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The importance of conformational search: a test case on the catalytic cycle of the Suzuki–Miyaura cross-coupling

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  1. Article

    Open Access

    First theoretical framework for highly efficient photovoltaic parameters by structural modification with benzothiophene-incorporated acceptors in dithiophene based chromophores

    Now a days, researchers are constantly doing efforts to upgrade the performance of solar based devices with the aim of increasing the role of photovoltaic materials in modern hi-tech optoelectronic application...

    Muhammad Khalid, Rameez Ahmed, Iqra shafiq, Muhammad Arshad… in Scientific Reports (2022)

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  2. Article

    Open Access

    Influence of azacycle donor moieties on the photovoltaic properties of benzo[c][1,2,5]thiadiazole based organic systems: a DFT study

    Fullerene free organic chromophores are widely utilized to improve the efficacy of photovoltaic materials. Herein, we designed D-π-A-π-D form chromophores (TAZD1-TAZD5) via end-capped redistribution of donor moie...

    Iqra Shafiq, Muhammad Khalid, Muhammad Adnan Asghar, Rabia Baby… in Scientific Reports (2023)

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