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排序方式: 共有618条查询结果,搜索用时 203 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.
Siddiqui Abuzar Abid Chamkha Ali J. 《Journal of Thermal Analysis and Calorimetry》2020,142(3):1345-1360
Journal of Thermal Analysis and Calorimetry - The steady flow of a nanofluid (mixture of titanium dioxide and water) in a rectangular channel under the influence of an inclined magnetic field is... 相似文献
3.
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
4.
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
5.
Qamar Uddin Ahmed Abdul Hasib Mohd Ali Sayeed Mukhtar Meshari A. Alsharif Humaira Parveen Awis Sukarni Mohmad Sabere Mohamed Sufian Mohd. Nawi Alfi Khatib Mohammad Jamshed Siddiqui Abdulrashid Umar Alhassan Muhammad Alhassan 《Molecules (Basel, Switzerland)》2020,25(23)
In recent years, there is emerging evidence that isoflavonoids, either dietary or obtained from traditional medicinal plants, could play an important role as a supplementary drug in the management of type 2 diabetes mellitus (T2DM) due to their reported pronounced biological effects in relation to multiple metabolic factors associated with diabetes. Hence, in this regard, we have comprehensively reviewed the potential biological effects of isoflavonoids, particularly biochanin A, genistein, daidzein, glycitein, and formononetin on metabolic disorders and long-term complications induced by T2DM in order to understand whether they can be future candidates as a safe antidiabetic agent. Based on in-depth in vitro and in vivo studies evaluations, isoflavonoids have been found to activate gene expression through the stimulation of peroxisome proliferator-activated receptors (PPARs) (α, γ), modulate carbohydrate metabolism, regulate hyperglycemia, induce dyslipidemia, lessen insulin resistance, and modify adipocyte differentiation and tissue metabolism. Moreover, these natural compounds have also been found to attenuate oxidative stress through the oxidative signaling process and inflammatory mechanism. Hence, isoflavonoids have been envisioned to be able to prevent and slow down the progression of long-term diabetes complications including cardiovascular disease, nephropathy, neuropathy, and retinopathy. Further thoroughgoing investigations in human clinical studies are strongly recommended to obtain the optimum and specific dose and regimen required for supplementation with isoflavonoids and derivatives in diabetic patients. 相似文献
6.
Siddiqui Madiha M. Nagargoje Amol A. Akolkar Satish V. Sangshetti Jaiprakash N. Khedkar Vijay M. Pisal Parshuram M. Shingate Bapurao B. 《Research on Chemical Intermediates》2022,48(3):1199-1225
Research on Chemical Intermediates - A simple and efficient protocol has been developed for the synthesis of new1,2,3-triazole-2,3-dihydroquinazolin-4[1H]-one (DHQ) conjugates(6a?j) via... 相似文献
7.
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
8.
9.
Anwar Sadat M. Alam Ashfaq Ahmad Bina Shaheen Siddiqui 《Natural product research》2015,29(24):2291-2294
Ethanol extract of the aerial parts of Bergenia ligulata was subjected to solvent–solvent separation followed by various chromatographic techniques that lead to isolation of bergenine (1), p-hydroxybenzoyl bergenin (2), 11-O-galloylbergenin (3) and methyl gallate (4) as major constituents. Ethyl acetate fraction showed a dose-dependent urease inhibitory pattern with IC50 value of 54μg/mL. Structures of compounds 1 and 3 were established by XRD and 2, 4 by NMR. All these compounds were subjected to DPPH scavenging activity, reducing power assay and urease inhibitory activity. The EC50 7.45 ± 0.2 μg/mL and 5.39 ± 0.28 μg/mL values in terms of antioxidant and reducing power, respectively, were less for 3. Compounds 1–3 showed moderate to significant urease inhibitory potential with IC50 57.1 ± 0.7, IC50 48.4 ± 0.3 and 38.6 ± 1.5. Antioxidant activities and urease inhibitory potential were investigated and compound 3 was found to be the most active. 相似文献
10.
Farhan M. Khan Muhammad A. Abbasi Aziz-ur-Rehman Sabahat Z. Siddiqui Abdul R. Sadiq Butt Hussain Raza Ayesha Zafar Syed A. Ali Shah Muhammad Shahid Sung-Yum Seo 《Journal of heterocyclic chemistry》2021,58(5):1089-1103
By using a convergent methodology, a novel series of N-arylated 4-yl-benzamides containing a bi-heterocyclic thiazole–triazole core was synthesized, and the structures of these hybrid molecules, 9a–k , were corroborated through spectral analyses. The in vitro studies of these multifunctional molecules demonstrated their potent carbonic anhydrase inhibition relative to the standard used. The kinetics mechanism was exposed by Lineweaver–Burk plots, which revealed that 9j inhibited carbonic anhydrase non-competitively by forming an enzyme-inhibitor complex. The inhibition constants Ki calculated from Dixon plots for this compound was 1.2 μM. The computational study was also persuasive with the experimental results, and these molecules disclosed good results of all scoring functions and interactions, which suggested a good binding to carbonic anhydrase. So, it was predicted from the inferred results that these molecules might be considered as promising medicinal scaffolds for various diseases related to the uncontrolled production of this enzyme. 相似文献