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排序方式: 共有223条查询结果,搜索用时 15 毫秒
1.
Muhammad Usman Khan Muhammad Yasir Mehboob Riaz Hussain Zainab Afzal Muhammad Khalid Muhammad Adnan 《International journal of quantum chemistry》2020,120(22):e26377
The development of organic electron acceptor materials is one of the key factors for realizing high-performance organic solar cells (OSCs). Nonfullerene electron acceptors, compared to traditional fullerene acceptor materials, have gained much impetus owing to their better optoelectronic tunabilities and lower cost, as well as higher stability. Therefore, 5 three-dimensional (3D) cross-shaped acceptor materials having a spirobifullerene core flanked with 2,1,3-benzothiadiazole are designed from a recently synthesized highly efficient acceptor molecule SF(BR) 4 and are investigated in detail with regard to their use as acceptor molecules in OSCs. The density functional theory (DFT) and time-dependent DFT (TDDFT) calculations have been performed for the estimation of frontier molecular orbital (FMO) analysis, density of states analysis, reorganization energies of electron and hole, dipole moment, open-circuit voltage, photo-physical characteristics, and transition density matrix analysis. In addition, the structure-property relationship is studied, and the influence of end-capped acceptor modifications on photovoltaic, photo-physical, and electronic properties of newly selected molecules ( H1-H5 ) is calculated and compared with reference ( R ) acceptor molecule SF(BR) 4 . The structural tailoring at terminals was found to effectively tune the FMO band gap, energy levels, absorption spectra, open-circuit voltage, reorganization energy, and binding energy value in selected molecules H1 to H5 . The 3D cross-shaped molecules H1 to H5 suppress the intermolecular aggregation in PTB7-Th blend, which leads to high efficiency of acceptor material H1 to H5 in OSCs. Consequently, better optoelectronic properties are achieved from designed molecules H1 to H5 . It is proposed that the conceptualized molecules are superior than highly efficient spirobifullerene core-based SF(BR) 4 acceptor molecules and, thus, are recommended to experiments for future developments of highly efficient solar cells. 相似文献
2.
Afzal Asif Mohammed Samee A. D. Abdul Razak R. K. Ramis M. K. 《Journal of Thermal Analysis and Calorimetry》2021,144(4):1271-1285
Journal of Thermal Analysis and Calorimetry - The operating temperature of Li-ion batteries used in modern electric vehicles should be maintained within an allowable range to avoid thermal runaway... 相似文献
3.
Afzal Hafiz Muhammad Shehzad Farrukh Zubair Mukarram Bakather Omer Yahya Al-Harthi Mamdouh A. 《Journal of Thermal Analysis and Calorimetry》2020,139(1):353-365
Journal of Thermal Analysis and Calorimetry - This article discusses the effect of microwave irradiation on the thermal properties of poly(vinyl alcohol)/graphene nanocomposites, prepared using a... 相似文献
4.
Meccanica - The present research focuses on dynamic flow control management using tiny jets with three combinations; the first one located at 90° intervals of the base, the second one located... 相似文献
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6.
Azeema Munir Burcin Bozal-Palabiyik Gokcen Eren Afzal Shah Saqib Ali Noor Uddin Dr. Bengi Uslu 《Electroanalysis》2021,33(7):1761-1770
This paper demonstrates a Schiff base i. e. 5-(diethylamino)-2-((2,6-diethylphenylimino)methyl)phenol (5-DDMP) that was sensed by DNA biosensor. dsDNA was immobilized onto GCE modified with functionalized multi-walled carbon nanotubes to prepare a biosensor. The efficiency of dsDNA biosensor was determined and binding of 5-DDMP with dsDNA was searched by UV-vis spectrophotometry and differential pulse voltammetry. Molecular docking simulations between 5-DDMP and dsDNA were explored and as a result, a hydrogen bond and a π-π contact were observed between 5-DDMP and deoxyguanosine base (dG22) of the strand B, deoxyadenosine base (dA5) of the strand A, respectively. These studies could be useful for new anticancer drug design and development. 相似文献
7.
