Search Results - "ayub, Ali Raza"

Structural, optical and photovoltaic properties of unfused Non-Fullerene acceptors for efficient solution processable organic solar cell (Estimated PCE greater than 12.4%): A DFT approach by Yaqoob, Umer, Raza Ayub, Ali, Rafiq, Sidra, Khalid, Muhammad, El-Badry, Yaser A., El-Bahy, Zeinhom M., Iqbal, Javed

“…[Display omitted] For the maximum photovoltaic outputs, molecular modelling was incurred in reported molecules BDCl2F and TClC2F - having PCE value up to 12.4%…”
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Controlled supramolecular interaction to enhance the bioavailability of hesperetin to targeted cancer cells through graphyne: a comprehensive in silico study by Khan, Maroof Ahmad, Iqbal, Javed, Ilyas, Mubashar, Ayub, Ali Raza, Zhu, Yanhong, Li, Hui

“…In the current study, the drug carrier efficiency of graphyne (GRP) for the transfer of the hesperetin (HPT) drug is evaluated for the first time. The GRP…”
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Silver cluster doped graphyne (GY) with outstanding non-linear optical properties by Zahid, Saba, Rasool, Alvina, Ayub, Ali Raza, Ayub, Khurshid, Iqbal, Javed, Al-Buriahi, M S, Alwadai, Norah, Somaily, H H

“…This research study addresses the computational simulations of optical and nonlinear optical (NLO) characteristics of silver (Ag) cluster doped graphyne (GY)…”
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Computational and theoretical study of graphitic carbon nitride (g-C3N4) as a drug delivery carrier for lonidamine drug to treat cancer by Asif, Khadija, Perveen, Mehvish, Khera, Rasheed Ahmad, Nazir, Sidra, Raza Ayub, Ali, Asif, Tehreem, Shabbir, Muhammad, Iqbal, Javed

“…[Display omitted] •Graphitic carbon nitride is explored as a carrier for lonidamine drug.•NCI plot illustrated that weak forces are present between lonidamine…”
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Self-assembled crown ether (15CR5) with alkaline earth metals to stimulate nonlinear optical properties: The comprehensive study by silico technique by Ali, Qasim, Javed, Haiqa, Ismaeel, Muhammad, Raza Ayub, Ali, Asif Javed, H.M., Iqbal, Javed, Shabir Mahr, Muhammad

“…[Display omitted] •A well demonstration of DFT potential to assess the enhancement of Nonlinear optical response of 15CR5 based complexes in relation to pure…”
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Designing of cyanobenzene based small molecules with suitable photovoltaic parameters for organic solar cells by Khan, Memoona, Jilani, Faiza, Ayub, Amna, Naseem, Zubera, Ayub, Ali Raza, Mahr, Muhammad Shabir, Iqbal, Javed

“…In this research work, a theoretical analysis of the photovoltaic properties of nonfullerene organic solar cells is performed. Four molecules have been…”
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Bio-based silsesquioxanes nano hybrids for enhancing the tribological performance of silicone oil: A DFT and experimental study by Ahmed, Numan, Nawaz Bhatti, Haq, Mahmood Baitab, Danish, Iftikhar, Hassan, Raza Ayub, Ali, ur Rehman, Khalil, Farooq, Rashid, Fan, Hong

“…[Display omitted] •Bio-based environmental friendly and long-envisioned next generation nano lubricant additive was prepared for enhancing the tribological…”
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Isolation and characterization of flavonoids from roots of Rauvolfia serpentina and evaluation of their hypotensive potential through angiotensin-converting enzyme (ACE) inhibition mode of action by Jahan, Nazish, Hussian, Farieha, Ayub, Ali Raza, Ilyas, Mubashar, Khan, Maroof Ahmad, Manzoor, Rahat, Khan, Waqar Azeem

“…The purpose of this research was to characterize and identify novel bioactive flavonoids in Rauvolfia serpentina roots as natural, safe, and efficacious…”
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Synthesis of nickel, calcium and magnesium naphthalene diimide complexes as supercapacitor materials by Hussain, Wajid, Khan, Maroof Ahmad, Li, Zhongkui, Iqbal, Muhammad Javed, Mahmood, Ayyaz, Hökelek, Tuncer, Naveed, Muhammad, Ayub, Ali Raza, Li, Hui

“…Three novel coordination complexes [Ni(H 2 L1)(DMF)] (Complex 1 ), [Ca(H 2 L2)(DMF)] (Complex 2 ), and [Mg(H 2 L2)] (Complex 3 ) have been synthesized…”
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A Quantum Chemical Study of Outstanding Structural, Electronic and Nonlinear Optical Polarizability of Boron Nitride (B12N12) Doped with Super Salt (P7BaNO3) by Ayub, Ali Raza, Yaqoob, Umer, Rafiq, Sidra, Shehzad, Rao Aqil, Ayub, Khurshid, Iqbal, Javed, Li, Hui, Mahmoud, K. H., Elsayed, Khaled A.

