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121.
Farhad Jafari Thomas Tonev Elena Toneva 《Proceedings of the American Mathematical Society》2005,133(11):3389-3394
In this paper we prove that cocycles of holomorphic flows on domains in the complex plane are automatically differentiable with respect to the flow parameter, and their derivatives are holomorphic functions. We use this result to show that, on simply connected domains, an additive cocycle is a coboundary if and only if this cocycle vanishes at the fixed point of the flow.
122.
Virtual screening for R-groups, including predicted pIC50 contributions, within large structural databases, using Topomer CoMFA 总被引:1,自引:0,他引:1
Cramer RD Cruz P Stahl G Curtiss WC Campbell B Masek BB Soltanshahi F 《Journal of chemical information and modeling》2008,48(11):2180-2195
Multiple R-groups (monovalent fragments) are implicitly accessible within most of the molecular structures that populate large structural databases. R-group searching would desirably consider pIC50 contribution forecasts as well as ligand similarities or docking scores. However, R-group searching, with or without pIC50 forecasts, is currently not practical. The most prevalent and reliable source of pIC50 predictions, existing 3D-QSAR approaches, is also difficult and somewhat subjective. Yet in 25 of 25 trials on data sets on which a field-based 3D-QSAR treatment had already succeeded, substitution of objective (canonically generated) topomer poses for the original structure-guided manual alignments produced acceptable 3D-QSAR models, on average having almost equivalent statistical quality to the published models, and with negligible effort. Their overall pIC50 prediction error is 0.805, calculated as the average over these 25 topomer CoMFA models in the standard deviations of pIC50 predictions, derived from the 1109 possible "leave-out-one-R-group" (LOORG) pIC50 contributions. (This novel LOORG protocol provides a more realistic and stringent test of prediction accuracy than the customary "leave-out-one-compound" LOO approach.) The associated average predictive r(2) of 0.495 indicates a pIC50 prediction accuracy roughly halfway between perfect and useless. To assess the ability of topomer-CoMFA based virtual screening to identify "highly active" R-groups, a Receiver Operating Curve (ROC) approach was adopted. Using, as the binary criterion for a "highly active" R-group, a predicted pIC50 greater than the top 25% of the observed pIC50 range, the ROC area averaged across the 25 topomer CoMFA models is 0.729. Conventionally interpreted, the odds that a "highly active" R-group will indeed confer such a high pIC50 are 0.729/(1-0.729) or almost 3 to 1. To confirm that virtual screening within large collections of realized structures would provide a useful quantity and variety of R-group suggestions, combining shape similarity with the "highly active" pIC50, the 50 searches provided by these 25 models were applied to 2.2 million structurally distinct R-group candidates among 2.0 million structures within a ZINC database, identifying an average of 5705 R-groups per search, with the highest predicted pIC50 combination averaging 1.6 log units greater than the highest reported pIC50s. 相似文献
123.
Farhad Heidary Ali Nemati Kharat Ali Reza Khodabakhshi 《Journal of Cluster Science》2016,27(1):193-211
A new type of ion-exchange nanocomposite membranes was prepared by addition of barium ferrite nanoparticles to a blend containing sulfonated poly (2,6-dimethyl-1,4-phenylene oxide) and sulfonated polyvinylchloride via a simple casting method. Hard magnetic BaFe12O19 nanoparticles were synthesized via a facile sonochemical-assisted reaction. Nanoparticles and nanocomposites were then characterized using scanning electron microscopy, Fourier transform infrared spectroscopy, X-ray diffraction and alternating gradient force magnetometer. Various characterizations revealed that the addition of different amounts of inorganic fillers could affect the membrane performance. The inorganic nanoparticles not only created extra pores and water channels that led to improve ion conductivity, but also provided higher permselectivity and transport number of counter-ions. 相似文献
124.
Amanj Kheradmand Ahmad Ramazani Saadat Abadi Farhad Khorasheh Morteza Baghalha Hiva Bahrami 《Polymer Science Series B》2016,58(3):271-277
In this study, we have reported the preparation of bi-supported Ziegler-Natta catalysts using magnesium ethoxide and graphene oxide as support. The polymerization process was carried out in slurry phase using triisobutylaluminum as a co-catalyst.The XRD analysis of TiCl4/graphene oxide/Mg(OEt)2 catalyst demonstrated that the space between the layers of graphene oxide had increased to 0.2 nm.The catalyst was characterized by XPS, BET, BJH, SEM, and TGA. The catalyst activity was studied for various Al/Ti molar ratios, and the catalyst activity was optimum at Al/Ti molar ratio of 315. 相似文献
125.
Abbasian Arani Ali Akbar Monfaredi Farhad 《Journal of Thermal Analysis and Calorimetry》2021,145(3):787-816
Journal of Thermal Analysis and Calorimetry - Increasing the energy demands has encouraged the development of novel archetypes solar receiver employed in sustainable energies. Parabolic trough... 相似文献
126.