Syed Sarim Imam Sultan Alshehri Mohammad A. Altamimi Afzal Hussain Wajhul Qamar Sadaf Jamal Gilani Ameeduzzafar Zafar Nabil K. Alruwaili Saleh Alanazi Bjad K. Almutairy 《Molecules (Basel, Switzerland)》2021,26(11)
The present research work is designed to prepare and evaluate piperine liposomes and piperine–chitosan-coated liposomes for oral delivery. Piperine (PPN) is a water-insoluble bioactive compound used for different diseases. The prepared formulations were evaluated for physicochemical study, mucoadhesive study, permeation study and in vitro cytotoxic study using the MCF7 breast cancer cell line. Piperine-loaded liposomes (PLF) were prepared by the thin-film evaporation method. The selected liposomes were coated with chitosan (PLFC) by electrostatic deposition to enhance the mucoadhesive property and in vitro therapeutic efficacy. Based on the findings of the study, the prepared PPN liposomes (PLF3) and chitosan coated PPN liposomes (PLF3C1) showed a nanometric size range of 165.7 ± 7.4 to 243.4 ± 7.5, a narrow polydispersity index (>0.3) and zeta potential (−7.1 to 29.8 mV). The average encapsulation efficiency was found to be between 60 and 80% for all prepared formulations. The drug release and permeation study profile showed biphasic release behavior and enhanced PPN permeation. The in vitro antioxidant study results showed a comparable antioxidant activity with pure PPN. The anticancer study depicted that the cell viability assay of tested PLF3C2 has significantly (p < 0.001)) reduced the IC50 when compared with pure PPN. The study revealed that oral chitosan-coated liposomes are a promising delivery system for the PPN and can increase the therapeutic efficacy against the breast cancer cell line. 相似文献
8.
The natural convection boundary layer on a horizontal plate with suction is investigated. The similar solutions of the boundary layer equations require suction to vary as a power law. The similarity equations have been integrated for various values of suction parameter and Prandtl number =0.72 and 6.8. For non-similar flow situation, a large suction approximation has been developed using the asymptotic approach. It is shown that large suction approximation is surprisingly good even for moderate values of suction parameter.
Einflüsse großer Wirkung auf die Grenzschicht bei freier Konvektion an einer horizontalen Platte
Zusammenfassung Es wird die Grenzschicht bei freier Konvektion auf einer horizontalen Platte unter Saugwirkung untersucht. Die Ähnlichkeitslösungen der Grenzschichtgleichungen machen es erforderlich, die Saugwirkung in Form eines Exponentialansatzes zu variieren. Die Ähnlichkeitsgleichungen wurden für verschiedene Werte des Saugparameters und für Prandtl-Zahlen zwischen 0,72 und 6,8 integriert. Für nicht-ähnliche Strömungszustände wurde eine Lösung für die Saugwirkung auf der Basis der asymptotischen Näherung entwickelt. Es wird gezeigt, daß die Näherungslösung für große Saugwirkung auch erstaunlich gute Ergebnisse für geringe Werte von Saug-Parametern liefert.相似文献
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10.
Shamsa Munir Afzal Shah Abdur Rauf Amin Badshah Hidayat Hussain Zia-ur-Rehman Zahoor Ahmad 《Comptes Rendus Chimie》2013,16(12):1140-1146
The present work reports the redox mechanism of 5-hydroxynaphthalene-1,4-dione (HND), commonly known as juglone, in buffered aqueous media having 50% of ethanol. HND followed different mechanistic routes depending upon the pH of the media and more than one pKa were evaluated from the changes in the slope of the Ep vs. pH plot. The change of pH from acidic to neutral conditions was found to switch the mechanism from CEC to EE mechanism. Pulse techniques were utilized to determine the number of electrons involved in the oxidation and/or the reduction step and to ensure the nature of the redox process. Based upon the obtained results, an electrode reaction mechanism was proposed. Computational studies of HND supported the experimental results. UV-Visible spectroscopy was also employed for the detailed characterization of the compound in a wide range of pH and for the determination of its pKa. 相似文献