Browsing by Author "Güleryüz, Cihat"
Now showing items 1-15 of 15
-
Computational designing of deferiprone based novel drugs as efficient anti-parkinson agents
Hassan, A.U.; Nkungli, N.K.; Güleryüz, Cihat (Plapiqui, 2023)Comprehensive and detailed density functional theory (DFT) computations are done herein at the M05-2X/6-31G(d) level of theory to scru-tinize the interactions of Fe3+ ions with computation-ally designed deferiprone (DFP)-based ... -
A DFT study on new photovoltaic dyes to investigate their NLO tuning at Near Infrared Region (NIR) as pull-push effect by end capped acceptors
Throughout the opto-electronic devices industry, organic materials with considerable nonlinear optical (NLO) capabilities are being used. By employing 4,6-di(thiophen-2-yl)pyrimidine as a standard molecule, a series for ... -
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) ... -
Doped graphene quantum dots UV-vis absorption spectrum: a high-throughput TDDFT study
We report on time-dependent density functional theory calculations of the excited states of 63 different graphene quantum dots (GQDs) in square shape with side lengths of 1, 1.5, and 2 nm. We investigate the systematics ... -
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) ... -
Excited state dependent fast switching NLO behavior investigation of sp2 hybridized donor crystal as D-π-A push–pull switches
Güleryüz, Cihat; Sumrra, Sajjad H.; Hassan, Abrar U.; Nkungli, Nyiang K.; Muhsan, Muhammad S.; Alshehri, Saad M. (Elsevier B.V., 2024)This research focused on the investigating electronic and optical properties of designed chromophores (TPTP1-TPTP5) to involve their comprehensive analysis, including geometry optimization, UV–Vis spectroscopy, analysis ... -
Exploration of deep UV-NLO responses of non-conjugated crystal systems by harnessing aprotic solvents: DFT vs experimental
This study introduces a newly found form of a non-conjugated crystal called 1,3,5-triazine-2,4,6-triamine polymorph (TT), TT ), which demonstrates a well-rounded UV nonlinear optical (NLO) behavior. By employing solvent-assisted ... -
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 ... -
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 ... -
Molecular engineering on tyrian puprle natural dye as TiO2 based fined tuned photovoltaic dye material: DFT molecular analysis
Güleryüz, Cihat; Hasan, Duha M.; Awad, Masar A.; Waheeb, Azal S.; Hassan, Abarar U.; Mohyuddin, Ayesha; Kyhoiesh, Hussein A. K.; Alotaibi, Mohammed T. (2024)In this research, molecular modification is employed to see the enhancement in the efficiency of Tyrian Purple (TP), a natural dye, for organic photovoltaic materials. By using Density Functional Theory (DFT) based molecular ... -
Novel pull–push organic switches with D–π–A structural designs: computational design of star shape organic materials
Hassan, Abrar U.; Mohyuddin, Ayesha; Güleryüz, Cihat; Nadeem, Sohail; Nkungli, Nyiang K.; Hassan, Sadaf U.; Javed, Mohsin (Springer, 2022)The structural alteration with π-linkers was used to design a donor–acceptor type series of 2,2′-(pyrimidine-4,6-diyl)bis(2,3-dihydro-1,3-benzothiazole) (PB)-based chromophores (AH1–AH7) to exploit the adjustments in 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 ... -
Structural and electronic (Absorption and fluorescence) properties of a stable triplet diphenylcarbene: A DFT Study
Hassan, Abrar; Mohyuddin, Ayesha; Nadeem, Sohail; Güleryüz, Cihat; Hassan, Sadaf; Javed, Mohsin; Muhsan, Muhammad Salman (2022)A triplet diphenylcarbene, bis[3-bromo-5-(trifuoromethyl)[1,1'-biphenyl]-4-yl]methylidene (B3B), with exceptional stability was discovered by chemists from Japan's Mie University. To investigate its diferent quantum chemical ... -
Theoretical calculations of nonlinear optical responses for interpreting nonconjugated molecular systems to affect non-optimal properties
Understanding the intricacies of polymorphic origins in nonconjugated crystal systems is crucial for optimizing their properties. This study focuses on the crystal growth, characterization, and nonlinear optical (NLO) ... -
Theoretical probing of 3D nano metallic clusters as next generation non-linear optical materials
Hassan, Abrar U.; Sumrra, Sajjad H.; Nkungli, Nyiang K.; Güleryüz, Cihat (Elsevier, 2022)The excess electron containing compounds have exceptional initial hyper polarizabilities (σ), making them promising nominees for next generation non-linear optical materials. We investigated the geometric, thermodynamic, ...