Farhad Panahi Foroogh Bahrami Ali Khalafi-Nezhad 《Journal of the Iranian Chemical Society》2017,14(10):2211-2220
Modification of magnetic nanoparticle surface with l-carnosine dipeptide was developed using a simple chemical process. In order to synthesize this catalyst system, first, magnetic nanoparticles were modified with vinyl groups using trimethoxy(vinyl)silane. Next, the vinyl groups were oxidized with H2O2 to give the epoxy-functionalized MNPs. Reaction of l-carnosine with epoxide rings via amino group resulted in the functionalization of MNPs surface with l-carnosine, covalently. To explore high catalytic activity of this material, l-carnosine grafted on magnetic nanoparticles (Fe3O4@SiO2@LCar; l-CarMNP) was used as a highly efficient heterogeneous nano-organocatalyst in a multicomponent reaction in aqueous medium at room temperature. It was reusable at least for eight times without a significant decrease in its catalytic activity. The catalytic activity of l-CarMNP was compared with other magnetic nano-organocatalyst, and results demonstrate that l-CarMNP has high catalytic activity related to others tested. 相似文献
127.
Narges Seyyedi Farhad Shirini Mohaddeseh Safarpoor Nikoo Langarudi Setareh Jashnani 《Journal of the Iranian Chemical Society》2017,14(9):1859-1867
DABCO-based ionic liquids were utilized for the preparation of [1,2,4]triazolo/benzimidazolo quinazolinone and [1,2,4]triazolo[1,5-a]pyrimidine derivatives in the adequate procedures. These methods involve three-component reaction between aldehydes, β-diketones and 3-amino-1,2,4-triazole or 2-aminobenzimidazole in the presence of 1,4-disulfo-1,4-diazabicyclo[2.2.2]octane-1,4-diium chloride ([DABCO](SO3H)2(Cl)2) and 1,4-disulfo-1,4-diazabicyclo[2.2.2]octane-1,4-diium dihydrogen sulfate ([DABCO](SO3H)2(HSO4)2) as reusable and economical catalysts at 100 °C. These methods also show eco-friendly characters by elimination of solvent. Any by-product was not prepared through this method, and products were separated by a simple workup procedure. The other noticeable benefits of these procedures are excellent yields, short reaction times, mild reaction conditions and use of available and inexpensive materials. 相似文献
128.
Effects of nano graphene oxide as support on the product properties and performance of Ziegler–Natta catalyst in production of UHMWPE 下载免费PDF全文
Amanj Kheradmand Ahmad Ramazani S.A. Farhad Khorasheh Morteza Baghalha Hiva Bahrami 《先进技术聚合物》2015,26(4):315-321
The synthesis of mono‐ and bi‐supported Ziegler–Natta catalysts using magnesium etoxide Mg(OEt)2 and graphene oxide (GO) as catalyst support for production of Ultra High Molecular Weight Polyethylene (UHMWPE) is reported in this investigation. Nano‐graphene oxide was prepared by the modified Hummer's method and its structure was analyzed by XRD and FTIR indicating the presence of hydroxyl groups on graphene oxide and the formation of an exfoliated structure. The activity of TiCl4/Mg(OEt)2, TiCl4/Mg(OEt)2‐GO, and TiCl4/GO catalysts in terms of grams of PE produced per mmol of Ti per hour was experimentally obtained for catalysts with different ratios of co‐catalyst (triisobutylaluminium) to TiCl4. For all three series of catalysts, the activity curve showed an optimum point at a specific Al/Ti molar ratio. Catalyst activity was highest for TiCl4/Mg(OEt)2 and lowest for TiCl4/GO. The characterization of UHMWPE products indicated that the viscosity average molecular weight (Mv) was highest for the polymer produced by TiCl4/Mg(OEt)2 and lowest for the polymer produced by TiCl4/GO. Furthermore, thermogravimetric analysis (TGA), dynamic mechanical thermal analysis (DMTA), and mechanical tensile testing were conducted on the prepared polymers indicating that the polymer produced by TiCl4/GO had the highest thermal and mechanical properties, while these properties were at their minimum for polymers produced by TiCl4/Mg(OEt)2. Copyright © 2015 John Wiley & Sons, Ltd. 相似文献
129.
Farhad?SattariEmail author Edris?Faizabadi 《The European Physical Journal B - Condensed Matter and Complex Systems》2013,86(6):278
Based on the transfer-matrix method, we have investigated the spin-dependent transport properties of magnetic graphene superlattice in the presence of Rashba spin-orbit interaction (RSOI). It is shown that the angular range of the spin transmission probability through magnetic graphene superlattice can be efficiently controlled by the number of barriers. As the number of magnetic barriers increases, the angular range of the transmission through the magnetic superlattice decreases, the gaps in the transmission and conductivity versus energy become wider. It is also found that the spin conductivities oscillate with the Fermi energy and RSOI strength. Specifically, when a magnetic field is present, the spin polarisation can be observed, whereas for the RSOI alone it is zero. Application of such a phenomenon to design a spin polarised electron device based on the graphene material is anticipated. 相似文献
130.
Poly(4-vinylpyridinium) perchlorate, is a supported, recyclable, eco-benign catalyst for synthesis of substituted coumarins via Pechmann reaction using ultrasound irradiation at room temperature and neat condition in high yields with short reaction times. The catalyst was studied by FT-IR, X-ray diffraction, scanning electron microscope, thermo-gravimetric and energy dispersion X-ray analyses. All the products were extensively characterized by 1H NMR, FT-IR, MS and melting point analyses. This methodology offers momentous improvements over various options for the synthesis of coumarins with regard to yield of products, simplicity in operation and green aspects by avoiding toxic catalysts and solvents. Further, the catalyst can be reused and recovered for several times without loss of activity. 相似文献