Yin, Shuang Cai, Yangling Wang and Zhiwen Zhao

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Synthesis, Structure and Properties of Fused π‐Extended Acridone Derivatives

Hongshuai Gao and Gang Zhang

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Theoretical Study on the Rational Design of Cyano-Substituted P3HT Materials for OSCs: Substitution Effect on the Improvement of Photovoltaic Performance

Meng Qiu, Rasmus G. Brandt, Yingli Niu, Xichang Bao, Donghong Yu, Ning Wang, Liangliang Han, Liangmin Yu, Shuwei Xia and Renqiang Yang

J. Phys. Chem. C, 2015, 119, 8501
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Theoretical design of new small molecules with a low band-gap for organic solar cell applications: DFT and TD-DFT study

W. Taouali, Mark E. Casida, Ala Aldin M.H.M. Darghouth and K. Alimi

Computational Materials Science, 2018, 150, 54
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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

Mohd Shavez, Juri Goswami and Aditya N. Panda

Computational and Theoretical Chemistry, 2019, 1165, 112564
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Strategy to Modulate the Electron-Rich Units in Donor–Acceptor Copolymers for Improvements of Organic Photovoltaics

Xiaorui Liu, Wei Shen, Rongxing He, Yafei Luo and Ming Li

J. Phys. Chem. C, 2014, 118, 17266
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Assessing Effects of Different π bridges on Properties of Random Benzodithiophene-thienothiophene Donor and Non-fullerene Acceptor Based Active Layer

Mohd Shavez and Aditya N. Panda

J. Phys. Chem. A, 2021, 125, 9852
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Insights into Halogen Atom Effects on Donor–Acceptor Complexes in Organic Solar Cells: A Density Functional Theory Study on Quinoxylated Donors Family

Alessandro Romo‐Gutiérrez, Zuriel Natanael Cisneros‐García, Carlos Iván Méndez‐Barrientos and Jaime Gustavo Rodriguez‐Zavala

ChemPhysChem, 2025, 26
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Synthesis of Cyano-Substituted Conjugated Polymers for Photovoltaic Applications

Mun Ho Yang, Ho Cheol Jin, Joo Hyun Kim and Dong Wook Chang

Polymers, 2019, 11, 746
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Density Functional Study on A-Units Based on Thieno[3,4-c]pyrrole-4,6-dione for Organic Solar Cells

Xiaoqin Tang, Wei Shen, Zhiyong Fu, Xiaorui Liu and Ming Li

Journal of Elec Materi, 2017, 46, 4825
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