Browsing by Author "Noreen, Sadaf"
Now showing items 1-3 of 3
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A machine learning and DFT assisted analysis of benzodithiophene based organic dyes for possible photovoltaic applications
Güleryüz, Cihat; Sumrra, Sajjad H.; Hassan, Abrar U.; Mohyuddin, Ayesha; Waheeb, Azal S.; Awad, Masar A.; Jalfan, Ayad R.; Noreen, Sadaf; Kyhoiesh, Hussein A.K.; El Azab, Islam H. (Elsevier B.V., 2025)We present a synergistic approach to combine Machine Learning (ML), Density Functional Theory (DFT), and molecular descriptor analysis for designing high-performance benzodithiophene (BDT) based chromophores. A dataset of ... -
DFT-guided structural modeling of end-group acceptors at Y123 core for sensitizers as high-performance organic solar dyes and NLO responses
Hassan, Abrar U.; Sumrra, Sajjad H.; Zafar, Muddassar; Mohyuddin, Ayesha; Noreen, Sadaf; Güleryüz, Cihat (2023)Context: The organic solar cells (OSCs) are being developed with the goal of improving their photovoltaic capabilities. Here, utilizing computational methods, six new nonfullerene acceptors (NFA) comprising dyes (A1-A6) ... -
Evaluating the electronic and structural basis of carbon selenide-based quantum dots as photovoltaic design materials : A DFT and ML analysis
Kadhum, Afaf M.; Waheeb, Azal S.; Awad, Masar A.; Hassan, Abrar U.; Sumrra, Sajjad H.; Güleryüz, Cihat; Mohyuddin, Ayesha; Noreen, Sadaf; Kyhoiesh, Hussein A.K.; Alotaibi, Mohammed T. (Elsevier Ltd, 2024)We present a new study on the design, discovery and space generation of carbon selenide based photovoltaic (PV) materials. By extending acceptors and leveraging density functional theory (DFT) and machine learning (ML) ...
