Browsing by Author "Abass, Zainab A."
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Exploring structural basis of photovoltaic dye materials to tune power conversion efficiencies: A DFT and ML analysis of Violanthrone
Sumrra, Sajjad H.; Güleryüz, Cihat; Hassan, Abrar U.; Abass, Zainab A.; Hanoon, Talib M.; Mohyuddin, Ayesha; Kyhoiesh, Hussein A.K.; Alotaibi, Mohammed T. (Elsevier Ltd, 2025)This study employs a systematic approach to modify Violanthrone (V) structures and analyze their impact on photovoltaic (PV) properties. We use cheminformatics based Python library based RDKit tool to calculate their ... -
On the quest for solar energy harvesters and nonlinear optics: a DFT exploration of A-D-D-A framework with varying sp2 hybridization
Güleryüz, Cihat; Rehman, Muhammad M. U.; Hassan, Abrar U.; Abass, Zainab A.; Mohyuddin, Ayesha; Zafar, Muddassar; Alotaibi, Mohammed T. (Springer, 2025)In response to address the constraints of fullerene analogues, scientists are constantly working on developing low-cost fullerene-free functionalization for nanoscale organic photovoltaics. During the present study, the ...