“…Theoretical study of super salt doped on B 12 N 12 was conducted using density functional theory. B3LYP is used with basis set LanL2DZ (a suitable basis set…”
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Nonlinear Optical Properties of Hybrid Materials of Neodymium Metal Doped Boron Nitride: Comprehensively Study via Silico-Technique by ayub, Ali Raza, Zeshan, Muhammad, Khan, Maroof Ahmad, kalsoom, Shehwas, Arshad, Salba, Ghani, Naila, Ateeb, Muhammad, Dad, Muhammad Umar, Alam, Mohammad Mahtab, Ayub, Khurshid, Iqbal, Javed

“…The optical and nonlinear optical (NLO) properties of pure boron nitride (BN) and neodymium (Nd) metal-doped BN compounds were investigated in this research…”
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Relative study of Ni sulfides synthesized from single and multisource precursors for photocatalytic and battery applications by Khan, Maroof Ahmad, Hussain, Wajid, Tufail, Khurrum, Sulaman, Muhammad, Ayub, Ali Raza, Khan, Waqar Azeem, Li, Hui

“…Chalcogenide nanoparticles and their morphologies have contributed to the most prominent nano-chemistry field under their ease of fabrication and assorted…”
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Enhancing Graphene Oxide Production and Its Efficacy in Adsorbing Crystal Violet: An In‐Depth Study of Thermodynamics, Kinetics, and DFT Analysis by Bourachdi, Soukaina El, El Ouadrhiri, Faiçal, Moussaoui, Fatima, Saleh, Ebraheem Abdu Musad, Amri, Abdelhay El, Althomali, Raed H., Kassem, Asmaa F., Moharam, Marwa Mostafa, Ayub, Ali raza, Husain, Kakul, Hassan, Ismail, Lahkimi, Amal

“…The textile industry’s waste often contains excessive amounts of crystal violet (CV), leading to environmental concerns. Graphene oxide has been studied as a…”
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Therapeutic potential of graphyne as a new drug-delivery system for daunorubicin to treat cancer: A DFT study by Munir, Iqra, Perveen, Mehvish, Nazir, Sidra, Khera, Rasheed Ahmad, Ayub, Ali Raza, Ayub, Khurshid, Iqbal, Javed

“…•Graphyne is explored as a carrier for daunorubicin drug.•Graphyne possess significant therapeutic potential as a drug carrier.•For visual explanation of…”
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Tuning the optoelectronic properties of benzodithiophene based donor materials and their photovoltaic applications by Naveed, Ayesha, Khera, Rasheed Ahmad, Azeem, Urwah, Zubair, Iqra, Farhat, Afifa, Ayub, Ali Raza, Iqbal, Javed

“…To improve the quantum efficiency and device performance of OSCs, four new BDTS-2DPP based donor molecules were designed, flanked with variable non-fullerene…”
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Theoretical and computational study on electronic effect caused by electron withdrawing/electron-donating groups upon the coumarin thiourea derivatives by Musawwir, Amtul, Farhat, Afifa, Khera, Rasheed Ahmad, Ayub, Ali Raza, Iqbal, Javed

“…Note. The eighteen new molecules were theoretically designed via functionalization of reference (cummarin thiourea) with different electron donating and…”
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Enhanced linear and nonlinear optical response of superhalogen (Al7) doped graphitic carbon nitride (g-C3N4) by Shehzad, Rao Aqil, Iqbal, Javed, Ayub, Khurshid, Nawaz, Faisal, Muhammad, Shabbir, Ayub, Ali Raza, Iqbal, Saleem

“…•Effect of Al7 on g-C3N4 is investigated for the second- and third-order NLO polarizabilities.•Doping reduces the band gap by about 50 % in the single doped…”
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Tuning the optoelectronic properties of oligothienyl silane derivatives and their photovoltaic properties by Sikandar, Rubab, Farhat, Afifa, Khera, Rasheed Ahmad, Jabeen, Sobia, Ayub, Ali Raza, Langer, Peter, Iqbal, Javed

“…Four new Donor-Acceptor (D-A) type oligothiophenes based structures (C1–C4) were designed by substituting different acceptors moieties around tetrahedral…”
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Non-linear optical properties of hybrid materials of (OLi3) superalkali doped perylene diimide (PDI) derivative: comprehensively study via silico-technique by Ayub, Ali Raza, Zeshan, Muhammad, Salba, Dad, Muhammad Umar, Li, Hui, Iqbal, Javed

“…Abstract PDI-Imidazole and PDI-Imidazole combined with OLi 3 (OLi 3 @PDI-Imidazole) were the two types of materials that we examined in this study to see how…”
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Computational and theoretical study of subphthalocyanine based derivatives by varying acceptors to increase the efficiency of organic solar cells by Tariq, Rida, Khera, Rasheed Ahmad, Rafique, Hummera, Azeem, Urwah, Naveed, Ayesha, Ayub, Ali Raza, Iqbal, Javed

“…[Display omitted] •Four new Subphthalocyanine based donor materials are designed.•Different photovoltaic parameters of designed molecules are computed.•The…”
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